REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ad8_1_A DATA FIRST_RESID 1 DATA SEQUENCE DADLDKQVNT AGAWPIATGG YYSQHNSPLA QINKSNVKNV KAAWSFSTGV DATA SEQUENCE LNGHEGAPLV IGDMMYVHSA FPNNTYALNL NDPGKIVWQH KPKQDASTKA DATA SEQUENCE VMCCDVVDRG LAYGAGQIVK KQANGHLLAL DAKTGKINWE VEVcDPKVGS DATA SEQUENCE TLTQAPFVAK DTVLMGcSGA ELGVRGAVNA FDLKTGELKW RAFATGSDDS DATA SEQUENCE VRLAKDFNSA NPHYGQFGLG TKTWEGDAWK IGGGTNWGWY AYDPKLNLFY DATA SEQUENCE YGSGNPAPWN ETMRPGDNKW TMTIWGRDLD TGMAKWGYQK TPHDEWDFAG DATA SEQUENCE VNQMVLTDQP VNGKMTPLLS HIDRNGILYT LNRENGNLIV AEKVDPAVNV DATA SEQUENCE FKKVDLKTGT PVRDPEFATR MDHKGTNIcP SAMGFHNQGV DSYDPESRTL DATA SEQUENCE YAGLNHIcMD WEPFMLPYRA GQFFVGATLA MYPGPNGPTK KEMGQIRAFD DATA SEQUENCE LTTGKAKWTK WEKFAAWGGT LYTKGGLVWY ATLDGYLKAL DNKDGKELWN DATA SEQUENCE FKMPSGGIGS PMTYSFKGKQ YIGSMYGVGG WPGVGLVFDL TDPSAGLGAV DATA SEQUENCE GAFRELQNHT QMGGGLMVFS L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.333 176.300 0.054 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 2 A N -0.027 122.820 122.820 0.045 0.000 1.978 2 A HA -0.172 4.116 4.320 -0.052 0.000 0.220 2 A C 1.668 179.297 177.584 0.075 0.000 1.170 2 A CA 2.658 54.732 52.037 0.061 0.000 0.636 2 A CB -0.898 18.128 19.000 0.045 0.000 0.810 2 A HN 0.606 nan 8.150 nan 0.000 0.448 3 D N -0.404 120.035 120.400 0.064 0.000 2.097 3 D HA -0.144 4.464 4.640 -0.052 0.000 0.195 3 D C 1.794 178.195 176.300 0.169 0.000 0.989 3 D CA 1.364 55.425 54.000 0.102 0.000 0.827 3 D CB -0.304 40.536 40.800 0.065 0.000 0.966 3 D HN 0.239 nan 8.370 nan 0.000 0.456 4 L N 0.849 122.162 121.223 0.151 0.000 2.042 4 L HA -0.145 4.164 4.340 -0.052 0.000 0.210 4 L C 1.581 178.529 176.870 0.130 0.000 1.076 4 L CA 1.931 56.882 54.840 0.185 0.000 0.749 4 L CB -0.758 41.375 42.059 0.124 0.000 0.893 4 L HN -0.018 nan 8.230 nan 0.000 0.432 5 D N -0.366 120.126 120.400 0.153 0.000 2.149 5 D HA -0.246 4.363 4.640 -0.052 0.000 0.198 5 D C 2.086 178.444 176.300 0.097 0.000 0.990 5 D CA 1.403 55.498 54.000 0.158 0.000 0.839 5 D CB -0.033 40.870 40.800 0.172 0.000 0.948 5 D HN 0.460 nan 8.370 nan 0.000 0.460 6 K N 0.486 120.941 120.400 0.091 0.000 2.057 6 K HA -0.164 4.125 4.320 -0.052 0.000 0.207 6 K C 2.010 178.641 176.600 0.052 0.000 1.049 6 K CA 1.027 57.357 56.287 0.072 0.000 0.931 6 K CB 0.203 32.749 32.500 0.077 0.000 0.714 6 K HN -0.067 nan 8.250 nan 0.000 0.440 7 Q N 0.384 120.214 119.800 0.050 0.000 2.119 7 Q HA -0.098 4.211 4.340 -0.052 0.000 0.201 7 Q C 2.238 178.222 176.000 -0.025 0.000 0.972 7 Q CA 1.127 56.929 55.803 -0.001 0.000 0.847 7 Q CB -0.252 28.455 28.738 -0.053 0.000 0.903 7 Q HN 0.207 nan 8.270 nan 0.000 0.433 8 V N 2.193 122.082 119.914 -0.041 0.000 2.407 8 V HA -0.207 3.882 4.120 -0.052 0.000 0.248 8 V C 1.538 177.611 176.094 -0.035 0.000 1.055 8 V CA 1.566 63.811 62.300 -0.092 0.000 1.049 8 V CB -0.412 31.323 31.823 -0.146 0.000 0.662 8 V HN 0.374 nan 8.190 nan 0.000 0.455 9 N N -0.588 118.116 118.700 0.007 0.000 2.336 9 N HA 0.010 4.718 4.740 -0.052 0.000 0.189 9 N C 0.464 175.992 175.510 0.030 0.000 1.113 9 N CA 0.229 53.293 53.050 0.024 0.000 0.858 9 N CB 0.331 38.842 38.487 0.040 0.000 0.970 9 N HN 0.386 nan 8.380 nan 0.000 0.471 10 T N 1.295 115.866 114.554 0.028 0.000 2.727 10 T HA 0.383 4.702 4.350 -0.052 0.000 0.298 10 T C 0.350 175.082 174.700 0.053 0.000 0.942 10 T CA -0.568 61.556 62.100 0.041 0.000 0.997 10 T CB 1.262 70.154 68.868 0.040 0.000 0.917 10 T HN 0.113 nan 8.240 nan 0.000 0.487 11 A N 2.666 125.521 122.820 0.058 0.000 2.546 11 A HA 0.506 4.794 4.320 -0.052 0.000 0.243 11 A C 1.599 179.242 177.584 0.099 0.000 1.063 11 A CA 0.382 52.462 52.037 0.071 0.000 0.757 11 A CB -0.689 18.346 19.000 0.058 0.000 0.991 11 A HN 1.511 nan 8.150 nan 0.000 0.503 12 G N 0.623 109.501 108.800 0.129 0.000 2.175 12 G HA2 0.161 4.090 3.960 -0.052 0.000 0.244 12 G HA3 0.161 4.090 3.960 -0.052 0.000 0.244 12 G C 0.529 175.576 174.900 0.245 0.000 0.982 12 G CA 0.505 45.717 45.100 0.186 0.000 0.641 12 G HN 2.144 nan 8.290 nan 0.000 0.527 13 A N -0.314 122.618 122.820 0.187 0.000 2.264 13 A HA 0.704 4.993 4.320 -0.052 0.000 0.304 13 A C -0.148 177.590 177.584 0.257 0.000 1.100 13 A CA -0.102 52.040 52.037 0.175 0.000 0.839 13 A CB 0.754 19.794 19.000 0.068 0.000 1.121 13 A HN 1.186 nan 8.150 nan 0.000 0.496 14 W N 3.359 124.663 121.300 0.007 0.000 2.162 14 W HA 0.325 4.955 4.660 -0.050 0.000 0.292 14 W C -2.741 173.770 176.519 -0.012 0.000 0.998 14 W CA -1.550 55.805 57.345 0.017 0.000 1.570 14 W CB 2.100 31.593 29.460 0.055 0.000 1.644 14 W HN 0.639 nan 8.180 nan 0.000 0.360 15 P HA 0.127 nan 4.420 nan 0.000 0.245 15 P C 0.216 177.425 177.300 -0.153 0.000 1.203 15 P CA 0.760 63.774 63.100 -0.144 0.000 0.792 15 P CB 1.415 33.016 31.700 -0.166 0.000 0.997 16 I N -0.663 119.702 120.570 -0.343 0.000 2.499 16 I HA 0.340 4.479 4.170 -0.052 0.000 0.288 16 I C 1.444 177.443 176.117 -0.196 0.000 1.048 16 I CA -1.031 60.125 61.300 -0.240 0.000 1.062 16 I CB 2.116 39.941 38.000 -0.292 0.000 1.238 16 I HN -0.287 nan 8.210 nan 0.000 0.426 17 A N 3.691 126.609 122.820 0.162 0.000 1.927 17 A HA -0.211 4.078 4.320 -0.052 0.000 0.220 17 A C 1.905 179.717 177.584 0.380 0.000 1.185 17 A CA 2.697 54.977 52.037 0.405 0.000 0.639 17 A CB -0.908 18.411 19.000 0.531 0.000 0.820 17 A HN 0.822 nan 8.150 nan 0.000 0.451 18 T N -4.487 110.214 114.554 0.245 0.000 3.144 18 T HA 0.438 4.756 4.350 -0.052 0.000 0.249 18 T C 1.347 176.178 174.700 0.219 0.000 1.089 18 T CA 0.938 63.176 62.100 0.231 0.000 0.989 18 T CB 0.188 69.189 68.868 0.222 0.000 0.992 18 T HN 1.745 nan 8.240 nan 0.000 0.540 19 G N -0.118 108.547 108.800 -0.226 0.000 2.217 19 G HA2 0.183 4.112 3.960 -0.052 0.000 0.246 19 G HA3 0.183 4.112 3.960 -0.052 0.000 0.246 19 G C 0.487 175.142 174.900 -0.408 0.000 0.990 19 G CA -0.375 44.325 45.100 -0.667 0.000 0.627 19 G HN 1.613 nan 8.290 nan 0.000 0.522 20 G N -2.512 106.174 108.800 -0.191 0.000 2.320 20 G HA2 0.503 4.432 3.960 -0.052 0.000 0.297 20 G HA3 0.503 4.432 3.960 -0.052 0.000 0.297 20 G C 0.064 175.005 174.900 0.068 0.000 1.344 20 G CA 0.322 45.320 45.100 -0.170 0.000 0.851 20 G HN 0.386 nan 8.290 nan 0.000 0.567 21 Y N -0.336 120.100 120.300 0.226 0.000 2.224 21 Y HA -0.016 4.502 4.550 -0.053 0.000 0.289 21 Y C 2.525 178.790 175.900 0.608 0.000 1.146 21 Y CA 1.812 60.193 58.100 0.470 0.000 1.182 21 Y CB -0.409 38.316 38.460 0.442 0.000 0.983 21 Y HN 0.573 nan 8.280 nan 0.000 0.524 22 Y N -0.762 119.766 120.300 0.379 0.000 2.561 22 Y HA -0.052 4.465 4.550 -0.054 0.000 0.291 22 Y C 1.102 177.135 175.900 0.221 0.000 1.141 22 Y CA 0.210 58.465 58.100 0.258 0.000 1.303 22 Y CB -0.002 38.561 38.460 0.171 0.000 1.015 22 Y HN -0.098 nan 8.280 nan 0.000 0.547 23 S N 0.687 116.630 115.700 0.404 0.000 3.682 23 S HA -0.265 4.174 4.470 -0.052 0.000 0.354 23 S C 0.754 175.516 174.600 0.271 0.000 1.034 23 S CA 0.575 58.959 58.200 0.307 0.000 1.084 23 S CB -1.465 61.914 63.200 0.298 0.000 0.903 23 S HN 0.628 nan 8.310 nan 0.000 0.470 24 Q N 0.044 120.025 119.800 0.301 0.000 2.451 24 Q HA 0.047 4.355 4.340 -0.052 0.000 0.206 24 Q C 0.696 176.945 176.000 0.416 0.000 0.947 24 Q CA 0.162 56.167 55.803 0.337 0.000 0.937 24 Q CB 0.022 28.991 28.738 0.385 0.000 1.025 24 Q HN 0.834 nan 8.270 nan 0.000 0.511 25 H N 1.701 120.924 119.070 0.254 0.000 2.506 25 H HA -0.168 4.356 4.556 -0.053 0.000 0.323 25 H C -0.780 174.807 175.328 0.431 0.000 1.076 25 H CA 0.943 57.191 56.048 0.334 0.000 1.108 25 H CB -1.229 28.710 29.762 0.295 0.000 1.569 25 H HN 0.597 nan 8.280 nan 0.000 0.399 26 N N -0.656 118.233 118.700 0.314 0.000 3.038 26 N HA 0.568 5.276 4.740 -0.052 0.000 0.307 26 N C -1.173 174.501 175.510 0.274 0.000 1.441 26 N CA -0.639 52.610 53.050 0.332 0.000 0.772 26 N CB 2.665 41.417 38.487 0.442 0.000 1.651 26 N HN 0.129 nan 8.380 nan 0.000 0.593 27 S N -0.607 115.222 115.700 0.215 0.000 2.535 27 S HA 0.398 4.837 4.470 -0.052 0.000 0.272 27 S C -2.548 172.114 174.600 0.103 0.000 1.149 27 S CA -1.124 57.174 58.200 0.165 0.000 0.888 27 S CB 1.893 65.180 63.200 0.144 0.000 1.110 27 S HN 0.554 nan 8.310 nan 0.000 0.463 28 P HA 0.192 nan 4.420 nan 0.000 0.249 28 P C 0.034 177.357 177.300 0.039 0.000 1.229 28 P CA 0.000 63.145 63.100 0.075 0.000 0.788 28 P CB -0.041 31.706 31.700 0.079 0.000 1.072 29 L N 0.652 121.890 121.223 0.025 0.000 2.477 29 L HA 0.184 4.492 4.340 -0.052 0.000 0.272 29 L C 1.279 178.129 176.870 -0.032 0.000 1.157 29 L CA -0.145 54.691 54.840 -0.006 0.000 0.889 29 L CB 0.315 42.359 42.059 -0.024 0.000 1.158 29 L HN -0.024 nan 8.230 nan 0.000 0.473 30 A N 2.814 125.617 122.820 -0.028 0.000 2.589 30 A HA 0.082 4.371 4.320 -0.052 0.000 0.283 30 A C 1.532 179.091 177.584 -0.041 0.000 1.187 30 A CA -0.344 51.674 52.037 -0.032 0.000 0.957 30 A CB 0.214 19.206 19.000 -0.013 0.000 1.175 30 A HN 0.868 nan 8.150 nan 0.000 0.532 31 Q N 0.106 119.871 119.800 -0.058 0.000 2.061 31 Q HA -0.057 4.251 4.340 -0.052 0.000 0.204 31 Q C 0.071 176.026 176.000 -0.076 0.000 0.984 31 Q CA 1.229 56.989 55.803 -0.072 0.000 0.846 31 Q CB -0.087 28.590 28.738 -0.101 0.000 0.902 31 Q HN 0.675 nan 8.270 nan 0.000 0.421 32 I N 2.187 122.710 120.570 -0.078 0.000 2.342 32 I HA 0.145 4.283 4.170 -0.052 0.000 0.291 32 I C -0.428 175.673 176.117 -0.027 0.000 1.010 32 I CA -0.630 60.636 61.300 -0.056 0.000 1.308 32 I CB 0.910 38.893 38.000 -0.028 0.000 1.400 32 I HN 0.324 nan 8.210 nan 0.000 0.488 33 N N 4.230 122.901 118.700 -0.049 0.000 3.157 33 N HA 0.359 5.068 4.740 -0.052 0.000 0.291 33 N C -0.060 175.400 175.510 -0.082 0.000 1.515 33 N CA -1.033 51.983 53.050 -0.055 0.000 0.807 33 N CB 0.707 39.169 38.487 -0.042 0.000 1.672 33 N HN 0.207 nan 8.380 nan 0.000 0.592 34 K N -0.412 119.941 120.400 -0.079 0.000 2.211 34 K HA -0.031 4.258 4.320 -0.052 0.000 0.204 34 K C 1.021 177.579 176.600 -0.070 0.000 1.047 34 K CA 1.588 57.822 56.287 -0.088 0.000 0.935 34 K CB -0.256 32.201 32.500 -0.071 0.000 0.728 34 K HN 0.453 nan 8.250 nan 0.000 0.452 35 S N 1.307 116.975 115.700 -0.054 0.000 2.461 35 S HA -0.058 4.381 4.470 -0.052 0.000 0.228 35 S C 1.189 175.763 174.600 -0.042 0.000 1.005 35 S CA 1.229 59.404 58.200 -0.042 0.000 0.942 35 S CB -0.073 63.108 63.200 -0.032 0.000 0.776 35 S HN 0.498 nan 8.310 nan 0.000 0.514 36 N N -0.166 118.501 118.700 -0.055 0.000 2.159 36 N HA 0.127 4.835 4.740 -0.052 0.000 0.217 36 N C 0.988 176.447 175.510 -0.084 0.000 1.223 36 N CA -0.064 52.952 53.050 -0.057 0.000 0.896 36 N CB -0.447 38.006 38.487 -0.056 0.000 1.064 36 N HN 0.110 nan 8.380 nan 0.000 0.518 37 V N 2.081 121.925 119.914 -0.116 0.000 2.546 37 V HA -0.294 3.795 4.120 -0.052 0.000 0.254 37 V C 2.158 178.134 176.094 -0.197 0.000 1.076 37 V CA 2.417 64.590 62.300 -0.211 0.000 1.087 37 V CB -0.554 31.108 31.823 -0.268 0.000 0.674 37 V HN 0.591 nan 8.190 nan 0.000 0.470 38 K N -0.332 120.053 120.400 -0.024 0.000 2.280 38 K HA -0.154 4.135 4.320 -0.052 0.000 0.202 38 K C 1.363 178.051 176.600 0.146 0.000 1.047 38 K CA 1.865 58.231 56.287 0.133 0.000 0.942 38 K CB -0.483 32.071 32.500 0.089 0.000 0.739 38 K HN 0.482 nan 8.250 nan 0.000 0.457 39 N N 1.209 119.927 118.700 0.030 0.000 2.336 39 N HA 0.037 4.746 4.740 -0.052 0.000 0.189 39 N C -0.229 175.294 175.510 0.021 0.000 1.113 39 N CA 0.063 53.138 53.050 0.042 0.000 0.858 39 N CB 0.386 38.876 38.487 0.005 0.000 0.970 39 N HN -0.026 nan 8.380 nan 0.000 0.471 40 V N 2.566 122.418 119.914 -0.104 0.000 2.673 40 V HA -0.017 4.071 4.120 -0.052 0.000 0.303 40 V C 0.586 176.774 176.094 0.156 0.000 1.046 40 V CA 0.328 62.524 62.300 -0.173 0.000 1.126 40 V CB 0.358 31.767 31.823 -0.689 0.000 0.934 40 V HN 0.322 nan 8.190 nan 0.000 0.487 41 K N 3.630 124.131 120.400 0.170 0.000 2.495 41 K HA 0.862 5.151 4.320 -0.052 0.000 0.268 41 K C -0.742 175.973 176.600 0.191 0.000 1.008 41 K CA -0.907 55.538 56.287 0.263 0.000 0.882 41 K CB 2.077 34.673 32.500 0.159 0.000 1.443 41 K HN 0.603 nan 8.250 nan 0.000 0.447 42 A N 0.510 123.327 122.820 -0.006 0.000 2.488 42 A HA 0.464 4.753 4.320 -0.052 0.000 0.249 42 A C 0.787 178.244 177.584 -0.210 0.000 1.083 42 A CA 0.255 52.034 52.037 -0.430 0.000 0.768 42 A CB 0.308 18.932 19.000 -0.628 0.000 1.017 42 A HN 0.894 nan 8.150 nan 0.000 0.496 43 A N 3.338 126.012 122.820 -0.244 0.000 1.920 43 A HA 0.519 4.807 4.320 -0.052 0.000 0.209 43 A C 0.649 178.335 177.584 0.169 0.000 1.229 43 A CA 1.121 53.181 52.037 0.040 0.000 0.671 43 A CB 0.008 19.137 19.000 0.215 0.000 0.886 43 A HN 1.469 nan 8.150 nan 0.000 0.461 44 W N -2.247 118.960 121.300 -0.154 0.000 2.926 44 W HA 0.559 5.187 4.660 -0.054 0.000 0.361 44 W C -1.101 175.337 176.519 -0.136 0.000 1.195 44 W CA -0.143 57.131 57.345 -0.118 0.000 1.177 44 W CB 0.104 29.515 29.460 -0.082 0.000 1.453 44 W HN 0.506 nan 8.180 nan 0.000 0.571 45 S N 0.312 116.179 115.700 0.277 0.000 2.651 45 S HA 0.896 5.335 4.470 -0.052 0.000 0.279 45 S C -1.828 173.015 174.600 0.406 0.000 1.148 45 S CA -0.718 57.576 58.200 0.157 0.000 0.837 45 S CB 3.172 66.410 63.200 0.063 0.000 1.138 45 S HN 0.883 nan 8.310 nan 0.000 0.478 46 F N 1.034 121.053 119.950 0.115 0.000 2.630 46 F HA 0.629 5.125 4.527 -0.052 0.000 0.325 46 F C -0.585 175.181 175.800 -0.057 0.000 1.184 46 F CA -0.228 57.806 58.000 0.056 0.000 1.011 46 F CB 1.927 40.992 39.000 0.110 0.000 1.268 46 F HN 0.806 nan 8.300 nan 0.000 0.480 47 S N 2.679 117.966 115.700 -0.688 0.000 2.525 47 S HA 0.332 4.770 4.470 -0.052 0.000 0.278 47 S C 1.078 175.132 174.600 -0.910 0.000 1.234 47 S CA 0.206 58.055 58.200 -0.585 0.000 1.058 47 S CB 1.165 64.160 63.200 -0.341 0.000 0.983 47 S HN 0.843 nan 8.310 nan 0.000 0.495 48 T N 1.459 115.710 114.554 -0.506 0.000 3.067 48 T HA 0.247 4.566 4.350 -0.052 0.000 0.261 48 T C 1.495 176.091 174.700 -0.174 0.000 1.110 48 T CA 0.702 62.621 62.100 -0.303 0.000 1.113 48 T CB -0.528 68.416 68.868 0.126 0.000 0.917 48 T HN 1.590 nan 8.240 nan 0.000 0.499 49 G N 0.435 109.123 108.800 -0.187 0.000 2.148 49 G HA2 -0.190 3.738 3.960 -0.052 0.000 0.254 49 G HA3 -0.190 3.738 3.960 -0.052 0.000 0.254 49 G C -0.003 174.903 174.900 0.010 0.000 0.981 49 G CA 0.097 45.145 45.100 -0.087 0.000 0.670 49 G HN 0.786 nan 8.290 nan 0.000 0.528 50 V N 0.447 120.396 119.914 0.057 0.000 2.914 50 V HA 0.769 4.857 4.120 -0.052 0.000 0.314 50 V C 0.772 176.969 176.094 0.172 0.000 1.084 50 V CA -0.956 61.425 62.300 0.135 0.000 0.963 50 V CB 2.114 34.057 31.823 0.200 0.000 1.025 50 V HN 0.234 nan 8.190 nan 0.000 0.432 51 L N 1.488 122.804 121.223 0.156 0.000 2.902 51 L HA 0.678 4.987 4.340 -0.052 0.000 0.229 51 L C 0.422 177.413 176.870 0.201 0.000 1.324 51 L CA -0.743 54.177 54.840 0.134 0.000 1.230 51 L CB 0.628 42.715 42.059 0.045 0.000 2.134 51 L HN 0.819 nan 8.230 nan 0.000 0.567 52 N N -1.066 117.691 118.700 0.095 0.000 6.584 52 N HA -0.148 4.561 4.740 -0.052 0.000 0.411 52 N C -0.359 175.258 175.510 0.177 0.000 0.981 52 N CA 0.799 53.884 53.050 0.057 0.000 1.762 52 N CB -0.544 37.966 38.487 0.039 0.000 0.760 52 N HN 0.858 nan 8.380 nan 0.000 0.447 53 G N 0.063 108.933 108.800 0.118 0.000 2.340 53 G HA2 0.248 4.177 3.960 -0.052 0.000 0.245 53 G HA3 0.248 4.177 3.960 -0.052 0.000 0.245 53 G C -0.448 174.552 174.900 0.168 0.000 1.294 53 G CA 0.286 45.489 45.100 0.171 0.000 0.896 53 G HN 0.504 nan 8.290 nan 0.000 0.522 54 H N 1.572 120.699 119.070 0.096 0.000 2.643 54 H HA 0.258 4.783 4.556 -0.052 0.000 0.259 54 H C 0.493 175.913 175.328 0.153 0.000 1.298 54 H CA -0.370 55.719 56.048 0.069 0.000 1.301 54 H CB 0.507 30.247 29.762 -0.038 0.000 1.422 54 H HN 0.614 nan 8.280 nan 0.000 0.521 55 E N 0.961 121.328 120.200 0.278 0.000 2.602 55 E HA 0.487 4.806 4.350 -0.052 0.000 0.255 55 E C 0.836 177.722 176.600 0.476 0.000 1.268 55 E CA -0.207 56.427 56.400 0.390 0.000 1.007 55 E CB 0.919 30.875 29.700 0.427 0.000 1.208 55 E HN 0.670 nan 8.360 nan 0.000 0.584 56 G N -0.312 108.812 108.800 0.540 0.000 2.601 56 G HA2 0.041 3.970 3.960 -0.052 0.000 0.252 56 G HA3 0.041 3.970 3.960 -0.052 0.000 0.252 56 G C -0.708 174.492 174.900 0.499 0.000 1.294 56 G CA -0.368 45.091 45.100 0.599 0.000 0.912 56 G HN 0.943 nan 8.290 nan 0.000 0.574 57 A N -0.559 122.577 122.820 0.526 0.000 2.610 57 A HA 0.913 5.202 4.320 -0.052 0.000 0.291 57 A C -2.720 175.092 177.584 0.379 0.000 1.086 57 A CA 0.063 52.319 52.037 0.364 0.000 0.677 57 A CB 1.527 20.684 19.000 0.263 0.000 1.278 57 A HN 1.137 nan 8.150 nan 0.000 0.414 58 P HA 0.513 nan 4.420 nan 0.000 0.274 58 P C -0.871 176.572 177.300 0.239 0.000 1.256 58 P CA -0.151 63.080 63.100 0.218 0.000 0.795 58 P CB 0.641 32.380 31.700 0.065 0.000 1.038 59 L N 0.100 121.474 121.223 0.251 0.000 2.334 59 L HA 0.530 4.838 4.340 -0.052 0.000 0.273 59 L C -0.242 176.727 176.870 0.165 0.000 1.013 59 L CA -1.184 53.838 54.840 0.304 0.000 0.816 59 L CB 2.076 44.297 42.059 0.270 0.000 1.278 59 L HN 0.067 nan 8.230 nan 0.000 0.431 60 V N 4.111 124.104 119.914 0.133 0.000 2.443 60 V HA 0.441 4.530 4.120 -0.052 0.000 0.293 60 V C -0.476 175.615 176.094 -0.005 0.000 1.021 60 V CA -0.402 61.872 62.300 -0.043 0.000 0.848 60 V CB 2.071 33.774 31.823 -0.199 0.000 0.998 60 V HN 0.397 nan 8.190 nan 0.000 0.424 61 I N 4.527 125.084 120.570 -0.023 0.000 2.411 61 I HA 0.642 4.781 4.170 -0.052 0.000 0.284 61 I C 0.950 177.046 176.117 -0.034 0.000 1.012 61 I CA 0.382 61.620 61.300 -0.102 0.000 1.119 61 I CB 0.637 38.488 38.000 -0.248 0.000 1.261 61 I HN 0.826 nan 8.210 nan 0.000 0.448 62 G N 6.958 115.752 108.800 -0.009 0.000 2.596 62 G HA2 -0.314 3.615 3.960 -0.052 0.000 0.304 62 G HA3 -0.314 3.615 3.960 -0.052 0.000 0.304 62 G C 0.339 175.268 174.900 0.048 0.000 1.189 62 G CA 0.715 45.838 45.100 0.038 0.000 0.986 62 G HN 0.704 nan 8.290 nan 0.000 0.548 63 D N 0.085 120.506 120.400 0.035 0.000 2.388 63 D HA 0.334 4.942 4.640 -0.052 0.000 0.221 63 D C 0.862 177.040 176.300 -0.203 0.000 1.133 63 D CA 0.056 54.052 54.000 -0.006 0.000 0.831 63 D CB 0.054 40.930 40.800 0.126 0.000 0.962 63 D HN 0.342 nan 8.370 nan 0.000 0.502 64 M N 0.870 120.343 119.600 -0.212 0.000 2.364 64 M HA 0.419 4.867 4.480 -0.052 0.000 0.334 64 M C -0.597 175.372 176.300 -0.551 0.000 1.107 64 M CA -0.572 54.488 55.300 -0.401 0.000 0.988 64 M CB 2.306 34.712 32.600 -0.323 0.000 1.673 64 M HN 0.033 nan 8.290 nan 0.000 0.441 65 M N 2.768 121.930 119.600 -0.730 0.000 2.383 65 M HA 0.500 4.949 4.480 -0.052 0.000 0.325 65 M C -2.063 173.751 176.300 -0.809 0.000 1.092 65 M CA -0.467 54.465 55.300 -0.613 0.000 0.961 65 M CB 1.953 34.272 32.600 -0.468 0.000 1.672 65 M HN 0.587 nan 8.290 nan 0.000 0.438 66 Y N 3.520 123.717 120.300 -0.172 0.000 2.328 66 Y HA 0.591 5.112 4.550 -0.048 0.000 0.336 66 Y C -0.524 175.355 175.900 -0.035 0.000 0.960 66 Y CA -0.755 57.258 58.100 -0.146 0.000 1.134 66 Y CB 1.666 40.083 38.460 -0.071 0.000 1.166 66 Y HN 0.349 nan 8.280 nan 0.000 0.464 67 V N 4.204 124.165 119.914 0.078 0.000 2.581 67 V HA 0.432 4.521 4.120 -0.052 0.000 0.303 67 V C -0.359 175.931 176.094 0.326 0.000 1.041 67 V CA -0.805 61.603 62.300 0.181 0.000 0.907 67 V CB 1.547 33.407 31.823 0.063 0.000 0.994 67 V HN 0.840 nan 8.190 nan 0.000 0.442 68 H N 1.507 120.713 119.070 0.226 0.000 2.747 68 H HA 0.803 5.328 4.556 -0.051 0.000 0.371 68 H C -0.592 174.872 175.328 0.228 0.000 1.161 68 H CA -0.534 55.635 56.048 0.201 0.000 1.167 68 H CB 2.018 31.869 29.762 0.148 0.000 1.732 68 H HN 0.647 nan 8.280 nan 0.000 0.544 69 S N 1.485 117.236 115.700 0.084 0.000 2.759 69 S HA 0.817 5.256 4.470 -0.052 0.000 0.310 69 S C 0.241 174.737 174.600 -0.175 0.000 1.123 69 S CA -0.397 57.764 58.200 -0.065 0.000 0.959 69 S CB 1.555 64.859 63.200 0.174 0.000 1.172 69 S HN 1.059 nan 8.310 nan 0.000 0.539 70 A N 0.389 122.946 122.820 -0.439 0.000 2.251 70 A HA 0.555 4.844 4.320 -0.052 0.000 0.278 70 A C 0.027 177.628 177.584 0.029 0.000 1.206 70 A CA -0.608 51.321 52.037 -0.180 0.000 0.822 70 A CB -0.582 18.284 19.000 -0.222 0.000 1.187 70 A HN 0.962 nan 8.150 nan 0.000 0.504 71 F N 0.850 120.795 119.950 -0.009 0.000 2.642 71 F HA 0.178 4.674 4.527 -0.053 0.000 0.371 71 F C -1.101 174.711 175.800 0.021 0.000 1.120 71 F CA -0.898 57.113 58.000 0.018 0.000 1.331 71 F CB 0.664 39.684 39.000 0.034 0.000 1.044 71 F HN 0.303 nan 8.300 nan 0.000 0.594 72 P HA -0.001 nan 4.420 nan 0.000 0.259 72 P C -1.110 175.913 177.300 -0.462 0.000 1.480 72 P CA 0.314 62.730 63.100 -1.140 0.000 0.842 72 P CB -0.583 30.565 31.700 -0.920 0.000 1.513 73 N N -0.704 117.882 118.700 -0.191 0.000 2.726 73 N HA -0.135 4.574 4.740 -0.052 0.000 0.253 73 N C -0.549 174.933 175.510 -0.047 0.000 1.059 73 N CA 0.353 53.379 53.050 -0.040 0.000 0.701 73 N CB -1.885 36.602 38.487 0.001 0.000 0.899 73 N HN 0.303 nan 8.380 nan 0.000 0.548 74 N N 0.448 119.105 118.700 -0.072 0.000 2.530 74 N HA 0.339 5.048 4.740 -0.052 0.000 0.277 74 N C -0.062 175.310 175.510 -0.231 0.000 1.168 74 N CA 0.237 53.164 53.050 -0.204 0.000 0.979 74 N CB 0.851 39.168 38.487 -0.282 0.000 1.141 74 N HN 0.155 nan 8.380 nan 0.000 0.459 75 T N 1.696 116.053 114.554 -0.329 0.000 2.824 75 T HA 0.485 4.803 4.350 -0.052 0.000 0.282 75 T C -0.891 173.500 174.700 -0.514 0.000 0.993 75 T CA -0.396 61.581 62.100 -0.205 0.000 0.967 75 T CB 0.393 69.314 68.868 0.089 0.000 0.960 75 T HN 0.238 nan 8.240 nan 0.000 0.441 76 Y N 0.815 121.064 120.300 -0.086 0.000 2.391 76 Y HA 0.643 5.163 4.550 -0.051 0.000 0.341 76 Y C 0.081 175.660 175.900 -0.536 0.000 0.965 76 Y CA -1.228 56.724 58.100 -0.247 0.000 1.067 76 Y CB 1.691 40.096 38.460 -0.093 0.000 1.199 76 Y HN 0.792 nan 8.280 nan 0.000 0.450 77 A N 4.851 127.247 122.820 -0.707 0.000 2.318 77 A HA 0.890 5.179 4.320 -0.052 0.000 0.324 77 A C -1.234 175.946 177.584 -0.673 0.000 1.170 77 A CA -0.613 50.852 52.037 -0.953 0.000 0.810 77 A CB 0.509 18.533 19.000 -1.627 0.000 1.198 77 A HN 0.790 nan 8.150 nan 0.000 0.484 78 L N 2.351 123.170 121.223 -0.673 0.000 2.381 78 L HA 0.470 4.779 4.340 -0.052 0.000 0.268 78 L C -0.112 176.446 176.870 -0.521 0.000 0.997 78 L CA -0.902 53.613 54.840 -0.542 0.000 0.818 78 L CB 2.039 43.746 42.059 -0.587 0.000 1.310 78 L HN 0.744 nan 8.230 nan 0.000 0.416 79 N N 2.344 120.796 118.700 -0.413 0.000 2.426 79 N HA 0.271 4.979 4.740 -0.052 0.000 0.275 79 N C 0.702 175.926 175.510 -0.477 0.000 1.019 79 N CA -0.320 52.509 53.050 -0.369 0.000 0.941 79 N CB 1.760 40.112 38.487 -0.225 0.000 1.123 79 N HN 0.663 nan 8.380 nan 0.000 0.486 80 L N 2.769 123.620 121.223 -0.619 0.000 2.349 80 L HA -0.127 4.182 4.340 -0.052 0.000 0.220 80 L C 1.802 178.180 176.870 -0.819 0.000 1.130 80 L CA 0.589 54.867 54.840 -0.937 0.000 0.791 80 L CB -0.286 40.875 42.059 -1.497 0.000 0.918 80 L HN 0.567 nan 8.230 nan 0.000 0.444 81 N N -0.392 118.076 118.700 -0.387 0.000 2.396 81 N HA -0.109 4.599 4.740 -0.052 0.000 0.180 81 N C 0.264 175.689 175.510 -0.142 0.000 1.028 81 N CA 0.947 53.974 53.050 -0.038 0.000 0.893 81 N CB 0.177 38.703 38.487 0.065 0.000 0.967 81 N HN 0.233 nan 8.380 nan 0.000 0.440 82 D N -1.036 119.199 120.400 -0.275 0.000 2.411 82 D HA 0.209 4.817 4.640 -0.052 0.000 0.239 82 D C -2.288 173.764 176.300 -0.414 0.000 1.307 82 D CA -1.516 52.315 54.000 -0.281 0.000 0.930 82 D CB 1.134 41.829 40.800 -0.175 0.000 1.395 82 D HN -0.142 nan 8.370 nan 0.000 0.536 83 P HA 0.049 nan 4.420 nan 0.000 0.226 83 P C 1.292 178.287 177.300 -0.508 0.000 1.146 83 P CA 0.685 63.254 63.100 -0.886 0.000 0.773 83 P CB 0.372 31.030 31.700 -1.738 0.000 0.772 84 G N -1.033 107.571 108.800 -0.326 0.000 2.712 84 G HA2 -0.055 3.873 3.960 -0.052 0.000 0.212 84 G HA3 -0.055 3.873 3.960 -0.052 0.000 0.212 84 G C 0.452 175.283 174.900 -0.115 0.000 1.142 84 G CA 0.090 45.090 45.100 -0.166 0.000 0.789 84 G HN 0.263 nan 8.290 nan 0.000 0.535 85 K N 0.384 120.691 120.400 -0.156 0.000 2.244 85 K HA 0.488 4.776 4.320 -0.052 0.000 0.260 85 K C -0.897 175.629 176.600 -0.125 0.000 0.951 85 K CA -0.614 55.610 56.287 -0.106 0.000 0.826 85 K CB 2.483 34.925 32.500 -0.097 0.000 1.108 85 K HN -0.023 nan 8.250 nan 0.000 0.433 86 I N 3.918 124.455 120.570 -0.055 0.000 2.291 86 I HA -0.004 4.134 4.170 -0.052 0.000 0.292 86 I C 1.447 177.543 176.117 -0.034 0.000 1.064 86 I CA -0.356 60.910 61.300 -0.056 0.000 1.269 86 I CB 1.126 39.169 38.000 0.071 0.000 1.418 86 I HN 0.489 nan 8.210 nan 0.000 0.485 87 V N 6.919 126.775 119.914 -0.097 0.000 2.295 87 V HA -0.118 3.971 4.120 -0.052 0.000 0.246 87 V C 0.520 176.721 176.094 0.178 0.000 1.049 87 V CA 1.455 63.759 62.300 0.007 0.000 1.024 87 V CB -0.464 31.346 31.823 -0.022 0.000 0.648 87 V HN 0.837 nan 8.190 nan 0.000 0.447 88 W N 0.284 121.600 121.300 0.026 0.000 3.137 88 W HA 0.666 5.295 4.660 -0.051 0.000 0.324 88 W C -1.554 175.010 176.519 0.075 0.000 1.253 88 W CA -0.996 56.378 57.345 0.049 0.000 1.183 88 W CB 1.272 30.759 29.460 0.045 0.000 1.424 88 W HN 0.257 nan 8.180 nan 0.000 0.566 89 Q N 1.347 121.451 119.800 0.506 0.000 2.418 89 Q HA 0.458 4.767 4.340 -0.052 0.000 0.282 89 Q C -2.186 174.041 176.000 0.379 0.000 1.044 89 Q CA -0.938 55.037 55.803 0.286 0.000 0.813 89 Q CB 3.321 32.143 28.738 0.139 0.000 1.428 89 Q HN 0.586 nan 8.270 nan 0.000 0.402 90 H N 0.760 119.909 119.070 0.131 0.000 2.727 90 H HA 0.438 4.965 4.556 -0.050 0.000 0.330 90 H C -1.531 173.756 175.328 -0.068 0.000 0.986 90 H CA -0.460 55.633 56.048 0.076 0.000 1.251 90 H CB 1.387 31.234 29.762 0.141 0.000 1.493 90 H HN 0.526 nan 8.280 nan 0.000 0.515 91 K N 7.001 127.123 120.400 -0.463 0.000 2.473 91 K HA 0.283 4.571 4.320 -0.052 0.000 0.246 91 K C -2.661 173.659 176.600 -0.467 0.000 1.011 91 K CA -1.909 54.149 56.287 -0.381 0.000 0.984 91 K CB 1.355 33.739 32.500 -0.193 0.000 1.250 91 K HN 0.498 nan 8.250 nan 0.000 0.454 92 P HA 0.010 nan 4.420 nan 0.000 0.268 92 P C -0.829 176.331 177.300 -0.234 0.000 1.208 92 P CA -0.250 62.652 63.100 -0.331 0.000 0.777 92 P CB 0.540 32.110 31.700 -0.217 0.000 0.875 93 K N 2.403 122.707 120.400 -0.159 0.000 2.334 93 K HA 0.341 4.630 4.320 -0.052 0.000 0.265 93 K C -0.305 176.238 176.600 -0.094 0.000 1.039 93 K CA -0.168 56.053 56.287 -0.110 0.000 0.920 93 K CB 0.825 33.287 32.500 -0.064 0.000 1.160 93 K HN 0.366 nan 8.250 nan 0.000 0.451 94 Q N 0.903 120.651 119.800 -0.086 0.000 2.413 94 Q HA 0.278 4.586 4.340 -0.052 0.000 0.276 94 Q C -1.000 175.062 176.000 0.104 0.000 1.099 94 Q CA -1.149 54.650 55.803 -0.006 0.000 0.814 94 Q CB 2.291 31.040 28.738 0.017 0.000 1.379 94 Q HN 0.456 nan 8.270 nan 0.000 0.436 95 D N 0.526 120.991 120.400 0.108 0.000 2.390 95 D HA 0.115 4.723 4.640 -0.052 0.000 0.249 95 D C 0.374 176.773 176.300 0.166 0.000 1.144 95 D CA 0.181 54.243 54.000 0.104 0.000 0.880 95 D CB 1.638 42.471 40.800 0.055 0.000 1.182 95 D HN 0.718 nan 8.370 nan 0.000 0.451 96 A N 3.116 126.022 122.820 0.143 0.000 2.070 96 A HA -0.173 4.116 4.320 -0.052 0.000 0.220 96 A C 2.105 179.678 177.584 -0.018 0.000 1.159 96 A CA 1.702 53.807 52.037 0.112 0.000 0.656 96 A CB -0.467 18.593 19.000 0.100 0.000 0.800 96 A HN 0.647 nan 8.150 nan 0.000 0.453 97 S N -0.889 114.807 115.700 -0.006 0.000 2.442 97 S HA -0.141 4.298 4.470 -0.052 0.000 0.236 97 S C 1.688 176.241 174.600 -0.079 0.000 1.007 97 S CA 1.695 59.873 58.200 -0.037 0.000 0.965 97 S CB -1.101 62.089 63.200 -0.017 0.000 0.773 97 S HN 0.490 nan 8.310 nan 0.000 0.504 98 T N 2.679 117.178 114.554 -0.092 0.000 2.759 98 T HA -0.099 4.219 4.350 -0.052 0.000 0.269 98 T C 1.662 176.220 174.700 -0.238 0.000 1.042 98 T CA 1.688 63.710 62.100 -0.130 0.000 1.140 98 T CB -0.324 68.506 68.868 -0.063 0.000 0.864 98 T HN 0.588 nan 8.240 nan 0.000 0.455 99 K N 1.233 121.403 120.400 -0.384 0.000 2.209 99 K HA 0.066 4.354 4.320 -0.052 0.000 0.204 99 K C 2.570 179.075 176.600 -0.158 0.000 1.048 99 K CA 1.033 57.111 56.287 -0.348 0.000 0.940 99 K CB -0.229 32.042 32.500 -0.381 0.000 0.729 99 K HN 0.302 nan 8.250 nan 0.000 0.451 100 A N 1.299 124.050 122.820 -0.114 0.000 2.070 100 A HA -0.086 4.203 4.320 -0.052 0.000 0.220 100 A C 2.005 179.604 177.584 0.025 0.000 1.159 100 A CA 1.412 53.423 52.037 -0.043 0.000 0.656 100 A CB -0.364 18.614 19.000 -0.035 0.000 0.800 100 A HN 0.204 nan 8.150 nan 0.000 0.453 101 V N -4.028 115.848 119.914 -0.064 0.000 3.376 101 V HA 0.404 4.493 4.120 -0.052 0.000 0.313 101 V C 0.387 176.402 176.094 -0.132 0.000 1.393 101 V CA -0.192 62.004 62.300 -0.172 0.000 1.125 101 V CB -0.855 30.837 31.823 -0.218 0.000 1.037 101 V HN 0.384 nan 8.190 nan 0.000 0.440 102 M N 1.278 120.867 119.600 -0.018 0.000 2.113 102 M HA 0.271 4.719 4.480 -0.052 0.000 0.352 102 M C 1.458 177.808 176.300 0.084 0.000 1.170 102 M CA -0.349 54.946 55.300 -0.008 0.000 1.053 102 M CB 1.458 34.037 32.600 -0.036 0.000 1.601 102 M HN 0.560 nan 8.290 nan 0.000 0.459 103 C N 1.127 120.471 119.300 0.074 0.000 2.446 103 C HA -0.023 4.406 4.460 -0.052 0.000 0.277 103 C C 1.042 175.950 174.990 -0.137 0.000 1.275 103 C CA 0.198 59.251 59.018 0.057 0.000 1.727 103 C CB -0.693 27.033 27.740 -0.023 0.000 2.010 103 C HN 0.867 nan 8.230 nan 0.000 0.486 104 C N 2.107 121.334 119.300 -0.121 0.000 3.290 104 C HA 0.583 5.012 4.460 -0.052 0.000 0.206 104 C C -0.576 174.463 174.990 0.082 0.000 1.639 104 C CA -0.489 58.471 59.018 -0.098 0.000 1.408 104 C CB -2.237 25.379 27.740 -0.206 0.000 2.197 104 C HN 0.817 nan 8.230 nan 0.000 0.508 105 D N 0.305 120.805 120.400 0.167 0.000 10.746 105 D HA -0.172 4.437 4.640 -0.052 0.000 0.347 105 D C 0.136 176.537 176.300 0.168 0.000 3.135 105 D CA 0.964 55.122 54.000 0.262 0.000 2.657 105 D CB 0.204 41.126 40.800 0.204 0.000 1.219 105 D HN 0.747 nan 8.370 nan 0.000 0.943 106 V N 0.492 120.508 119.914 0.170 0.000 2.346 106 V HA 0.450 4.538 4.120 -0.052 0.000 0.320 106 V C 1.040 177.226 176.094 0.153 0.000 1.663 106 V CA 0.093 62.469 62.300 0.127 0.000 1.667 106 V CB -0.613 31.271 31.823 0.103 0.000 1.465 106 V HN 0.628 nan 8.190 nan 0.000 0.524 107 V N -0.845 119.156 119.914 0.145 0.000 3.083 107 V HA 0.716 4.805 4.120 -0.052 0.000 0.306 107 V C -0.196 176.004 176.094 0.176 0.000 1.077 107 V CA -0.322 62.072 62.300 0.158 0.000 1.073 107 V CB 1.773 33.719 31.823 0.204 0.000 1.081 107 V HN 0.612 nan 8.190 nan 0.000 0.474 108 D N 0.889 121.415 120.400 0.211 0.000 2.736 108 D HA 0.354 4.962 4.640 -0.052 0.000 0.243 108 D C 0.448 176.955 176.300 0.345 0.000 1.304 108 D CA -0.569 53.580 54.000 0.247 0.000 0.934 108 D CB 1.959 42.929 40.800 0.284 0.000 1.382 108 D HN 0.613 nan 8.370 nan 0.000 0.571 109 R N 1.764 122.405 120.500 0.235 0.000 2.313 109 R HA 0.396 4.705 4.340 -0.052 0.000 0.199 109 R C 0.967 177.390 176.300 0.205 0.000 0.958 109 R CA 0.362 56.636 56.100 0.290 0.000 1.047 109 R CB 0.320 30.679 30.300 0.099 0.000 0.955 109 R HN 0.559 nan 8.270 nan 0.000 0.481 110 G N 0.105 108.784 108.800 -0.201 0.000 2.340 110 G HA2 -0.036 3.892 3.960 -0.052 0.000 0.527 110 G HA3 -0.036 3.892 3.960 -0.052 0.000 0.527 110 G C -1.123 173.634 174.900 -0.239 0.000 1.381 110 G CA -1.110 43.689 45.100 -0.503 0.000 1.001 110 G HN -0.002 nan 8.290 nan 0.000 0.626 111 L N 0.106 121.235 121.223 -0.156 0.000 2.400 111 L HA 0.894 5.203 4.340 -0.052 0.000 0.264 111 L C 0.953 177.852 176.870 0.049 0.000 1.061 111 L CA -0.428 54.395 54.840 -0.027 0.000 0.799 111 L CB 1.561 43.628 42.059 0.014 0.000 1.240 111 L HN 1.252 nan 8.230 nan 0.000 0.461 112 A N 0.048 122.882 122.820 0.022 0.000 2.486 112 A HA 0.757 5.046 4.320 -0.052 0.000 0.289 112 A C -2.000 175.604 177.584 0.034 0.000 1.176 112 A CA -0.383 51.672 52.037 0.029 0.000 0.757 112 A CB 1.673 20.667 19.000 -0.011 0.000 1.337 112 A HN 0.597 nan 8.150 nan 0.000 0.423 113 Y N -0.693 119.534 120.300 -0.123 0.000 2.504 113 Y HA 0.614 5.138 4.550 -0.043 0.000 0.344 113 Y C -0.148 175.680 175.900 -0.119 0.000 1.023 113 Y CA 0.212 58.230 58.100 -0.137 0.000 1.020 113 Y CB 2.175 40.560 38.460 -0.125 0.000 1.282 113 Y HN 1.391 nan 8.280 nan 0.000 0.454 114 G N 2.347 110.620 108.800 -0.879 0.000 2.633 114 G HA2 0.557 4.485 3.960 -0.052 0.000 0.299 114 G HA3 0.557 4.485 3.960 -0.052 0.000 0.299 114 G C -0.560 173.984 174.900 -0.593 0.000 1.501 114 G CA -0.274 44.472 45.100 -0.590 0.000 0.887 114 G HN 1.616 nan 8.290 nan 0.000 0.561 115 A N -0.140 122.448 122.820 -0.386 0.000 2.560 115 A HA 0.343 4.632 4.320 -0.052 0.000 0.299 115 A C 2.277 179.695 177.584 -0.277 0.000 1.484 115 A CA 2.092 53.987 52.037 -0.237 0.000 0.749 115 A CB -1.312 17.603 19.000 -0.142 0.000 1.072 115 A HN 3.119 nan 8.150 nan 0.000 0.426 116 G N -1.871 106.713 108.800 -0.360 0.000 2.203 116 G HA2 -0.228 3.700 3.960 -0.052 0.000 0.263 116 G HA3 -0.228 3.700 3.960 -0.052 0.000 0.263 116 G C -0.057 174.704 174.900 -0.230 0.000 1.012 116 G CA 1.244 46.243 45.100 -0.168 0.000 0.749 116 G HN 1.539 nan 8.290 nan 0.000 0.512 117 Q N -1.013 118.495 119.800 -0.487 0.000 2.413 117 Q HA 0.687 4.995 4.340 -0.052 0.000 0.276 117 Q C -0.396 175.386 176.000 -0.364 0.000 1.099 117 Q CA -1.181 54.406 55.803 -0.359 0.000 0.814 117 Q CB 2.042 30.573 28.738 -0.346 0.000 1.379 117 Q HN 0.138 nan 8.270 nan 0.000 0.436 118 I N 2.179 122.603 120.570 -0.243 0.000 2.321 118 I HA 0.245 4.384 4.170 -0.052 0.000 0.291 118 I C -0.476 175.499 176.117 -0.237 0.000 0.998 118 I CA -0.540 60.647 61.300 -0.187 0.000 1.227 118 I CB 1.454 39.376 38.000 -0.131 0.000 1.368 118 I HN 0.382 nan 8.210 nan 0.000 0.466 119 V N 8.145 127.936 119.914 -0.204 0.000 2.364 119 V HA 0.366 4.454 4.120 -0.052 0.000 0.272 119 V C 0.184 176.183 176.094 -0.160 0.000 1.036 119 V CA -0.638 61.519 62.300 -0.239 0.000 0.880 119 V CB 1.087 32.803 31.823 -0.178 0.000 0.991 119 V HN 0.782 nan 8.190 nan 0.000 0.460 120 K N 4.237 124.524 120.400 -0.189 0.000 2.426 120 K HA 0.880 5.169 4.320 -0.052 0.000 0.251 120 K C -1.010 175.536 176.600 -0.089 0.000 0.941 120 K CA -1.175 55.052 56.287 -0.100 0.000 0.808 120 K CB 2.617 35.082 32.500 -0.058 0.000 1.265 120 K HN 0.453 nan 8.250 nan 0.000 0.432 121 K N 0.733 121.119 120.400 -0.024 0.000 2.313 121 K HA 0.397 4.686 4.320 -0.052 0.000 0.235 121 K C -0.918 175.709 176.600 0.044 0.000 1.035 121 K CA -0.719 55.572 56.287 0.006 0.000 0.868 121 K CB 1.364 33.876 32.500 0.021 0.000 1.232 121 K HN 0.648 nan 8.250 nan 0.000 0.459 122 Q N -0.452 119.385 119.800 0.061 0.000 2.394 122 Q HA 0.544 4.853 4.340 -0.052 0.000 0.273 122 Q C 0.229 176.283 176.000 0.089 0.000 1.089 122 Q CA -0.868 54.970 55.803 0.057 0.000 0.812 122 Q CB 2.115 30.854 28.738 0.002 0.000 1.353 122 Q HN 0.772 nan 8.270 nan 0.000 0.438 123 A N 1.980 124.891 122.820 0.152 0.000 1.986 123 A HA -0.222 4.066 4.320 -0.052 0.000 0.220 123 A C 1.390 179.047 177.584 0.121 0.000 1.171 123 A CA 2.092 54.236 52.037 0.179 0.000 0.640 123 A CB -0.624 18.570 19.000 0.324 0.000 0.811 123 A HN 0.842 nan 8.150 nan 0.000 0.451 124 N N -0.670 118.088 118.700 0.096 0.000 2.501 124 N HA 0.205 4.913 4.740 -0.052 0.000 0.195 124 N C 0.946 176.489 175.510 0.054 0.000 1.213 124 N CA 1.241 54.311 53.050 0.034 0.000 0.864 124 N CB -0.532 37.926 38.487 -0.047 0.000 0.999 124 N HN 0.856 nan 8.380 nan 0.000 0.454 125 G N -1.005 107.852 108.800 0.095 0.000 2.176 125 G HA2 -0.240 3.688 3.960 -0.052 0.000 0.232 125 G HA3 -0.240 3.688 3.960 -0.052 0.000 0.232 125 G C -0.368 174.670 174.900 0.231 0.000 0.986 125 G CA -0.035 45.154 45.100 0.149 0.000 0.643 125 G HN 0.657 nan 8.290 nan 0.000 0.522 126 H N -0.758 118.322 119.070 0.017 0.000 2.511 126 H HA 0.552 5.078 4.556 -0.050 0.000 0.346 126 H C -0.479 174.823 175.328 -0.043 0.000 1.128 126 H CA -0.491 55.552 56.048 -0.009 0.000 1.342 126 H CB 2.044 31.809 29.762 0.006 0.000 1.470 126 H HN 0.203 nan 8.280 nan 0.000 0.546 127 L N 3.898 125.133 121.223 0.020 0.000 2.356 127 L HA 0.358 4.666 4.340 -0.052 0.000 0.277 127 L C -1.759 175.038 176.870 -0.122 0.000 0.996 127 L CA -0.505 54.291 54.840 -0.073 0.000 0.822 127 L CB 1.090 43.039 42.059 -0.185 0.000 1.256 127 L HN 0.393 nan 8.230 nan 0.000 0.413 128 L N 4.417 125.458 121.223 -0.303 0.000 2.333 128 L HA 0.964 5.272 4.340 -0.052 0.000 0.263 128 L C -0.375 175.931 176.870 -0.940 0.000 1.014 128 L CA -0.560 53.933 54.840 -0.579 0.000 0.820 128 L CB 1.961 43.780 42.059 -0.400 0.000 1.352 128 L HN 0.698 nan 8.230 nan 0.000 0.421 129 A N 2.002 124.036 122.820 -1.309 0.000 2.319 129 A HA 0.880 5.168 4.320 -0.052 0.000 0.310 129 A C -1.397 175.737 177.584 -0.750 0.000 1.152 129 A CA -0.319 51.019 52.037 -1.166 0.000 0.783 129 A CB 0.564 18.494 19.000 -1.782 0.000 1.184 129 A HN 0.461 nan 8.150 nan 0.000 0.474 130 L N 1.530 122.433 121.223 -0.533 0.000 2.346 130 L HA 0.429 4.738 4.340 -0.052 0.000 0.276 130 L C 0.021 176.652 176.870 -0.397 0.000 1.006 130 L CA -0.408 54.146 54.840 -0.477 0.000 0.817 130 L CB 1.738 43.504 42.059 -0.489 0.000 1.272 130 L HN 0.783 nan 8.230 nan 0.000 0.421 131 D N 1.384 121.546 120.400 -0.396 0.000 2.487 131 D HA 0.210 4.818 4.640 -0.052 0.000 0.243 131 D C 1.063 177.217 176.300 -0.243 0.000 1.154 131 D CA 0.603 54.432 54.000 -0.285 0.000 0.876 131 D CB 1.302 41.944 40.800 -0.263 0.000 1.161 131 D HN 0.695 nan 8.370 nan 0.000 0.478 132 A N 4.313 127.109 122.820 -0.040 0.000 2.019 132 A HA -0.173 4.116 4.320 -0.052 0.000 0.219 132 A C 1.797 179.651 177.584 0.450 0.000 1.164 132 A CA 1.242 53.406 52.037 0.211 0.000 0.644 132 A CB -0.170 18.985 19.000 0.259 0.000 0.805 132 A HN 0.679 nan 8.150 nan 0.000 0.449 133 K N -1.303 119.216 120.400 0.199 0.000 2.242 133 K HA -0.002 4.287 4.320 -0.052 0.000 0.200 133 K C 1.817 178.477 176.600 0.100 0.000 1.050 133 K CA 1.406 57.829 56.287 0.227 0.000 0.981 133 K CB 0.091 32.661 32.500 0.116 0.000 0.795 133 K HN 0.624 nan 8.250 nan 0.000 0.477 134 T N -3.921 110.489 114.554 -0.241 0.000 2.971 134 T HA 0.223 4.541 4.350 -0.052 0.000 0.252 134 T C 1.427 175.547 174.700 -0.966 0.000 1.022 134 T CA 0.461 62.322 62.100 -0.398 0.000 0.980 134 T CB 0.855 69.585 68.868 -0.231 0.000 1.044 134 T HN 0.259 nan 8.240 nan 0.000 0.501 135 G N 1.915 109.801 108.800 -1.523 0.000 2.159 135 G HA2 -0.284 3.645 3.960 -0.052 0.000 0.256 135 G HA3 -0.284 3.645 3.960 -0.052 0.000 0.256 135 G C -0.029 174.370 174.900 -0.836 0.000 0.977 135 G CA 0.327 44.277 45.100 -1.916 0.000 0.652 135 G HN 0.873 nan 8.290 nan 0.000 0.531 136 K N 0.695 120.761 120.400 -0.556 0.000 2.401 136 K HA 0.419 4.708 4.320 -0.052 0.000 0.278 136 K C 0.711 177.103 176.600 -0.346 0.000 1.018 136 K CA -0.560 55.522 56.287 -0.341 0.000 0.981 136 K CB 0.100 32.456 32.500 -0.240 0.000 0.933 136 K HN 0.265 nan 8.250 nan 0.000 0.477 137 I N 5.222 125.624 120.570 -0.279 0.000 2.436 137 I HA -0.060 4.078 4.170 -0.052 0.000 0.289 137 I C 0.933 176.916 176.117 -0.223 0.000 1.083 137 I CA -0.423 60.702 61.300 -0.292 0.000 1.372 137 I CB 0.787 38.651 38.000 -0.225 0.000 1.408 137 I HN 0.708 nan 8.210 nan 0.000 0.516 138 N N 6.804 125.336 118.700 -0.279 0.000 2.305 138 N HA 0.062 4.770 4.740 -0.052 0.000 0.179 138 N C -0.392 175.124 175.510 0.011 0.000 1.019 138 N CA 0.809 53.769 53.050 -0.150 0.000 0.869 138 N CB 0.335 38.719 38.487 -0.172 0.000 1.000 138 N HN 0.692 nan 8.380 nan 0.000 0.431 139 W N -0.272 120.943 121.300 -0.142 0.000 3.248 139 W HA 0.588 5.230 4.660 -0.029 0.000 0.311 139 W C -1.498 174.929 176.519 -0.153 0.000 1.258 139 W CA -0.593 56.672 57.345 -0.134 0.000 1.191 139 W CB 0.886 30.269 29.460 -0.129 0.000 1.389 139 W HN -0.235 nan 8.180 nan 0.000 0.561 140 E N 2.037 122.389 120.200 0.253 0.000 2.287 140 E HA 0.489 4.808 4.350 -0.052 0.000 0.274 140 E C -1.627 175.012 176.600 0.064 0.000 0.896 140 E CA -0.572 55.889 56.400 0.102 0.000 0.788 140 E CB 2.617 32.307 29.700 -0.016 0.000 1.244 140 E HN 0.559 nan 8.360 nan 0.000 0.408 141 V N 0.380 120.312 119.914 0.030 0.000 3.102 141 V HA 0.620 4.708 4.120 -0.052 0.000 0.312 141 V C -0.551 175.434 176.094 -0.182 0.000 1.135 141 V CA -0.982 61.257 62.300 -0.101 0.000 1.022 141 V CB 1.861 33.613 31.823 -0.119 0.000 1.056 141 V HN 0.672 nan 8.190 nan 0.000 0.436 142 E N 0.837 120.944 120.200 -0.155 0.000 2.259 142 E HA 0.518 4.836 4.350 -0.052 0.000 0.281 142 E C -0.158 176.446 176.600 0.008 0.000 1.027 142 E CA -0.458 55.891 56.400 -0.086 0.000 0.838 142 E CB 2.119 31.788 29.700 -0.053 0.000 1.066 142 E HN 0.577 nan 8.360 nan 0.000 0.401 143 V N 1.378 121.319 119.914 0.045 0.000 3.219 143 V HA 0.074 4.163 4.120 -0.052 0.000 0.240 143 V C 0.226 176.389 176.094 0.114 0.000 1.222 143 V CA 0.286 62.651 62.300 0.108 0.000 1.181 143 V CB 0.681 32.539 31.823 0.058 0.000 0.941 143 V HN 0.721 nan 8.190 nan 0.000 0.471 144 c N 0.159 118.821 118.600 0.102 0.000 2.889 144 c HA 0.718 5.257 4.570 -0.052 0.000 0.307 144 c C -0.909 173.235 174.090 0.090 0.000 1.251 144 c CA -0.745 55.640 56.329 0.094 0.000 1.593 144 c CB 1.774 44.336 42.510 0.087 0.000 2.104 144 c HN 0.463 nan 8.230 nan 0.000 0.476 145 D N 0.706 121.149 120.400 0.071 0.000 2.454 145 D HA 0.401 5.010 4.640 -0.052 0.000 0.247 145 D C -1.895 174.424 176.300 0.031 0.000 1.129 145 D CA -1.923 52.111 54.000 0.057 0.000 0.877 145 D CB 1.524 42.354 40.800 0.051 0.000 1.082 145 D HN 0.102 nan 8.370 nan 0.000 0.537 146 P HA -0.134 nan 4.420 nan 0.000 0.218 146 P C 0.919 178.200 177.300 -0.031 0.000 1.146 146 P CA 0.889 63.982 63.100 -0.011 0.000 0.813 146 P CB 0.403 32.099 31.700 -0.007 0.000 0.778 147 K N -0.505 119.886 120.400 -0.015 0.000 2.280 147 K HA -0.067 4.222 4.320 -0.052 0.000 0.202 147 K C 1.398 177.972 176.600 -0.044 0.000 1.047 147 K CA 1.061 57.331 56.287 -0.028 0.000 0.942 147 K CB -0.958 31.535 32.500 -0.011 0.000 0.739 147 K HN 0.188 nan 8.250 nan 0.000 0.457 148 V N -4.251 115.646 119.914 -0.029 0.000 3.214 148 V HA 0.474 4.562 4.120 -0.052 0.000 0.330 148 V C 0.822 176.891 176.094 -0.041 0.000 1.403 148 V CA 0.142 62.425 62.300 -0.028 0.000 1.143 148 V CB -0.096 31.736 31.823 0.014 0.000 1.098 148 V HN 0.259 nan 8.190 nan 0.000 0.463 149 G N 0.187 108.940 108.800 -0.079 0.000 2.143 149 G HA2 -0.256 3.672 3.960 -0.052 0.000 0.249 149 G HA3 -0.256 3.672 3.960 -0.052 0.000 0.249 149 G C 0.224 175.079 174.900 -0.076 0.000 0.981 149 G CA 0.397 45.420 45.100 -0.128 0.000 0.665 149 G HN 1.056 nan 8.290 nan 0.000 0.528 150 S N 0.607 116.294 115.700 -0.021 0.000 2.457 150 S HA 0.789 5.227 4.470 -0.052 0.000 0.289 150 S C 0.429 175.040 174.600 0.018 0.000 1.163 150 S CA 0.835 59.045 58.200 0.016 0.000 1.078 150 S CB 1.050 64.281 63.200 0.052 0.000 0.987 150 S HN 1.339 nan 8.310 nan 0.000 0.482 151 T N 2.371 116.939 114.554 0.023 0.000 2.838 151 T HA 0.663 4.981 4.350 -0.052 0.000 0.292 151 T C -0.975 173.761 174.700 0.061 0.000 1.113 151 T CA -0.917 61.204 62.100 0.034 0.000 1.008 151 T CB 0.780 69.652 68.868 0.006 0.000 1.259 151 T HN 0.457 nan 8.240 nan 0.000 0.520 152 L N 1.584 122.852 121.223 0.076 0.000 2.341 152 L HA 0.608 4.917 4.340 -0.052 0.000 0.278 152 L C 1.009 177.937 176.870 0.098 0.000 1.005 152 L CA -0.579 54.315 54.840 0.091 0.000 0.818 152 L CB 2.346 44.458 42.059 0.087 0.000 1.259 152 L HN 1.199 nan 8.230 nan 0.000 0.418 153 T N -2.260 112.359 114.554 0.108 0.000 3.105 153 T HA 0.054 4.372 4.350 -0.052 0.000 0.257 153 T C 0.427 175.192 174.700 0.107 0.000 0.949 153 T CA -0.355 61.815 62.100 0.117 0.000 0.959 153 T CB 0.104 69.040 68.868 0.112 0.000 1.205 153 T HN 0.538 nan 8.240 nan 0.000 0.496 154 Q N 1.847 121.706 119.800 0.098 0.000 2.492 154 Q HA 0.632 4.940 4.340 -0.052 0.000 0.238 154 Q C -0.007 175.999 176.000 0.010 0.000 1.045 154 Q CA -0.550 55.246 55.803 -0.011 0.000 0.934 154 Q CB 0.450 29.171 28.738 -0.030 0.000 1.276 154 Q HN 0.429 nan 8.270 nan 0.000 0.521 155 A N 2.244 125.043 122.820 -0.035 0.000 2.354 155 A HA 0.493 4.782 4.320 -0.052 0.000 0.269 155 A C -2.227 175.466 177.584 0.182 0.000 1.109 155 A CA -1.528 50.567 52.037 0.097 0.000 0.800 155 A CB -0.092 19.045 19.000 0.228 0.000 1.045 155 A HN 0.670 nan 8.150 nan 0.000 0.489 156 P HA 0.366 nan 4.420 nan 0.000 0.272 156 P C -0.950 176.464 177.300 0.190 0.000 1.240 156 P CA 0.040 63.212 63.100 0.120 0.000 0.791 156 P CB 0.339 32.056 31.700 0.028 0.000 0.978 157 F N 0.956 120.837 119.950 -0.115 0.000 2.539 157 F HA 0.465 4.960 4.527 -0.054 0.000 0.318 157 F C -1.228 174.449 175.800 -0.204 0.000 1.135 157 F CA -0.741 57.172 58.000 -0.146 0.000 0.915 157 F CB 1.310 40.076 39.000 -0.391 0.000 1.176 157 F HN -0.073 nan 8.300 nan 0.000 0.440 158 V N 5.129 124.706 119.914 -0.561 0.000 2.417 158 V HA 0.859 4.947 4.120 -0.052 0.000 0.291 158 V C -0.521 175.312 176.094 -0.435 0.000 1.024 158 V CA -0.550 61.522 62.300 -0.380 0.000 0.861 158 V CB 1.249 32.926 31.823 -0.243 0.000 0.985 158 V HN 0.939 nan 8.190 nan 0.000 0.436 159 A N 4.762 127.389 122.820 -0.322 0.000 2.402 159 A HA 0.741 5.029 4.320 -0.052 0.000 0.291 159 A C 0.045 177.455 177.584 -0.291 0.000 1.051 159 A CA -0.538 51.257 52.037 -0.404 0.000 0.716 159 A CB 1.065 19.617 19.000 -0.747 0.000 1.223 159 A HN 0.775 nan 8.150 nan 0.000 0.425 160 K N 0.396 120.689 120.400 -0.178 0.000 1.751 160 K HA -0.208 4.080 4.320 -0.052 0.000 0.134 160 K C -0.586 175.963 176.600 -0.085 0.000 1.167 160 K CA 1.908 58.142 56.287 -0.088 0.000 0.330 160 K CB -0.845 31.613 32.500 -0.070 0.000 0.663 160 K HN 0.710 nan 8.250 nan 0.000 0.817 161 D N 1.267 121.619 120.400 -0.081 0.000 2.525 161 D HA 0.198 4.806 4.640 -0.052 0.000 0.229 161 D C -0.670 175.566 176.300 -0.108 0.000 1.202 161 D CA 0.346 54.299 54.000 -0.079 0.000 0.828 161 D CB 0.612 41.377 40.800 -0.059 0.000 1.008 161 D HN 0.203 nan 8.370 nan 0.000 0.493 162 T N -0.148 114.319 114.554 -0.145 0.000 2.863 162 T HA 0.500 4.818 4.350 -0.052 0.000 0.285 162 T C -0.154 174.426 174.700 -0.199 0.000 1.009 162 T CA -0.565 61.419 62.100 -0.193 0.000 0.989 162 T CB 2.690 71.417 68.868 -0.236 0.000 1.004 162 T HN -0.307 nan 8.240 nan 0.000 0.455 163 V N 4.054 123.867 119.914 -0.167 0.000 2.409 163 V HA 0.465 4.554 4.120 -0.052 0.000 0.291 163 V C -0.365 175.621 176.094 -0.179 0.000 1.020 163 V CA -0.822 61.409 62.300 -0.116 0.000 0.848 163 V CB 1.331 33.175 31.823 0.035 0.000 0.990 163 V HN 0.697 nan 8.190 nan 0.000 0.430 164 L N 5.472 126.520 121.223 -0.291 0.000 2.309 164 L HA 0.745 5.054 4.340 -0.052 0.000 0.282 164 L C -0.371 176.373 176.870 -0.210 0.000 1.036 164 L CA -0.321 54.252 54.840 -0.444 0.000 0.806 164 L CB 1.578 43.082 42.059 -0.925 0.000 1.220 164 L HN 0.628 nan 8.230 nan 0.000 0.429 165 M N 2.245 121.807 119.600 -0.063 0.000 2.322 165 M HA 0.646 5.094 4.480 -0.052 0.000 0.286 165 M C -0.875 175.484 176.300 0.098 0.000 1.111 165 M CA -0.116 55.236 55.300 0.087 0.000 0.941 165 M CB 2.279 34.954 32.600 0.126 0.000 1.671 165 M HN 0.463 nan 8.290 nan 0.000 0.470 166 G N 2.904 111.787 108.800 0.138 0.000 2.513 166 G HA2 0.638 4.567 3.960 -0.052 0.000 0.317 166 G HA3 0.638 4.567 3.960 -0.052 0.000 0.317 166 G C -1.058 173.923 174.900 0.135 0.000 1.277 166 G CA -0.568 44.597 45.100 0.108 0.000 0.955 166 G HN 0.931 nan 8.290 nan 0.000 0.484 167 c N 0.558 119.233 118.600 0.125 0.000 2.520 167 c HA 0.713 5.251 4.570 -0.052 0.000 0.376 167 c C 1.067 175.259 174.090 0.170 0.000 1.268 167 c CA -0.306 56.101 56.329 0.130 0.000 2.414 167 c CB 0.923 43.498 42.510 0.109 0.000 2.521 167 c HN 0.677 nan 8.230 nan 0.000 0.618 168 S N -0.282 115.497 115.700 0.130 0.000 2.681 168 S HA 0.776 5.215 4.470 -0.052 0.000 0.299 168 S C 0.684 175.313 174.600 0.048 0.000 1.113 168 S CA 0.412 58.669 58.200 0.094 0.000 1.013 168 S CB 1.561 64.755 63.200 -0.010 0.000 1.076 168 S HN 1.322 nan 8.310 nan 0.000 0.534 169 G N -0.242 108.571 108.800 0.022 0.000 2.407 169 G HA2 0.045 3.974 3.960 -0.052 0.000 0.210 169 G HA3 0.045 3.974 3.960 -0.052 0.000 0.210 169 G C 0.661 175.613 174.900 0.086 0.000 1.015 169 G CA 0.258 45.365 45.100 0.012 0.000 0.807 169 G HN 0.839 nan 8.290 nan 0.000 0.539 170 A N 0.326 123.242 122.820 0.160 0.000 2.024 170 A HA 0.123 4.411 4.320 -0.052 0.000 0.220 170 A C 1.837 179.586 177.584 0.275 0.000 1.164 170 A CA 2.220 54.410 52.037 0.254 0.000 0.643 170 A CB -0.183 19.017 19.000 0.333 0.000 0.806 170 A HN 0.385 nan 8.150 nan 0.000 0.451 171 E N -1.128 119.197 120.200 0.209 0.000 2.516 171 E HA 0.076 4.395 4.350 -0.052 0.000 0.199 171 E C 0.428 177.110 176.600 0.136 0.000 1.069 171 E CA 0.454 56.969 56.400 0.193 0.000 0.876 171 E CB -0.022 29.782 29.700 0.173 0.000 0.843 171 E HN 0.557 nan 8.360 nan 0.000 0.530 172 L N -1.713 119.559 121.223 0.082 0.000 3.122 172 L HA 0.368 4.676 4.340 -0.052 0.000 0.274 172 L C 1.104 178.115 176.870 0.236 0.000 1.222 172 L CA 0.168 55.027 54.840 0.031 0.000 1.028 172 L CB 0.890 42.800 42.059 -0.248 0.000 1.386 172 L HN 0.086 nan 8.230 nan 0.000 0.578 173 G N -0.160 108.851 108.800 0.351 0.000 2.153 173 G HA2 -0.258 3.671 3.960 -0.052 0.000 0.252 173 G HA3 -0.258 3.671 3.960 -0.052 0.000 0.252 173 G C 0.314 175.298 174.900 0.141 0.000 0.994 173 G CA 0.198 45.480 45.100 0.303 0.000 0.698 173 G HN 0.135 nan 8.290 nan 0.000 0.521 174 V N 0.970 120.977 119.914 0.154 0.000 2.529 174 V HA 0.204 4.293 4.120 -0.052 0.000 0.292 174 V C 1.357 177.547 176.094 0.160 0.000 1.028 174 V CA 0.136 62.514 62.300 0.130 0.000 1.074 174 V CB 1.144 33.039 31.823 0.120 0.000 0.958 174 V HN 0.512 nan 8.190 nan 0.000 0.481 175 R N 4.031 124.621 120.500 0.150 0.000 2.296 175 R HA 0.377 4.685 4.340 -0.052 0.000 0.323 175 R C 0.587 177.066 176.300 0.299 0.000 1.067 175 R CA -0.092 56.133 56.100 0.209 0.000 0.946 175 R CB 0.397 30.802 30.300 0.176 0.000 0.991 175 R HN 0.916 nan 8.270 nan 0.000 0.448 176 G N 2.187 111.169 108.800 0.303 0.000 2.544 176 G HA2 0.439 4.368 3.960 -0.052 0.000 0.242 176 G HA3 0.439 4.368 3.960 -0.052 0.000 0.242 176 G C -0.978 174.053 174.900 0.218 0.000 1.247 176 G CA 0.078 45.342 45.100 0.272 0.000 0.840 176 G HN 0.812 nan 8.290 nan 0.000 0.578 177 A N 0.302 123.155 122.820 0.056 0.000 2.582 177 A HA 0.525 4.814 4.320 -0.052 0.000 0.297 177 A C -1.044 176.450 177.584 -0.150 0.000 1.059 177 A CA -0.387 51.540 52.037 -0.183 0.000 0.705 177 A CB 1.470 20.041 19.000 -0.715 0.000 1.279 177 A HN 1.833 nan 8.150 nan 0.000 0.404 178 V N 3.414 123.225 119.914 -0.172 0.000 2.407 178 V HA 0.467 4.556 4.120 -0.052 0.000 0.278 178 V C -0.670 175.292 176.094 -0.220 0.000 1.037 178 V CA -0.664 61.533 62.300 -0.171 0.000 0.900 178 V CB 1.023 32.698 31.823 -0.246 0.000 0.983 178 V HN 0.800 nan 8.190 nan 0.000 0.459 179 N N 5.568 124.108 118.700 -0.266 0.000 2.430 179 N HA 0.662 5.370 4.740 -0.052 0.000 0.292 179 N C -0.545 174.530 175.510 -0.725 0.000 1.051 179 N CA -0.226 52.541 53.050 -0.472 0.000 0.917 179 N CB 2.101 40.436 38.487 -0.253 0.000 1.164 179 N HN 0.827 nan 8.380 nan 0.000 0.484 180 A N 2.254 124.330 122.820 -1.240 0.000 2.318 180 A HA 0.749 5.038 4.320 -0.052 0.000 0.317 180 A C -1.153 175.711 177.584 -1.201 0.000 1.159 180 A CA -0.525 50.733 52.037 -1.299 0.000 0.799 180 A CB 0.309 17.969 19.000 -2.234 0.000 1.194 180 A HN 0.555 nan 8.150 nan 0.000 0.479 181 F N 0.215 119.848 119.950 -0.528 0.000 2.561 181 F HA 0.409 4.898 4.527 -0.063 0.000 0.321 181 F C 0.195 175.758 175.800 -0.394 0.000 1.065 181 F CA -0.674 57.062 58.000 -0.440 0.000 0.934 181 F CB 1.819 40.588 39.000 -0.386 0.000 1.215 181 F HN 0.652 nan 8.300 nan 0.000 0.471 182 D N 1.380 121.645 120.400 -0.224 0.000 2.383 182 D HA 0.121 4.730 4.640 -0.052 0.000 0.252 182 D C 0.957 177.136 176.300 -0.202 0.000 1.166 182 D CA -0.098 53.768 54.000 -0.223 0.000 0.879 182 D CB 1.052 41.707 40.800 -0.243 0.000 1.164 182 D HN 0.498 nan 8.370 nan 0.000 0.462 183 L N 4.640 125.818 121.223 -0.075 0.000 2.127 183 L HA -0.092 4.217 4.340 -0.052 0.000 0.211 183 L C 1.873 178.851 176.870 0.180 0.000 1.089 183 L CA 1.807 56.689 54.840 0.070 0.000 0.757 183 L CB -0.419 41.637 42.059 -0.006 0.000 0.899 183 L HN 0.547 nan 8.230 nan 0.000 0.434 184 K N -1.788 118.628 120.400 0.026 0.000 2.211 184 K HA -0.041 4.248 4.320 -0.052 0.000 0.201 184 K C 1.620 178.206 176.600 -0.022 0.000 1.052 184 K CA 1.350 57.676 56.287 0.064 0.000 0.973 184 K CB 0.093 32.587 32.500 -0.011 0.000 0.766 184 K HN 0.552 nan 8.250 nan 0.000 0.466 185 T N -4.730 109.613 114.554 -0.352 0.000 2.969 185 T HA 0.239 4.557 4.350 -0.052 0.000 0.250 185 T C 1.224 175.191 174.700 -1.223 0.000 1.021 185 T CA 0.442 62.211 62.100 -0.552 0.000 1.003 185 T CB 0.780 69.460 68.868 -0.314 0.000 1.040 185 T HN 0.265 nan 8.240 nan 0.000 0.492 186 G N 1.572 109.392 108.800 -1.634 0.000 2.143 186 G HA2 -0.257 3.672 3.960 -0.052 0.000 0.249 186 G HA3 -0.257 3.672 3.960 -0.052 0.000 0.249 186 G C -0.202 174.285 174.900 -0.689 0.000 0.981 186 G CA 0.250 44.170 45.100 -1.966 0.000 0.665 186 G HN 0.868 nan 8.290 nan 0.000 0.528 187 E N -0.014 119.913 120.200 -0.456 0.000 2.338 187 E HA 0.425 4.743 4.350 -0.052 0.000 0.272 187 E C 0.533 177.019 176.600 -0.189 0.000 1.029 187 E CA -0.913 55.345 56.400 -0.237 0.000 0.872 187 E CB 0.423 29.992 29.700 -0.219 0.000 1.015 187 E HN 0.339 nan 8.360 nan 0.000 0.417 188 L N 5.336 126.450 121.223 -0.183 0.000 2.477 188 L HA 0.045 4.354 4.340 -0.052 0.000 0.272 188 L C 0.612 177.246 176.870 -0.393 0.000 1.157 188 L CA 0.742 55.312 54.840 -0.451 0.000 0.889 188 L CB 0.458 42.304 42.059 -0.355 0.000 1.158 188 L HN 0.614 nan 8.230 nan 0.000 0.473 189 K N 5.701 125.775 120.400 -0.544 0.000 2.099 189 K HA 0.164 4.452 4.320 -0.052 0.000 0.203 189 K C -0.573 175.903 176.600 -0.206 0.000 1.047 189 K CA 1.127 57.189 56.287 -0.375 0.000 0.963 189 K CB 0.227 32.431 32.500 -0.494 0.000 0.759 189 K HN 0.790 nan 8.250 nan 0.000 0.451 190 W N 0.396 121.515 121.300 -0.302 0.000 2.986 190 W HA 0.309 4.933 4.660 -0.060 0.000 0.345 190 W C -1.972 174.357 176.519 -0.317 0.000 1.191 190 W CA -1.069 56.128 57.345 -0.248 0.000 1.170 190 W CB 0.391 29.746 29.460 -0.176 0.000 1.438 190 W HN -0.111 nan 8.180 nan 0.000 0.567 191 R N 1.184 121.799 120.500 0.192 0.000 2.604 191 R HA 0.814 5.122 4.340 -0.052 0.000 0.281 191 R C -1.538 174.777 176.300 0.025 0.000 1.020 191 R CA -0.761 55.331 56.100 -0.013 0.000 0.899 191 R CB 2.054 32.155 30.300 -0.331 0.000 1.205 191 R HN 0.712 nan 8.270 nan 0.000 0.450 192 A N 4.047 126.859 122.820 -0.013 0.000 2.267 192 A HA 0.597 4.886 4.320 -0.052 0.000 0.315 192 A C -0.998 176.468 177.584 -0.196 0.000 1.297 192 A CA -0.721 51.256 52.037 -0.099 0.000 0.865 192 A CB 0.200 19.114 19.000 -0.143 0.000 1.165 192 A HN 0.570 nan 8.150 nan 0.000 0.513 193 F N 1.348 121.280 119.950 -0.029 0.000 2.403 193 F HA 0.411 4.907 4.527 -0.050 0.000 0.320 193 F C 1.590 177.412 175.800 0.036 0.000 1.176 193 F CA 0.788 58.804 58.000 0.027 0.000 1.206 193 F CB 1.248 40.281 39.000 0.056 0.000 1.235 193 F HN 0.625 nan 8.300 nan 0.000 0.565 194 A N 0.116 123.155 122.820 0.365 0.000 2.081 194 A HA 0.176 4.465 4.320 -0.052 0.000 0.214 194 A C 0.736 178.617 177.584 0.495 0.000 1.158 194 A CA 1.102 53.397 52.037 0.430 0.000 0.724 194 A CB -0.580 18.692 19.000 0.453 0.000 0.826 194 A HN 0.720 nan 8.150 nan 0.000 0.463 195 T N -5.073 109.703 114.554 0.369 0.000 2.865 195 T HA 0.666 4.985 4.350 -0.052 0.000 0.294 195 T C 0.143 174.847 174.700 0.006 0.000 1.119 195 T CA 0.066 62.305 62.100 0.231 0.000 1.007 195 T CB 1.467 70.392 68.868 0.095 0.000 1.225 195 T HN 1.960 nan 8.240 nan 0.000 0.515 196 G N 1.069 109.642 108.800 -0.379 0.000 2.466 196 G HA2 0.261 4.189 3.960 -0.052 0.000 0.316 196 G HA3 0.261 4.189 3.960 -0.052 0.000 0.316 196 G C -0.090 174.471 174.900 -0.566 0.000 1.270 196 G CA -0.095 44.439 45.100 -0.942 0.000 0.982 196 G HN 2.065 nan 8.290 nan 0.000 0.506 197 S N -0.057 115.333 115.700 -0.516 0.000 2.576 197 S HA 0.323 4.761 4.470 -0.052 0.000 0.272 197 S C 0.994 175.533 174.600 -0.103 0.000 1.352 197 S CA 0.869 58.918 58.200 -0.251 0.000 1.021 197 S CB 1.162 64.247 63.200 -0.192 0.000 0.887 197 S HN 0.579 nan 8.310 nan 0.000 0.542 198 D N 0.992 121.376 120.400 -0.027 0.000 2.221 198 D HA -0.114 4.494 4.640 -0.052 0.000 0.204 198 D C 1.145 177.422 176.300 -0.038 0.000 0.982 198 D CA 1.227 55.237 54.000 0.016 0.000 0.857 198 D CB -0.258 40.601 40.800 0.098 0.000 0.934 198 D HN 0.628 nan 8.370 nan 0.000 0.475 199 D N 0.188 120.559 120.400 -0.049 0.000 2.149 199 D HA -0.094 4.515 4.640 -0.052 0.000 0.201 199 D C 2.249 178.534 176.300 -0.025 0.000 0.972 199 D CA 1.031 55.001 54.000 -0.050 0.000 0.835 199 D CB -0.043 40.730 40.800 -0.046 0.000 0.966 199 D HN 0.230 nan 8.370 nan 0.000 0.476 200 S N 0.126 115.818 115.700 -0.012 0.000 2.414 200 S HA -0.058 4.381 4.470 -0.052 0.000 0.227 200 S C 2.099 176.790 174.600 0.150 0.000 1.022 200 S CA 0.450 58.704 58.200 0.090 0.000 0.958 200 S CB -0.375 62.806 63.200 -0.033 0.000 0.797 200 S HN 0.047 nan 8.310 nan 0.000 0.493 201 V N 1.416 121.348 119.914 0.029 0.000 3.129 201 V HA 0.196 4.285 4.120 -0.052 0.000 0.259 201 V C 0.632 176.600 176.094 -0.209 0.000 1.116 201 V CA 0.333 62.607 62.300 -0.045 0.000 1.127 201 V CB -1.370 30.444 31.823 -0.016 0.000 0.742 201 V HN 0.531 nan 8.190 nan 0.000 0.474 202 R N 0.257 120.655 120.500 -0.171 0.000 2.717 202 R HA -0.152 4.157 4.340 -0.052 0.000 0.298 202 R C -0.905 175.203 176.300 -0.320 0.000 0.971 202 R CA 0.154 56.110 56.100 -0.240 0.000 0.773 202 R CB -1.559 28.557 30.300 -0.306 0.000 2.073 202 R HN 0.390 nan 8.270 nan 0.000 0.494 203 L N 1.576 122.640 121.223 -0.266 0.000 2.322 203 L HA 0.654 4.963 4.340 -0.052 0.000 0.281 203 L C 1.028 177.850 176.870 -0.081 0.000 1.014 203 L CA -0.788 53.853 54.840 -0.331 0.000 0.815 203 L CB 1.798 43.593 42.059 -0.441 0.000 1.247 203 L HN 0.503 nan 8.230 nan 0.000 0.421 204 A N 2.397 125.205 122.820 -0.019 0.000 2.386 204 A HA 0.220 4.509 4.320 -0.052 0.000 0.246 204 A C 0.988 178.706 177.584 0.222 0.000 1.089 204 A CA -0.256 51.823 52.037 0.069 0.000 0.790 204 A CB 0.414 19.457 19.000 0.073 0.000 1.042 204 A HN 0.892 nan 8.150 nan 0.000 0.497 205 K N 0.383 120.875 120.400 0.152 0.000 2.211 205 K HA -0.105 4.184 4.320 -0.052 0.000 0.203 205 K C 0.202 176.988 176.600 0.310 0.000 1.050 205 K CA 1.852 58.252 56.287 0.188 0.000 0.945 205 K CB -0.123 32.413 32.500 0.059 0.000 0.732 205 K HN 0.646 nan 8.250 nan 0.000 0.451 206 D N -0.017 120.522 120.400 0.233 0.000 2.463 206 D HA 0.002 4.611 4.640 -0.052 0.000 0.224 206 D C -0.544 175.865 176.300 0.182 0.000 1.174 206 D CA -0.883 53.229 54.000 0.186 0.000 0.829 206 D CB -0.731 40.131 40.800 0.104 0.000 0.993 206 D HN 0.132 nan 8.370 nan 0.000 0.497 207 F N 2.630 122.621 119.950 0.068 0.000 2.593 207 F HA 0.072 4.568 4.527 -0.052 0.000 0.393 207 F C 0.706 176.437 175.800 -0.114 0.000 1.037 207 F CA -0.007 57.962 58.000 -0.052 0.000 1.195 207 F CB -0.017 38.898 39.000 -0.142 0.000 1.034 207 F HN -0.058 nan 8.300 nan 0.000 0.552 208 N N 2.344 120.698 118.700 -0.577 0.000 2.725 208 N HA -0.268 4.441 4.740 -0.052 0.000 0.249 208 N C 1.388 176.709 175.510 -0.315 0.000 1.103 208 N CA 1.117 53.838 53.050 -0.548 0.000 0.707 208 N CB -1.413 36.576 38.487 -0.831 0.000 1.043 208 N HN 0.732 nan 8.380 nan 0.000 0.553 209 S N -1.593 114.007 115.700 -0.166 0.000 2.419 209 S HA -0.013 4.426 4.470 -0.052 0.000 0.233 209 S C 1.921 176.446 174.600 -0.125 0.000 1.016 209 S CA 0.934 59.077 58.200 -0.095 0.000 0.974 209 S CB -0.038 63.148 63.200 -0.023 0.000 0.786 209 S HN 0.510 nan 8.310 nan 0.000 0.492 210 A N 1.842 124.558 122.820 -0.173 0.000 2.021 210 A HA 0.218 4.507 4.320 -0.052 0.000 0.216 210 A C 1.000 178.428 177.584 -0.261 0.000 1.163 210 A CA 0.384 52.305 52.037 -0.194 0.000 0.676 210 A CB -0.095 18.779 19.000 -0.211 0.000 0.818 210 A HN 0.558 nan 8.150 nan 0.000 0.453 211 N N -0.539 117.918 118.700 -0.405 0.000 2.752 211 N HA 0.209 4.918 4.740 -0.052 0.000 0.260 211 N C -2.602 172.602 175.510 -0.511 0.000 1.562 211 N CA -0.946 51.744 53.050 -0.601 0.000 0.788 211 N CB 1.335 38.886 38.487 -1.560 0.000 1.192 211 N HN 0.015 nan 8.380 nan 0.000 0.503 212 P HA -0.172 nan 4.420 nan 0.000 0.218 212 P C 1.379 178.666 177.300 -0.022 0.000 1.148 212 P CA 1.302 64.347 63.100 -0.092 0.000 0.822 212 P CB 0.001 31.690 31.700 -0.019 0.000 0.784 213 H N -2.551 116.461 119.070 -0.096 0.000 2.545 213 H HA -0.077 4.448 4.556 -0.052 0.000 0.282 213 H C 1.525 176.949 175.328 0.161 0.000 1.020 213 H CA 0.829 56.886 56.048 0.014 0.000 1.243 213 H CB -1.501 28.268 29.762 0.013 0.000 1.377 213 H HN 0.344 nan 8.280 nan 0.000 0.581 214 Y N 1.626 121.692 120.300 -0.390 0.000 2.509 214 Y HA 0.111 4.629 4.550 -0.053 0.000 0.293 214 Y C 1.332 177.218 175.900 -0.023 0.000 1.133 214 Y CA 0.082 58.048 58.100 -0.222 0.000 1.283 214 Y CB 0.456 38.796 38.460 -0.200 0.000 1.001 214 Y HN 0.511 nan 8.280 nan 0.000 0.555 215 G N 0.341 109.228 108.800 0.144 0.000 2.674 215 G HA2 -0.134 3.795 3.960 -0.052 0.000 0.686 215 G HA3 -0.134 3.795 3.960 -0.052 0.000 0.686 215 G C -0.819 174.229 174.900 0.247 0.000 1.195 215 G CA -0.445 44.763 45.100 0.180 0.000 0.776 215 G HN 0.232 nan 8.290 nan 0.000 0.654 216 Q N -0.570 119.338 119.800 0.179 0.000 1.981 216 Q HA 0.533 4.842 4.340 -0.052 0.000 0.157 216 Q C 0.024 176.029 176.000 0.009 0.000 0.503 216 Q CA -0.118 55.669 55.803 -0.027 0.000 0.695 216 Q CB 0.661 29.143 28.738 -0.426 0.000 1.038 216 Q HN 0.504 nan 8.270 nan 0.000 0.388 217 F N -0.159 119.991 119.950 0.334 0.000 2.432 217 F HA 0.507 5.002 4.527 -0.054 0.000 0.329 217 F C 1.216 177.132 175.800 0.192 0.000 1.076 217 F CA 0.131 58.276 58.000 0.241 0.000 1.018 217 F CB 1.306 40.394 39.000 0.146 0.000 1.201 217 F HN 0.577 nan 8.300 nan 0.000 0.489 218 G N 1.027 110.040 108.800 0.355 0.000 2.189 218 G HA2 -0.303 3.626 3.960 -0.052 0.000 0.267 218 G HA3 -0.303 3.626 3.960 -0.052 0.000 0.267 218 G C 0.839 175.834 174.900 0.157 0.000 0.975 218 G CA 0.549 45.768 45.100 0.199 0.000 0.644 218 G HN 0.628 nan 8.290 nan 0.000 0.537 219 L N 0.544 121.897 121.223 0.216 0.000 2.395 219 L HA 0.193 4.502 4.340 -0.052 0.000 0.218 219 L C 2.830 179.729 176.870 0.049 0.000 1.130 219 L CA 0.942 55.827 54.840 0.075 0.000 0.826 219 L CB -0.369 41.656 42.059 -0.056 0.000 0.941 219 L HN 0.303 nan 8.230 nan 0.000 0.451 220 G N -0.350 108.559 108.800 0.181 0.000 2.559 220 G HA2 -0.172 3.757 3.960 -0.052 0.000 0.216 220 G HA3 -0.172 3.757 3.960 -0.052 0.000 0.216 220 G C 1.480 176.353 174.900 -0.045 0.000 1.126 220 G CA 1.337 46.535 45.100 0.164 0.000 0.778 220 G HN 0.470 nan 8.290 nan 0.000 0.543 221 T N -3.233 111.282 114.554 -0.064 0.000 3.010 221 T HA 0.229 4.548 4.350 -0.052 0.000 0.252 221 T C 1.869 176.652 174.700 0.139 0.000 0.963 221 T CA 0.440 62.441 62.100 -0.166 0.000 0.952 221 T CB 0.066 68.721 68.868 -0.356 0.000 1.182 221 T HN 0.156 nan 8.240 nan 0.000 0.495 222 K N 2.013 122.475 120.400 0.103 0.000 2.148 222 K HA -0.041 4.248 4.320 -0.052 0.000 0.204 222 K C 1.652 178.308 176.600 0.093 0.000 1.050 222 K CA 1.640 57.985 56.287 0.096 0.000 0.942 222 K CB -0.211 32.324 32.500 0.059 0.000 0.724 222 K HN 0.554 nan 8.250 nan 0.000 0.446 223 T N -1.869 112.737 114.554 0.086 0.000 3.366 223 T HA 0.132 4.451 4.350 -0.052 0.000 0.249 223 T C -0.470 174.120 174.700 -0.184 0.000 1.028 223 T CA -0.628 61.423 62.100 -0.081 0.000 0.938 223 T CB -0.361 68.367 68.868 -0.232 0.000 1.046 223 T HN 0.128 nan 8.240 nan 0.000 0.587 224 W N 0.201 121.534 121.300 0.055 0.000 3.029 224 W HA 0.574 5.203 4.660 -0.052 0.000 0.339 224 W C -0.510 176.081 176.519 0.120 0.000 1.198 224 W CA -1.109 56.310 57.345 0.123 0.000 1.148 224 W CB 1.485 31.091 29.460 0.244 0.000 1.451 224 W HN 0.010 nan 8.180 nan 0.000 0.564 225 E N 1.377 121.800 120.200 0.371 0.000 2.113 225 E HA 0.489 4.808 4.350 -0.052 0.000 0.273 225 E C 0.698 177.439 176.600 0.236 0.000 0.924 225 E CA 0.462 57.002 56.400 0.234 0.000 0.764 225 E CB 0.692 30.482 29.700 0.150 0.000 1.104 225 E HN 0.651 nan 8.360 nan 0.000 0.406 226 G N 4.726 113.649 108.800 0.205 0.000 2.552 226 G HA2 -0.288 3.641 3.960 -0.052 0.000 0.265 226 G HA3 -0.288 3.641 3.960 -0.052 0.000 0.265 226 G C 0.076 175.069 174.900 0.156 0.000 1.234 226 G CA 0.134 45.324 45.100 0.150 0.000 0.944 226 G HN 0.700 nan 8.290 nan 0.000 0.568 227 D N 1.516 121.877 120.400 -0.066 0.000 2.434 227 D HA 0.434 5.043 4.640 -0.052 0.000 0.232 227 D C 2.026 177.936 176.300 -0.649 0.000 1.166 227 D CA 0.907 54.609 54.000 -0.497 0.000 0.830 227 D CB -0.080 40.423 40.800 -0.496 0.000 0.960 227 D HN 0.772 nan 8.370 nan 0.000 0.497 228 A N 1.003 123.694 122.820 -0.216 0.000 2.024 228 A HA -0.151 4.137 4.320 -0.052 0.000 0.220 228 A C 1.973 179.325 177.584 -0.388 0.000 1.164 228 A CA 0.601 52.584 52.037 -0.089 0.000 0.643 228 A CB -0.944 18.254 19.000 0.330 0.000 0.806 228 A HN 0.566 nan 8.150 nan 0.000 0.451 229 W N 0.196 121.103 121.300 -0.655 0.000 2.421 229 W HA -0.070 4.558 4.660 -0.053 0.000 0.270 229 W C 1.075 177.181 176.519 -0.688 0.000 1.233 229 W CA 0.982 57.529 57.345 -1.329 0.000 1.226 229 W CB -0.670 28.003 29.460 -1.312 0.000 1.121 229 W HN 0.269 nan 8.180 nan 0.000 0.579 230 K N 1.623 121.396 120.400 -1.045 0.000 2.280 230 K HA -0.091 4.197 4.320 -0.052 0.000 0.202 230 K C 1.567 177.890 176.600 -0.463 0.000 1.047 230 K CA 1.694 57.490 56.287 -0.819 0.000 0.942 230 K CB -0.237 31.676 32.500 -0.978 0.000 0.739 230 K HN 0.422 nan 8.250 nan 0.000 0.457 231 I N -4.223 116.073 120.570 -0.457 0.000 3.326 231 I HA 0.316 4.455 4.170 -0.052 0.000 0.336 231 I C 0.674 176.734 176.117 -0.096 0.000 1.543 231 I CA -0.479 60.602 61.300 -0.364 0.000 1.013 231 I CB 0.835 38.352 38.000 -0.804 0.000 1.468 231 I HN -0.176 nan 8.210 nan 0.000 0.515 232 G N 0.796 109.524 108.800 -0.121 0.000 3.262 232 G HA2 0.467 4.396 3.960 -0.052 0.000 0.228 232 G HA3 0.467 4.396 3.960 -0.052 0.000 0.228 232 G C 0.912 176.013 174.900 0.336 0.000 1.197 232 G CA 0.359 45.507 45.100 0.080 0.000 0.819 232 G HN 0.823 nan 8.290 nan 0.000 0.531 233 G N -0.074 108.886 108.800 0.267 0.000 2.547 233 G HA2 0.252 4.181 3.960 -0.052 0.000 0.271 233 G HA3 0.252 4.181 3.960 -0.052 0.000 0.271 233 G C 1.102 176.208 174.900 0.343 0.000 1.209 233 G CA 1.010 46.300 45.100 0.316 0.000 0.959 233 G HN 1.923 nan 8.290 nan 0.000 0.563 234 G N -2.284 106.740 108.800 0.373 0.000 2.132 234 G HA2 0.169 4.097 3.960 -0.052 0.000 0.234 234 G HA3 0.169 4.097 3.960 -0.052 0.000 0.234 234 G C 0.907 176.032 174.900 0.375 0.000 0.989 234 G CA 1.466 46.799 45.100 0.389 0.000 0.676 234 G HN 2.758 nan 8.290 nan 0.000 0.522 235 T N -0.108 114.671 114.554 0.375 0.000 2.932 235 T HA 0.421 4.739 4.350 -0.052 0.000 0.312 235 T C 0.302 175.240 174.700 0.396 0.000 1.071 235 T CA 0.238 62.563 62.100 0.376 0.000 1.128 235 T CB 1.265 70.373 68.868 0.399 0.000 0.984 235 T HN 0.898 nan 8.240 nan 0.000 0.549 236 N N 2.970 121.845 118.700 0.292 0.000 2.518 236 N HA 0.142 4.850 4.740 -0.052 0.000 0.254 236 N C -0.087 175.470 175.510 0.078 0.000 0.979 236 N CA -1.048 52.077 53.050 0.126 0.000 0.930 236 N CB 1.080 39.672 38.487 0.175 0.000 1.152 236 N HN 1.052 nan 8.380 nan 0.000 0.505 237 W N 1.789 123.095 121.300 0.009 0.000 2.467 237 W HA 0.452 5.080 4.660 -0.053 0.000 0.369 237 W C -0.260 176.142 176.519 -0.194 0.000 0.938 237 W CA -0.730 56.581 57.345 -0.057 0.000 1.845 237 W CB -0.572 28.897 29.460 0.015 0.000 1.167 237 W HN 0.383 nan 8.180 nan 0.000 0.558 238 G N 1.478 109.887 108.800 -0.651 0.000 3.329 238 G HA2 0.422 4.351 3.960 -0.052 0.000 0.180 238 G HA3 0.422 4.351 3.960 -0.052 0.000 0.180 238 G C -1.410 172.987 174.900 -0.839 0.000 1.640 238 G CA -0.281 44.364 45.100 -0.759 0.000 1.018 238 G HN 0.116 nan 8.290 nan 0.000 0.581 239 W N -1.876 119.317 121.300 -0.179 0.000 2.820 239 W HA 0.714 5.342 4.660 -0.054 0.000 0.350 239 W C -1.217 175.163 176.519 -0.232 0.000 1.116 239 W CA -0.844 56.444 57.345 -0.094 0.000 1.146 239 W CB 1.120 30.623 29.460 0.072 0.000 1.433 239 W HN 0.314 nan 8.180 nan 0.000 0.561 240 Y N 0.625 121.031 120.300 0.177 0.000 2.621 240 Y HA 0.825 5.348 4.550 -0.045 0.000 0.334 240 Y C 0.322 176.151 175.900 -0.118 0.000 1.074 240 Y CA -1.441 56.572 58.100 -0.144 0.000 1.149 240 Y CB 1.768 39.711 38.460 -0.861 0.000 1.302 240 Y HN 0.469 nan 8.280 nan 0.000 0.501 241 A N 0.781 123.718 122.820 0.196 0.000 2.539 241 A HA 0.736 5.025 4.320 -0.052 0.000 0.296 241 A C -2.503 175.461 177.584 0.634 0.000 1.073 241 A CA -0.658 51.624 52.037 0.408 0.000 0.700 241 A CB 1.599 20.810 19.000 0.351 0.000 1.296 241 A HN 0.659 nan 8.150 nan 0.000 0.405 242 Y N 0.979 121.650 120.300 0.618 0.000 2.479 242 Y HA 0.567 5.088 4.550 -0.047 0.000 0.338 242 Y C -1.724 174.499 175.900 0.537 0.000 1.055 242 Y CA -1.109 57.338 58.100 0.578 0.000 1.023 242 Y CB 2.009 40.835 38.460 0.609 0.000 1.287 242 Y HN 0.655 nan 8.280 nan 0.000 0.447 243 D N 7.859 128.156 120.400 -0.171 0.000 2.441 243 D HA 0.383 4.991 4.640 -0.052 0.000 0.231 243 D C -2.280 173.625 176.300 -0.657 0.000 1.073 243 D CA -2.464 51.450 54.000 -0.144 0.000 0.850 243 D CB 2.368 43.232 40.800 0.107 0.000 1.062 243 D HN 0.333 nan 8.370 nan 0.000 0.524 244 P HA -0.143 nan 4.420 nan 0.000 0.216 244 P C 1.270 178.478 177.300 -0.153 0.000 1.150 244 P CA 1.176 64.004 63.100 -0.453 0.000 0.837 244 P CB 0.411 31.990 31.700 -0.201 0.000 0.786 245 K N -0.080 120.283 120.400 -0.061 0.000 2.026 245 K HA -0.092 4.196 4.320 -0.052 0.000 0.208 245 K C 1.772 178.377 176.600 0.008 0.000 1.048 245 K CA 1.279 57.569 56.287 0.005 0.000 0.929 245 K CB -0.482 32.045 32.500 0.046 0.000 0.713 245 K HN 0.099 nan 8.250 nan 0.000 0.439 246 L N 0.138 121.363 121.223 0.003 0.000 2.446 246 L HA 0.043 4.351 4.340 -0.052 0.000 0.219 246 L C 0.532 177.418 176.870 0.026 0.000 1.116 246 L CA 0.152 55.011 54.840 0.033 0.000 0.844 246 L CB -0.373 41.735 42.059 0.080 0.000 0.970 246 L HN 0.373 nan 8.230 nan 0.000 0.457 247 N N 0.492 119.183 118.700 -0.015 0.000 2.747 247 N HA -0.207 4.502 4.740 -0.052 0.000 0.249 247 N C -0.774 174.853 175.510 0.195 0.000 1.107 247 N CA 0.526 53.649 53.050 0.122 0.000 0.707 247 N CB -1.215 37.359 38.487 0.145 0.000 1.054 247 N HN 0.268 nan 8.380 nan 0.000 0.555 248 L N 0.921 122.182 121.223 0.064 0.000 2.346 248 L HA 0.617 4.926 4.340 -0.052 0.000 0.276 248 L C 0.276 177.117 176.870 -0.047 0.000 1.006 248 L CA -1.259 53.523 54.840 -0.096 0.000 0.817 248 L CB 0.961 42.822 42.059 -0.331 0.000 1.272 248 L HN 0.174 nan 8.230 nan 0.000 0.421 249 F N 0.837 120.710 119.950 -0.129 0.000 2.507 249 F HA 0.764 5.261 4.527 -0.050 0.000 0.327 249 F C -1.250 174.386 175.800 -0.272 0.000 1.068 249 F CA -0.991 57.030 58.000 0.034 0.000 0.965 249 F CB 0.886 39.989 39.000 0.172 0.000 1.192 249 F HN 0.156 nan 8.300 nan 0.000 0.476 250 Y N 1.845 122.347 120.300 0.337 0.000 2.499 250 Y HA 0.674 5.194 4.550 -0.049 0.000 0.347 250 Y C -0.708 175.412 175.900 0.366 0.000 0.987 250 Y CA -1.402 56.786 58.100 0.147 0.000 1.044 250 Y CB 1.786 40.265 38.460 0.032 0.000 1.245 250 Y HN 0.799 nan 8.280 nan 0.000 0.461 251 Y N -1.594 118.819 120.300 0.187 0.000 2.779 251 Y HA 0.813 5.333 4.550 -0.050 0.000 0.340 251 Y C -1.086 174.855 175.900 0.068 0.000 1.252 251 Y CA -1.906 56.231 58.100 0.062 0.000 1.072 251 Y CB 0.992 39.458 38.460 0.010 0.000 1.343 251 Y HN 0.790 nan 8.280 nan 0.000 0.450 252 G N 0.971 109.729 108.800 -0.071 0.000 2.513 252 G HA2 0.538 4.467 3.960 -0.052 0.000 0.317 252 G HA3 0.538 4.467 3.960 -0.052 0.000 0.317 252 G C -1.219 173.748 174.900 0.112 0.000 1.277 252 G CA -0.738 44.293 45.100 -0.116 0.000 0.955 252 G HN 1.000 nan 8.290 nan 0.000 0.484 253 S N 0.981 116.812 115.700 0.219 0.000 2.610 253 S HA 0.728 5.167 4.470 -0.052 0.000 0.273 253 S C 0.924 175.679 174.600 0.258 0.000 1.274 253 S CA -0.106 58.316 58.200 0.370 0.000 1.023 253 S CB 1.706 65.265 63.200 0.598 0.000 0.962 253 S HN 0.953 nan 8.310 nan 0.000 0.523 254 G N 1.413 110.391 108.800 0.297 0.000 2.516 254 G HA2 0.263 4.192 3.960 -0.052 0.000 0.276 254 G HA3 0.263 4.192 3.960 -0.052 0.000 0.276 254 G C 0.099 175.194 174.900 0.325 0.000 1.390 254 G CA -0.953 44.344 45.100 0.327 0.000 1.050 254 G HN 0.935 nan 8.290 nan 0.000 0.519 255 N N 0.915 119.821 118.700 0.344 0.000 2.482 255 N HA 0.213 4.922 4.740 -0.052 0.000 0.260 255 N C -2.683 173.001 175.510 0.290 0.000 1.236 255 N CA -1.002 52.208 53.050 0.266 0.000 0.938 255 N CB 1.463 40.077 38.487 0.211 0.000 1.128 255 N HN 0.186 nan 8.380 nan 0.000 0.448 256 P HA 0.255 nan 4.420 nan 0.000 0.279 256 P C -1.157 176.332 177.300 0.316 0.000 1.252 256 P CA -0.459 62.842 63.100 0.336 0.000 0.811 256 P CB 1.031 32.872 31.700 0.236 0.000 1.035 257 A N 2.539 125.594 122.820 0.391 0.000 2.355 257 A HA 0.769 5.058 4.320 -0.052 0.000 0.324 257 A C -2.403 175.364 177.584 0.306 0.000 1.117 257 A CA -1.949 50.299 52.037 0.350 0.000 0.785 257 A CB 0.873 20.140 19.000 0.445 0.000 1.254 257 A HN 0.403 nan 8.150 nan 0.000 0.453 258 P HA 0.173 nan 4.420 nan 0.000 0.306 258 P C -0.006 177.345 177.300 0.084 0.000 1.309 258 P CA -0.358 62.549 63.100 -0.321 0.000 0.759 258 P CB 0.528 31.523 31.700 -1.175 0.000 1.314 259 W N -1.137 120.046 121.300 -0.195 0.000 2.467 259 W HA 0.021 4.649 4.660 -0.053 0.000 0.275 259 W C 1.180 177.721 176.519 0.037 0.000 1.239 259 W CA 0.535 57.883 57.345 0.005 0.000 1.266 259 W CB -1.701 27.745 29.460 -0.023 0.000 1.112 259 W HN 0.274 nan 8.180 nan 0.000 0.576 260 N N 2.162 120.908 118.700 0.077 0.000 2.406 260 N HA -0.078 4.631 4.740 -0.052 0.000 0.274 260 N C 1.183 176.695 175.510 0.003 0.000 1.249 260 N CA 0.619 53.681 53.050 0.021 0.000 0.951 260 N CB 0.708 39.124 38.487 -0.119 0.000 1.241 260 N HN 0.303 nan 8.380 nan 0.000 0.485 261 E N 1.907 122.095 120.200 -0.021 0.000 2.204 261 E HA -0.138 4.181 4.350 -0.052 0.000 0.195 261 E C 1.007 177.634 176.600 0.044 0.000 0.990 261 E CA 1.644 57.970 56.400 -0.122 0.000 0.821 261 E CB -0.495 29.035 29.700 -0.283 0.000 0.750 261 E HN 0.471 nan 8.360 nan 0.000 0.477 262 T N 0.479 115.065 114.554 0.053 0.000 2.962 262 T HA -0.002 4.316 4.350 -0.052 0.000 0.270 262 T C 1.494 176.239 174.700 0.074 0.000 1.088 262 T CA 1.362 63.503 62.100 0.068 0.000 1.127 262 T CB -0.199 68.705 68.868 0.060 0.000 0.883 262 T HN 0.200 nan 8.240 nan 0.000 0.493 263 M N 1.211 120.853 119.600 0.069 0.000 2.618 263 M HA 0.105 4.553 4.480 -0.052 0.000 0.240 263 M C 0.581 176.961 176.300 0.134 0.000 1.123 263 M CA 0.632 55.988 55.300 0.095 0.000 1.060 263 M CB 0.177 32.825 32.600 0.081 0.000 1.535 263 M HN 0.188 nan 8.290 nan 0.000 0.507 264 R N -0.064 120.512 120.500 0.128 0.000 2.754 264 R HA 0.359 4.667 4.340 -0.052 0.000 0.255 264 R C -3.097 173.267 176.300 0.108 0.000 1.723 264 R CA -1.404 54.784 56.100 0.146 0.000 1.596 264 R CB -0.295 30.099 30.300 0.156 0.000 1.424 264 R HN -0.126 nan 8.270 nan 0.000 0.662 265 P HA 0.251 nan 4.420 nan 0.000 0.267 265 P C 0.271 177.483 177.300 -0.148 0.000 1.200 265 P CA 0.947 64.004 63.100 -0.072 0.000 0.772 265 P CB 1.224 32.889 31.700 -0.057 0.000 0.855 266 G N 2.235 110.860 108.800 -0.291 0.000 2.459 266 G HA2 -0.129 3.800 3.960 -0.052 0.000 0.685 266 G HA3 -0.129 3.800 3.960 -0.052 0.000 0.685 266 G C 0.070 174.794 174.900 -0.294 0.000 1.303 266 G CA -0.461 44.469 45.100 -0.284 0.000 0.907 266 G HN 0.349 nan 8.290 nan 0.000 0.632 267 D N 0.621 120.841 120.400 -0.301 0.000 2.309 267 D HA -0.023 4.586 4.640 -0.052 0.000 0.212 267 D C 1.450 177.522 176.300 -0.380 0.000 0.968 267 D CA 1.263 55.100 54.000 -0.272 0.000 0.882 267 D CB -0.097 40.534 40.800 -0.282 0.000 0.918 267 D HN 0.587 nan 8.370 nan 0.000 0.503 268 N N 0.568 118.850 118.700 -0.697 0.000 2.740 268 N HA -0.198 4.511 4.740 -0.052 0.000 0.248 268 N C -0.469 174.904 175.510 -0.229 0.000 1.062 268 N CA 0.614 53.034 53.050 -1.050 0.000 0.704 268 N CB -1.348 36.616 38.487 -0.872 0.000 0.968 268 N HN 0.391 nan 8.380 nan 0.000 0.547 269 K N -0.656 119.616 120.400 -0.214 0.000 2.237 269 K HA 0.121 4.409 4.320 -0.052 0.000 0.270 269 K C 0.248 176.989 176.600 0.235 0.000 1.015 269 K CA 0.007 56.123 56.287 -0.285 0.000 0.949 269 K CB 0.435 32.225 32.500 -1.183 0.000 0.976 269 K HN 0.186 nan 8.250 nan 0.000 0.472 270 W N 2.332 123.874 121.300 0.404 0.000 2.102 270 W HA 0.095 4.725 4.660 -0.050 0.000 0.357 270 W C 0.286 176.992 176.519 0.311 0.000 0.717 270 W CA -0.520 57.000 57.345 0.291 0.000 2.518 270 W CB 0.109 29.800 29.460 0.386 0.000 2.010 270 W HN 0.512 nan 8.180 nan 0.000 0.672 271 T N -2.374 112.423 114.554 0.404 0.000 2.828 271 T HA 0.258 4.577 4.350 -0.052 0.000 0.290 271 T C 1.070 175.888 174.700 0.196 0.000 1.019 271 T CA -0.319 61.991 62.100 0.351 0.000 1.031 271 T CB 0.881 69.951 68.868 0.337 0.000 1.001 271 T HN 0.182 nan 8.240 nan 0.000 0.531 272 M N -0.681 119.025 119.600 0.177 0.000 2.461 272 M HA -0.143 4.306 4.480 -0.052 0.000 0.203 272 M C -0.149 176.112 176.300 -0.064 0.000 0.428 272 M CA 0.660 56.006 55.300 0.077 0.000 0.509 272 M CB -3.324 29.316 32.600 0.066 0.000 1.851 272 M HN 0.902 nan 8.290 nan 0.000 0.834 273 T N 0.720 115.217 114.554 -0.096 0.000 2.829 273 T HA 0.752 5.071 4.350 -0.052 0.000 0.280 273 T C 0.633 174.984 174.700 -0.582 0.000 0.999 273 T CA -0.622 61.235 62.100 -0.405 0.000 0.983 273 T CB 2.159 70.652 68.868 -0.625 0.000 0.968 273 T HN 0.264 nan 8.240 nan 0.000 0.446 274 I N 2.885 123.142 120.570 -0.521 0.000 2.352 274 I HA 0.306 4.444 4.170 -0.052 0.000 0.290 274 I C -0.631 175.115 176.117 -0.619 0.000 1.036 274 I CA -0.436 60.606 61.300 -0.431 0.000 1.336 274 I CB 0.591 38.495 38.000 -0.160 0.000 1.407 274 I HN 0.534 nan 8.210 nan 0.000 0.497 275 W N 4.119 125.021 121.300 -0.664 0.000 2.578 275 W HA 0.649 5.281 4.660 -0.048 0.000 0.346 275 W C 0.397 176.276 176.519 -1.067 0.000 1.075 275 W CA -0.784 56.048 57.345 -0.855 0.000 1.233 275 W CB 1.744 30.655 29.460 -0.915 0.000 1.358 275 W HN 0.443 nan 8.180 nan 0.000 0.574 276 G N 2.178 110.326 108.800 -1.086 0.000 2.990 276 G HA2 0.619 4.547 3.960 -0.052 0.000 0.300 276 G HA3 0.619 4.547 3.960 -0.052 0.000 0.300 276 G C -0.976 173.419 174.900 -0.843 0.000 1.498 276 G CA -0.840 43.477 45.100 -1.305 0.000 1.074 276 G HN 0.381 nan 8.290 nan 0.000 0.542 277 R N 1.450 121.406 120.500 -0.906 0.000 2.711 277 R HA 0.328 4.636 4.340 -0.052 0.000 0.284 277 R C -0.861 175.123 176.300 -0.527 0.000 0.968 277 R CA -0.944 54.714 56.100 -0.736 0.000 0.924 277 R CB 2.223 31.971 30.300 -0.920 0.000 1.162 277 R HN 0.513 nan 8.270 nan 0.000 0.465 278 D N 2.527 122.768 120.400 -0.265 0.000 2.383 278 D HA -0.048 4.561 4.640 -0.052 0.000 0.252 278 D C 0.832 177.210 176.300 0.129 0.000 1.166 278 D CA -0.114 53.847 54.000 -0.065 0.000 0.879 278 D CB 1.273 42.025 40.800 -0.079 0.000 1.164 278 D HN 0.288 nan 8.370 nan 0.000 0.462 279 L N 4.908 126.327 121.223 0.327 0.000 2.083 279 L HA -0.151 4.158 4.340 -0.052 0.000 0.209 279 L C 1.504 178.579 176.870 0.342 0.000 1.083 279 L CA 1.761 56.872 54.840 0.450 0.000 0.752 279 L CB -0.289 41.961 42.059 0.318 0.000 0.899 279 L HN 0.412 nan 8.230 nan 0.000 0.433 280 D N -1.064 119.458 120.400 0.203 0.000 2.097 280 D HA -0.133 4.475 4.640 -0.052 0.000 0.197 280 D C 2.079 178.472 176.300 0.155 0.000 0.984 280 D CA 2.079 56.181 54.000 0.169 0.000 0.826 280 D CB -0.244 40.609 40.800 0.088 0.000 0.973 280 D HN 0.561 nan 8.370 nan 0.000 0.460 281 T N -4.021 110.483 114.554 -0.083 0.000 3.014 281 T HA 0.355 4.674 4.350 -0.052 0.000 0.250 281 T C 1.711 175.759 174.700 -1.087 0.000 1.060 281 T CA 0.837 62.704 62.100 -0.389 0.000 1.040 281 T CB 0.790 69.498 68.868 -0.266 0.000 0.971 281 T HN 0.211 nan 8.240 nan 0.000 0.497 282 G N 1.879 110.085 108.800 -0.989 0.000 2.179 282 G HA2 -0.225 3.704 3.960 -0.052 0.000 0.260 282 G HA3 -0.225 3.704 3.960 -0.052 0.000 0.260 282 G C 0.149 174.564 174.900 -0.808 0.000 0.977 282 G CA 0.220 44.425 45.100 -1.492 0.000 0.641 282 G HN 0.486 nan 8.290 nan 0.000 0.533 283 M N 1.265 120.536 119.600 -0.549 0.000 2.219 283 M HA 0.531 4.980 4.480 -0.052 0.000 0.353 283 M C 0.908 177.027 176.300 -0.301 0.000 1.304 283 M CA -0.267 54.812 55.300 -0.369 0.000 1.115 283 M CB 0.438 32.891 32.600 -0.245 0.000 1.664 283 M HN 0.627 nan 8.290 nan 0.000 0.459 284 A N 3.784 126.431 122.820 -0.289 0.000 2.409 284 A HA 0.227 4.516 4.320 -0.052 0.000 0.267 284 A C 1.056 178.681 177.584 0.067 0.000 1.127 284 A CA -0.288 51.648 52.037 -0.168 0.000 0.795 284 A CB 0.235 19.151 19.000 -0.139 0.000 1.061 284 A HN 0.844 nan 8.150 nan 0.000 0.502 285 K N 2.506 122.927 120.400 0.035 0.000 2.128 285 K HA 0.094 4.383 4.320 -0.052 0.000 0.202 285 K C 0.254 177.038 176.600 0.307 0.000 1.050 285 K CA 1.258 57.639 56.287 0.157 0.000 0.966 285 K CB 0.109 32.673 32.500 0.107 0.000 0.759 285 K HN 0.859 nan 8.250 nan 0.000 0.454 286 W N -1.477 119.891 121.300 0.112 0.000 3.137 286 W HA 0.652 5.282 4.660 -0.050 0.000 0.324 286 W C -0.964 175.555 176.519 -0.000 0.000 1.253 286 W CA -1.033 56.246 57.345 -0.108 0.000 1.183 286 W CB 0.558 29.949 29.460 -0.114 0.000 1.424 286 W HN 0.037 nan 8.180 nan 0.000 0.566 287 G N 1.430 110.276 108.800 0.076 0.000 2.734 287 G HA2 0.493 4.421 3.960 -0.052 0.000 0.293 287 G HA3 0.493 4.421 3.960 -0.052 0.000 0.293 287 G C -2.982 171.887 174.900 -0.051 0.000 1.422 287 G CA -0.730 44.230 45.100 -0.234 0.000 1.177 287 G HN 0.651 nan 8.290 nan 0.000 0.565 288 Y N 2.049 122.213 120.300 -0.227 0.000 2.326 288 Y HA 0.582 5.100 4.550 -0.053 0.000 0.331 288 Y C 0.088 175.775 175.900 -0.356 0.000 0.962 288 Y CA -0.926 56.931 58.100 -0.406 0.000 1.167 288 Y CB 1.928 40.082 38.460 -0.509 0.000 1.148 288 Y HN 0.531 nan 8.280 nan 0.000 0.463 289 Q N 6.181 125.509 119.800 -0.787 0.000 2.307 289 Q HA 0.186 4.494 4.340 -0.052 0.000 0.259 289 Q C 0.251 175.649 176.000 -1.004 0.000 0.998 289 Q CA -0.100 55.310 55.803 -0.655 0.000 0.923 289 Q CB 0.994 29.488 28.738 -0.407 0.000 1.196 289 Q HN 0.910 nan 8.270 nan 0.000 0.416 290 K N 1.487 121.460 120.400 -0.711 0.000 2.062 290 K HA 0.016 4.305 4.320 -0.052 0.000 0.205 290 K C 0.124 176.613 176.600 -0.184 0.000 1.051 290 K CA 1.003 56.991 56.287 -0.499 0.000 0.941 290 K CB 0.439 32.738 32.500 -0.334 0.000 0.719 290 K HN 0.405 nan 8.250 nan 0.000 0.440 291 T N 3.161 117.672 114.554 -0.071 0.000 3.155 291 T HA 0.266 4.585 4.350 -0.052 0.000 0.384 291 T C -2.733 171.983 174.700 0.027 0.000 1.351 291 T CA -1.576 60.590 62.100 0.109 0.000 1.198 291 T CB 1.523 70.606 68.868 0.359 0.000 1.106 291 T HN -0.147 nan 8.240 nan 0.000 0.564 292 P HA 0.056 nan 4.420 nan 0.000 0.268 292 P C 0.292 177.598 177.300 0.011 0.000 1.204 292 P CA 0.053 63.101 63.100 -0.088 0.000 0.768 292 P CB 0.115 31.738 31.700 -0.129 0.000 0.842 293 H N 1.049 120.010 119.070 -0.182 0.000 2.604 293 H HA -0.258 4.267 4.556 -0.052 0.000 0.324 293 H C -0.263 174.948 175.328 -0.195 0.000 1.068 293 H CA 0.030 55.949 56.048 -0.215 0.000 1.091 293 H CB -0.694 28.938 29.762 -0.217 0.000 1.611 293 H HN 0.498 nan 8.280 nan 0.000 0.387 294 D N 1.733 121.941 120.400 -0.319 0.000 2.525 294 D HA -0.020 4.588 4.640 -0.052 0.000 0.235 294 D C 0.857 176.708 176.300 -0.749 0.000 1.137 294 D CA 0.902 54.709 54.000 -0.322 0.000 0.868 294 D CB 0.606 41.319 40.800 -0.145 0.000 1.180 294 D HN 0.690 nan 8.370 nan 0.000 0.465 295 E N 2.486 121.955 120.200 -1.218 0.000 2.676 295 E HA 0.125 4.444 4.350 -0.052 0.000 0.222 295 E C -0.008 175.397 176.600 -1.992 0.000 0.968 295 E CA -0.271 55.164 56.400 -1.608 0.000 1.090 295 E CB 0.619 29.132 29.700 -1.978 0.000 1.066 295 E HN 0.631 nan 8.360 nan 0.000 0.496 296 W N 0.450 121.086 121.300 -1.107 0.000 2.079 296 W HA 0.169 4.797 4.660 -0.053 0.000 0.285 296 W C 0.008 175.901 176.519 -1.043 0.000 0.891 296 W CA -0.420 56.025 57.345 -1.499 0.000 1.308 296 W CB 0.602 28.880 29.460 -1.969 0.000 1.047 296 W HN 0.053 nan 8.180 nan 0.000 0.522 297 D N 1.022 121.084 120.400 -0.564 0.000 2.775 297 D HA -0.238 4.371 4.640 -0.052 0.000 0.235 297 D C -0.345 175.970 176.300 0.024 0.000 1.120 297 D CA 0.633 54.385 54.000 -0.413 0.000 0.708 297 D CB -1.840 38.415 40.800 -0.909 0.000 1.084 297 D HN 0.237 nan 8.370 nan 0.000 0.434 298 F N 0.264 120.273 119.950 0.099 0.000 2.833 298 F HA 0.431 4.926 4.527 -0.053 0.000 0.327 298 F C 1.655 177.563 175.800 0.179 0.000 1.184 298 F CA -0.587 57.499 58.000 0.144 0.000 1.328 298 F CB -0.184 38.890 39.000 0.124 0.000 1.440 298 F HN 0.217 nan 8.300 nan 0.000 0.569 299 A N 1.071 124.135 122.820 0.406 0.000 2.558 299 A HA 0.051 4.339 4.320 -0.052 0.000 0.262 299 A C 1.338 179.088 177.584 0.277 0.000 1.049 299 A CA 0.547 52.816 52.037 0.388 0.000 0.804 299 A CB -0.331 19.033 19.000 0.606 0.000 0.957 299 A HN 0.722 nan 8.150 nan 0.000 0.520 300 G N 1.904 110.832 108.800 0.213 0.000 3.471 300 G HA2 0.327 4.256 3.960 -0.052 0.000 0.254 300 G HA3 0.327 4.256 3.960 -0.052 0.000 0.254 300 G C 0.705 175.658 174.900 0.088 0.000 1.199 300 G CA 0.504 45.703 45.100 0.165 0.000 1.683 300 G HN 1.596 nan 8.290 nan 0.000 0.625 301 V N -2.690 117.189 119.914 -0.060 0.000 3.596 301 V HA 0.217 4.305 4.120 -0.052 0.000 0.289 301 V C 0.722 176.737 176.094 -0.131 0.000 1.336 301 V CA -0.988 61.154 62.300 -0.264 0.000 1.137 301 V CB -1.227 30.040 31.823 -0.926 0.000 0.966 301 V HN 0.330 nan 8.190 nan 0.000 0.428 302 N N 1.775 120.545 118.700 0.116 0.000 2.307 302 N HA 0.024 4.733 4.740 -0.052 0.000 0.230 302 N C 0.132 175.842 175.510 0.333 0.000 1.297 302 N CA -0.018 53.145 53.050 0.188 0.000 0.884 302 N CB 0.252 38.707 38.487 -0.053 0.000 1.115 302 N HN 0.578 nan 8.380 nan 0.000 0.436 303 Q N 1.174 121.161 119.800 0.312 0.000 2.310 303 Q HA -0.098 4.210 4.340 -0.052 0.000 0.315 303 Q C -0.935 175.220 176.000 0.258 0.000 1.081 303 Q CA 0.323 56.286 55.803 0.268 0.000 0.981 303 Q CB 0.462 29.246 28.738 0.077 0.000 1.184 303 Q HN 0.353 nan 8.270 nan 0.000 0.389 304 M N 4.155 123.867 119.600 0.186 0.000 2.205 304 M HA 0.342 4.791 4.480 -0.052 0.000 0.344 304 M C -1.057 175.287 176.300 0.073 0.000 1.085 304 M CA -0.670 54.690 55.300 0.099 0.000 1.001 304 M CB 1.468 34.111 32.600 0.072 0.000 1.626 304 M HN 0.336 nan 8.290 nan 0.000 0.442 305 V N 5.477 125.394 119.914 0.005 0.000 2.409 305 V HA 0.495 4.584 4.120 -0.052 0.000 0.291 305 V C -0.072 175.933 176.094 -0.148 0.000 1.020 305 V CA -0.698 61.585 62.300 -0.028 0.000 0.848 305 V CB 1.782 33.578 31.823 -0.044 0.000 0.990 305 V HN 0.697 nan 8.190 nan 0.000 0.430 306 L N 5.525 126.649 121.223 -0.165 0.000 2.289 306 L HA 0.797 5.105 4.340 -0.052 0.000 0.285 306 L C 0.393 177.049 176.870 -0.357 0.000 1.049 306 L CA -0.077 54.537 54.840 -0.377 0.000 0.804 306 L CB 1.678 43.348 42.059 -0.648 0.000 1.195 306 L HN 0.837 nan 8.230 nan 0.000 0.428 307 T N -1.971 112.368 114.554 -0.359 0.000 2.864 307 T HA 0.485 4.804 4.350 -0.052 0.000 0.299 307 T C -1.238 173.365 174.700 -0.161 0.000 1.166 307 T CA -0.999 60.943 62.100 -0.263 0.000 1.007 307 T CB 2.519 71.078 68.868 -0.514 0.000 1.219 307 T HN 0.362 nan 8.240 nan 0.000 0.506 308 D N 1.905 122.290 120.400 -0.025 0.000 2.471 308 D HA 0.433 5.042 4.640 -0.052 0.000 0.245 308 D C -0.491 175.829 176.300 0.032 0.000 1.116 308 D CA -0.286 53.717 54.000 0.005 0.000 0.853 308 D CB 1.867 42.710 40.800 0.071 0.000 1.123 308 D HN 0.575 nan 8.370 nan 0.000 0.540 309 Q N 1.281 121.081 119.800 0.000 0.000 2.456 309 Q HA 0.451 4.759 4.340 -0.052 0.000 0.284 309 Q C -2.728 173.272 176.000 -0.000 0.000 1.061 309 Q CA -2.011 53.804 55.803 0.021 0.000 0.799 309 Q CB 3.472 32.224 28.738 0.024 0.000 1.445 309 Q HN 0.166 nan 8.270 nan 0.000 0.411 310 P HA 0.133 nan 4.420 nan 0.000 0.282 310 P C -0.835 176.456 177.300 -0.015 0.000 1.262 310 P CA -0.162 62.936 63.100 -0.003 0.000 0.773 310 P CB 0.918 32.621 31.700 0.005 0.000 0.879 311 V N 5.018 124.916 119.914 -0.026 0.000 2.357 311 V HA 0.225 4.314 4.120 -0.052 0.000 0.284 311 V C 0.965 177.040 176.094 -0.032 0.000 1.018 311 V CA -0.418 61.860 62.300 -0.035 0.000 0.841 311 V CB 0.443 32.235 31.823 -0.052 0.000 0.991 311 V HN 0.645 nan 8.190 nan 0.000 0.437 312 N N 3.995 122.678 118.700 -0.028 0.000 2.857 312 N HA -0.238 4.470 4.740 -0.052 0.000 0.242 312 N C 1.084 176.583 175.510 -0.019 0.000 0.983 312 N CA 1.874 54.908 53.050 -0.025 0.000 0.934 312 N CB -1.016 37.452 38.487 -0.031 0.000 1.115 312 N HN 1.361 nan 8.380 nan 0.000 0.593 313 G N -0.470 108.320 108.800 -0.016 0.000 2.480 313 G HA2 -0.212 3.716 3.960 -0.052 0.000 0.193 313 G HA3 -0.212 3.716 3.960 -0.052 0.000 0.193 313 G C -0.254 174.640 174.900 -0.010 0.000 1.004 313 G CA 0.270 45.364 45.100 -0.011 0.000 0.696 313 G HN 0.636 nan 8.290 nan 0.000 0.478 314 K N 0.302 120.693 120.400 -0.016 0.000 2.182 314 K HA 0.816 5.104 4.320 -0.052 0.000 0.262 314 K C 0.054 176.645 176.600 -0.015 0.000 0.957 314 K CA -1.132 55.146 56.287 -0.015 0.000 0.842 314 K CB 2.078 34.566 32.500 -0.021 0.000 1.099 314 K HN 0.035 nan 8.250 nan 0.000 0.438 315 M N 2.546 122.141 119.600 -0.007 0.000 2.252 315 M HA 0.058 4.507 4.480 -0.052 0.000 0.348 315 M C -1.116 175.174 176.300 -0.017 0.000 1.334 315 M CA 1.192 56.490 55.300 -0.004 0.000 1.071 315 M CB 0.263 32.868 32.600 0.009 0.000 1.763 315 M HN 0.803 nan 8.290 nan 0.000 0.452 316 T N 7.391 121.929 114.554 -0.028 0.000 2.916 316 T HA 0.568 4.887 4.350 -0.052 0.000 0.298 316 T C -2.793 171.870 174.700 -0.061 0.000 1.031 316 T CA -0.983 61.088 62.100 -0.048 0.000 0.993 316 T CB 1.818 70.647 68.868 -0.066 0.000 1.045 316 T HN 0.491 nan 8.240 nan 0.000 0.454 317 P HA 0.367 nan 4.420 nan 0.000 0.280 317 P C -0.889 176.325 177.300 -0.143 0.000 1.300 317 P CA -0.310 62.733 63.100 -0.094 0.000 0.785 317 P CB 0.425 32.087 31.700 -0.063 0.000 0.874 318 L N 3.839 124.955 121.223 -0.179 0.000 2.332 318 L HA 0.652 4.960 4.340 -0.052 0.000 0.269 318 L C 0.362 177.071 176.870 -0.268 0.000 1.016 318 L CA -1.256 53.461 54.840 -0.205 0.000 0.809 318 L CB 1.701 43.653 42.059 -0.179 0.000 1.280 318 L HN 0.263 nan 8.230 nan 0.000 0.447 319 L N 0.362 121.440 121.223 -0.242 0.000 2.439 319 L HA 0.567 4.875 4.340 -0.052 0.000 0.270 319 L C -1.037 175.742 176.870 -0.152 0.000 0.972 319 L CA 0.132 54.821 54.840 -0.250 0.000 0.836 319 L CB 1.921 43.817 42.059 -0.273 0.000 1.255 319 L HN 0.588 nan 8.230 nan 0.000 0.404 320 S N 3.227 118.851 115.700 -0.126 0.000 2.568 320 S HA 0.666 5.104 4.470 -0.052 0.000 0.302 320 S C -1.463 173.162 174.600 0.040 0.000 1.082 320 S CA -0.495 57.667 58.200 -0.064 0.000 1.009 320 S CB 1.405 64.531 63.200 -0.123 0.000 1.069 320 S HN 0.767 nan 8.310 nan 0.000 0.500 321 H N 1.121 120.146 119.070 -0.075 0.000 3.129 321 H HA 0.361 4.886 4.556 -0.052 0.000 0.342 321 H C -1.963 173.323 175.328 -0.070 0.000 1.092 321 H CA -0.513 55.494 56.048 -0.068 0.000 1.310 321 H CB 0.763 30.510 29.762 -0.024 0.000 1.932 321 H HN 0.527 nan 8.280 nan 0.000 0.507 322 I N 4.499 124.736 120.570 -0.555 0.000 2.359 322 I HA 0.071 4.210 4.170 -0.052 0.000 0.284 322 I C -0.011 175.688 176.117 -0.697 0.000 1.018 322 I CA -0.437 60.536 61.300 -0.545 0.000 1.173 322 I CB 1.239 38.921 38.000 -0.529 0.000 1.326 322 I HN 0.528 nan 8.210 nan 0.000 0.462 323 D N 4.335 124.465 120.400 -0.449 0.000 2.354 323 D HA 0.186 4.794 4.640 -0.052 0.000 0.247 323 D C 1.383 177.585 176.300 -0.163 0.000 1.138 323 D CA -0.279 53.547 54.000 -0.290 0.000 0.958 323 D CB 1.203 42.026 40.800 0.038 0.000 1.144 323 D HN 0.279 nan 8.370 nan 0.000 0.458 324 R N 1.012 121.466 120.500 -0.077 0.000 2.127 324 R HA -0.143 4.166 4.340 -0.052 0.000 0.238 324 R C 1.296 177.262 176.300 -0.556 0.000 1.134 324 R CA 1.110 57.164 56.100 -0.077 0.000 0.975 324 R CB -0.820 29.582 30.300 0.169 0.000 0.865 324 R HN 0.595 nan 8.270 nan 0.000 0.447 325 N N -0.035 118.212 118.700 -0.754 0.000 2.609 325 N HA -0.064 4.644 4.740 -0.052 0.000 0.190 325 N C 1.006 175.964 175.510 -0.920 0.000 1.157 325 N CA 1.175 53.376 53.050 -1.416 0.000 0.918 325 N CB -0.146 37.944 38.487 -0.661 0.000 0.978 325 N HN 0.296 nan 8.380 nan 0.000 0.448 326 G N -0.946 107.536 108.800 -0.531 0.000 2.157 326 G HA2 -0.199 3.730 3.960 -0.052 0.000 0.248 326 G HA3 -0.199 3.730 3.960 -0.052 0.000 0.248 326 G C -0.419 174.337 174.900 -0.241 0.000 0.979 326 G CA 0.201 45.101 45.100 -0.333 0.000 0.650 326 G HN 0.300 nan 8.290 nan 0.000 0.529 327 I N 0.840 121.256 120.570 -0.258 0.000 2.412 327 I HA 0.497 4.636 4.170 -0.052 0.000 0.296 327 I C 0.492 176.326 176.117 -0.471 0.000 0.987 327 I CA -1.272 59.797 61.300 -0.385 0.000 1.180 327 I CB 1.554 39.243 38.000 -0.518 0.000 1.340 327 I HN 0.164 nan 8.210 nan 0.000 0.455 328 L N 7.396 128.309 121.223 -0.518 0.000 2.257 328 L HA 0.393 4.702 4.340 -0.052 0.000 0.290 328 L C -1.348 175.253 176.870 -0.449 0.000 1.044 328 L CA -0.341 54.223 54.840 -0.460 0.000 0.810 328 L CB 0.400 42.115 42.059 -0.574 0.000 1.193 328 L HN 0.381 nan 8.230 nan 0.000 0.425 329 Y N 2.863 123.069 120.300 -0.156 0.000 2.360 329 Y HA 0.509 5.028 4.550 -0.052 0.000 0.337 329 Y C 0.248 176.074 175.900 -0.122 0.000 1.039 329 Y CA -0.608 57.429 58.100 -0.106 0.000 1.109 329 Y CB 2.231 40.685 38.460 -0.010 0.000 1.201 329 Y HN 0.417 nan 8.280 nan 0.000 0.458 330 T N 4.978 119.532 114.554 -0.000 0.000 2.881 330 T HA 0.662 4.980 4.350 -0.052 0.000 0.291 330 T C -1.148 173.483 174.700 -0.115 0.000 0.990 330 T CA -0.548 61.507 62.100 -0.075 0.000 0.976 330 T CB 0.656 69.459 68.868 -0.109 0.000 0.970 330 T HN 0.237 nan 8.240 nan 0.000 0.438 331 L N 2.629 123.758 121.223 -0.156 0.000 2.327 331 L HA 0.570 4.878 4.340 -0.052 0.000 0.258 331 L C 0.256 176.967 176.870 -0.265 0.000 1.024 331 L CA -0.970 53.723 54.840 -0.245 0.000 0.825 331 L CB 1.313 43.169 42.059 -0.339 0.000 1.386 331 L HN 0.473 nan 8.230 nan 0.000 0.417 332 N N 1.364 119.875 118.700 -0.314 0.000 2.431 332 N HA 0.042 4.751 4.740 -0.052 0.000 0.265 332 N C 0.850 176.158 175.510 -0.337 0.000 1.184 332 N CA -0.096 52.788 53.050 -0.277 0.000 0.943 332 N CB 0.927 39.256 38.487 -0.264 0.000 1.080 332 N HN 0.694 nan 8.380 nan 0.000 0.477 333 R N 2.508 122.893 120.500 -0.192 0.000 2.339 333 R HA -0.004 4.304 4.340 -0.052 0.000 0.199 333 R C 1.165 177.619 176.300 0.258 0.000 1.018 333 R CA 0.877 56.979 56.100 0.003 0.000 1.036 333 R CB 0.093 30.264 30.300 -0.215 0.000 0.899 333 R HN 0.602 nan 8.270 nan 0.000 0.473 334 E N 1.782 121.997 120.200 0.024 0.000 2.075 334 E HA -0.082 4.237 4.350 -0.052 0.000 0.190 334 E C 1.047 177.636 176.600 -0.018 0.000 0.969 334 E CA 1.161 57.611 56.400 0.083 0.000 0.815 334 E CB 0.202 29.905 29.700 0.005 0.000 0.776 334 E HN 0.741 nan 8.360 nan 0.000 0.457 335 N N -2.187 116.328 118.700 -0.308 0.000 2.181 335 N HA 0.141 4.849 4.740 -0.052 0.000 0.207 335 N C 1.041 176.024 175.510 -0.877 0.000 1.182 335 N CA 0.423 53.222 53.050 -0.419 0.000 0.893 335 N CB 1.579 39.915 38.487 -0.252 0.000 1.032 335 N HN 0.181 nan 8.380 nan 0.000 0.513 336 G N 1.102 109.060 108.800 -1.403 0.000 2.176 336 G HA2 -0.264 3.665 3.960 -0.052 0.000 0.253 336 G HA3 -0.264 3.665 3.960 -0.052 0.000 0.253 336 G C -0.483 174.020 174.900 -0.662 0.000 0.979 336 G CA -0.339 43.810 45.100 -1.585 0.000 0.641 336 G HN 0.355 nan 8.290 nan 0.000 0.530 337 N N 0.190 118.596 118.700 -0.489 0.000 2.357 337 N HA 0.261 4.970 4.740 -0.052 0.000 0.257 337 N C 0.238 175.593 175.510 -0.258 0.000 1.250 337 N CA -0.011 52.865 53.050 -0.290 0.000 0.862 337 N CB 0.839 39.183 38.487 -0.238 0.000 1.066 337 N HN 0.370 nan 8.380 nan 0.000 0.468 338 L N 3.827 124.951 121.223 -0.165 0.000 2.313 338 L HA 0.266 4.574 4.340 -0.052 0.000 0.282 338 L C 0.773 177.556 176.870 -0.145 0.000 1.092 338 L CA 0.415 55.129 54.840 -0.209 0.000 0.831 338 L CB 0.254 42.189 42.059 -0.206 0.000 1.159 338 L HN 0.605 nan 8.230 nan 0.000 0.442 339 I N 4.046 124.528 120.570 -0.148 0.000 3.194 339 I HA 0.165 4.304 4.170 -0.052 0.000 0.271 339 I C -0.232 175.823 176.117 -0.104 0.000 1.150 339 I CA 0.240 61.469 61.300 -0.117 0.000 1.440 339 I CB 0.455 38.383 38.000 -0.121 0.000 1.276 339 I HN 0.272 nan 8.210 nan 0.000 0.457 340 V N 0.946 120.792 119.914 -0.112 0.000 2.789 340 V HA 0.758 4.847 4.120 -0.052 0.000 0.311 340 V C -0.756 175.243 176.094 -0.159 0.000 1.073 340 V CA -0.628 61.597 62.300 -0.124 0.000 0.921 340 V CB 1.825 33.570 31.823 -0.128 0.000 1.009 340 V HN 0.227 nan 8.190 nan 0.000 0.426 341 A N 3.171 125.869 122.820 -0.204 0.000 3.158 341 A HA 0.681 4.970 4.320 -0.052 0.000 0.302 341 A C -0.652 176.755 177.584 -0.295 0.000 1.162 341 A CA -0.510 51.320 52.037 -0.345 0.000 0.824 341 A CB 0.429 19.286 19.000 -0.238 0.000 1.322 341 A HN 0.608 nan 8.150 nan 0.000 0.510 342 E N 1.079 121.094 120.200 -0.308 0.000 2.244 342 E HA 0.359 4.678 4.350 -0.052 0.000 0.266 342 E C -0.652 175.805 176.600 -0.237 0.000 0.914 342 E CA -0.649 55.620 56.400 -0.218 0.000 0.794 342 E CB 1.790 31.392 29.700 -0.164 0.000 1.210 342 E HN 0.543 nan 8.360 nan 0.000 0.414 343 K N 0.788 121.102 120.400 -0.144 0.000 2.350 343 K HA 0.065 4.354 4.320 -0.052 0.000 0.279 343 K C 1.348 177.910 176.600 -0.063 0.000 1.027 343 K CA -0.122 56.101 56.287 -0.107 0.000 0.969 343 K CB 0.791 33.262 32.500 -0.048 0.000 0.954 343 K HN 0.295 nan 8.250 nan 0.000 0.474 344 V N -1.568 118.321 119.914 -0.040 0.000 3.041 344 V HA -0.008 4.080 4.120 -0.052 0.000 0.260 344 V C 0.504 176.725 176.094 0.213 0.000 1.105 344 V CA 0.946 63.283 62.300 0.062 0.000 1.125 344 V CB -0.308 31.541 31.823 0.043 0.000 0.730 344 V HN 0.776 nan 8.190 nan 0.000 0.479 345 D N -0.001 120.514 120.400 0.192 0.000 2.927 345 D HA 0.266 4.875 4.640 -0.052 0.000 0.219 345 D C -2.462 173.952 176.300 0.191 0.000 1.248 345 D CA -1.069 53.044 54.000 0.188 0.000 0.861 345 D CB 2.672 43.586 40.800 0.191 0.000 1.677 345 D HN -0.024 nan 8.370 nan 0.000 0.511 346 P HA -0.058 nan 4.420 nan 0.000 0.228 346 P C 1.002 178.365 177.300 0.105 0.000 1.151 346 P CA 0.464 63.623 63.100 0.099 0.000 0.770 346 P CB 0.195 31.943 31.700 0.081 0.000 0.786 347 A N 0.153 123.100 122.820 0.212 0.000 2.067 347 A HA 0.006 4.295 4.320 -0.052 0.000 0.219 347 A C 1.245 178.837 177.584 0.013 0.000 1.158 347 A CA 0.355 52.504 52.037 0.186 0.000 0.661 347 A CB -1.131 18.093 19.000 0.373 0.000 0.801 347 A HN 0.081 nan 8.150 nan 0.000 0.452 348 V N 2.358 122.258 119.914 -0.023 0.000 2.539 348 V HA -0.049 4.040 4.120 -0.052 0.000 0.300 348 V C 0.958 176.844 176.094 -0.346 0.000 1.019 348 V CA 1.113 63.212 62.300 -0.334 0.000 1.160 348 V CB -0.230 31.399 31.823 -0.322 0.000 0.901 348 V HN 0.866 nan 8.190 nan 0.000 0.481 349 N N 3.318 121.705 118.700 -0.522 0.000 2.145 349 N HA -0.034 4.674 4.740 -0.052 0.000 0.219 349 N C 0.949 176.165 175.510 -0.490 0.000 1.266 349 N CA 0.517 53.225 53.050 -0.570 0.000 0.902 349 N CB 0.116 37.970 38.487 -1.054 0.000 1.078 349 N HN 0.443 nan 8.380 nan 0.000 0.513 350 V N -2.417 117.114 119.914 -0.638 0.000 2.594 350 V HA 0.221 4.309 4.120 -0.052 0.000 0.253 350 V C 0.298 176.190 176.094 -0.336 0.000 1.069 350 V CA 0.779 62.672 62.300 -0.678 0.000 1.082 350 V CB -1.067 29.821 31.823 -1.558 0.000 0.680 350 V HN 0.103 nan 8.190 nan 0.000 0.469 351 F N -0.908 118.929 119.950 -0.188 0.000 2.563 351 F HA 0.604 5.099 4.527 -0.053 0.000 0.316 351 F C 1.139 176.899 175.800 -0.066 0.000 1.076 351 F CA -1.376 56.570 58.000 -0.090 0.000 0.921 351 F CB 1.906 40.840 39.000 -0.110 0.000 1.209 351 F HN -0.349 nan 8.300 nan 0.000 0.462 352 K N 1.346 121.857 120.400 0.185 0.000 2.103 352 K HA 0.010 4.298 4.320 -0.052 0.000 0.204 352 K C 0.112 176.753 176.600 0.069 0.000 1.052 352 K CA 1.134 57.480 56.287 0.097 0.000 0.945 352 K CB 0.035 32.585 32.500 0.083 0.000 0.722 352 K HN 0.765 nan 8.250 nan 0.000 0.443 353 K N -2.072 118.375 120.400 0.077 0.000 3.073 353 K HA 0.199 4.487 4.320 -0.052 0.000 0.300 353 K C -1.358 175.234 176.600 -0.014 0.000 1.082 353 K CA -0.731 55.573 56.287 0.028 0.000 0.803 353 K CB 0.832 33.333 32.500 0.003 0.000 1.488 353 K HN -0.253 nan 8.250 nan 0.000 0.372 354 V N 1.570 121.457 119.914 -0.045 0.000 2.357 354 V HA 0.192 4.280 4.120 -0.052 0.000 0.284 354 V C -0.777 175.298 176.094 -0.032 0.000 1.018 354 V CA -0.455 61.806 62.300 -0.064 0.000 0.841 354 V CB 1.231 33.020 31.823 -0.057 0.000 0.991 354 V HN 0.710 nan 8.190 nan 0.000 0.437 355 D N 4.029 124.418 120.400 -0.018 0.000 2.339 355 D HA 0.200 4.809 4.640 -0.052 0.000 0.256 355 D C 1.039 177.354 176.300 0.026 0.000 1.214 355 D CA 0.038 54.038 54.000 -0.001 0.000 0.877 355 D CB 1.375 42.176 40.800 0.001 0.000 1.111 355 D HN 0.443 nan 8.370 nan 0.000 0.478 356 L N 3.398 124.627 121.223 0.009 0.000 2.275 356 L HA -0.132 4.177 4.340 -0.052 0.000 0.215 356 L C 2.127 179.022 176.870 0.041 0.000 1.119 356 L CA 0.848 55.699 54.840 0.018 0.000 0.790 356 L CB -0.091 41.957 42.059 -0.019 0.000 0.919 356 L HN 0.321 nan 8.230 nan 0.000 0.443 357 K N -0.172 120.237 120.400 0.016 0.000 2.021 357 K HA -0.081 4.207 4.320 -0.052 0.000 0.205 357 K C 2.149 178.756 176.600 0.012 0.000 1.047 357 K CA 1.813 58.089 56.287 -0.018 0.000 0.943 357 K CB -0.345 32.132 32.500 -0.038 0.000 0.725 357 K HN 0.330 nan 8.250 nan 0.000 0.439 358 T N -2.342 112.249 114.554 0.062 0.000 3.043 358 T HA 0.100 4.419 4.350 -0.052 0.000 0.263 358 T C 1.566 176.433 174.700 0.278 0.000 1.094 358 T CA 0.683 62.860 62.100 0.128 0.000 1.127 358 T CB 0.015 68.922 68.868 0.065 0.000 0.905 358 T HN 0.405 nan 8.240 nan 0.000 0.490 359 G N 1.564 110.512 108.800 0.247 0.000 2.162 359 G HA2 -0.240 3.689 3.960 -0.052 0.000 0.260 359 G HA3 -0.240 3.689 3.960 -0.052 0.000 0.260 359 G C 0.253 175.280 174.900 0.210 0.000 0.976 359 G CA 0.662 45.947 45.100 0.308 0.000 0.655 359 G HN 1.236 nan 8.290 nan 0.000 0.533 360 T N -2.116 112.486 114.554 0.080 0.000 2.924 360 T HA 0.725 5.044 4.350 -0.052 0.000 0.291 360 T C -3.140 171.489 174.700 -0.118 0.000 1.045 360 T CA -2.028 60.046 62.100 -0.043 0.000 1.015 360 T CB 3.256 72.084 68.868 -0.065 0.000 1.103 360 T HN -0.008 nan 8.240 nan 0.000 0.496 361 P HA 0.332 nan 4.420 nan 0.000 0.276 361 P C -0.712 176.412 177.300 -0.293 0.000 1.230 361 P CA -0.570 62.219 63.100 -0.517 0.000 0.776 361 P CB 0.575 31.410 31.700 -1.442 0.000 0.888 362 V N 5.359 125.183 119.914 -0.150 0.000 2.356 362 V HA 0.144 4.233 4.120 -0.052 0.000 0.258 362 V C 0.904 177.044 176.094 0.076 0.000 1.065 362 V CA -0.190 62.097 62.300 -0.021 0.000 0.935 362 V CB -0.644 31.186 31.823 0.011 0.000 1.061 362 V HN 0.472 nan 8.190 nan 0.000 0.484 363 R N 2.960 123.530 120.500 0.118 0.000 2.543 363 R HA 0.228 4.536 4.340 -0.052 0.000 0.277 363 R C -0.130 176.310 176.300 0.233 0.000 1.074 363 R CA -0.352 55.917 56.100 0.282 0.000 1.076 363 R CB 0.598 31.072 30.300 0.289 0.000 0.993 363 R HN 0.557 nan 8.270 nan 0.000 0.459 364 D N 3.283 123.854 120.400 0.285 0.000 2.412 364 D HA 0.173 4.782 4.640 -0.052 0.000 0.224 364 D C -1.783 174.654 176.300 0.228 0.000 1.093 364 D CA -2.549 51.596 54.000 0.242 0.000 0.850 364 D CB 1.683 42.674 40.800 0.319 0.000 1.046 364 D HN 0.178 nan 8.370 nan 0.000 0.507 365 P HA -0.142 nan 4.420 nan 0.000 0.218 365 P C 1.025 178.325 177.300 -0.001 0.000 1.146 365 P CA 0.807 63.948 63.100 0.068 0.000 0.813 365 P CB 0.352 32.063 31.700 0.019 0.000 0.778 366 E N -1.378 118.773 120.200 -0.082 0.000 2.265 366 E HA -0.129 4.189 4.350 -0.052 0.000 0.196 366 E C 0.348 176.603 176.600 -0.575 0.000 0.996 366 E CA 0.768 56.944 56.400 -0.373 0.000 0.832 366 E CB -0.203 29.152 29.700 -0.575 0.000 0.756 366 E HN 0.280 nan 8.360 nan 0.000 0.491 367 F N -0.289 119.743 119.950 0.137 0.000 2.791 367 F HA 0.401 4.896 4.527 -0.052 0.000 0.308 367 F C 0.370 176.356 175.800 0.310 0.000 1.138 367 F CA -0.625 57.475 58.000 0.166 0.000 1.294 367 F CB 0.688 39.724 39.000 0.059 0.000 0.975 367 F HN -0.048 nan 8.300 nan 0.000 0.512 368 A N 0.374 123.402 122.820 0.346 0.000 2.257 368 A HA 0.718 5.007 4.320 -0.052 0.000 0.289 368 A C 0.445 178.070 177.584 0.069 0.000 1.095 368 A CA -0.091 52.107 52.037 0.268 0.000 0.836 368 A CB 0.282 19.361 19.000 0.131 0.000 1.111 368 A HN 0.229 nan 8.150 nan 0.000 0.497 369 T N -1.436 112.966 114.554 -0.254 0.000 2.932 369 T HA 0.835 5.153 4.350 -0.052 0.000 0.289 369 T C -0.554 174.096 174.700 -0.083 0.000 1.039 369 T CA -0.818 61.150 62.100 -0.220 0.000 1.024 369 T CB 1.353 69.769 68.868 -0.754 0.000 1.090 369 T HN 1.250 nan 8.240 nan 0.000 0.496 370 R N 0.903 121.461 120.500 0.096 0.000 2.825 370 R HA 0.350 4.658 4.340 -0.052 0.000 0.274 370 R C -0.979 175.421 176.300 0.167 0.000 1.026 370 R CA -1.134 55.025 56.100 0.097 0.000 0.867 370 R CB 0.584 30.916 30.300 0.054 0.000 1.268 370 R HN 0.475 nan 8.270 nan 0.000 0.491 371 M N 2.020 121.696 119.600 0.126 0.000 2.252 371 M HA 0.037 4.486 4.480 -0.052 0.000 0.329 371 M C -0.076 176.312 176.300 0.147 0.000 1.101 371 M CA 1.300 56.679 55.300 0.132 0.000 1.117 371 M CB -0.511 32.148 32.600 0.099 0.000 1.563 371 M HN 0.822 nan 8.290 nan 0.000 0.445 372 D N 0.892 121.380 120.400 0.147 0.000 2.837 372 D HA -0.230 4.378 4.640 -0.052 0.000 0.230 372 D C -0.323 176.093 176.300 0.194 0.000 1.152 372 D CA 1.157 55.240 54.000 0.139 0.000 0.736 372 D CB -1.543 39.321 40.800 0.105 0.000 1.084 372 D HN 0.797 nan 8.370 nan 0.000 0.429 373 H N -0.197 118.928 119.070 0.092 0.000 3.038 373 H HA 0.458 4.982 4.556 -0.053 0.000 0.362 373 H C -1.246 174.158 175.328 0.126 0.000 1.167 373 H CA -0.821 55.279 56.048 0.088 0.000 1.197 373 H CB 1.415 31.217 29.762 0.067 0.000 1.840 373 H HN -0.066 nan 8.280 nan 0.000 0.540 374 K N 3.709 123.776 120.400 -0.555 0.000 2.316 374 K HA 0.486 4.775 4.320 -0.052 0.000 0.267 374 K C -0.310 175.965 176.600 -0.541 0.000 1.025 374 K CA -0.678 55.408 56.287 -0.335 0.000 0.896 374 K CB 0.661 33.099 32.500 -0.104 0.000 1.124 374 K HN 0.797 nan 8.250 nan 0.000 0.451 375 G N 2.268 110.940 108.800 -0.214 0.000 2.432 375 G HA2 0.278 4.206 3.960 -0.052 0.000 0.257 375 G HA3 0.278 4.206 3.960 -0.052 0.000 0.257 375 G C -0.360 174.625 174.900 0.141 0.000 1.238 375 G CA -0.284 44.825 45.100 0.016 0.000 0.838 375 G HN 0.645 nan 8.290 nan 0.000 0.547 376 T N -0.686 113.976 114.554 0.180 0.000 2.907 376 T HA 0.425 4.744 4.350 -0.052 0.000 0.292 376 T C 0.215 175.125 174.700 0.349 0.000 1.043 376 T CA -0.912 61.334 62.100 0.243 0.000 1.003 376 T CB 1.637 70.606 68.868 0.167 0.000 1.084 376 T HN 0.575 nan 8.240 nan 0.000 0.483 377 N N 0.448 119.387 118.700 0.398 0.000 2.727 377 N HA -0.133 4.576 4.740 -0.052 0.000 0.249 377 N C -0.602 175.100 175.510 0.319 0.000 1.048 377 N CA 0.445 53.735 53.050 0.400 0.000 0.714 377 N CB -1.251 37.443 38.487 0.345 0.000 0.959 377 N HN 0.758 nan 8.380 nan 0.000 0.544 378 I N 0.673 121.405 120.570 0.271 0.000 2.371 378 I HA 0.139 4.277 4.170 -0.052 0.000 0.290 378 I C 0.561 176.631 176.117 -0.078 0.000 1.028 378 I CA -0.223 61.153 61.300 0.126 0.000 1.345 378 I CB 0.961 39.082 38.000 0.202 0.000 1.407 378 I HN 0.072 nan 8.210 nan 0.000 0.501 379 c N 7.324 125.749 118.600 -0.291 0.000 2.441 379 c HA 0.498 5.037 4.570 -0.052 0.000 0.318 379 c C -2.280 171.395 174.090 -0.691 0.000 1.222 379 c CA -1.373 54.719 56.329 -0.395 0.000 1.474 379 c CB 1.711 44.049 42.510 -0.288 0.000 2.125 379 c HN 0.457 nan 8.230 nan 0.000 0.479 380 P HA 0.287 nan 4.420 nan 0.000 0.277 380 P C -0.179 177.065 177.300 -0.093 0.000 1.271 380 P CA -0.140 62.514 63.100 -0.743 0.000 0.795 380 P CB 0.588 31.660 31.700 -1.047 0.000 1.101 381 S N -0.380 115.357 115.700 0.062 0.000 2.661 381 S HA 0.403 4.841 4.470 -0.052 0.000 0.265 381 S C 1.407 176.199 174.600 0.320 0.000 1.225 381 S CA 0.114 58.407 58.200 0.155 0.000 0.986 381 S CB -0.139 63.109 63.200 0.079 0.000 1.008 381 S HN 0.438 nan 8.310 nan 0.000 0.565 382 A N 0.269 123.289 122.820 0.332 0.000 2.070 382 A HA -0.011 4.278 4.320 -0.052 0.000 0.220 382 A C 2.135 180.006 177.584 0.480 0.000 1.159 382 A CA 1.343 53.625 52.037 0.408 0.000 0.656 382 A CB -1.005 18.281 19.000 0.476 0.000 0.800 382 A HN 0.826 nan 8.150 nan 0.000 0.453 383 M N -0.828 118.915 119.600 0.237 0.000 2.557 383 M HA 0.143 4.591 4.480 -0.052 0.000 0.259 383 M C 1.210 177.749 176.300 0.398 0.000 1.086 383 M CA 0.708 56.158 55.300 0.248 0.000 1.096 383 M CB -0.555 32.075 32.600 0.050 0.000 1.424 383 M HN 0.589 nan 8.290 nan 0.000 0.488 384 G N 0.251 109.260 108.800 0.347 0.000 2.860 384 G HA2 -0.255 3.673 3.960 -0.052 0.000 0.553 384 G HA3 -0.255 3.673 3.960 -0.052 0.000 0.553 384 G C -0.329 174.777 174.900 0.344 0.000 1.439 384 G CA -0.783 44.457 45.100 0.233 0.000 0.879 384 G HN 0.252 nan 8.290 nan 0.000 0.545 385 F N 1.216 121.151 119.950 -0.025 0.000 2.797 385 F HA 0.304 4.800 4.527 -0.053 0.000 0.302 385 F C 1.335 177.171 175.800 0.061 0.000 1.130 385 F CA 0.769 58.776 58.000 0.012 0.000 1.387 385 F CB -0.113 38.862 39.000 -0.042 0.000 1.107 385 F HN 0.640 nan 8.300 nan 0.000 0.577 386 H N -0.345 118.801 119.070 0.127 0.000 3.129 386 H HA 0.232 4.757 4.556 -0.052 0.000 0.342 386 H C -1.037 174.274 175.328 -0.027 0.000 1.092 386 H CA -0.295 55.763 56.048 0.017 0.000 1.310 386 H CB 1.557 31.300 29.762 -0.032 0.000 1.932 386 H HN -0.033 nan 8.280 nan 0.000 0.507 387 N N 1.090 119.727 118.700 -0.104 0.000 3.384 387 N HA -0.038 4.671 4.740 -0.052 0.000 0.352 387 N C 0.854 176.368 175.510 0.007 0.000 1.466 387 N CA 0.082 53.059 53.050 -0.121 0.000 0.629 387 N CB 0.893 38.928 38.487 -0.753 0.000 1.810 387 N HN 0.668 nan 8.380 nan 0.000 0.575 388 Q N 0.051 119.822 119.800 -0.049 0.000 2.561 388 Q HA 0.171 4.480 4.340 -0.052 0.000 0.217 388 Q C 0.637 176.843 176.000 0.343 0.000 0.980 388 Q CA 0.491 56.452 55.803 0.263 0.000 0.927 388 Q CB -0.908 28.093 28.738 0.437 0.000 0.980 388 Q HN 0.462 nan 8.270 nan 0.000 0.525 389 G N 0.134 108.963 108.800 0.047 0.000 2.491 389 G HA2 0.353 4.282 3.960 -0.052 0.000 0.238 389 G HA3 0.353 4.282 3.960 -0.052 0.000 0.238 389 G C -0.894 174.055 174.900 0.082 0.000 1.277 389 G CA -0.551 44.584 45.100 0.059 0.000 0.851 389 G HN 0.169 nan 8.290 nan 0.000 0.573 390 V N 3.630 123.477 119.914 -0.110 0.000 2.347 390 V HA 0.208 4.297 4.120 -0.052 0.000 0.280 390 V C -0.352 175.674 176.094 -0.113 0.000 1.021 390 V CA -0.760 61.340 62.300 -0.333 0.000 0.847 390 V CB 1.131 32.469 31.823 -0.807 0.000 0.990 390 V HN 0.697 nan 8.190 nan 0.000 0.444 391 D N 2.535 122.968 120.400 0.054 0.000 2.432 391 D HA 0.566 5.174 4.640 -0.052 0.000 0.258 391 D C 0.202 176.686 176.300 0.307 0.000 1.146 391 D CA -0.100 54.023 54.000 0.206 0.000 1.015 391 D CB 1.799 42.737 40.800 0.231 0.000 1.107 391 D HN 0.618 nan 8.370 nan 0.000 0.529 392 S N -0.723 115.227 115.700 0.416 0.000 2.600 392 S HA 0.586 5.024 4.470 -0.052 0.000 0.300 392 S C -1.183 173.690 174.600 0.455 0.000 1.087 392 S CA -0.869 57.637 58.200 0.511 0.000 0.965 392 S CB 1.727 65.302 63.200 0.626 0.000 1.089 392 S HN 0.475 nan 8.310 nan 0.000 0.496 393 Y N 1.106 121.566 120.300 0.267 0.000 2.391 393 Y HA 0.557 5.076 4.550 -0.052 0.000 0.341 393 Y C -1.403 174.545 175.900 0.080 0.000 0.965 393 Y CA -0.920 57.235 58.100 0.093 0.000 1.067 393 Y CB 1.790 40.300 38.460 0.083 0.000 1.199 393 Y HN 0.859 nan 8.280 nan 0.000 0.450 394 D N 8.249 128.199 120.400 -0.750 0.000 2.412 394 D HA 0.331 4.940 4.640 -0.052 0.000 0.224 394 D C -2.009 173.723 176.300 -0.947 0.000 1.093 394 D CA -2.698 50.824 54.000 -0.798 0.000 0.850 394 D CB 1.820 42.039 40.800 -0.968 0.000 1.046 394 D HN 0.358 nan 8.370 nan 0.000 0.507 395 P HA -0.114 nan 4.420 nan 0.000 0.226 395 P C 0.593 177.813 177.300 -0.132 0.000 1.153 395 P CA 0.865 63.802 63.100 -0.272 0.000 0.777 395 P CB 0.648 32.399 31.700 0.085 0.000 0.794 396 E N 0.715 120.845 120.200 -0.116 0.000 2.008 396 E HA -0.086 4.233 4.350 -0.052 0.000 0.191 396 E C 2.159 178.723 176.600 -0.060 0.000 0.986 396 E CA 1.751 58.130 56.400 -0.035 0.000 0.807 396 E CB -0.392 29.323 29.700 0.025 0.000 0.766 396 E HN 0.290 nan 8.360 nan 0.000 0.450 397 S N 0.103 115.739 115.700 -0.107 0.000 2.593 397 S HA 0.087 4.526 4.470 -0.052 0.000 0.217 397 S C 0.387 174.910 174.600 -0.128 0.000 0.966 397 S CA -0.208 57.944 58.200 -0.080 0.000 0.914 397 S CB -0.080 63.098 63.200 -0.038 0.000 0.776 397 S HN 0.161 nan 8.310 nan 0.000 0.523 398 R N 0.829 121.190 120.500 -0.232 0.000 3.205 398 R HA -0.103 4.206 4.340 -0.052 0.000 0.249 398 R C -1.037 175.179 176.300 -0.140 0.000 0.937 398 R CA 0.897 56.896 56.100 -0.170 0.000 0.641 398 R CB -2.700 27.626 30.300 0.042 0.000 1.114 398 R HN 0.470 nan 8.270 nan 0.000 0.451 399 T N 0.674 114.988 114.554 -0.399 0.000 2.893 399 T HA 0.537 4.856 4.350 -0.052 0.000 0.293 399 T C -0.678 173.682 174.700 -0.568 0.000 1.027 399 T CA -0.796 61.044 62.100 -0.433 0.000 0.988 399 T CB 2.100 70.621 68.868 -0.577 0.000 1.043 399 T HN 0.197 nan 8.240 nan 0.000 0.461 400 L N 3.220 124.226 121.223 -0.363 0.000 2.295 400 L HA 0.573 4.881 4.340 -0.052 0.000 0.285 400 L C -1.583 175.004 176.870 -0.471 0.000 1.035 400 L CA -0.547 54.163 54.840 -0.218 0.000 0.806 400 L CB 0.497 42.581 42.059 0.041 0.000 1.214 400 L HN 0.604 nan 8.230 nan 0.000 0.426 401 Y N 4.827 125.153 120.300 0.043 0.000 2.504 401 Y HA 0.670 5.188 4.550 -0.053 0.000 0.339 401 Y C 0.476 176.399 175.900 0.039 0.000 0.974 401 Y CA -0.601 57.472 58.100 -0.045 0.000 1.232 401 Y CB 0.951 39.449 38.460 0.062 0.000 1.108 401 Y HN 0.699 nan 8.280 nan 0.000 0.509 402 A N 2.147 125.027 122.820 0.099 0.000 2.301 402 A HA 0.739 5.028 4.320 -0.052 0.000 0.312 402 A C 0.509 178.117 177.584 0.040 0.000 1.182 402 A CA -0.445 51.690 52.037 0.163 0.000 0.826 402 A CB 0.438 19.622 19.000 0.307 0.000 1.134 402 A HN 0.851 nan 8.150 nan 0.000 0.501 403 G N 1.774 110.578 108.800 0.007 0.000 2.356 403 G HA2 0.531 4.459 3.960 -0.052 0.000 0.312 403 G HA3 0.531 4.459 3.960 -0.052 0.000 0.312 403 G C -0.411 174.365 174.900 -0.207 0.000 1.096 403 G CA -0.284 44.750 45.100 -0.110 0.000 0.950 403 G HN 0.639 nan 8.290 nan 0.000 0.428 404 L N 1.849 122.987 121.223 -0.141 0.000 2.313 404 L HA 0.487 4.796 4.340 -0.052 0.000 0.268 404 L C 0.089 176.925 176.870 -0.057 0.000 1.010 404 L CA -1.081 53.690 54.840 -0.115 0.000 0.814 404 L CB 2.070 44.072 42.059 -0.095 0.000 1.304 404 L HN 0.470 nan 8.230 nan 0.000 0.441 405 N N -1.217 117.487 118.700 0.008 0.000 2.370 405 N HA 0.378 5.087 4.740 -0.052 0.000 0.303 405 N C -1.208 174.269 175.510 -0.056 0.000 1.103 405 N CA -0.692 52.432 53.050 0.123 0.000 0.848 405 N CB 1.584 40.251 38.487 0.299 0.000 1.235 405 N HN 0.488 nan 8.380 nan 0.000 0.496 406 H N 1.831 120.825 119.070 -0.127 0.000 2.423 406 H HA 0.485 5.009 4.556 -0.053 0.000 0.237 406 H C -1.456 173.880 175.328 0.013 0.000 1.391 406 H CA -0.295 55.580 56.048 -0.290 0.000 1.453 406 H CB -0.169 29.533 29.762 -0.099 0.000 1.484 406 H HN 0.447 nan 8.280 nan 0.000 0.505 407 I N 2.725 123.329 120.570 0.057 0.000 2.569 407 I HA 0.342 4.480 4.170 -0.052 0.000 0.290 407 I C -0.438 175.739 176.117 0.101 0.000 1.088 407 I CA -0.654 60.684 61.300 0.063 0.000 1.047 407 I CB 1.855 39.913 38.000 0.096 0.000 1.237 407 I HN 0.431 nan 8.210 nan 0.000 0.421 408 c N 5.305 123.849 118.600 -0.093 0.000 2.967 408 c HA 0.877 5.415 4.570 -0.052 0.000 0.372 408 c C -0.083 173.710 174.090 -0.496 0.000 1.455 408 c CA -0.584 55.654 56.329 -0.152 0.000 1.638 408 c CB 1.859 44.359 42.510 -0.016 0.000 2.096 408 c HN 0.890 nan 8.230 nan 0.000 0.466 409 M N -0.030 119.384 119.600 -0.310 0.000 2.880 409 M HA 0.645 5.094 4.480 -0.052 0.000 0.269 409 M C -2.489 173.887 176.300 0.128 0.000 1.248 409 M CA -0.307 54.833 55.300 -0.267 0.000 0.821 409 M CB 1.854 34.471 32.600 0.028 0.000 1.650 409 M HN 0.346 nan 8.290 nan 0.000 0.479 410 D N 1.067 121.609 120.400 0.238 0.000 2.248 410 D HA 0.635 5.243 4.640 -0.052 0.000 0.246 410 D C -1.909 174.616 176.300 0.374 0.000 1.027 410 D CA 0.394 54.588 54.000 0.324 0.000 0.853 410 D CB 2.213 43.202 40.800 0.315 0.000 1.243 410 D HN 0.623 nan 8.370 nan 0.000 0.462 411 W N 2.336 123.709 121.300 0.122 0.000 3.274 411 W HA 0.397 5.025 4.660 -0.053 0.000 0.327 411 W C -1.737 174.825 176.519 0.072 0.000 1.172 411 W CA -0.670 56.745 57.345 0.117 0.000 1.217 411 W CB 1.363 30.899 29.460 0.125 0.000 1.376 411 W HN 0.434 nan 8.180 nan 0.000 0.507 412 E N 7.741 128.073 120.200 0.220 0.000 2.291 412 E HA 0.473 4.791 4.350 -0.052 0.000 0.276 412 E C -2.700 173.940 176.600 0.067 0.000 0.896 412 E CA -1.751 54.782 56.400 0.222 0.000 0.774 412 E CB 3.295 33.079 29.700 0.141 0.000 1.227 412 E HN 0.009 nan 8.360 nan 0.000 0.413 413 P HA 0.410 nan 4.420 nan 0.000 0.280 413 P C -1.086 176.270 177.300 0.093 0.000 1.272 413 P CA -0.477 62.622 63.100 -0.002 0.000 0.819 413 P CB 0.653 32.431 31.700 0.131 0.000 1.122 414 F N -2.218 117.734 119.950 0.004 0.000 2.654 414 F HA 0.513 5.009 4.527 -0.052 0.000 0.308 414 F C -0.711 175.094 175.800 0.009 0.000 1.108 414 F CA -1.616 56.388 58.000 0.006 0.000 0.957 414 F CB 0.575 39.566 39.000 -0.015 0.000 1.309 414 F HN -0.029 nan 8.300 nan 0.000 0.446 415 M N 4.189 123.946 119.600 0.261 0.000 2.248 415 M HA 0.591 5.039 4.480 -0.052 0.000 0.337 415 M C -0.354 176.099 176.300 0.256 0.000 1.121 415 M CA -0.208 55.199 55.300 0.179 0.000 1.155 415 M CB 0.708 33.398 32.600 0.150 0.000 1.514 415 M HN 0.876 nan 8.290 nan 0.000 0.452 416 L N 1.834 123.173 121.223 0.193 0.000 2.653 416 L HA 0.807 5.116 4.340 -0.052 0.000 0.257 416 L C -2.939 174.103 176.870 0.287 0.000 0.969 416 L CA -1.520 53.462 54.840 0.237 0.000 0.869 416 L CB 2.219 44.429 42.059 0.252 0.000 1.439 416 L HN 0.432 nan 8.230 nan 0.000 0.414 417 P HA 0.275 nan 4.420 nan 0.000 0.281 417 P C -1.849 175.580 177.300 0.214 0.000 1.264 417 P CA -0.269 62.963 63.100 0.219 0.000 0.824 417 P CB 1.269 33.031 31.700 0.104 0.000 1.092 418 Y N 1.592 121.831 120.300 -0.102 0.000 2.326 418 Y HA 0.485 5.003 4.550 -0.053 0.000 0.337 418 Y C 0.002 175.742 175.900 -0.268 0.000 1.023 418 Y CA -0.621 57.183 58.100 -0.493 0.000 1.143 418 Y CB 1.032 38.954 38.460 -0.898 0.000 1.183 418 Y HN 0.352 nan 8.280 nan 0.000 0.485 419 R N 5.245 125.097 120.500 -1.080 0.000 2.510 419 R HA 0.678 4.987 4.340 -0.052 0.000 0.294 419 R C -1.180 174.541 176.300 -0.965 0.000 1.056 419 R CA -0.751 54.862 56.100 -0.812 0.000 0.918 419 R CB 1.000 31.084 30.300 -0.361 0.000 1.187 419 R HN 0.922 nan 8.270 nan 0.000 0.437 420 A N 2.215 124.511 122.820 -0.874 0.000 2.584 420 A HA 0.352 4.641 4.320 -0.052 0.000 0.239 420 A C 1.328 178.736 177.584 -0.293 0.000 1.043 420 A CA 1.326 53.085 52.037 -0.463 0.000 0.756 420 A CB -0.250 18.645 19.000 -0.174 0.000 0.963 420 A HN 1.288 nan 8.150 nan 0.000 0.511 421 G N 0.998 109.663 108.800 -0.226 0.000 2.195 421 G HA2 -0.178 3.751 3.960 -0.052 0.000 0.246 421 G HA3 -0.178 3.751 3.960 -0.052 0.000 0.246 421 G C 0.155 174.926 174.900 -0.215 0.000 0.984 421 G CA 0.473 45.462 45.100 -0.186 0.000 0.633 421 G HN 0.904 nan 8.290 nan 0.000 0.525 422 Q N -0.618 119.038 119.800 -0.240 0.000 2.297 422 Q HA 0.688 4.997 4.340 -0.052 0.000 0.268 422 Q C -0.113 175.794 176.000 -0.155 0.000 1.045 422 Q CA -0.917 54.790 55.803 -0.160 0.000 0.861 422 Q CB 1.111 29.785 28.738 -0.107 0.000 1.344 422 Q HN 0.170 nan 8.270 nan 0.000 0.452 423 F N 1.019 120.944 119.950 -0.042 0.000 2.506 423 F HA 0.050 4.546 4.527 -0.052 0.000 0.351 423 F C 0.670 176.535 175.800 0.109 0.000 1.136 423 F CA 0.350 58.344 58.000 -0.010 0.000 1.298 423 F CB 0.310 39.257 39.000 -0.088 0.000 1.145 423 F HN 0.375 nan 8.300 nan 0.000 0.593 424 F N 3.865 123.866 119.950 0.084 0.000 2.593 424 F HA 0.404 4.899 4.527 -0.053 0.000 0.336 424 F C -0.312 175.468 175.800 -0.034 0.000 1.491 424 F CA -0.635 57.404 58.000 0.065 0.000 1.114 424 F CB -0.325 38.780 39.000 0.176 0.000 1.468 424 F HN 0.186 nan 8.300 nan 0.000 0.579 425 V N 1.204 120.961 119.914 -0.262 0.000 2.423 425 V HA 0.332 4.421 4.120 -0.052 0.000 0.233 425 V C 1.645 177.351 176.094 -0.647 0.000 1.067 425 V CA 0.983 62.882 62.300 -0.669 0.000 1.073 425 V CB -0.980 30.307 31.823 -0.893 0.000 0.715 425 V HN 0.713 nan 8.190 nan 0.000 0.485 426 G N 0.382 108.744 108.800 -0.730 0.000 2.248 426 G HA2 0.208 4.136 3.960 -0.052 0.000 0.263 426 G HA3 0.208 4.136 3.960 -0.052 0.000 0.263 426 G C -0.110 173.983 174.900 -1.345 0.000 1.082 426 G CA 0.368 44.734 45.100 -1.222 0.000 0.863 426 G HN 1.463 nan 8.290 nan 0.000 0.495 427 A N -1.280 120.872 122.820 -1.113 0.000 2.594 427 A HA 0.904 5.193 4.320 -0.052 0.000 0.296 427 A C -0.384 177.021 177.584 -0.298 0.000 1.061 427 A CA 0.466 52.082 52.037 -0.701 0.000 0.689 427 A CB 1.634 20.096 19.000 -0.896 0.000 1.280 427 A HN 1.527 nan 8.150 nan 0.000 0.406 428 T N 1.597 116.077 114.554 -0.124 0.000 2.807 428 T HA 0.664 4.983 4.350 -0.052 0.000 0.279 428 T C -1.048 173.615 174.700 -0.062 0.000 0.993 428 T CA -0.191 61.908 62.100 0.000 0.000 0.970 428 T CB -0.012 68.919 68.868 0.105 0.000 0.950 428 T HN 0.545 nan 8.240 nan 0.000 0.441 429 L N 3.083 124.313 121.223 0.013 0.000 2.283 429 L HA 0.977 5.286 4.340 -0.052 0.000 0.259 429 L C -0.370 176.582 176.870 0.138 0.000 1.027 429 L CA -0.919 53.982 54.840 0.103 0.000 0.828 429 L CB 1.829 43.993 42.059 0.174 0.000 1.380 429 L HN 0.793 nan 8.230 nan 0.000 0.425 430 A N 1.344 124.264 122.820 0.165 0.000 2.427 430 A HA 0.889 5.177 4.320 -0.052 0.000 0.298 430 A C -1.131 176.503 177.584 0.083 0.000 1.036 430 A CA -0.400 51.739 52.037 0.171 0.000 0.701 430 A CB 1.321 20.462 19.000 0.235 0.000 1.250 430 A HN 0.605 nan 8.150 nan 0.000 0.412 431 M N 1.790 121.407 119.600 0.029 0.000 2.602 431 M HA 0.750 5.198 4.480 -0.052 0.000 0.312 431 M C -1.101 175.122 176.300 -0.128 0.000 1.181 431 M CA -0.604 54.568 55.300 -0.214 0.000 0.910 431 M CB 2.235 34.779 32.600 -0.093 0.000 1.723 431 M HN 0.832 nan 8.290 nan 0.000 0.459 432 Y N -1.202 119.111 120.300 0.021 0.000 2.713 432 Y HA 0.668 5.186 4.550 -0.052 0.000 0.335 432 Y C -3.198 172.686 175.900 -0.027 0.000 1.222 432 Y CA -3.037 55.052 58.100 -0.018 0.000 1.061 432 Y CB -0.488 37.976 38.460 0.006 0.000 1.314 432 Y HN 0.382 nan 8.280 nan 0.000 0.453 433 P HA 0.174 nan 4.420 nan 0.000 0.268 433 P C 0.362 177.741 177.300 0.132 0.000 1.208 433 P CA 0.702 63.863 63.100 0.102 0.000 0.777 433 P CB 0.621 32.364 31.700 0.072 0.000 0.875 434 G N 2.698 111.479 108.800 -0.033 0.000 2.653 434 G HA2 0.201 4.129 3.960 -0.052 0.000 0.265 434 G HA3 0.201 4.129 3.960 -0.052 0.000 0.265 434 G C -1.583 173.375 174.900 0.097 0.000 1.237 434 G CA -0.820 44.117 45.100 -0.271 0.000 0.946 434 G HN 0.368 nan 8.290 nan 0.000 0.522 435 P HA 0.040 nan 4.420 nan 0.000 0.251 435 P C 0.477 177.887 177.300 0.184 0.000 1.223 435 P CA 0.329 63.531 63.100 0.170 0.000 0.796 435 P CB 0.518 32.291 31.700 0.123 0.000 1.068 436 N N 0.149 119.084 118.700 0.391 0.000 2.280 436 N HA 0.070 4.779 4.740 -0.052 0.000 0.192 436 N C 1.202 176.469 175.510 -0.406 0.000 1.109 436 N CA 0.197 53.289 53.050 0.070 0.000 0.855 436 N CB 0.057 38.645 38.487 0.167 0.000 0.974 436 N HN 0.119 nan 8.380 nan 0.000 0.482 437 G N 1.738 110.194 108.800 -0.574 0.000 2.554 437 G HA2 0.118 4.046 3.960 -0.052 0.000 0.238 437 G HA3 0.118 4.046 3.960 -0.052 0.000 0.238 437 G C -1.384 172.998 174.900 -0.863 0.000 1.259 437 G CA -0.712 43.623 45.100 -1.275 0.000 0.843 437 G HN -0.013 nan 8.290 nan 0.000 0.582 438 P HA -0.112 nan 4.420 nan 0.000 0.217 438 P C 1.660 178.768 177.300 -0.320 0.000 1.148 438 P CA 2.217 64.998 63.100 -0.532 0.000 0.834 438 P CB 0.252 31.667 31.700 -0.476 0.000 0.783 439 T N -6.170 108.206 114.554 -0.296 0.000 3.200 439 T HA 0.309 4.627 4.350 -0.052 0.000 0.284 439 T C 0.489 175.097 174.700 -0.154 0.000 1.009 439 T CA -0.564 61.426 62.100 -0.183 0.000 0.907 439 T CB -0.546 68.236 68.868 -0.142 0.000 1.120 439 T HN -0.012 nan 8.240 nan 0.000 0.534 440 K N 0.545 120.834 120.400 -0.185 0.000 3.209 440 K HA -0.224 4.065 4.320 -0.052 0.000 0.289 440 K C 0.738 177.296 176.600 -0.069 0.000 1.191 440 K CA 1.277 57.500 56.287 -0.107 0.000 0.851 440 K CB -1.138 31.322 32.500 -0.068 0.000 1.242 440 K HN 0.477 nan 8.250 nan 0.000 0.480 441 K N 0.303 120.643 120.400 -0.100 0.000 2.435 441 K HA 0.060 4.349 4.320 -0.052 0.000 0.199 441 K C -0.177 176.374 176.600 -0.081 0.000 1.153 441 K CA -0.147 56.091 56.287 -0.081 0.000 0.974 441 K CB 0.479 32.920 32.500 -0.098 0.000 0.997 441 K HN 0.082 nan 8.250 nan 0.000 0.547 442 E N 1.126 121.282 120.200 -0.073 0.000 2.384 442 E HA 0.040 4.358 4.350 -0.052 0.000 0.266 442 E C 0.384 177.094 176.600 0.183 0.000 1.012 442 E CA 0.603 57.023 56.400 0.034 0.000 0.901 442 E CB 0.527 30.294 29.700 0.111 0.000 0.967 442 E HN 0.117 nan 8.360 nan 0.000 0.435 443 M N 1.431 121.116 119.600 0.142 0.000 2.347 443 M HA 0.276 4.724 4.480 -0.052 0.000 0.302 443 M C 0.441 176.877 176.300 0.227 0.000 1.051 443 M CA -0.063 55.348 55.300 0.185 0.000 0.988 443 M CB 1.078 33.714 32.600 0.059 0.000 1.475 443 M HN 0.497 nan 8.290 nan 0.000 0.530 444 G N 0.613 109.539 108.800 0.209 0.000 2.574 444 G HA2 0.781 4.710 3.960 -0.052 0.000 0.299 444 G HA3 0.781 4.710 3.960 -0.052 0.000 0.299 444 G C -1.457 173.392 174.900 -0.085 0.000 1.298 444 G CA -0.276 44.892 45.100 0.113 0.000 0.952 444 G HN 0.205 nan 8.290 nan 0.000 0.477 445 Q N -0.172 119.487 119.800 -0.234 0.000 2.391 445 Q HA 0.406 4.714 4.340 -0.052 0.000 0.279 445 Q C -1.350 174.456 176.000 -0.324 0.000 1.028 445 Q CA -0.836 54.686 55.803 -0.469 0.000 0.836 445 Q CB 2.970 31.228 28.738 -0.799 0.000 1.414 445 Q HN 0.361 nan 8.270 nan 0.000 0.397 446 I N 2.184 122.573 120.570 -0.303 0.000 2.382 446 I HA 0.444 4.583 4.170 -0.052 0.000 0.285 446 I C -0.539 175.418 176.117 -0.266 0.000 1.007 446 I CA -0.227 60.931 61.300 -0.237 0.000 1.142 446 I CB 1.255 39.141 38.000 -0.190 0.000 1.289 446 I HN 0.561 nan 8.210 nan 0.000 0.453 447 R N 4.661 124.916 120.500 -0.408 0.000 2.561 447 R HA 0.777 5.085 4.340 -0.052 0.000 0.297 447 R C -0.877 174.840 176.300 -0.972 0.000 0.969 447 R CA -0.513 55.157 56.100 -0.717 0.000 0.879 447 R CB 1.932 31.796 30.300 -0.726 0.000 1.178 447 R HN 0.695 nan 8.270 nan 0.000 0.445 448 A N 4.428 126.447 122.820 -1.335 0.000 2.328 448 A HA 0.581 4.869 4.320 -0.052 0.000 0.284 448 A C -1.208 175.786 177.584 -0.984 0.000 1.160 448 A CA -0.159 51.170 52.037 -1.180 0.000 0.818 448 A CB 0.173 18.222 19.000 -1.585 0.000 1.087 448 A HN 0.579 nan 8.150 nan 0.000 0.504 449 F N 0.733 120.423 119.950 -0.433 0.000 2.563 449 F HA 0.353 4.849 4.527 -0.052 0.000 0.316 449 F C 0.126 175.791 175.800 -0.226 0.000 1.076 449 F CA -0.769 57.063 58.000 -0.280 0.000 0.921 449 F CB 2.036 40.908 39.000 -0.213 0.000 1.209 449 F HN 0.591 nan 8.300 nan 0.000 0.462 450 D N 2.911 123.354 120.400 0.071 0.000 2.274 450 D HA 0.234 4.842 4.640 -0.052 0.000 0.239 450 D C 0.603 176.914 176.300 0.018 0.000 1.104 450 D CA -0.099 53.910 54.000 0.016 0.000 0.840 450 D CB 1.327 42.127 40.800 0.000 0.000 1.100 450 D HN 0.579 nan 8.370 nan 0.000 0.477 451 L N 2.907 124.131 121.223 0.002 0.000 2.478 451 L HA -0.061 4.247 4.340 -0.052 0.000 0.223 451 L C 2.295 179.125 176.870 -0.068 0.000 1.140 451 L CA 0.882 55.689 54.840 -0.054 0.000 0.842 451 L CB -0.268 41.744 42.059 -0.078 0.000 0.953 451 L HN 0.500 nan 8.230 nan 0.000 0.452 452 T N -5.402 109.127 114.554 -0.042 0.000 3.067 452 T HA -0.041 4.277 4.350 -0.052 0.000 0.257 452 T C 1.592 176.261 174.700 -0.051 0.000 1.105 452 T CA 0.991 63.062 62.100 -0.049 0.000 1.104 452 T CB -0.055 68.794 68.868 -0.032 0.000 0.925 452 T HN 0.377 nan 8.240 nan 0.000 0.498 453 T N -3.316 111.213 114.554 -0.042 0.000 2.954 453 T HA 0.488 4.806 4.350 -0.052 0.000 0.252 453 T C 1.880 176.551 174.700 -0.049 0.000 0.983 453 T CA 0.736 62.812 62.100 -0.040 0.000 0.941 453 T CB -0.137 68.718 68.868 -0.021 0.000 1.141 453 T HN 0.921 nan 8.240 nan 0.000 0.500 454 G N 2.097 110.867 108.800 -0.050 0.000 2.148 454 G HA2 -0.199 3.729 3.960 -0.052 0.000 0.254 454 G HA3 -0.199 3.729 3.960 -0.052 0.000 0.254 454 G C -0.098 174.829 174.900 0.045 0.000 0.981 454 G CA 0.090 45.141 45.100 -0.082 0.000 0.670 454 G HN 0.624 nan 8.290 nan 0.000 0.528 455 K N 0.415 120.866 120.400 0.084 0.000 2.118 455 K HA 0.753 5.042 4.320 -0.052 0.000 0.267 455 K C 0.579 177.258 176.600 0.132 0.000 0.991 455 K CA 0.151 56.500 56.287 0.104 0.000 0.916 455 K CB 1.576 34.094 32.500 0.030 0.000 1.041 455 K HN 0.630 nan 8.250 nan 0.000 0.455 456 A N 2.211 125.042 122.820 0.020 0.000 2.327 456 A HA 0.245 4.534 4.320 -0.052 0.000 0.283 456 A C 0.691 178.137 177.584 -0.231 0.000 1.127 456 A CA -0.205 51.650 52.037 -0.303 0.000 0.810 456 A CB 0.423 19.169 19.000 -0.425 0.000 1.066 456 A HN 0.713 nan 8.150 nan 0.000 0.492 457 K N 0.977 121.171 120.400 -0.343 0.000 2.244 457 K HA 0.151 4.440 4.320 -0.052 0.000 0.200 457 K C -0.034 176.556 176.600 -0.017 0.000 1.052 457 K CA 0.756 56.941 56.287 -0.170 0.000 0.980 457 K CB 0.359 32.751 32.500 -0.181 0.000 0.838 457 K HN 0.884 nan 8.250 nan 0.000 0.481 458 W N -0.313 120.894 121.300 -0.155 0.000 3.059 458 W HA 0.423 5.052 4.660 -0.052 0.000 0.329 458 W C -1.638 174.765 176.519 -0.194 0.000 1.246 458 W CA -0.805 56.464 57.345 -0.126 0.000 1.190 458 W CB 0.699 30.118 29.460 -0.068 0.000 1.423 458 W HN -0.372 nan 8.180 nan 0.000 0.571 459 T N 2.187 116.920 114.554 0.299 0.000 2.916 459 T HA 0.389 4.708 4.350 -0.052 0.000 0.298 459 T C -1.182 173.607 174.700 0.149 0.000 1.031 459 T CA -0.720 61.423 62.100 0.071 0.000 0.993 459 T CB 2.598 71.353 68.868 -0.188 0.000 1.045 459 T HN 0.425 nan 8.240 nan 0.000 0.454 460 K N 2.158 122.593 120.400 0.059 0.000 2.463 460 K HA 0.430 4.718 4.320 -0.052 0.000 0.255 460 K C -1.457 175.093 176.600 -0.084 0.000 0.942 460 K CA -0.716 55.608 56.287 0.061 0.000 0.814 460 K CB 1.270 33.836 32.500 0.109 0.000 1.122 460 K HN 0.527 nan 8.250 nan 0.000 0.425 461 W N 2.572 123.872 121.300 -0.001 0.000 2.313 461 W HA 0.291 4.920 4.660 -0.052 0.000 0.328 461 W C 0.330 176.848 176.519 -0.002 0.000 1.197 461 W CA -0.260 57.068 57.345 -0.029 0.000 1.235 461 W CB 1.036 30.460 29.460 -0.061 0.000 1.158 461 W HN 0.329 nan 8.180 nan 0.000 0.578 462 E N 1.501 121.843 120.200 0.237 0.000 2.288 462 E HA 0.101 4.420 4.350 -0.052 0.000 0.268 462 E C 0.688 177.369 176.600 0.136 0.000 0.885 462 E CA -0.750 55.759 56.400 0.182 0.000 0.767 462 E CB 2.253 32.073 29.700 0.200 0.000 1.220 462 E HN 0.463 nan 8.360 nan 0.000 0.427 463 K N 1.869 122.281 120.400 0.019 0.000 2.063 463 K HA -0.054 4.235 4.320 -0.052 0.000 0.208 463 K C 0.013 176.391 176.600 -0.370 0.000 1.048 463 K CA 1.346 57.489 56.287 -0.239 0.000 0.928 463 K CB 0.145 32.388 32.500 -0.429 0.000 0.713 463 K HN 0.242 nan 8.250 nan 0.000 0.442 464 F N 0.043 120.069 119.950 0.127 0.000 2.541 464 F HA 0.456 4.952 4.527 -0.052 0.000 0.331 464 F C 0.262 176.217 175.800 0.259 0.000 1.057 464 F CA -1.257 56.863 58.000 0.201 0.000 0.975 464 F CB 1.010 40.151 39.000 0.236 0.000 1.246 464 F HN -0.068 nan 8.300 nan 0.000 0.484 465 A N 0.787 123.956 122.820 0.582 0.000 2.531 465 A HA 0.423 4.712 4.320 -0.052 0.000 0.236 465 A C 0.073 177.924 177.584 0.444 0.000 1.062 465 A CA 0.028 52.359 52.037 0.490 0.000 0.760 465 A CB -0.467 18.930 19.000 0.661 0.000 0.995 465 A HN 0.918 nan 8.150 nan 0.000 0.501 466 A N 2.732 125.736 122.820 0.306 0.000 2.922 466 A HA 0.291 4.579 4.320 -0.052 0.000 0.298 466 A C 0.752 178.501 177.584 0.275 0.000 1.588 466 A CA -0.499 51.686 52.037 0.248 0.000 1.288 466 A CB -0.612 18.418 19.000 0.050 0.000 1.130 466 A HN 1.047 nan 8.150 nan 0.000 0.557 467 W N 2.285 123.680 121.300 0.159 0.000 2.418 467 W HA -0.089 4.540 4.660 -0.052 0.000 0.292 467 W C 1.605 178.237 176.519 0.188 0.000 1.213 467 W CA 1.648 59.090 57.345 0.162 0.000 1.283 467 W CB 0.075 29.638 29.460 0.170 0.000 1.119 467 W HN 0.713 nan 8.180 nan 0.000 0.542 468 G N -0.013 109.013 108.800 0.375 0.000 2.430 468 G HA2 0.268 4.197 3.960 -0.052 0.000 0.216 468 G HA3 0.268 4.197 3.960 -0.052 0.000 0.216 468 G C 0.640 175.658 174.900 0.196 0.000 1.146 468 G CA 0.987 46.270 45.100 0.304 0.000 0.793 468 G HN 0.497 nan 8.290 nan 0.000 0.537 469 G N -1.512 107.394 108.800 0.176 0.000 2.409 469 G HA2 0.387 4.316 3.960 -0.052 0.000 0.421 469 G HA3 0.387 4.316 3.960 -0.052 0.000 0.421 469 G C -0.224 174.826 174.900 0.250 0.000 1.259 469 G CA 0.224 45.408 45.100 0.140 0.000 1.011 469 G HN 1.342 nan 8.290 nan 0.000 0.497 470 T N -2.579 112.148 114.554 0.289 0.000 2.883 470 T HA 0.787 5.105 4.350 -0.052 0.000 0.296 470 T C -1.020 174.017 174.700 0.562 0.000 1.117 470 T CA -0.206 62.146 62.100 0.420 0.000 1.006 470 T CB 2.136 71.234 68.868 0.383 0.000 1.191 470 T HN 2.035 nan 8.240 nan 0.000 0.508 471 L N 1.453 123.006 121.223 0.551 0.000 2.386 471 L HA 0.786 5.095 4.340 -0.052 0.000 0.271 471 L C -1.829 175.332 176.870 0.486 0.000 0.993 471 L CA -0.974 54.143 54.840 0.461 0.000 0.819 471 L CB 1.927 44.118 42.059 0.219 0.000 1.294 471 L HN 0.879 nan 8.230 nan 0.000 0.414 472 Y N 3.123 123.615 120.300 0.320 0.000 2.341 472 Y HA 0.714 5.233 4.550 -0.053 0.000 0.338 472 Y C -0.546 175.500 175.900 0.243 0.000 0.965 472 Y CA -0.374 57.900 58.100 0.289 0.000 1.108 472 Y CB 1.638 40.290 38.460 0.321 0.000 1.180 472 Y HN 0.792 nan 8.280 nan 0.000 0.458 473 T N 2.296 116.461 114.554 -0.647 0.000 2.856 473 T HA 0.265 4.584 4.350 -0.052 0.000 0.283 473 T C 0.715 174.968 174.700 -0.744 0.000 1.008 473 T CA -1.064 60.768 62.100 -0.446 0.000 0.997 473 T CB 1.858 70.675 68.868 -0.086 0.000 0.992 473 T HN 0.818 nan 8.240 nan 0.000 0.454 474 K N 1.607 121.816 120.400 -0.318 0.000 2.366 474 K HA -0.098 4.190 4.320 -0.052 0.000 0.202 474 K C 1.985 178.544 176.600 -0.068 0.000 1.045 474 K CA 1.402 57.631 56.287 -0.098 0.000 0.934 474 K CB -0.799 31.719 32.500 0.030 0.000 0.746 474 K HN 0.877 nan 8.250 nan 0.000 0.470 475 G N -0.296 108.436 108.800 -0.113 0.000 2.776 475 G HA2 -0.004 3.925 3.960 -0.052 0.000 0.209 475 G HA3 -0.004 3.925 3.960 -0.052 0.000 0.209 475 G C 0.735 175.605 174.900 -0.051 0.000 1.145 475 G CA 0.419 45.485 45.100 -0.057 0.000 0.791 475 G HN 0.471 nan 8.290 nan 0.000 0.530 476 G N -0.953 107.807 108.800 -0.068 0.000 2.165 476 G HA2 -0.192 3.736 3.960 -0.052 0.000 0.226 476 G HA3 -0.192 3.736 3.960 -0.052 0.000 0.226 476 G C -0.049 174.838 174.900 -0.021 0.000 1.035 476 G CA 0.031 45.172 45.100 0.067 0.000 0.744 476 G HN 0.518 nan 8.290 nan 0.000 0.501 477 L N -0.383 120.737 121.223 -0.172 0.000 2.362 477 L HA 0.742 5.050 4.340 -0.052 0.000 0.271 477 L C 0.076 176.824 176.870 -0.204 0.000 1.002 477 L CA -1.449 53.224 54.840 -0.278 0.000 0.818 477 L CB 2.446 44.221 42.059 -0.473 0.000 1.298 477 L HN -0.070 nan 8.230 nan 0.000 0.420 478 V N 1.084 120.864 119.914 -0.223 0.000 2.357 478 V HA 0.348 4.436 4.120 -0.052 0.000 0.284 478 V C -1.004 175.101 176.094 0.019 0.000 1.018 478 V CA -0.449 61.851 62.300 0.001 0.000 0.841 478 V CB 0.987 32.789 31.823 -0.035 0.000 0.991 478 V HN 0.559 nan 8.190 nan 0.000 0.437 479 W N 5.613 127.024 121.300 0.185 0.000 2.496 479 W HA 0.756 5.385 4.660 -0.052 0.000 0.327 479 W C -0.384 176.346 176.519 0.352 0.000 1.086 479 W CA -0.650 56.807 57.345 0.188 0.000 1.222 479 W CB 1.124 30.626 29.460 0.070 0.000 1.304 479 W HN 0.682 nan 8.180 nan 0.000 0.547 480 Y N -0.290 120.233 120.300 0.371 0.000 2.641 480 Y HA 0.797 5.315 4.550 -0.053 0.000 0.333 480 Y C -1.185 174.885 175.900 0.283 0.000 1.174 480 Y CA -2.256 56.026 58.100 0.303 0.000 1.057 480 Y CB 0.336 38.946 38.460 0.251 0.000 1.322 480 Y HN 0.634 nan 8.280 nan 0.000 0.457 481 A N 1.601 124.640 122.820 0.365 0.000 2.320 481 A HA 0.839 5.128 4.320 -0.052 0.000 0.334 481 A C -0.186 177.616 177.584 0.363 0.000 1.147 481 A CA -0.198 51.998 52.037 0.265 0.000 0.820 481 A CB 0.914 20.084 19.000 0.282 0.000 1.218 481 A HN 1.201 nan 8.150 nan 0.000 0.482 482 T N -0.639 114.092 114.554 0.294 0.000 2.940 482 T HA 0.531 4.849 4.350 -0.052 0.000 0.288 482 T C 0.870 175.725 174.700 0.258 0.000 1.033 482 T CA -0.708 61.596 62.100 0.340 0.000 1.033 482 T CB 0.764 69.838 68.868 0.344 0.000 1.079 482 T HN 0.370 nan 8.240 nan 0.000 0.496 483 L N 0.694 122.056 121.223 0.231 0.000 2.275 483 L HA 0.019 4.328 4.340 -0.052 0.000 0.215 483 L C 1.809 178.664 176.870 -0.025 0.000 1.119 483 L CA 1.333 56.215 54.840 0.070 0.000 0.790 483 L CB -0.637 41.404 42.059 -0.029 0.000 0.919 483 L HN 0.819 nan 8.230 nan 0.000 0.443 484 D N -1.109 119.331 120.400 0.066 0.000 2.349 484 D HA 0.087 4.695 4.640 -0.052 0.000 0.224 484 D C 1.331 177.687 176.300 0.093 0.000 1.029 484 D CA 0.720 54.765 54.000 0.074 0.000 0.879 484 D CB 0.255 41.173 40.800 0.196 0.000 0.906 484 D HN 0.192 nan 8.370 nan 0.000 0.528 485 G N -1.132 107.711 108.800 0.071 0.000 2.143 485 G HA2 -0.217 3.711 3.960 -0.052 0.000 0.175 485 G HA3 -0.217 3.711 3.960 -0.052 0.000 0.175 485 G C -0.530 174.239 174.900 -0.219 0.000 1.004 485 G CA -0.516 44.537 45.100 -0.078 0.000 0.671 485 G HN 0.308 nan 8.290 nan 0.000 0.512 486 Y N -1.069 119.241 120.300 0.017 0.000 2.446 486 Y HA 0.745 5.263 4.550 -0.053 0.000 0.338 486 Y C 0.215 176.095 175.900 -0.033 0.000 1.055 486 Y CA -1.254 56.819 58.100 -0.045 0.000 1.101 486 Y CB 1.888 40.284 38.460 -0.107 0.000 1.221 486 Y HN 0.194 nan 8.280 nan 0.000 0.460 487 L N 3.733 125.021 121.223 0.108 0.000 2.307 487 L HA 0.566 4.875 4.340 -0.052 0.000 0.284 487 L C -1.146 175.711 176.870 -0.022 0.000 1.023 487 L CA -0.614 54.279 54.840 0.088 0.000 0.810 487 L CB 0.725 42.865 42.059 0.136 0.000 1.231 487 L HN 0.601 nan 8.230 nan 0.000 0.423 488 K N 3.748 124.065 120.400 -0.139 0.000 2.443 488 K HA 0.918 5.207 4.320 -0.052 0.000 0.251 488 K C -1.466 175.061 176.600 -0.122 0.000 0.972 488 K CA -0.977 55.180 56.287 -0.216 0.000 0.833 488 K CB 2.166 34.339 32.500 -0.545 0.000 1.317 488 K HN 0.653 nan 8.250 nan 0.000 0.441 489 A N 2.469 125.206 122.820 -0.138 0.000 2.359 489 A HA 0.661 4.950 4.320 -0.052 0.000 0.303 489 A C -1.109 176.300 177.584 -0.293 0.000 1.066 489 A CA -0.724 51.022 52.037 -0.485 0.000 0.730 489 A CB 0.570 18.958 19.000 -1.019 0.000 1.211 489 A HN 0.579 nan 8.150 nan 0.000 0.439 490 L N 1.213 122.288 121.223 -0.247 0.000 2.319 490 L HA 0.470 4.778 4.340 -0.052 0.000 0.267 490 L C -0.296 176.427 176.870 -0.245 0.000 1.011 490 L CA -1.110 53.618 54.840 -0.186 0.000 0.818 490 L CB 1.672 43.679 42.059 -0.087 0.000 1.316 490 L HN 0.692 nan 8.230 nan 0.000 0.432 491 D N 1.675 121.922 120.400 -0.254 0.000 2.371 491 D HA -0.045 4.564 4.640 -0.052 0.000 0.256 491 D C 0.875 177.036 176.300 -0.231 0.000 1.193 491 D CA -0.089 53.781 54.000 -0.217 0.000 0.881 491 D CB 0.928 41.603 40.800 -0.209 0.000 1.143 491 D HN 0.603 nan 8.370 nan 0.000 0.473 492 N N 4.368 123.015 118.700 -0.089 0.000 2.520 492 N HA -0.198 4.511 4.740 -0.052 0.000 0.185 492 N C 1.185 176.827 175.510 0.221 0.000 1.068 492 N CA 0.653 53.725 53.050 0.038 0.000 0.911 492 N CB -0.024 38.519 38.487 0.095 0.000 0.961 492 N HN 0.468 nan 8.380 nan 0.000 0.446 493 K N 0.822 121.238 120.400 0.026 0.000 2.076 493 K HA -0.102 4.186 4.320 -0.052 0.000 0.204 493 K C 0.155 176.679 176.600 -0.127 0.000 1.051 493 K CA 1.760 58.075 56.287 0.047 0.000 0.949 493 K CB 0.145 32.642 32.500 -0.006 0.000 0.726 493 K HN 0.289 nan 8.250 nan 0.000 0.443 494 D N -2.896 117.198 120.400 -0.510 0.000 2.525 494 D HA 0.142 4.750 4.640 -0.052 0.000 0.231 494 D C 0.780 176.274 176.300 -1.342 0.000 1.216 494 D CA 0.444 53.986 54.000 -0.763 0.000 0.813 494 D CB 0.596 41.191 40.800 -0.341 0.000 1.108 494 D HN 0.292 nan 8.370 nan 0.000 0.524 495 G N 1.117 108.907 108.800 -1.684 0.000 2.159 495 G HA2 -0.356 3.573 3.960 -0.052 0.000 0.256 495 G HA3 -0.356 3.573 3.960 -0.052 0.000 0.256 495 G C 0.190 174.707 174.900 -0.637 0.000 0.977 495 G CA 0.228 44.365 45.100 -1.605 0.000 0.652 495 G HN 0.592 nan 8.290 nan 0.000 0.531 496 K N 1.075 121.195 120.400 -0.467 0.000 2.451 496 K HA 0.250 4.539 4.320 -0.052 0.000 0.280 496 K C 0.539 177.018 176.600 -0.200 0.000 1.020 496 K CA -0.045 56.084 56.287 -0.262 0.000 1.008 496 K CB 0.252 32.627 32.500 -0.210 0.000 0.917 496 K HN 0.397 nan 8.250 nan 0.000 0.478 497 E N 4.814 124.932 120.200 -0.136 0.000 2.257 497 E HA 0.009 4.327 4.350 -0.052 0.000 0.278 497 E C 0.185 176.726 176.600 -0.097 0.000 1.049 497 E CA -0.114 56.223 56.400 -0.105 0.000 0.876 497 E CB 0.502 30.151 29.700 -0.085 0.000 1.035 497 E HN 0.651 nan 8.360 nan 0.000 0.419 498 L N 4.374 125.542 121.223 -0.092 0.000 2.515 498 L HA 0.337 4.646 4.340 -0.052 0.000 0.223 498 L C 0.077 176.988 176.870 0.068 0.000 1.079 498 L CA -0.279 54.531 54.840 -0.049 0.000 0.857 498 L CB 0.309 42.309 42.059 -0.098 0.000 1.050 498 L HN 0.605 nan 8.230 nan 0.000 0.476 499 W N 0.914 122.098 121.300 -0.193 0.000 3.153 499 W HA 0.375 5.004 4.660 -0.052 0.000 0.316 499 W C -1.815 174.622 176.519 -0.136 0.000 1.255 499 W CA -0.797 56.460 57.345 -0.147 0.000 1.192 499 W CB 1.164 30.524 29.460 -0.167 0.000 1.400 499 W HN 0.062 nan 8.180 nan 0.000 0.568 500 N N 2.358 120.435 118.700 -1.038 0.000 2.859 500 N HA 0.667 5.375 4.740 -0.052 0.000 0.250 500 N C -2.337 172.444 175.510 -1.215 0.000 1.341 500 N CA -0.728 51.730 53.050 -0.987 0.000 0.881 500 N CB 2.046 40.283 38.487 -0.415 0.000 1.516 500 N HN 0.422 nan 8.380 nan 0.000 0.503 501 F N 0.125 119.548 119.950 -0.878 0.000 2.596 501 F HA 0.563 5.059 4.527 -0.052 0.000 0.311 501 F C -1.047 174.619 175.800 -0.223 0.000 1.116 501 F CA -0.820 56.885 58.000 -0.493 0.000 0.957 501 F CB 1.934 40.705 39.000 -0.382 0.000 1.250 501 F HN 0.664 nan 8.300 nan 0.000 0.444 502 K N 7.104 126.916 120.400 -0.980 0.000 2.250 502 K HA 0.370 4.658 4.320 -0.052 0.000 0.285 502 K C -0.714 175.500 176.600 -0.642 0.000 1.097 502 K CA -0.058 55.661 56.287 -0.946 0.000 0.913 502 K CB 0.078 32.051 32.500 -0.878 0.000 1.179 502 K HN 0.722 nan 8.250 nan 0.000 0.462 503 M N 5.501 124.955 119.600 -0.243 0.000 2.163 503 M HA 0.173 4.622 4.480 -0.052 0.000 0.305 503 M C -1.296 174.834 176.300 -0.283 0.000 1.166 503 M CA -1.864 53.394 55.300 -0.071 0.000 1.132 503 M CB 0.332 32.959 32.600 0.046 0.000 1.413 503 M HN 0.386 nan 8.290 nan 0.000 0.478 504 P HA -0.053 nan 4.420 nan 0.000 0.218 504 P C -0.004 177.162 177.300 -0.223 0.000 1.149 504 P CA 0.986 63.848 63.100 -0.397 0.000 0.817 504 P CB 0.294 31.622 31.700 -0.620 0.000 0.785 505 S N -2.582 113.029 115.700 -0.148 0.000 2.638 505 S HA 0.629 5.068 4.470 -0.052 0.000 0.274 505 S C -0.250 174.385 174.600 0.059 0.000 1.157 505 S CA -0.618 57.586 58.200 0.006 0.000 0.826 505 S CB 0.716 63.987 63.200 0.119 0.000 1.139 505 S HN 0.055 nan 8.310 nan 0.000 0.474 506 G N 0.363 109.195 108.800 0.053 0.000 2.554 506 G HA2 0.468 4.396 3.960 -0.052 0.000 0.238 506 G HA3 0.468 4.396 3.960 -0.052 0.000 0.238 506 G C 0.282 175.277 174.900 0.159 0.000 1.259 506 G CA 0.103 45.253 45.100 0.083 0.000 0.843 506 G HN 0.926 nan 8.290 nan 0.000 0.582 507 G N -0.439 108.481 108.800 0.199 0.000 2.415 507 G HA2 0.509 4.438 3.960 -0.052 0.000 0.327 507 G HA3 0.509 4.438 3.960 -0.052 0.000 0.327 507 G C 0.513 175.582 174.900 0.283 0.000 1.182 507 G CA -0.641 44.610 45.100 0.252 0.000 0.924 507 G HN 1.019 nan 8.290 nan 0.000 0.470 508 I N 0.369 121.127 120.570 0.313 0.000 4.050 508 I HA 0.446 4.584 4.170 -0.052 0.000 0.327 508 I C 0.674 177.049 176.117 0.430 0.000 1.473 508 I CA -0.611 60.936 61.300 0.411 0.000 1.124 508 I CB 0.772 39.021 38.000 0.414 0.000 1.129 508 I HN 0.422 nan 8.210 nan 0.000 0.428 509 G N 0.586 109.604 108.800 0.362 0.000 2.820 509 G HA2 0.558 4.487 3.960 -0.052 0.000 0.291 509 G HA3 0.558 4.487 3.960 -0.052 0.000 0.291 509 G C -1.239 173.845 174.900 0.306 0.000 1.323 509 G CA -0.536 44.776 45.100 0.352 0.000 1.055 509 G HN 0.090 nan 8.290 nan 0.000 0.520 510 S N -0.055 115.805 115.700 0.266 0.000 2.509 510 S HA 0.688 5.126 4.470 -0.052 0.000 0.297 510 S C -2.442 172.335 174.600 0.296 0.000 1.118 510 S CA -1.235 57.120 58.200 0.259 0.000 1.074 510 S CB 1.539 64.787 63.200 0.080 0.000 1.038 510 S HN 0.271 nan 8.310 nan 0.000 0.498 511 P HA 0.301 nan 4.420 nan 0.000 0.270 511 P C -0.808 176.466 177.300 -0.043 0.000 1.223 511 P CA -0.246 62.931 63.100 0.127 0.000 0.785 511 P CB 0.411 32.181 31.700 0.117 0.000 0.923 512 M N -1.079 118.321 119.600 -0.333 0.000 2.691 512 M HA 0.821 5.269 4.480 -0.052 0.000 0.293 512 M C -0.555 175.307 176.300 -0.730 0.000 1.259 512 M CA -0.458 54.303 55.300 -0.898 0.000 0.827 512 M CB 1.573 33.432 32.600 -1.235 0.000 1.753 512 M HN 0.128 nan 8.290 nan 0.000 0.465 513 T N 0.259 114.319 114.554 -0.824 0.000 2.894 513 T HA 0.854 5.173 4.350 -0.052 0.000 0.309 513 T C -2.095 172.587 174.700 -0.030 0.000 1.208 513 T CA -0.429 61.441 62.100 -0.383 0.000 1.016 513 T CB 1.150 69.789 68.868 -0.382 0.000 1.192 513 T HN 1.057 nan 8.240 nan 0.000 0.491 514 Y N -0.336 119.930 120.300 -0.057 0.000 2.725 514 Y HA 0.777 5.296 4.550 -0.052 0.000 0.333 514 Y C -0.907 175.084 175.900 0.152 0.000 1.242 514 Y CA -1.111 57.038 58.100 0.082 0.000 1.059 514 Y CB 0.802 39.311 38.460 0.082 0.000 1.306 514 Y HN 0.650 nan 8.280 nan 0.000 0.454 515 S N 1.342 117.231 115.700 0.315 0.000 2.526 515 S HA 0.811 5.249 4.470 -0.052 0.000 0.293 515 S C -1.716 173.172 174.600 0.480 0.000 1.092 515 S CA -0.490 57.863 58.200 0.255 0.000 0.980 515 S CB 2.047 65.331 63.200 0.139 0.000 1.048 515 S HN 0.951 nan 8.310 nan 0.000 0.483 516 F N 2.328 122.467 119.950 0.314 0.000 2.573 516 F HA 0.527 5.022 4.527 -0.053 0.000 0.316 516 F C 0.044 175.976 175.800 0.220 0.000 1.148 516 F CA -0.842 57.327 58.000 0.281 0.000 0.940 516 F CB 1.544 40.731 39.000 0.311 0.000 1.214 516 F HN 0.913 nan 8.300 nan 0.000 0.448 517 K N 4.593 124.639 120.400 -0.590 0.000 3.071 517 K HA -0.203 4.086 4.320 -0.052 0.000 0.262 517 K C 0.928 177.424 176.600 -0.174 0.000 0.977 517 K CA 0.990 56.992 56.287 -0.477 0.000 0.721 517 K CB -1.565 30.536 32.500 -0.666 0.000 1.293 517 K HN 1.472 nan 8.250 nan 0.000 0.475 518 G N -0.397 108.352 108.800 -0.084 0.000 2.205 518 G HA2 -0.352 3.577 3.960 -0.052 0.000 0.261 518 G HA3 -0.352 3.577 3.960 -0.052 0.000 0.261 518 G C -0.061 174.808 174.900 -0.051 0.000 0.980 518 G CA 0.882 45.952 45.100 -0.051 0.000 0.632 518 G HN 0.357 nan 8.290 nan 0.000 0.533 519 K N 0.454 120.833 120.400 -0.035 0.000 2.182 519 K HA 0.480 4.768 4.320 -0.052 0.000 0.262 519 K C 0.083 176.549 176.600 -0.223 0.000 0.957 519 K CA -0.596 55.593 56.287 -0.164 0.000 0.842 519 K CB 1.730 34.072 32.500 -0.263 0.000 1.099 519 K HN 0.296 nan 8.250 nan 0.000 0.438 520 Q N 2.867 122.467 119.800 -0.333 0.000 2.267 520 Q HA 0.201 4.510 4.340 -0.052 0.000 0.255 520 Q C -1.451 174.192 176.000 -0.595 0.000 0.923 520 Q CA -0.327 55.277 55.803 -0.331 0.000 0.925 520 Q CB 0.607 29.198 28.738 -0.244 0.000 1.195 520 Q HN 0.467 nan 8.270 nan 0.000 0.417 521 Y N 2.464 122.419 120.300 -0.576 0.000 2.524 521 Y HA 0.485 5.004 4.550 -0.052 0.000 0.344 521 Y C -0.159 175.340 175.900 -0.670 0.000 1.012 521 Y CA -1.048 56.650 58.100 -0.669 0.000 1.068 521 Y CB 1.564 39.417 38.460 -1.012 0.000 1.249 521 Y HN 0.475 nan 8.280 nan 0.000 0.468 522 I N 1.916 122.271 120.570 -0.358 0.000 2.433 522 I HA 0.527 4.665 4.170 -0.052 0.000 0.292 522 I C 0.198 176.218 176.117 -0.161 0.000 1.001 522 I CA -0.513 60.518 61.300 -0.448 0.000 1.119 522 I CB 1.323 38.837 38.000 -0.809 0.000 1.289 522 I HN 0.748 nan 8.210 nan 0.000 0.438 523 G N 3.013 111.725 108.800 -0.147 0.000 2.495 523 G HA2 0.574 4.502 3.960 -0.052 0.000 0.318 523 G HA3 0.574 4.502 3.960 -0.052 0.000 0.318 523 G C -1.291 173.612 174.900 0.005 0.000 1.257 523 G CA -0.435 44.637 45.100 -0.046 0.000 0.962 523 G HN 0.507 nan 8.290 nan 0.000 0.483 524 S N 1.465 117.227 115.700 0.104 0.000 2.548 524 S HA 0.614 5.053 4.470 -0.052 0.000 0.276 524 S C -0.112 174.598 174.600 0.183 0.000 1.129 524 S CA -0.803 57.500 58.200 0.172 0.000 0.931 524 S CB 1.111 64.467 63.200 0.260 0.000 1.068 524 S HN 0.462 nan 8.310 nan 0.000 0.480 525 M N 3.729 123.430 119.600 0.168 0.000 2.227 525 M HA 0.406 4.854 4.480 -0.052 0.000 0.316 525 M C -0.494 175.918 176.300 0.187 0.000 1.144 525 M CA -0.209 55.151 55.300 0.101 0.000 1.121 525 M CB 0.301 32.974 32.600 0.121 0.000 1.440 525 M HN 0.796 nan 8.290 nan 0.000 0.473 526 Y N -2.434 117.911 120.300 0.074 0.000 2.588 526 Y HA 0.768 5.287 4.550 -0.052 0.000 0.343 526 Y C -0.252 175.636 175.900 -0.021 0.000 1.065 526 Y CA -1.597 56.535 58.100 0.055 0.000 1.038 526 Y CB 1.451 39.936 38.460 0.041 0.000 1.297 526 Y HN 0.908 nan 8.280 nan 0.000 0.467 527 G N 1.163 110.086 108.800 0.205 0.000 2.648 527 G HA2 0.198 4.126 3.960 -0.052 0.000 0.317 527 G HA3 0.198 4.126 3.960 -0.052 0.000 0.317 527 G C -1.654 173.331 174.900 0.142 0.000 1.216 527 G CA -0.532 44.625 45.100 0.095 0.000 1.210 527 G HN 1.035 nan 8.290 nan 0.000 0.583 528 V N 2.181 122.152 119.914 0.095 0.000 2.963 528 V HA 0.856 4.945 4.120 -0.052 0.000 0.306 528 V C 1.170 177.280 176.094 0.027 0.000 1.077 528 V CA 2.290 64.620 62.300 0.049 0.000 1.124 528 V CB 1.405 33.219 31.823 -0.015 0.000 0.987 528 V HN 2.369 nan 8.190 nan 0.000 0.487 529 G N 2.710 111.505 108.800 -0.008 0.000 2.512 529 G HA2 0.589 4.518 3.960 -0.052 0.000 0.181 529 G HA3 0.589 4.518 3.960 -0.052 0.000 0.181 529 G C 0.214 175.098 174.900 -0.028 0.000 1.173 529 G CA 0.216 45.307 45.100 -0.016 0.000 0.988 529 G HN 2.131 nan 8.290 nan 0.000 0.485 530 G N -1.675 107.172 108.800 0.078 0.000 2.698 530 G HA2 -0.078 3.851 3.960 -0.052 0.000 0.233 530 G HA3 -0.078 3.851 3.960 -0.052 0.000 0.233 530 G C 0.863 175.827 174.900 0.107 0.000 1.352 530 G CA 0.821 46.013 45.100 0.152 0.000 0.879 530 G HN 1.735 nan 8.290 nan 0.000 0.567 531 W N 1.439 122.695 121.300 -0.072 0.000 2.335 531 W HA -0.001 4.628 4.660 -0.052 0.000 0.311 531 W C -0.078 176.198 176.519 -0.406 0.000 1.213 531 W CA 2.775 60.050 57.345 -0.117 0.000 1.274 531 W CB -1.654 27.857 29.460 0.086 0.000 1.148 531 W HN 0.462 nan 8.180 nan 0.000 0.498 532 P HA -0.087 nan 4.420 nan 0.000 0.218 532 P C 1.478 178.326 177.300 -0.753 0.000 1.148 532 P CA 2.723 65.031 63.100 -1.320 0.000 0.822 532 P CB -0.553 30.108 31.700 -1.732 0.000 0.784 533 G N -0.677 107.881 108.800 -0.402 0.000 3.141 533 G HA2 0.024 3.953 3.960 -0.052 0.000 0.218 533 G HA3 0.024 3.953 3.960 -0.052 0.000 0.218 533 G C 1.356 176.231 174.900 -0.042 0.000 1.170 533 G CA 0.228 45.210 45.100 -0.197 0.000 0.769 533 G HN 0.244 nan 8.290 nan 0.000 0.546 534 V N -0.530 119.428 119.914 0.073 0.000 2.324 534 V HA -0.111 3.978 4.120 -0.052 0.000 0.250 534 V C 2.659 178.900 176.094 0.245 0.000 1.060 534 V CA 2.212 64.669 62.300 0.261 0.000 1.042 534 V CB -1.248 30.780 31.823 0.341 0.000 0.650 534 V HN 0.198 nan 8.190 nan 0.000 0.450 535 G N -0.032 108.866 108.800 0.163 0.000 2.418 535 G HA2 -0.230 3.698 3.960 -0.052 0.000 0.217 535 G HA3 -0.230 3.698 3.960 -0.052 0.000 0.217 535 G C 1.637 176.595 174.900 0.097 0.000 1.158 535 G CA 1.177 46.364 45.100 0.146 0.000 0.771 535 G HN 0.567 nan 8.290 nan 0.000 0.545 536 L N 0.308 121.557 121.223 0.043 0.000 2.044 536 L HA 0.004 4.313 4.340 -0.052 0.000 0.205 536 L C 2.888 179.724 176.870 -0.058 0.000 1.075 536 L CA 0.844 55.684 54.840 -0.001 0.000 0.747 536 L CB -0.189 41.855 42.059 -0.025 0.000 0.903 536 L HN 0.107 nan 8.230 nan 0.000 0.435 537 V N -0.260 119.570 119.914 -0.141 0.000 2.343 537 V HA -0.273 3.815 4.120 -0.052 0.000 0.247 537 V C 1.612 177.407 176.094 -0.498 0.000 1.051 537 V CA 1.928 64.001 62.300 -0.378 0.000 1.036 537 V CB -0.572 30.881 31.823 -0.616 0.000 0.654 537 V HN 0.403 nan 8.190 nan 0.000 0.451 538 F N -0.788 119.173 119.950 0.018 0.000 2.639 538 F HA 0.317 4.813 4.527 -0.053 0.000 0.302 538 F C 0.510 176.318 175.800 0.014 0.000 1.097 538 F CA -0.492 57.515 58.000 0.012 0.000 1.294 538 F CB -0.049 38.953 39.000 0.003 0.000 1.027 538 F HN 0.072 nan 8.300 nan 0.000 0.550 539 D N 1.703 122.175 120.400 0.120 0.000 2.697 539 D HA -0.191 4.418 4.640 -0.052 0.000 0.238 539 D C -0.402 175.958 176.300 0.100 0.000 1.152 539 D CA 0.710 54.764 54.000 0.089 0.000 0.666 539 D CB -1.243 39.597 40.800 0.067 0.000 1.037 539 D HN 0.258 nan 8.370 nan 0.000 0.423 540 L N -0.210 121.083 121.223 0.118 0.000 2.357 540 L HA 0.481 4.789 4.340 -0.052 0.000 0.273 540 L C 1.966 178.885 176.870 0.082 0.000 1.080 540 L CA -0.095 54.803 54.840 0.097 0.000 0.803 540 L CB 1.364 43.490 42.059 0.112 0.000 1.174 540 L HN 0.117 nan 8.230 nan 0.000 0.443 541 T N -4.248 110.345 114.554 0.065 0.000 2.964 541 T HA 0.035 4.354 4.350 -0.052 0.000 0.250 541 T C 0.486 175.221 174.700 0.059 0.000 0.982 541 T CA -0.330 61.807 62.100 0.061 0.000 0.959 541 T CB 0.156 69.052 68.868 0.047 0.000 1.141 541 T HN 0.472 nan 8.240 nan 0.000 0.494 542 D N 4.290 124.721 120.400 0.050 0.000 2.434 542 D HA 0.086 4.695 4.640 -0.052 0.000 0.252 542 D C -1.089 175.249 176.300 0.065 0.000 1.185 542 D CA -1.592 52.435 54.000 0.046 0.000 0.886 542 D CB 1.752 42.569 40.800 0.028 0.000 1.148 542 D HN 0.100 nan 8.370 nan 0.000 0.483 543 P HA -0.152 nan 4.420 nan 0.000 0.219 543 P C 1.035 178.394 177.300 0.098 0.000 1.146 543 P CA 0.888 64.041 63.100 0.089 0.000 0.808 543 P CB 0.173 31.924 31.700 0.085 0.000 0.779 544 S N -1.443 114.304 115.700 0.078 0.000 2.528 544 S HA 0.294 4.733 4.470 -0.052 0.000 0.219 544 S C 1.238 175.881 174.600 0.071 0.000 0.985 544 S CA -0.073 58.174 58.200 0.078 0.000 0.914 544 S CB -0.714 62.517 63.200 0.052 0.000 0.776 544 S HN 0.189 nan 8.310 nan 0.000 0.526 545 A N 1.018 123.875 122.820 0.062 0.000 2.366 545 A HA 0.559 4.848 4.320 -0.052 0.000 0.250 545 A C 1.424 179.066 177.584 0.098 0.000 1.099 545 A CA 0.060 52.123 52.037 0.042 0.000 0.794 545 A CB -1.101 17.917 19.000 0.031 0.000 1.056 545 A HN 1.582 nan 8.150 nan 0.000 0.499 546 G N -1.025 107.814 108.800 0.065 0.000 2.273 546 G HA2 -0.068 3.861 3.960 -0.052 0.000 0.280 546 G HA3 -0.068 3.861 3.960 -0.052 0.000 0.280 546 G C 0.373 175.477 174.900 0.339 0.000 1.047 546 G CA 0.168 45.368 45.100 0.167 0.000 0.869 546 G HN 1.772 nan 8.290 nan 0.000 0.502 547 L N -3.073 118.253 121.223 0.170 0.000 3.843 547 L HA -0.243 4.066 4.340 -0.052 0.000 0.411 547 L C 1.986 179.110 176.870 0.424 0.000 1.205 547 L CA 1.116 56.113 54.840 0.261 0.000 0.945 547 L CB -1.465 40.814 42.059 0.367 0.000 1.929 547 L HN 2.110 nan 8.230 nan 0.000 0.934 548 G N -1.981 106.982 108.800 0.272 0.000 2.176 548 G HA2 -0.222 3.707 3.960 -0.052 0.000 0.253 548 G HA3 -0.222 3.707 3.960 -0.052 0.000 0.253 548 G C 0.810 175.832 174.900 0.204 0.000 0.979 548 G CA 0.566 45.800 45.100 0.222 0.000 0.641 548 G HN 0.969 nan 8.290 nan 0.000 0.530 549 A N -0.327 122.645 122.820 0.253 0.000 2.030 549 A HA 0.524 4.812 4.320 -0.052 0.000 0.215 549 A C 2.464 180.214 177.584 0.277 0.000 1.164 549 A CA 1.926 54.082 52.037 0.199 0.000 0.697 549 A CB -0.174 18.844 19.000 0.030 0.000 0.827 549 A HN 1.004 nan 8.150 nan 0.000 0.457 550 V N 0.225 120.276 119.914 0.228 0.000 2.282 550 V HA -0.260 3.829 4.120 -0.052 0.000 0.249 550 V C 2.812 179.017 176.094 0.185 0.000 1.057 550 V CA 2.211 64.632 62.300 0.201 0.000 1.032 550 V CB -1.352 30.562 31.823 0.152 0.000 0.645 550 V HN 0.584 nan 8.190 nan 0.000 0.447 551 G N -0.715 108.175 108.800 0.151 0.000 2.418 551 G HA2 -0.195 3.734 3.960 -0.052 0.000 0.217 551 G HA3 -0.195 3.734 3.960 -0.052 0.000 0.217 551 G C 1.760 176.718 174.900 0.096 0.000 1.158 551 G CA 0.998 46.171 45.100 0.121 0.000 0.771 551 G HN 0.632 nan 8.290 nan 0.000 0.545 552 A N 0.068 122.925 122.820 0.063 0.000 1.972 552 A HA 0.198 4.487 4.320 -0.052 0.000 0.219 552 A C 1.611 179.019 177.584 -0.294 0.000 1.169 552 A CA 0.878 52.837 52.037 -0.130 0.000 0.635 552 A CB -0.342 18.512 19.000 -0.243 0.000 0.810 552 A HN 0.327 nan 8.150 nan 0.000 0.446 553 F N -0.162 119.857 119.950 0.115 0.000 2.750 553 F HA 0.198 4.694 4.527 -0.052 0.000 0.297 553 F C 1.836 177.724 175.800 0.147 0.000 1.138 553 F CA -0.082 58.011 58.000 0.154 0.000 1.346 553 F CB 0.123 39.153 39.000 0.050 0.000 0.965 553 F HN 0.301 nan 8.300 nan 0.000 0.514 554 R N 0.355 120.992 120.500 0.227 0.000 2.159 554 R HA -0.147 4.162 4.340 -0.052 0.000 0.237 554 R C 0.999 177.421 176.300 0.203 0.000 1.131 554 R CA 1.834 58.044 56.100 0.183 0.000 0.982 554 R CB -0.582 29.797 30.300 0.131 0.000 0.868 554 R HN 0.336 nan 8.270 nan 0.000 0.453 555 E N 0.609 120.978 120.200 0.281 0.000 2.481 555 E HA -0.046 4.273 4.350 -0.052 0.000 0.195 555 E C 1.578 178.448 176.600 0.450 0.000 1.047 555 E CA 0.004 56.613 56.400 0.349 0.000 0.867 555 E CB 0.100 30.035 29.700 0.392 0.000 0.858 555 E HN 0.180 nan 8.360 nan 0.000 0.513 556 L N 2.020 123.427 121.223 0.306 0.000 2.079 556 L HA -0.247 4.061 4.340 -0.052 0.000 0.210 556 L C 2.386 179.306 176.870 0.083 0.000 1.081 556 L CA 1.903 56.745 54.840 0.003 0.000 0.752 556 L CB -0.447 41.520 42.059 -0.152 0.000 0.896 556 L HN 0.143 nan 8.230 nan 0.000 0.433 557 Q N -1.701 118.155 119.800 0.093 0.000 2.508 557 Q HA -0.182 4.126 4.340 -0.052 0.000 0.214 557 Q C 1.171 177.200 176.000 0.049 0.000 0.979 557 Q CA 1.829 57.666 55.803 0.056 0.000 0.911 557 Q CB -0.760 28.008 28.738 0.050 0.000 0.969 557 Q HN 0.662 nan 8.270 nan 0.000 0.504 558 N N -0.563 118.181 118.700 0.073 0.000 2.336 558 N HA 0.032 4.740 4.740 -0.052 0.000 0.189 558 N C 0.740 176.130 175.510 -0.199 0.000 1.113 558 N CA 0.130 53.147 53.050 -0.055 0.000 0.858 558 N CB 0.329 38.768 38.487 -0.080 0.000 0.970 558 N HN 0.343 nan 8.380 nan 0.000 0.471 559 H N -1.782 117.323 119.070 0.058 0.000 3.205 559 H HA 0.210 4.735 4.556 -0.052 0.000 0.252 559 H C 0.215 175.541 175.328 -0.003 0.000 1.015 559 H CA 0.566 56.650 56.048 0.060 0.000 1.192 559 H CB 1.402 31.241 29.762 0.128 0.000 1.474 559 H HN -0.022 nan 8.280 nan 0.000 0.484 560 T N 0.365 114.967 114.554 0.079 0.000 2.802 560 T HA 0.339 4.657 4.350 -0.052 0.000 0.311 560 T C -1.426 173.269 174.700 -0.007 0.000 1.405 560 T CA -0.733 61.373 62.100 0.011 0.000 1.016 560 T CB 2.489 71.352 68.868 -0.009 0.000 1.352 560 T HN -0.029 nan 8.240 nan 0.000 0.498 561 Q N 1.151 120.941 119.800 -0.017 0.000 2.633 561 Q HA 0.541 4.850 4.340 -0.052 0.000 0.292 561 Q C -0.190 175.803 176.000 -0.012 0.000 1.089 561 Q CA -0.923 54.870 55.803 -0.017 0.000 0.811 561 Q CB 1.803 30.530 28.738 -0.018 0.000 1.472 561 Q HN 0.718 nan 8.270 nan 0.000 0.464 562 M N -0.068 119.523 119.600 -0.014 0.000 2.167 562 M HA 0.466 4.914 4.480 -0.052 0.000 0.300 562 M C 0.562 176.873 176.300 0.019 0.000 1.171 562 M CA 0.487 55.785 55.300 -0.003 0.000 1.171 562 M CB 0.416 33.004 32.600 -0.021 0.000 1.396 562 M HN 0.798 nan 8.290 nan 0.000 0.466 563 G N -0.754 108.065 108.800 0.031 0.000 2.489 563 G HA2 0.636 4.565 3.960 -0.052 0.000 0.305 563 G HA3 0.636 4.565 3.960 -0.052 0.000 0.305 563 G C -1.568 173.248 174.900 -0.141 0.000 1.311 563 G CA -0.217 44.911 45.100 0.047 0.000 0.813 563 G HN 0.951 nan 8.290 nan 0.000 0.480 564 G N -1.218 107.372 108.800 -0.351 0.000 2.078 564 G HA2 0.807 4.735 3.960 -0.052 0.000 0.297 564 G HA3 0.807 4.735 3.960 -0.052 0.000 0.297 564 G C -0.215 174.081 174.900 -1.007 0.000 1.370 564 G CA 0.800 45.241 45.100 -1.098 0.000 1.222 564 G HN 2.029 nan 8.290 nan 0.000 0.586 565 G N -0.352 107.618 108.800 -1.383 0.000 2.325 565 G HA2 0.660 4.589 3.960 -0.052 0.000 0.295 565 G HA3 0.660 4.589 3.960 -0.052 0.000 0.295 565 G C -2.218 172.165 174.900 -0.862 0.000 1.274 565 G CA -0.248 44.214 45.100 -1.064 0.000 0.857 565 G HN 1.599 nan 8.290 nan 0.000 0.499 566 L N -0.301 120.759 121.223 -0.271 0.000 2.408 566 L HA 0.913 5.222 4.340 -0.052 0.000 0.268 566 L C -0.611 176.312 176.870 0.089 0.000 0.986 566 L CA -0.674 54.151 54.840 -0.026 0.000 0.820 566 L CB 1.981 44.039 42.059 -0.001 0.000 1.303 566 L HN 0.665 nan 8.230 nan 0.000 0.411 567 M N 4.692 124.328 119.600 0.060 0.000 2.393 567 M HA 0.611 5.060 4.480 -0.052 0.000 0.316 567 M C -1.374 174.655 176.300 -0.451 0.000 1.087 567 M CA -0.843 54.332 55.300 -0.208 0.000 0.937 567 M CB 2.233 34.773 32.600 -0.099 0.000 1.668 567 M HN 0.386 nan 8.290 nan 0.000 0.438 568 V N 3.312 122.702 119.914 -0.874 0.000 2.680 568 V HA 0.632 4.721 4.120 -0.052 0.000 0.309 568 V C -1.047 174.560 176.094 -0.812 0.000 1.052 568 V CA -0.532 61.310 62.300 -0.762 0.000 0.908 568 V CB 2.081 33.189 31.823 -1.192 0.000 1.001 568 V HN 0.658 nan 8.190 nan 0.000 0.431 569 F N 1.548 121.354 119.950 -0.241 0.000 2.593 569 F HA 0.881 5.376 4.527 -0.053 0.000 0.320 569 F C 0.350 176.013 175.800 -0.228 0.000 1.060 569 F CA -0.395 57.482 58.000 -0.204 0.000 0.940 569 F CB 2.370 41.245 39.000 -0.209 0.000 1.268 569 F HN 0.631 nan 8.300 nan 0.000 0.475 570 S N 0.257 115.926 115.700 -0.053 0.000 2.655 570 S HA 0.674 5.112 4.470 -0.052 0.000 0.266 570 S C -1.515 172.975 174.600 -0.184 0.000 1.149 570 S CA -1.112 56.926 58.200 -0.269 0.000 0.818 570 S CB 0.667 63.520 63.200 -0.579 0.000 1.130 570 S HN 0.581 nan 8.310 nan 0.000 0.476 571 L N 0.000 121.090 121.223 -0.222 0.000 2.949 571 L HA 0.000 4.309 4.340 -0.052 0.000 0.249 571 L CA 0.000 54.758 54.840 -0.137 0.000 0.813 571 L CB 0.000 41.976 42.059 -0.138 0.000 0.961 571 L HN 0.000 nan 8.230 nan 0.000 0.502