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 2ad6_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 0.000 176.343 176.300 0.072 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 A N 0.000 122.855 122.820 0.058 0.000 1.933 2 A HA -0.147 4.147 4.320 -0.043 0.000 0.218 2 A C 1.695 179.330 177.584 0.086 0.000 1.175 2 A CA 2.680 54.760 52.037 0.071 0.000 0.628 2 A CB -0.980 18.051 19.000 0.052 0.000 0.814 2 A HN 0.630 nan 8.150 nan 0.000 0.444 3 D N -0.698 119.748 120.400 0.077 0.000 2.117 3 D HA -0.135 4.479 4.640 -0.043 0.000 0.198 3 D C 1.759 178.168 176.300 0.183 0.000 0.982 3 D CA 1.215 55.283 54.000 0.114 0.000 0.828 3 D CB -0.178 40.673 40.800 0.086 0.000 0.967 3 D HN 0.244 nan 8.370 nan 0.000 0.464 4 L N 0.645 121.971 121.223 0.171 0.000 2.046 4 L HA -0.122 4.192 4.340 -0.043 0.000 0.208 4 L C 1.467 178.420 176.870 0.139 0.000 1.077 4 L CA 1.897 56.857 54.840 0.201 0.000 0.747 4 L CB -0.792 41.357 42.059 0.151 0.000 0.896 4 L HN -0.019 nan 8.230 nan 0.000 0.432 5 D N -0.173 120.330 120.400 0.171 0.000 2.123 5 D HA -0.259 4.355 4.640 -0.043 0.000 0.196 5 D C 2.097 178.458 176.300 0.102 0.000 0.992 5 D CA 1.526 55.629 54.000 0.173 0.000 0.833 5 D CB -0.082 40.825 40.800 0.179 0.000 0.954 5 D HN 0.451 nan 8.370 nan 0.000 0.455 6 K N 0.386 120.843 120.400 0.095 0.000 2.063 6 K HA -0.180 4.114 4.320 -0.043 0.000 0.208 6 K C 2.024 178.653 176.600 0.049 0.000 1.048 6 K CA 1.107 57.437 56.287 0.073 0.000 0.928 6 K CB 0.188 32.735 32.500 0.079 0.000 0.713 6 K HN -0.051 nan 8.250 nan 0.000 0.442 7 Q N 0.319 120.142 119.800 0.039 0.000 2.079 7 Q HA -0.088 4.226 4.340 -0.043 0.000 0.200 7 Q C 2.241 178.217 176.000 -0.040 0.000 0.974 7 Q CA 1.075 56.865 55.803 -0.023 0.000 0.840 7 Q CB -0.236 28.436 28.738 -0.110 0.000 0.898 7 Q HN 0.200 nan 8.270 nan 0.000 0.430 8 V N 2.284 122.166 119.914 -0.053 0.000 2.392 8 V HA -0.217 3.877 4.120 -0.043 0.000 0.249 8 V C 1.415 177.488 176.094 -0.033 0.000 1.059 8 V CA 1.604 63.844 62.300 -0.099 0.000 1.051 8 V CB -0.411 31.322 31.823 -0.151 0.000 0.658 8 V HN 0.359 nan 8.190 nan 0.000 0.455 9 N N -0.526 118.180 118.700 0.010 0.000 2.383 9 N HA 0.011 4.725 4.740 -0.043 0.000 0.192 9 N C 0.437 175.967 175.510 0.032 0.000 1.141 9 N CA 0.228 53.294 53.050 0.028 0.000 0.851 9 N CB 0.248 38.762 38.487 0.044 0.000 0.976 9 N HN 0.396 nan 8.380 nan 0.000 0.465 10 T N 1.088 115.659 114.554 0.028 0.000 2.733 10 T HA 0.414 4.738 4.350 -0.043 0.000 0.294 10 T C 0.364 175.098 174.700 0.057 0.000 0.956 10 T CA -0.636 61.489 62.100 0.042 0.000 0.987 10 T CB 1.335 70.226 68.868 0.039 0.000 0.920 10 T HN 0.131 nan 8.240 nan 0.000 0.470 11 A N 2.628 125.485 122.820 0.062 0.000 2.548 11 A HA 0.497 4.791 4.320 -0.043 0.000 0.247 11 A C 1.613 179.259 177.584 0.105 0.000 1.067 11 A CA 0.385 52.467 52.037 0.075 0.000 0.757 11 A CB -0.770 18.268 19.000 0.062 0.000 0.996 11 A HN 1.551 nan 8.150 nan 0.000 0.504 12 G N 0.743 109.622 108.800 0.132 0.000 2.176 12 G HA2 0.137 4.071 3.960 -0.043 0.000 0.253 12 G HA3 0.137 4.071 3.960 -0.043 0.000 0.253 12 G C 0.566 175.615 174.900 0.248 0.000 0.979 12 G CA 0.580 45.792 45.100 0.188 0.000 0.641 12 G HN 2.150 nan 8.290 nan 0.000 0.530 13 A N -0.358 122.575 122.820 0.188 0.000 2.271 13 A HA 0.684 4.978 4.320 -0.043 0.000 0.288 13 A C -0.020 177.720 177.584 0.259 0.000 1.094 13 A CA 0.014 52.154 52.037 0.173 0.000 0.828 13 A CB 0.668 19.706 19.000 0.064 0.000 1.091 13 A HN 1.227 nan 8.150 nan 0.000 0.493 14 W N 3.286 124.586 121.300 -0.001 0.000 2.073 14 W HA 0.318 4.954 4.660 -0.041 0.000 0.295 14 W C -2.747 173.756 176.519 -0.028 0.000 1.005 14 W CA -1.483 55.868 57.345 0.009 0.000 1.451 14 W CB 2.046 31.538 29.460 0.055 0.000 1.515 14 W HN 0.637 nan 8.180 nan 0.000 0.341 15 P HA 0.131 nan 4.420 nan 0.000 0.251 15 P C 0.184 177.371 177.300 -0.189 0.000 1.223 15 P CA 0.728 63.719 63.100 -0.182 0.000 0.796 15 P CB 1.340 32.907 31.700 -0.222 0.000 1.068 16 I N -0.658 119.684 120.570 -0.379 0.000 2.499 16 I HA 0.331 4.475 4.170 -0.043 0.000 0.288 16 I C 1.424 177.388 176.117 -0.256 0.000 1.048 16 I CA -1.014 60.114 61.300 -0.287 0.000 1.062 16 I CB 2.154 39.948 38.000 -0.342 0.000 1.238 16 I HN -0.292 nan 8.210 nan 0.000 0.426 17 A N 3.628 126.524 122.820 0.126 0.000 1.927 17 A HA -0.202 4.092 4.320 -0.043 0.000 0.220 17 A C 1.919 179.718 177.584 0.358 0.000 1.185 17 A CA 2.658 54.928 52.037 0.388 0.000 0.639 17 A CB -0.887 18.430 19.000 0.529 0.000 0.820 17 A HN 0.818 nan 8.150 nan 0.000 0.451 18 T N -4.388 110.301 114.554 0.225 0.000 3.169 18 T HA 0.428 4.752 4.350 -0.043 0.000 0.250 18 T C 1.342 176.160 174.700 0.198 0.000 1.111 18 T CA 0.962 63.191 62.100 0.215 0.000 1.010 18 T CB 0.138 69.150 68.868 0.240 0.000 0.984 18 T HN 1.741 nan 8.240 nan 0.000 0.537 19 G N -0.168 108.473 108.800 -0.264 0.000 2.195 19 G HA2 0.203 4.137 3.960 -0.043 0.000 0.246 19 G HA3 0.203 4.137 3.960 -0.043 0.000 0.246 19 G C 0.495 175.145 174.900 -0.416 0.000 0.984 19 G CA -0.369 44.318 45.100 -0.689 0.000 0.633 19 G HN 1.645 nan 8.290 nan 0.000 0.525 20 G N -2.518 106.152 108.800 -0.217 0.000 2.320 20 G HA2 0.490 4.424 3.960 -0.043 0.000 0.297 20 G HA3 0.490 4.424 3.960 -0.043 0.000 0.297 20 G C 0.070 175.001 174.900 0.053 0.000 1.344 20 G CA 0.309 45.300 45.100 -0.181 0.000 0.851 20 G HN 0.411 nan 8.290 nan 0.000 0.567 21 Y N -0.310 120.118 120.300 0.213 0.000 2.224 21 Y HA -0.023 4.501 4.550 -0.044 0.000 0.289 21 Y C 2.514 178.792 175.900 0.630 0.000 1.146 21 Y CA 1.894 60.271 58.100 0.462 0.000 1.182 21 Y CB -0.385 38.336 38.460 0.435 0.000 0.983 21 Y HN 0.568 nan 8.280 nan 0.000 0.524 22 Y N -0.678 119.856 120.300 0.391 0.000 2.583 22 Y HA -0.032 4.492 4.550 -0.045 0.000 0.293 22 Y C 1.062 177.105 175.900 0.238 0.000 1.157 22 Y CA 0.144 58.407 58.100 0.273 0.000 1.315 22 Y CB -0.031 38.536 38.460 0.179 0.000 1.021 22 Y HN -0.098 nan 8.280 nan 0.000 0.536 23 S N 0.789 116.743 115.700 0.422 0.000 3.614 23 S HA -0.275 4.169 4.470 -0.043 0.000 0.360 23 S C 0.764 175.533 174.600 0.282 0.000 1.023 23 S CA 0.586 58.981 58.200 0.326 0.000 1.114 23 S CB -1.429 61.971 63.200 0.332 0.000 0.907 23 S HN 0.634 nan 8.310 nan 0.000 0.470 24 Q N -0.014 119.970 119.800 0.307 0.000 2.451 24 Q HA 0.052 4.366 4.340 -0.043 0.000 0.206 24 Q C 0.682 176.934 176.000 0.421 0.000 0.947 24 Q CA 0.086 56.094 55.803 0.341 0.000 0.937 24 Q CB 0.048 29.017 28.738 0.386 0.000 1.025 24 Q HN 0.826 nan 8.270 nan 0.000 0.511 25 H N 1.701 120.925 119.070 0.257 0.000 2.506 25 H HA -0.174 4.356 4.556 -0.044 0.000 0.323 25 H C -0.808 174.781 175.328 0.434 0.000 1.076 25 H CA 0.955 57.203 56.048 0.333 0.000 1.108 25 H CB -1.232 28.707 29.762 0.295 0.000 1.569 25 H HN 0.592 nan 8.280 nan 0.000 0.399 26 N N -0.571 118.322 118.700 0.321 0.000 3.038 26 N HA 0.563 5.277 4.740 -0.043 0.000 0.307 26 N C -1.242 174.438 175.510 0.283 0.000 1.441 26 N CA -0.626 52.628 53.050 0.341 0.000 0.772 26 N CB 2.695 41.454 38.487 0.453 0.000 1.651 26 N HN 0.132 nan 8.380 nan 0.000 0.593 27 S N -0.602 115.233 115.700 0.225 0.000 2.533 27 S HA 0.408 4.852 4.470 -0.043 0.000 0.271 27 S C -2.556 172.110 174.600 0.111 0.000 1.143 27 S CA -1.117 57.186 58.200 0.173 0.000 0.891 27 S CB 1.909 65.201 63.200 0.152 0.000 1.105 27 S HN 0.556 nan 8.310 nan 0.000 0.468 28 P HA 0.193 nan 4.420 nan 0.000 0.249 28 P C 0.032 177.359 177.300 0.045 0.000 1.229 28 P CA -0.000 63.149 63.100 0.083 0.000 0.788 28 P CB -0.053 31.698 31.700 0.085 0.000 1.072 29 L N 0.690 121.932 121.223 0.031 0.000 2.534 29 L HA 0.168 4.483 4.340 -0.043 0.000 0.271 29 L C 1.315 178.169 176.870 -0.026 0.000 1.178 29 L CA -0.166 54.674 54.840 -0.001 0.000 0.907 29 L CB 0.297 42.345 42.059 -0.018 0.000 1.164 29 L HN -0.023 nan 8.230 nan 0.000 0.482 30 A N 2.837 125.644 122.820 -0.022 0.000 2.571 30 A HA 0.072 4.366 4.320 -0.043 0.000 0.274 30 A C 1.598 179.160 177.584 -0.037 0.000 1.196 30 A CA -0.323 51.698 52.037 -0.027 0.000 0.957 30 A CB 0.182 19.177 19.000 -0.008 0.000 1.150 30 A HN 0.863 nan 8.150 nan 0.000 0.539 31 Q N 0.149 119.917 119.800 -0.053 0.000 2.096 31 Q HA -0.072 4.242 4.340 -0.043 0.000 0.204 31 Q C 0.064 176.022 176.000 -0.071 0.000 0.982 31 Q CA 1.223 56.986 55.803 -0.067 0.000 0.850 31 Q CB -0.116 28.565 28.738 -0.096 0.000 0.901 31 Q HN 0.673 nan 8.270 nan 0.000 0.422 32 I N 2.382 122.909 120.570 -0.071 0.000 2.352 32 I HA 0.131 4.275 4.170 -0.043 0.000 0.290 32 I C -0.408 175.693 176.117 -0.028 0.000 1.036 32 I CA -0.666 60.605 61.300 -0.048 0.000 1.336 32 I CB 0.734 38.731 38.000 -0.004 0.000 1.407 32 I HN 0.309 nan 8.210 nan 0.000 0.497 33 N N 4.576 123.245 118.700 -0.053 0.000 3.102 33 N HA 0.368 5.082 4.740 -0.043 0.000 0.299 33 N C 0.038 175.494 175.510 -0.090 0.000 1.482 33 N CA -1.038 51.974 53.050 -0.063 0.000 0.785 33 N CB 0.701 39.162 38.487 -0.044 0.000 1.680 33 N HN 0.211 nan 8.380 nan 0.000 0.594 34 K N -0.429 119.920 120.400 -0.085 0.000 2.103 34 K HA -0.156 4.138 4.320 -0.043 0.000 0.207 34 K C 1.538 178.096 176.600 -0.071 0.000 1.048 34 K CA 1.981 58.213 56.287 -0.092 0.000 0.930 34 K CB -0.329 32.128 32.500 -0.073 0.000 0.716 34 K HN 0.679 nan 8.250 nan 0.000 0.444 35 S N 1.420 117.088 115.700 -0.053 0.000 2.428 35 S HA -0.094 4.350 4.470 -0.043 0.000 0.230 35 S C 1.376 175.953 174.600 -0.038 0.000 1.014 35 S CA 1.243 59.420 58.200 -0.039 0.000 0.957 35 S CB -0.258 62.924 63.200 -0.030 0.000 0.784 35 S HN 0.430 nan 8.310 nan 0.000 0.499 36 N N 0.167 118.837 118.700 -0.049 0.000 2.159 36 N HA 0.174 4.888 4.740 -0.043 0.000 0.217 36 N C 1.046 176.515 175.510 -0.069 0.000 1.223 36 N CA 0.248 53.269 53.050 -0.047 0.000 0.896 36 N CB -0.118 38.340 38.487 -0.048 0.000 1.064 36 N HN 0.203 nan 8.380 nan 0.000 0.518 37 V N 1.881 121.734 119.914 -0.101 0.000 2.568 37 V HA -0.262 3.832 4.120 -0.043 0.000 0.253 37 V C 2.152 178.169 176.094 -0.128 0.000 1.072 37 V CA 2.265 64.454 62.300 -0.185 0.000 1.084 37 V CB -0.549 31.117 31.823 -0.263 0.000 0.676 37 V HN 0.578 nan 8.190 nan 0.000 0.469 38 K N -0.280 120.133 120.400 0.021 0.000 2.280 38 K HA -0.145 4.149 4.320 -0.043 0.000 0.202 38 K C 1.312 178.026 176.600 0.189 0.000 1.047 38 K CA 1.863 58.253 56.287 0.171 0.000 0.942 38 K CB -0.447 32.113 32.500 0.099 0.000 0.739 38 K HN 0.460 nan 8.250 nan 0.000 0.457 39 N N 1.181 119.923 118.700 0.070 0.000 2.336 39 N HA 0.045 4.759 4.740 -0.043 0.000 0.189 39 N C -0.344 175.200 175.510 0.056 0.000 1.113 39 N CA 0.037 53.130 53.050 0.071 0.000 0.858 39 N CB 0.447 38.947 38.487 0.023 0.000 0.970 39 N HN -0.024 nan 8.380 nan 0.000 0.471 40 V N 2.459 122.351 119.914 -0.037 0.000 2.655 40 V HA 0.024 4.118 4.120 -0.043 0.000 0.300 40 V C 0.555 176.788 176.094 0.232 0.000 1.044 40 V CA 0.209 62.440 62.300 -0.116 0.000 1.095 40 V CB 0.481 31.918 31.823 -0.643 0.000 0.952 40 V HN 0.308 nan 8.190 nan 0.000 0.485 41 K N 3.582 124.105 120.400 0.206 0.000 2.466 41 K HA 0.868 5.163 4.320 -0.043 0.000 0.260 41 K C -0.724 175.990 176.600 0.191 0.000 1.011 41 K CA -0.929 55.528 56.287 0.284 0.000 0.871 41 K CB 2.029 34.627 32.500 0.164 0.000 1.404 41 K HN 0.592 nan 8.250 nan 0.000 0.450 42 A N 0.454 123.257 122.820 -0.028 0.000 2.488 42 A HA 0.442 4.736 4.320 -0.043 0.000 0.249 42 A C 0.793 178.229 177.584 -0.246 0.000 1.083 42 A CA 0.305 52.050 52.037 -0.485 0.000 0.768 42 A CB 0.235 18.842 19.000 -0.655 0.000 1.017 42 A HN 0.890 nan 8.150 nan 0.000 0.496 43 A N 3.357 126.006 122.820 -0.286 0.000 1.920 43 A HA 0.526 4.820 4.320 -0.043 0.000 0.209 43 A C 0.663 178.337 177.584 0.150 0.000 1.229 43 A CA 1.125 53.169 52.037 0.013 0.000 0.671 43 A CB 0.010 19.117 19.000 0.180 0.000 0.886 43 A HN 1.485 nan 8.150 nan 0.000 0.461 44 W N -2.197 119.007 121.300 -0.160 0.000 2.926 44 W HA 0.561 5.194 4.660 -0.044 0.000 0.361 44 W C -1.126 175.312 176.519 -0.135 0.000 1.195 44 W CA -0.124 57.150 57.345 -0.120 0.000 1.177 44 W CB 0.139 29.552 29.460 -0.078 0.000 1.453 44 W HN 0.537 nan 8.180 nan 0.000 0.571 45 S N 0.302 116.185 115.700 0.305 0.000 2.638 45 S HA 0.889 5.333 4.470 -0.043 0.000 0.274 45 S C -1.856 173.004 174.600 0.433 0.000 1.157 45 S CA -0.716 57.593 58.200 0.181 0.000 0.826 45 S CB 3.154 66.397 63.200 0.072 0.000 1.139 45 S HN 0.872 nan 8.310 nan 0.000 0.474 46 F N 1.096 121.133 119.950 0.145 0.000 2.630 46 F HA 0.625 5.126 4.527 -0.042 0.000 0.325 46 F C -0.516 175.261 175.800 -0.038 0.000 1.184 46 F CA -0.213 57.833 58.000 0.077 0.000 1.011 46 F CB 1.928 41.008 39.000 0.133 0.000 1.268 46 F HN 0.812 nan 8.300 nan 0.000 0.480 47 S N 2.594 117.903 115.700 -0.652 0.000 2.562 47 S HA 0.332 4.776 4.470 -0.043 0.000 0.275 47 S C 1.083 175.171 174.600 -0.853 0.000 1.281 47 S CA 0.220 58.096 58.200 -0.540 0.000 1.045 47 S CB 1.158 64.159 63.200 -0.331 0.000 0.962 47 S HN 0.835 nan 8.310 nan 0.000 0.503 48 T N 1.248 115.534 114.554 -0.446 0.000 3.081 48 T HA 0.265 4.589 4.350 -0.043 0.000 0.255 48 T C 1.449 176.059 174.700 -0.150 0.000 1.113 48 T CA 0.648 62.598 62.100 -0.249 0.000 1.082 48 T CB -0.480 68.492 68.868 0.172 0.000 0.939 48 T HN 1.579 nan 8.240 nan 0.000 0.506 49 G N 0.517 109.212 108.800 -0.175 0.000 2.143 49 G HA2 -0.179 3.755 3.960 -0.043 0.000 0.248 49 G HA3 -0.179 3.755 3.960 -0.043 0.000 0.248 49 G C -0.035 174.872 174.900 0.012 0.000 0.991 49 G CA 0.099 45.149 45.100 -0.083 0.000 0.689 49 G HN 0.799 nan 8.290 nan 0.000 0.522 50 V N 0.242 120.192 119.914 0.059 0.000 2.876 50 V HA 0.753 4.847 4.120 -0.043 0.000 0.312 50 V C 0.760 176.955 176.094 0.169 0.000 1.085 50 V CA -0.975 61.409 62.300 0.140 0.000 0.945 50 V CB 2.125 34.080 31.823 0.219 0.000 1.017 50 V HN 0.232 nan 8.190 nan 0.000 0.428 51 L N 1.566 122.881 121.223 0.153 0.000 2.902 51 L HA 0.676 4.990 4.340 -0.043 0.000 0.229 51 L C 0.432 177.423 176.870 0.201 0.000 1.324 51 L CA -0.746 54.166 54.840 0.120 0.000 1.230 51 L CB 0.576 42.657 42.059 0.037 0.000 2.134 51 L HN 0.823 nan 8.230 nan 0.000 0.567 52 N N -1.027 117.730 118.700 0.095 0.000 6.584 52 N HA -0.148 4.566 4.740 -0.043 0.000 0.411 52 N C -0.350 175.281 175.510 0.202 0.000 0.981 52 N CA 0.807 53.903 53.050 0.075 0.000 1.762 52 N CB -0.546 37.983 38.487 0.071 0.000 0.760 52 N HN 0.854 nan 8.380 nan 0.000 0.447 53 G N 0.112 109.004 108.800 0.154 0.000 2.340 53 G HA2 0.231 4.165 3.960 -0.043 0.000 0.245 53 G HA3 0.231 4.165 3.960 -0.043 0.000 0.245 53 G C -0.428 174.601 174.900 0.216 0.000 1.294 53 G CA 0.287 45.510 45.100 0.204 0.000 0.896 53 G HN 0.504 nan 8.290 nan 0.000 0.522 54 H N 1.651 120.785 119.070 0.106 0.000 2.643 54 H HA 0.272 4.802 4.556 -0.043 0.000 0.259 54 H C 0.507 175.933 175.328 0.162 0.000 1.298 54 H CA -0.351 55.742 56.048 0.075 0.000 1.301 54 H CB 0.537 30.276 29.762 -0.039 0.000 1.422 54 H HN 0.619 nan 8.280 nan 0.000 0.521 55 E N 0.988 121.361 120.200 0.289 0.000 2.359 55 E HA 0.489 4.813 4.350 -0.043 0.000 0.255 55 E C 0.807 177.708 176.600 0.501 0.000 1.191 55 E CA -0.102 56.542 56.400 0.406 0.000 0.952 55 E CB 0.912 30.876 29.700 0.441 0.000 1.152 55 E HN 0.704 nan 8.360 nan 0.000 0.496 56 G N -0.359 108.778 108.800 0.562 0.000 2.645 56 G HA2 0.044 3.978 3.960 -0.043 0.000 0.239 56 G HA3 0.044 3.978 3.960 -0.043 0.000 0.239 56 G C -0.749 174.462 174.900 0.520 0.000 1.331 56 G CA -0.404 45.067 45.100 0.620 0.000 0.890 56 G HN 0.906 nan 8.290 nan 0.000 0.572 57 A N -0.412 122.731 122.820 0.538 0.000 2.610 57 A HA 0.925 5.219 4.320 -0.043 0.000 0.291 57 A C -2.712 175.104 177.584 0.387 0.000 1.086 57 A CA -0.036 52.226 52.037 0.376 0.000 0.677 57 A CB 1.733 20.900 19.000 0.278 0.000 1.278 57 A HN 1.113 nan 8.150 nan 0.000 0.414 58 P HA 0.500 nan 4.420 nan 0.000 0.274 58 P C -0.851 176.594 177.300 0.242 0.000 1.246 58 P CA -0.149 63.085 63.100 0.224 0.000 0.795 58 P CB 0.683 32.428 31.700 0.075 0.000 1.006 59 L N 0.290 121.669 121.223 0.260 0.000 2.334 59 L HA 0.538 4.852 4.340 -0.043 0.000 0.272 59 L C -0.165 176.812 176.870 0.178 0.000 1.020 59 L CA -1.190 53.838 54.840 0.313 0.000 0.812 59 L CB 1.982 44.197 42.059 0.260 0.000 1.264 59 L HN 0.075 nan 8.230 nan 0.000 0.439 60 V N 3.939 123.940 119.914 0.145 0.000 2.443 60 V HA 0.429 4.523 4.120 -0.043 0.000 0.293 60 V C -0.465 175.628 176.094 -0.001 0.000 1.021 60 V CA -0.401 61.882 62.300 -0.028 0.000 0.848 60 V CB 2.031 33.741 31.823 -0.189 0.000 0.998 60 V HN 0.393 nan 8.190 nan 0.000 0.424 61 I N 4.473 125.038 120.570 -0.008 0.000 2.410 61 I HA 0.645 4.789 4.170 -0.043 0.000 0.286 61 I C 0.994 177.094 176.117 -0.028 0.000 1.009 61 I CA 0.363 61.601 61.300 -0.103 0.000 1.111 61 I CB 0.642 38.506 38.000 -0.226 0.000 1.262 61 I HN 0.820 nan 8.210 nan 0.000 0.443 62 G N 6.955 115.746 108.800 -0.014 0.000 2.591 62 G HA2 -0.321 3.613 3.960 -0.043 0.000 0.298 62 G HA3 -0.321 3.613 3.960 -0.043 0.000 0.298 62 G C 0.344 175.267 174.900 0.039 0.000 1.195 62 G CA 0.742 45.862 45.100 0.033 0.000 0.989 62 G HN 0.724 nan 8.290 nan 0.000 0.551 63 D N 0.072 120.487 120.400 0.026 0.000 2.388 63 D HA 0.332 4.946 4.640 -0.043 0.000 0.221 63 D C 0.873 177.042 176.300 -0.217 0.000 1.133 63 D CA 0.067 54.052 54.000 -0.024 0.000 0.831 63 D CB 0.046 40.906 40.800 0.101 0.000 0.962 63 D HN 0.335 nan 8.370 nan 0.000 0.502 64 M N 0.826 120.302 119.600 -0.206 0.000 2.436 64 M HA 0.422 4.876 4.480 -0.043 0.000 0.331 64 M C -0.569 175.427 176.300 -0.508 0.000 1.135 64 M CA -0.577 54.496 55.300 -0.379 0.000 0.987 64 M CB 2.284 34.715 32.600 -0.282 0.000 1.687 64 M HN 0.041 nan 8.290 nan 0.000 0.445 65 M N 2.567 121.738 119.600 -0.714 0.000 2.456 65 M HA 0.515 4.969 4.480 -0.043 0.000 0.324 65 M C -2.066 173.735 176.300 -0.831 0.000 1.124 65 M CA -0.470 54.471 55.300 -0.598 0.000 0.959 65 M CB 2.090 34.411 32.600 -0.465 0.000 1.692 65 M HN 0.600 nan 8.290 nan 0.000 0.444 66 Y N 3.243 123.435 120.300 -0.181 0.000 2.326 66 Y HA 0.561 5.088 4.550 -0.039 0.000 0.331 66 Y C -0.589 175.284 175.900 -0.044 0.000 0.962 66 Y CA -0.822 57.181 58.100 -0.160 0.000 1.167 66 Y CB 1.664 40.070 38.460 -0.091 0.000 1.148 66 Y HN 0.331 nan 8.280 nan 0.000 0.463 67 V N 4.204 124.149 119.914 0.051 0.000 2.547 67 V HA 0.416 4.510 4.120 -0.043 0.000 0.299 67 V C -0.268 176.012 176.094 0.310 0.000 1.040 67 V CA -0.763 61.632 62.300 0.159 0.000 0.913 67 V CB 1.348 33.189 31.823 0.030 0.000 0.992 67 V HN 0.824 nan 8.190 nan 0.000 0.449 68 H N 1.612 120.814 119.070 0.221 0.000 2.747 68 H HA 0.776 5.307 4.556 -0.042 0.000 0.371 68 H C -0.542 174.916 175.328 0.216 0.000 1.161 68 H CA -0.530 55.638 56.048 0.199 0.000 1.167 68 H CB 1.989 31.839 29.762 0.147 0.000 1.732 68 H HN 0.646 nan 8.280 nan 0.000 0.544 69 S N 1.762 117.498 115.700 0.061 0.000 2.786 69 S HA 0.815 5.259 4.470 -0.043 0.000 0.307 69 S C 0.297 174.761 174.600 -0.228 0.000 1.121 69 S CA -0.387 57.749 58.200 -0.107 0.000 0.975 69 S CB 1.483 64.778 63.200 0.158 0.000 1.220 69 S HN 1.048 nan 8.310 nan 0.000 0.550 70 A N 0.328 122.847 122.820 -0.502 0.000 2.251 70 A HA 0.563 4.857 4.320 -0.043 0.000 0.278 70 A C 0.006 177.608 177.584 0.030 0.000 1.206 70 A CA -0.646 51.275 52.037 -0.193 0.000 0.822 70 A CB -0.545 18.336 19.000 -0.198 0.000 1.187 70 A HN 0.955 nan 8.150 nan 0.000 0.504 71 F N 0.903 120.852 119.950 -0.003 0.000 2.642 71 F HA 0.191 4.692 4.527 -0.044 0.000 0.371 71 F C -1.123 174.691 175.800 0.023 0.000 1.120 71 F CA -0.966 57.047 58.000 0.022 0.000 1.331 71 F CB 0.658 39.681 39.000 0.037 0.000 1.044 71 F HN 0.309 nan 8.300 nan 0.000 0.594 72 P HA -0.022 nan 4.420 nan 0.000 0.269 72 P C -1.112 175.912 177.300 -0.459 0.000 1.461 72 P CA 0.338 62.744 63.100 -1.155 0.000 0.809 72 P CB -0.651 30.490 31.700 -0.933 0.000 1.503 73 N N -0.540 118.051 118.700 -0.182 0.000 2.681 73 N HA -0.139 4.575 4.740 -0.043 0.000 0.259 73 N C -0.572 174.911 175.510 -0.045 0.000 1.066 73 N CA 0.385 53.415 53.050 -0.032 0.000 0.717 73 N CB -1.758 36.738 38.487 0.015 0.000 0.885 73 N HN 0.313 nan 8.380 nan 0.000 0.547 74 N N 0.475 119.139 118.700 -0.059 0.000 2.524 74 N HA 0.381 5.095 4.740 -0.043 0.000 0.283 74 N C -0.098 175.293 175.510 -0.198 0.000 1.142 74 N CA 0.124 53.065 53.050 -0.183 0.000 0.984 74 N CB 0.966 39.315 38.487 -0.230 0.000 1.155 74 N HN 0.151 nan 8.380 nan 0.000 0.467 75 T N 1.654 116.016 114.554 -0.319 0.000 2.824 75 T HA 0.471 4.795 4.350 -0.043 0.000 0.282 75 T C -0.921 173.463 174.700 -0.528 0.000 0.993 75 T CA -0.376 61.606 62.100 -0.197 0.000 0.967 75 T CB 0.367 69.288 68.868 0.089 0.000 0.960 75 T HN 0.239 nan 8.240 nan 0.000 0.441 76 Y N 0.934 121.176 120.300 -0.097 0.000 2.361 76 Y HA 0.623 5.148 4.550 -0.042 0.000 0.337 76 Y C 0.111 175.670 175.900 -0.568 0.000 0.965 76 Y CA -1.203 56.737 58.100 -0.266 0.000 1.091 76 Y CB 1.626 40.001 38.460 -0.142 0.000 1.182 76 Y HN 0.779 nan 8.280 nan 0.000 0.450 77 A N 5.227 127.604 122.820 -0.739 0.000 2.271 77 A HA 0.850 5.145 4.320 -0.043 0.000 0.317 77 A C -1.132 176.021 177.584 -0.718 0.000 1.245 77 A CA -0.569 50.855 52.037 -1.021 0.000 0.857 77 A CB 0.280 18.232 19.000 -1.746 0.000 1.175 77 A HN 0.793 nan 8.150 nan 0.000 0.512 78 L N 2.610 123.399 121.223 -0.723 0.000 2.386 78 L HA 0.467 4.781 4.340 -0.043 0.000 0.271 78 L C 0.007 176.546 176.870 -0.551 0.000 0.993 78 L CA -0.899 53.596 54.840 -0.576 0.000 0.819 78 L CB 1.897 43.588 42.059 -0.614 0.000 1.294 78 L HN 0.728 nan 8.230 nan 0.000 0.414 79 N N 2.396 120.835 118.700 -0.436 0.000 2.434 79 N HA 0.264 4.978 4.740 -0.043 0.000 0.272 79 N C 0.715 175.922 175.510 -0.506 0.000 1.040 79 N CA -0.311 52.504 53.050 -0.392 0.000 0.956 79 N CB 1.782 40.123 38.487 -0.243 0.000 1.108 79 N HN 0.667 nan 8.380 nan 0.000 0.481 80 L N 2.782 123.611 121.223 -0.657 0.000 2.349 80 L HA -0.122 4.192 4.340 -0.043 0.000 0.220 80 L C 1.810 178.159 176.870 -0.868 0.000 1.130 80 L CA 0.601 54.852 54.840 -0.981 0.000 0.791 80 L CB -0.284 40.850 42.059 -1.541 0.000 0.918 80 L HN 0.571 nan 8.230 nan 0.000 0.444 81 N N -0.428 118.012 118.700 -0.434 0.000 2.396 81 N HA -0.111 4.603 4.740 -0.043 0.000 0.180 81 N C 0.224 175.644 175.510 -0.149 0.000 1.028 81 N CA 0.933 53.953 53.050 -0.049 0.000 0.893 81 N CB 0.184 38.708 38.487 0.061 0.000 0.967 81 N HN 0.232 nan 8.380 nan 0.000 0.440 82 D N -1.178 119.049 120.400 -0.290 0.000 2.584 82 D HA 0.192 4.807 4.640 -0.043 0.000 0.238 82 D C -2.304 173.744 176.300 -0.421 0.000 1.302 82 D CA -1.381 52.445 54.000 -0.291 0.000 0.884 82 D CB 1.035 41.727 40.800 -0.179 0.000 1.456 82 D HN -0.144 nan 8.370 nan 0.000 0.528 83 P HA 0.036 nan 4.420 nan 0.000 0.226 83 P C 1.328 178.339 177.300 -0.483 0.000 1.146 83 P CA 0.741 63.319 63.100 -0.870 0.000 0.773 83 P CB 0.371 31.010 31.700 -1.769 0.000 0.772 84 G N -0.832 107.779 108.800 -0.315 0.000 2.572 84 G HA2 -0.087 3.847 3.960 -0.043 0.000 0.216 84 G HA3 -0.087 3.847 3.960 -0.043 0.000 0.216 84 G C 0.484 175.321 174.900 -0.106 0.000 1.133 84 G CA 0.122 45.130 45.100 -0.154 0.000 0.791 84 G HN 0.271 nan 8.290 nan 0.000 0.538 85 K N 0.558 120.868 120.400 -0.150 0.000 2.213 85 K HA 0.444 4.738 4.320 -0.043 0.000 0.270 85 K C -0.730 175.799 176.600 -0.119 0.000 1.002 85 K CA -0.499 55.726 56.287 -0.103 0.000 0.868 85 K CB 2.241 34.681 32.500 -0.101 0.000 1.093 85 K HN 0.009 nan 8.250 nan 0.000 0.454 86 I N 4.324 124.866 120.570 -0.046 0.000 2.281 86 I HA -0.032 4.112 4.170 -0.043 0.000 0.293 86 I C 1.503 177.604 176.117 -0.028 0.000 1.085 86 I CA -0.311 60.965 61.300 -0.040 0.000 1.257 86 I CB 0.825 38.883 38.000 0.097 0.000 1.430 86 I HN 0.502 nan 8.210 nan 0.000 0.489 87 V N 6.873 126.728 119.914 -0.098 0.000 2.287 87 V HA -0.149 3.945 4.120 -0.043 0.000 0.248 87 V C 0.620 176.818 176.094 0.173 0.000 1.053 87 V CA 1.592 63.891 62.300 -0.001 0.000 1.027 87 V CB -0.504 31.293 31.823 -0.043 0.000 0.646 87 V HN 0.842 nan 8.190 nan 0.000 0.447 88 W N 0.069 121.380 121.300 0.018 0.000 3.074 88 W HA 0.662 5.297 4.660 -0.042 0.000 0.332 88 W C -1.529 175.029 176.519 0.065 0.000 1.253 88 W CA -1.014 56.356 57.345 0.042 0.000 1.180 88 W CB 1.280 30.763 29.460 0.038 0.000 1.445 88 W HN 0.251 nan 8.180 nan 0.000 0.573 89 Q N 1.241 121.346 119.800 0.509 0.000 2.435 89 Q HA 0.473 4.787 4.340 -0.043 0.000 0.282 89 Q C -2.175 174.039 176.000 0.358 0.000 1.020 89 Q CA -0.960 55.008 55.803 0.276 0.000 0.820 89 Q CB 3.308 32.127 28.738 0.134 0.000 1.436 89 Q HN 0.572 nan 8.270 nan 0.000 0.395 90 H N 0.683 119.811 119.070 0.097 0.000 2.906 90 H HA 0.442 4.974 4.556 -0.040 0.000 0.324 90 H C -1.593 173.685 175.328 -0.085 0.000 0.973 90 H CA -0.480 55.601 56.048 0.055 0.000 1.321 90 H CB 1.351 31.189 29.762 0.126 0.000 1.535 90 H HN 0.548 nan 8.280 nan 0.000 0.518 91 K N 6.818 126.947 120.400 -0.452 0.000 2.473 91 K HA 0.292 4.586 4.320 -0.043 0.000 0.246 91 K C -2.638 173.681 176.600 -0.468 0.000 1.011 91 K CA -1.900 54.158 56.287 -0.381 0.000 0.984 91 K CB 1.358 33.745 32.500 -0.188 0.000 1.250 91 K HN 0.486 nan 8.250 nan 0.000 0.454 92 P HA -0.043 nan 4.420 nan 0.000 0.267 92 P C -0.909 176.242 177.300 -0.249 0.000 1.200 92 P CA -0.042 62.840 63.100 -0.362 0.000 0.772 92 P CB 0.548 32.102 31.700 -0.244 0.000 0.855 93 K N 2.917 123.215 120.400 -0.170 0.000 2.316 93 K HA 0.318 4.612 4.320 -0.043 0.000 0.267 93 K C -0.163 176.377 176.600 -0.101 0.000 1.025 93 K CA -0.405 55.813 56.287 -0.116 0.000 0.896 93 K CB 1.057 33.517 32.500 -0.066 0.000 1.124 93 K HN 0.456 nan 8.250 nan 0.000 0.451 94 Q N 1.443 121.193 119.800 -0.083 0.000 2.423 94 Q HA 0.250 4.564 4.340 -0.043 0.000 0.278 94 Q C -1.165 174.905 176.000 0.118 0.000 1.097 94 Q CA -1.165 54.642 55.803 0.005 0.000 0.809 94 Q CB 2.269 31.041 28.738 0.058 0.000 1.391 94 Q HN 0.444 nan 8.270 nan 0.000 0.428 95 D N 1.076 121.544 120.400 0.114 0.000 2.425 95 D HA 0.067 4.681 4.640 -0.043 0.000 0.247 95 D C 0.639 177.041 176.300 0.170 0.000 1.147 95 D CA 0.187 54.251 54.000 0.107 0.000 0.879 95 D CB 1.471 42.305 40.800 0.057 0.000 1.179 95 D HN 0.740 nan 8.370 nan 0.000 0.456 96 A N 2.501 125.410 122.820 0.148 0.000 2.024 96 A HA -0.202 4.092 4.320 -0.043 0.000 0.220 96 A C 2.081 179.660 177.584 -0.007 0.000 1.164 96 A CA 1.750 53.864 52.037 0.128 0.000 0.643 96 A CB -0.437 18.627 19.000 0.107 0.000 0.806 96 A HN 0.583 nan 8.150 nan 0.000 0.451 97 S N -0.836 114.864 115.700 -0.001 0.000 2.469 97 S HA -0.143 4.301 4.470 -0.043 0.000 0.238 97 S C 1.670 176.220 174.600 -0.084 0.000 0.998 97 S CA 1.708 59.888 58.200 -0.034 0.000 0.957 97 S CB -1.139 62.052 63.200 -0.015 0.000 0.764 97 S HN 0.511 nan 8.310 nan 0.000 0.514 98 T N 2.694 117.182 114.554 -0.110 0.000 2.759 98 T HA -0.105 4.219 4.350 -0.043 0.000 0.269 98 T C 1.667 176.203 174.700 -0.273 0.000 1.042 98 T CA 1.701 63.703 62.100 -0.163 0.000 1.140 98 T CB -0.324 68.468 68.868 -0.128 0.000 0.864 98 T HN 0.594 nan 8.240 nan 0.000 0.455 99 K N 1.270 121.419 120.400 -0.418 0.000 2.147 99 K HA 0.067 4.361 4.320 -0.043 0.000 0.205 99 K C 2.589 179.102 176.600 -0.144 0.000 1.049 99 K CA 1.046 57.125 56.287 -0.347 0.000 0.936 99 K CB -0.243 32.052 32.500 -0.342 0.000 0.722 99 K HN 0.307 nan 8.250 nan 0.000 0.446 100 A N 1.311 124.071 122.820 -0.100 0.000 2.070 100 A HA -0.088 4.207 4.320 -0.043 0.000 0.220 100 A C 2.012 179.616 177.584 0.035 0.000 1.159 100 A CA 1.426 53.449 52.037 -0.024 0.000 0.656 100 A CB -0.367 18.623 19.000 -0.017 0.000 0.800 100 A HN 0.201 nan 8.150 nan 0.000 0.453 101 V N -4.046 115.830 119.914 -0.063 0.000 3.376 101 V HA 0.398 4.492 4.120 -0.043 0.000 0.313 101 V C 0.417 176.427 176.094 -0.140 0.000 1.393 101 V CA -0.178 62.016 62.300 -0.176 0.000 1.125 101 V CB -0.843 30.849 31.823 -0.217 0.000 1.037 101 V HN 0.387 nan 8.190 nan 0.000 0.440 102 M N 1.382 120.961 119.600 -0.035 0.000 2.080 102 M HA 0.259 4.713 4.480 -0.043 0.000 0.350 102 M C 1.482 177.809 176.300 0.046 0.000 1.173 102 M CA -0.347 54.935 55.300 -0.030 0.000 1.052 102 M CB 1.404 33.974 32.600 -0.051 0.000 1.577 102 M HN 0.581 nan 8.290 nan 0.000 0.455 103 C N 1.245 120.570 119.300 0.041 0.000 2.429 103 C HA -0.050 4.384 4.460 -0.043 0.000 0.277 103 C C 1.057 175.950 174.990 -0.163 0.000 1.262 103 C CA 0.222 59.264 59.018 0.039 0.000 1.733 103 C CB -0.745 26.975 27.740 -0.033 0.000 2.010 103 C HN 0.865 nan 8.230 nan 0.000 0.483 104 C N 2.124 121.337 119.300 -0.145 0.000 3.163 104 C HA 0.586 5.020 4.460 -0.043 0.000 0.228 104 C C -0.532 174.497 174.990 0.065 0.000 1.593 104 C CA -0.482 58.464 59.018 -0.121 0.000 1.489 104 C CB -2.238 25.384 27.740 -0.198 0.000 2.294 104 C HN 0.823 nan 8.230 nan 0.000 0.508 105 D N 0.313 120.795 120.400 0.135 0.000 10.746 105 D HA -0.175 4.439 4.640 -0.043 0.000 0.347 105 D C 0.182 176.595 176.300 0.188 0.000 3.135 105 D CA 1.004 55.186 54.000 0.303 0.000 2.657 105 D CB 0.186 41.154 40.800 0.280 0.000 1.219 105 D HN 0.754 nan 8.370 nan 0.000 0.943 106 V N 0.382 120.416 119.914 0.201 0.000 2.800 106 V HA 0.429 4.524 4.120 -0.043 0.000 0.365 106 V C 1.046 177.241 176.094 0.168 0.000 1.527 106 V CA 0.112 62.496 62.300 0.141 0.000 1.623 106 V CB -0.671 31.223 31.823 0.119 0.000 1.407 106 V HN 0.622 nan 8.190 nan 0.000 0.527 107 V N -0.995 119.015 119.914 0.160 0.000 3.083 107 V HA 0.682 4.776 4.120 -0.043 0.000 0.306 107 V C -0.144 176.061 176.094 0.186 0.000 1.077 107 V CA -0.278 62.126 62.300 0.173 0.000 1.073 107 V CB 1.682 33.638 31.823 0.221 0.000 1.081 107 V HN 0.606 nan 8.190 nan 0.000 0.474 108 D N 1.190 121.722 120.400 0.220 0.000 2.736 108 D HA 0.356 4.970 4.640 -0.043 0.000 0.243 108 D C 0.422 176.935 176.300 0.354 0.000 1.304 108 D CA -0.606 53.547 54.000 0.254 0.000 0.934 108 D CB 2.000 42.973 40.800 0.288 0.000 1.382 108 D HN 0.612 nan 8.370 nan 0.000 0.571 109 R N 1.850 122.495 120.500 0.241 0.000 2.319 109 R HA 0.412 4.726 4.340 -0.043 0.000 0.204 109 R C 0.949 177.375 176.300 0.210 0.000 0.954 109 R CA 0.293 56.571 56.100 0.297 0.000 1.066 109 R CB 0.292 30.652 30.300 0.099 0.000 0.991 109 R HN 0.573 nan 8.270 nan 0.000 0.486 110 G N 0.283 108.947 108.800 -0.226 0.000 2.381 110 G HA2 -0.076 3.858 3.960 -0.043 0.000 0.672 110 G HA3 -0.076 3.858 3.960 -0.043 0.000 0.672 110 G C -1.031 173.718 174.900 -0.251 0.000 1.324 110 G CA -1.118 43.647 45.100 -0.558 0.000 0.975 110 G HN 0.010 nan 8.290 nan 0.000 0.593 111 L N 0.126 121.254 121.223 -0.158 0.000 2.400 111 L HA 0.870 5.184 4.340 -0.043 0.000 0.264 111 L C 0.985 177.884 176.870 0.048 0.000 1.061 111 L CA -0.380 54.446 54.840 -0.024 0.000 0.799 111 L CB 1.483 43.554 42.059 0.019 0.000 1.240 111 L HN 1.267 nan 8.230 nan 0.000 0.461 112 A N 0.195 123.028 122.820 0.021 0.000 2.486 112 A HA 0.775 5.069 4.320 -0.043 0.000 0.289 112 A C -1.959 175.644 177.584 0.032 0.000 1.176 112 A CA -0.385 51.666 52.037 0.023 0.000 0.757 112 A CB 1.696 20.687 19.000 -0.015 0.000 1.337 112 A HN 0.601 nan 8.150 nan 0.000 0.423 113 Y N -0.836 119.385 120.300 -0.132 0.000 2.513 113 Y HA 0.600 5.129 4.550 -0.035 0.000 0.340 113 Y C -0.202 175.624 175.900 -0.123 0.000 1.055 113 Y CA 0.152 58.166 58.100 -0.143 0.000 1.020 113 Y CB 2.065 40.442 38.460 -0.138 0.000 1.301 113 Y HN 1.385 nan 8.280 nan 0.000 0.453 114 G N 2.342 110.674 108.800 -0.780 0.000 2.691 114 G HA2 0.571 4.505 3.960 -0.043 0.000 0.298 114 G HA3 0.571 4.505 3.960 -0.043 0.000 0.298 114 G C -0.519 174.054 174.900 -0.546 0.000 1.471 114 G CA -0.304 44.497 45.100 -0.498 0.000 0.912 114 G HN 1.619 nan 8.290 nan 0.000 0.553 115 A N -0.259 122.362 122.820 -0.332 0.000 2.640 115 A HA 0.334 4.628 4.320 -0.043 0.000 0.300 115 A C 2.277 179.697 177.584 -0.275 0.000 1.499 115 A CA 2.117 54.025 52.037 -0.214 0.000 0.759 115 A CB -1.326 17.598 19.000 -0.127 0.000 1.048 115 A HN 3.120 nan 8.150 nan 0.000 0.450 116 G N -1.996 106.576 108.800 -0.380 0.000 2.203 116 G HA2 -0.239 3.695 3.960 -0.043 0.000 0.263 116 G HA3 -0.239 3.695 3.960 -0.043 0.000 0.263 116 G C -0.066 174.653 174.900 -0.301 0.000 1.012 116 G CA 1.204 46.174 45.100 -0.216 0.000 0.749 116 G HN 1.532 nan 8.290 nan 0.000 0.512 117 Q N -0.857 118.595 119.800 -0.580 0.000 2.394 117 Q HA 0.669 4.983 4.340 -0.043 0.000 0.273 117 Q C -0.248 175.490 176.000 -0.437 0.000 1.089 117 Q CA -1.175 54.377 55.803 -0.418 0.000 0.812 117 Q CB 2.062 30.576 28.738 -0.374 0.000 1.353 117 Q HN 0.146 nan 8.270 nan 0.000 0.438 118 I N 2.332 122.743 120.570 -0.266 0.000 2.325 118 I HA 0.199 4.344 4.170 -0.043 0.000 0.291 118 I C -0.403 175.568 176.117 -0.243 0.000 1.019 118 I CA -0.420 60.764 61.300 -0.194 0.000 1.302 118 I CB 1.328 39.257 38.000 -0.118 0.000 1.401 118 I HN 0.390 nan 8.210 nan 0.000 0.485 119 V N 8.285 128.073 119.914 -0.210 0.000 2.364 119 V HA 0.349 4.443 4.120 -0.043 0.000 0.272 119 V C 0.172 176.170 176.094 -0.161 0.000 1.036 119 V CA -0.626 61.527 62.300 -0.244 0.000 0.880 119 V CB 1.088 32.802 31.823 -0.182 0.000 0.991 119 V HN 0.781 nan 8.190 nan 0.000 0.460 120 K N 4.285 124.571 120.400 -0.190 0.000 2.426 120 K HA 0.871 5.165 4.320 -0.043 0.000 0.251 120 K C -0.980 175.569 176.600 -0.085 0.000 0.941 120 K CA -1.170 55.060 56.287 -0.096 0.000 0.808 120 K CB 2.624 35.095 32.500 -0.048 0.000 1.265 120 K HN 0.442 nan 8.250 nan 0.000 0.432 121 K N 0.824 121.213 120.400 -0.019 0.000 2.316 121 K HA 0.418 4.712 4.320 -0.043 0.000 0.234 121 K C -0.877 175.755 176.600 0.054 0.000 1.054 121 K CA -0.708 55.586 56.287 0.012 0.000 0.879 121 K CB 1.188 33.703 32.500 0.026 0.000 1.252 121 K HN 0.652 nan 8.250 nan 0.000 0.471 122 Q N -0.755 119.090 119.800 0.074 0.000 2.397 122 Q HA 0.547 4.861 4.340 -0.043 0.000 0.275 122 Q C 0.195 176.262 176.000 0.111 0.000 1.090 122 Q CA -0.831 55.018 55.803 0.077 0.000 0.809 122 Q CB 2.132 30.883 28.738 0.022 0.000 1.362 122 Q HN 0.756 nan 8.270 nan 0.000 0.431 123 A N 1.895 124.823 122.820 0.180 0.000 1.986 123 A HA -0.226 4.068 4.320 -0.043 0.000 0.220 123 A C 1.423 179.084 177.584 0.128 0.000 1.171 123 A CA 2.154 54.305 52.037 0.190 0.000 0.640 123 A CB -0.643 18.545 19.000 0.314 0.000 0.811 123 A HN 0.849 nan 8.150 nan 0.000 0.451 124 N N -0.652 118.120 118.700 0.120 0.000 2.575 124 N HA 0.184 4.898 4.740 -0.043 0.000 0.192 124 N C 0.979 176.544 175.510 0.091 0.000 1.200 124 N CA 1.380 54.465 53.050 0.059 0.000 0.897 124 N CB -0.537 37.940 38.487 -0.017 0.000 0.990 124 N HN 0.890 nan 8.380 nan 0.000 0.449 125 G N -1.097 107.775 108.800 0.120 0.000 2.176 125 G HA2 -0.238 3.696 3.960 -0.043 0.000 0.232 125 G HA3 -0.238 3.696 3.960 -0.043 0.000 0.232 125 G C -0.341 174.694 174.900 0.224 0.000 0.986 125 G CA -0.046 45.151 45.100 0.161 0.000 0.643 125 G HN 0.650 nan 8.290 nan 0.000 0.522 126 H N -0.575 118.507 119.070 0.021 0.000 2.582 126 H HA 0.514 5.045 4.556 -0.041 0.000 0.345 126 H C -0.423 174.880 175.328 -0.041 0.000 1.104 126 H CA -0.309 55.735 56.048 -0.006 0.000 1.390 126 H CB 1.976 31.744 29.762 0.011 0.000 1.461 126 H HN 0.214 nan 8.280 nan 0.000 0.551 127 L N 4.037 125.269 121.223 0.015 0.000 2.356 127 L HA 0.369 4.683 4.340 -0.043 0.000 0.277 127 L C -1.717 175.083 176.870 -0.117 0.000 0.996 127 L CA -0.509 54.287 54.840 -0.074 0.000 0.822 127 L CB 1.171 43.115 42.059 -0.191 0.000 1.256 127 L HN 0.396 nan 8.230 nan 0.000 0.413 128 L N 4.369 125.400 121.223 -0.319 0.000 2.350 128 L HA 0.954 5.268 4.340 -0.043 0.000 0.260 128 L C -0.483 175.785 176.870 -1.003 0.000 1.015 128 L CA -0.557 53.915 54.840 -0.614 0.000 0.821 128 L CB 2.005 43.822 42.059 -0.403 0.000 1.370 128 L HN 0.692 nan 8.230 nan 0.000 0.416 129 A N 2.018 124.000 122.820 -1.396 0.000 2.311 129 A HA 0.872 5.166 4.320 -0.043 0.000 0.306 129 A C -1.365 175.759 177.584 -0.766 0.000 1.189 129 A CA -0.309 51.010 52.037 -1.198 0.000 0.791 129 A CB 0.530 18.483 19.000 -1.744 0.000 1.172 129 A HN 0.471 nan 8.150 nan 0.000 0.481 130 L N 1.557 122.456 121.223 -0.541 0.000 2.346 130 L HA 0.418 4.732 4.340 -0.043 0.000 0.274 130 L C 0.084 176.713 176.870 -0.403 0.000 1.007 130 L CA -0.354 54.197 54.840 -0.481 0.000 0.818 130 L CB 1.758 43.523 42.059 -0.490 0.000 1.284 130 L HN 0.791 nan 8.230 nan 0.000 0.424 131 D N 1.379 121.538 120.400 -0.402 0.000 2.487 131 D HA 0.203 4.817 4.640 -0.043 0.000 0.243 131 D C 1.023 177.179 176.300 -0.241 0.000 1.154 131 D CA 0.563 54.389 54.000 -0.289 0.000 0.876 131 D CB 1.293 41.935 40.800 -0.264 0.000 1.161 131 D HN 0.687 nan 8.370 nan 0.000 0.478 132 A N 4.200 127.000 122.820 -0.034 0.000 2.070 132 A HA -0.157 4.137 4.320 -0.043 0.000 0.220 132 A C 1.784 179.669 177.584 0.503 0.000 1.159 132 A CA 1.195 53.375 52.037 0.239 0.000 0.656 132 A CB -0.155 19.000 19.000 0.259 0.000 0.800 132 A HN 0.670 nan 8.150 nan 0.000 0.453 133 K N -1.310 119.224 120.400 0.224 0.000 2.202 133 K HA -0.004 4.290 4.320 -0.043 0.000 0.201 133 K C 1.870 178.535 176.600 0.109 0.000 1.051 133 K CA 1.406 57.840 56.287 0.245 0.000 0.977 133 K CB 0.092 32.664 32.500 0.121 0.000 0.792 133 K HN 0.613 nan 8.250 nan 0.000 0.469 134 T N -3.809 110.598 114.554 -0.245 0.000 2.971 134 T HA 0.216 4.540 4.350 -0.043 0.000 0.252 134 T C 1.432 175.540 174.700 -0.987 0.000 1.022 134 T CA 0.501 62.359 62.100 -0.402 0.000 0.980 134 T CB 0.832 69.555 68.868 -0.241 0.000 1.044 134 T HN 0.266 nan 8.240 nan 0.000 0.501 135 G N 1.884 109.745 108.800 -1.565 0.000 2.179 135 G HA2 -0.285 3.650 3.960 -0.043 0.000 0.260 135 G HA3 -0.285 3.650 3.960 -0.043 0.000 0.260 135 G C -0.020 174.349 174.900 -0.885 0.000 0.977 135 G CA 0.310 44.197 45.100 -2.022 0.000 0.641 135 G HN 0.866 nan 8.290 nan 0.000 0.533 136 K N 0.763 120.814 120.400 -0.582 0.000 2.451 136 K HA 0.370 4.664 4.320 -0.043 0.000 0.280 136 K C 0.752 177.136 176.600 -0.361 0.000 1.020 136 K CA -0.495 55.576 56.287 -0.360 0.000 1.008 136 K CB 0.050 32.399 32.500 -0.252 0.000 0.917 136 K HN 0.281 nan 8.250 nan 0.000 0.478 137 I N 5.428 125.820 120.570 -0.298 0.000 2.436 137 I HA -0.072 4.072 4.170 -0.043 0.000 0.289 137 I C 0.956 176.935 176.117 -0.230 0.000 1.083 137 I CA -0.366 60.750 61.300 -0.307 0.000 1.372 137 I CB 0.629 38.484 38.000 -0.241 0.000 1.408 137 I HN 0.693 nan 8.210 nan 0.000 0.516 138 N N 6.869 125.400 118.700 -0.281 0.000 2.290 138 N HA 0.046 4.760 4.740 -0.043 0.000 0.179 138 N C -0.401 175.124 175.510 0.026 0.000 1.016 138 N CA 0.767 53.731 53.050 -0.144 0.000 0.871 138 N CB 0.344 38.738 38.487 -0.156 0.000 0.987 138 N HN 0.696 nan 8.380 nan 0.000 0.431 139 W N -0.384 120.829 121.300 -0.145 0.000 3.275 139 W HA 0.553 5.198 4.660 -0.026 0.000 0.306 139 W C -1.535 174.892 176.519 -0.154 0.000 1.259 139 W CA -0.605 56.658 57.345 -0.137 0.000 1.194 139 W CB 0.779 30.160 29.460 -0.132 0.000 1.375 139 W HN -0.240 nan 8.180 nan 0.000 0.564 140 E N 2.116 122.462 120.200 0.244 0.000 2.294 140 E HA 0.477 4.802 4.350 -0.043 0.000 0.272 140 E C -1.614 175.017 176.600 0.052 0.000 0.896 140 E CA -0.552 55.905 56.400 0.096 0.000 0.802 140 E CB 2.460 32.158 29.700 -0.004 0.000 1.267 140 E HN 0.559 nan 8.360 nan 0.000 0.406 141 V N 0.436 120.364 119.914 0.024 0.000 3.074 141 V HA 0.620 4.714 4.120 -0.043 0.000 0.314 141 V C -0.466 175.505 176.094 -0.206 0.000 1.117 141 V CA -0.984 61.246 62.300 -0.116 0.000 1.014 141 V CB 1.862 33.604 31.823 -0.135 0.000 1.057 141 V HN 0.659 nan 8.190 nan 0.000 0.438 142 E N 0.839 120.930 120.200 -0.180 0.000 2.259 142 E HA 0.508 4.832 4.350 -0.043 0.000 0.281 142 E C -0.134 176.460 176.600 -0.011 0.000 1.027 142 E CA -0.433 55.901 56.400 -0.110 0.000 0.838 142 E CB 2.089 31.745 29.700 -0.072 0.000 1.066 142 E HN 0.585 nan 8.360 nan 0.000 0.401 143 V N 1.482 121.415 119.914 0.031 0.000 3.219 143 V HA 0.077 4.171 4.120 -0.043 0.000 0.240 143 V C 0.163 176.327 176.094 0.116 0.000 1.222 143 V CA 0.261 62.625 62.300 0.106 0.000 1.181 143 V CB 0.714 32.574 31.823 0.062 0.000 0.941 143 V HN 0.717 nan 8.190 nan 0.000 0.471 144 c N 0.320 118.981 118.600 0.102 0.000 2.797 144 c HA 0.672 5.216 4.570 -0.043 0.000 0.306 144 c C -0.862 173.282 174.090 0.090 0.000 1.207 144 c CA -0.826 55.561 56.329 0.096 0.000 1.507 144 c CB 1.680 44.245 42.510 0.092 0.000 2.028 144 c HN 0.453 nan 8.230 nan 0.000 0.475 145 D N 1.356 121.799 120.400 0.073 0.000 2.441 145 D HA 0.396 5.010 4.640 -0.043 0.000 0.231 145 D C -1.801 174.518 176.300 0.032 0.000 1.073 145 D CA -1.992 52.042 54.000 0.057 0.000 0.850 145 D CB 1.452 42.281 40.800 0.049 0.000 1.062 145 D HN 0.140 nan 8.370 nan 0.000 0.524 146 P HA -0.109 nan 4.420 nan 0.000 0.221 146 P C 0.780 178.060 177.300 -0.033 0.000 1.145 146 P CA 1.058 64.152 63.100 -0.010 0.000 0.795 146 P CB 0.261 31.957 31.700 -0.006 0.000 0.775 147 K N -0.475 119.914 120.400 -0.017 0.000 2.360 147 K HA -0.044 4.250 4.320 -0.043 0.000 0.201 147 K C 1.362 177.932 176.600 -0.050 0.000 1.046 147 K CA 1.358 57.626 56.287 -0.032 0.000 0.945 147 K CB -0.314 32.176 32.500 -0.016 0.000 0.750 147 K HN 0.205 nan 8.250 nan 0.000 0.464 148 V N -3.968 115.925 119.914 -0.035 0.000 3.319 148 V HA 0.433 4.527 4.120 -0.043 0.000 0.317 148 V C 0.774 176.838 176.094 -0.049 0.000 1.411 148 V CA 0.155 62.434 62.300 -0.036 0.000 1.112 148 V CB 0.092 31.921 31.823 0.011 0.000 1.031 148 V HN 0.316 nan 8.190 nan 0.000 0.448 149 G N 0.196 108.945 108.800 -0.085 0.000 2.141 149 G HA2 -0.240 3.694 3.960 -0.043 0.000 0.231 149 G HA3 -0.240 3.694 3.960 -0.043 0.000 0.231 149 G C 0.205 175.056 174.900 -0.082 0.000 0.984 149 G CA 0.316 45.334 45.100 -0.137 0.000 0.660 149 G HN 1.042 nan 8.290 nan 0.000 0.525 150 S N 0.706 116.393 115.700 -0.023 0.000 2.442 150 S HA 0.785 5.229 4.470 -0.043 0.000 0.297 150 S C 0.468 175.079 174.600 0.020 0.000 1.131 150 S CA 0.901 59.112 58.200 0.017 0.000 1.092 150 S CB 1.018 64.252 63.200 0.056 0.000 0.998 150 S HN 1.330 nan 8.310 nan 0.000 0.478 151 T N 2.468 117.036 114.554 0.024 0.000 2.831 151 T HA 0.684 5.008 4.350 -0.043 0.000 0.287 151 T C -0.887 173.852 174.700 0.065 0.000 1.070 151 T CA -0.936 61.185 62.100 0.035 0.000 1.010 151 T CB 0.778 69.648 68.868 0.003 0.000 1.264 151 T HN 0.473 nan 8.240 nan 0.000 0.532 152 L N 1.398 122.669 121.223 0.079 0.000 2.362 152 L HA 0.605 4.919 4.340 -0.043 0.000 0.275 152 L C 0.918 177.850 176.870 0.103 0.000 0.998 152 L CA -0.602 54.296 54.840 0.096 0.000 0.820 152 L CB 2.396 44.511 42.059 0.094 0.000 1.270 152 L HN 1.198 nan 8.230 nan 0.000 0.415 153 T N -2.302 112.320 114.554 0.113 0.000 3.168 153 T HA 0.050 4.374 4.350 -0.043 0.000 0.261 153 T C 0.414 175.181 174.700 0.112 0.000 0.931 153 T CA -0.338 61.835 62.100 0.123 0.000 0.949 153 T CB 0.116 69.056 68.868 0.119 0.000 1.229 153 T HN 0.539 nan 8.240 nan 0.000 0.504 154 Q N 1.856 121.717 119.800 0.102 0.000 2.492 154 Q HA 0.636 4.950 4.340 -0.043 0.000 0.238 154 Q C 0.029 176.031 176.000 0.004 0.000 1.045 154 Q CA -0.522 55.272 55.803 -0.014 0.000 0.934 154 Q CB 0.442 29.162 28.738 -0.031 0.000 1.276 154 Q HN 0.434 nan 8.270 nan 0.000 0.521 155 A N 2.133 124.923 122.820 -0.051 0.000 2.388 155 A HA 0.492 4.786 4.320 -0.043 0.000 0.257 155 A C -2.232 175.459 177.584 0.178 0.000 1.095 155 A CA -1.506 50.585 52.037 0.091 0.000 0.791 155 A CB -0.089 19.049 19.000 0.229 0.000 1.029 155 A HN 0.671 nan 8.150 nan 0.000 0.489 156 P HA 0.383 nan 4.420 nan 0.000 0.274 156 P C -0.959 176.449 177.300 0.180 0.000 1.246 156 P CA 0.021 63.191 63.100 0.118 0.000 0.795 156 P CB 0.354 32.072 31.700 0.030 0.000 1.006 157 F N 0.825 120.701 119.950 -0.123 0.000 2.536 157 F HA 0.436 4.936 4.527 -0.045 0.000 0.322 157 F C -1.257 174.414 175.800 -0.215 0.000 1.144 157 F CA -0.758 57.148 58.000 -0.156 0.000 0.924 157 F CB 1.223 39.984 39.000 -0.398 0.000 1.181 157 F HN -0.081 nan 8.300 nan 0.000 0.438 158 V N 5.306 124.931 119.914 -0.482 0.000 2.427 158 V HA 0.846 4.941 4.120 -0.043 0.000 0.286 158 V C -0.352 175.530 176.094 -0.354 0.000 1.034 158 V CA -0.480 61.628 62.300 -0.320 0.000 0.893 158 V CB 1.171 32.870 31.823 -0.208 0.000 0.982 158 V HN 0.922 nan 8.190 nan 0.000 0.452 159 A N 4.738 127.401 122.820 -0.262 0.000 2.402 159 A HA 0.726 5.020 4.320 -0.043 0.000 0.291 159 A C 0.053 177.478 177.584 -0.266 0.000 1.051 159 A CA -0.574 51.247 52.037 -0.361 0.000 0.716 159 A CB 1.043 19.608 19.000 -0.725 0.000 1.223 159 A HN 0.778 nan 8.150 nan 0.000 0.425 160 K N 0.413 120.721 120.400 -0.154 0.000 1.699 160 K HA -0.202 4.092 4.320 -0.043 0.000 0.127 160 K C -0.578 175.982 176.600 -0.067 0.000 1.157 160 K CA 1.877 58.124 56.287 -0.067 0.000 0.341 160 K CB -0.791 31.680 32.500 -0.048 0.000 0.645 160 K HN 0.737 nan 8.250 nan 0.000 0.848 161 D N 1.536 121.898 120.400 -0.065 0.000 2.491 161 D HA 0.179 4.793 4.640 -0.043 0.000 0.228 161 D C -0.587 175.654 176.300 -0.097 0.000 1.183 161 D CA 0.397 54.358 54.000 -0.066 0.000 0.827 161 D CB 0.475 41.245 40.800 -0.049 0.000 0.989 161 D HN 0.207 nan 8.370 nan 0.000 0.494 162 T N -0.149 114.327 114.554 -0.131 0.000 2.876 162 T HA 0.447 4.771 4.350 -0.043 0.000 0.289 162 T C -0.138 174.453 174.700 -0.182 0.000 1.014 162 T CA -0.549 61.443 62.100 -0.182 0.000 0.986 162 T CB 2.798 71.529 68.868 -0.228 0.000 1.021 162 T HN -0.299 nan 8.240 nan 0.000 0.458 163 V N 4.160 123.985 119.914 -0.149 0.000 2.384 163 V HA 0.450 4.544 4.120 -0.043 0.000 0.287 163 V C -0.333 175.665 176.094 -0.159 0.000 1.020 163 V CA -0.810 61.436 62.300 -0.090 0.000 0.850 163 V CB 1.223 33.091 31.823 0.074 0.000 0.987 163 V HN 0.698 nan 8.190 nan 0.000 0.436 164 L N 5.651 126.704 121.223 -0.283 0.000 2.289 164 L HA 0.715 5.029 4.340 -0.043 0.000 0.285 164 L C -0.340 176.412 176.870 -0.195 0.000 1.049 164 L CA -0.261 54.311 54.840 -0.446 0.000 0.804 164 L CB 1.458 42.943 42.059 -0.955 0.000 1.195 164 L HN 0.612 nan 8.230 nan 0.000 0.428 165 M N 2.561 122.138 119.600 -0.039 0.000 2.277 165 M HA 0.625 5.079 4.480 -0.043 0.000 0.282 165 M C -0.751 175.617 176.300 0.113 0.000 1.074 165 M CA -0.139 55.226 55.300 0.108 0.000 0.954 165 M CB 2.159 34.853 32.600 0.157 0.000 1.672 165 M HN 0.450 nan 8.290 nan 0.000 0.471 166 G N 3.170 112.056 108.800 0.144 0.000 2.513 166 G HA2 0.627 4.561 3.960 -0.043 0.000 0.317 166 G HA3 0.627 4.561 3.960 -0.043 0.000 0.317 166 G C -0.966 174.018 174.900 0.140 0.000 1.277 166 G CA -0.551 44.615 45.100 0.111 0.000 0.955 166 G HN 0.924 nan 8.290 nan 0.000 0.484 167 c N 0.698 119.377 118.600 0.132 0.000 2.595 167 c HA 0.688 5.232 4.570 -0.043 0.000 0.384 167 c C 1.052 175.249 174.090 0.178 0.000 1.289 167 c CA -0.319 56.093 56.329 0.139 0.000 2.372 167 c CB 0.822 43.404 42.510 0.119 0.000 2.593 167 c HN 0.673 nan 8.230 nan 0.000 0.639 168 S N -0.186 115.597 115.700 0.138 0.000 2.638 168 S HA 0.783 5.227 4.470 -0.043 0.000 0.298 168 S C 0.657 175.288 174.600 0.051 0.000 1.111 168 S CA 0.382 58.642 58.200 0.101 0.000 1.027 168 S CB 1.579 64.775 63.200 -0.006 0.000 1.064 168 S HN 1.328 nan 8.310 nan 0.000 0.525 169 G N -0.205 108.611 108.800 0.026 0.000 2.407 169 G HA2 0.067 4.001 3.960 -0.043 0.000 0.210 169 G HA3 0.067 4.001 3.960 -0.043 0.000 0.210 169 G C 0.620 175.574 174.900 0.090 0.000 1.015 169 G CA 0.227 45.335 45.100 0.014 0.000 0.807 169 G HN 0.831 nan 8.290 nan 0.000 0.539 170 A N 0.311 123.228 122.820 0.163 0.000 2.019 170 A HA 0.134 4.428 4.320 -0.043 0.000 0.219 170 A C 1.875 179.624 177.584 0.275 0.000 1.164 170 A CA 2.218 54.408 52.037 0.255 0.000 0.644 170 A CB -0.184 19.015 19.000 0.331 0.000 0.805 170 A HN 0.382 nan 8.150 nan 0.000 0.449 171 E N -0.989 119.340 120.200 0.215 0.000 2.472 171 E HA 0.018 4.342 4.350 -0.043 0.000 0.200 171 E C 0.475 177.169 176.600 0.156 0.000 1.046 171 E CA 0.540 57.062 56.400 0.203 0.000 0.871 171 E CB -0.081 29.726 29.700 0.180 0.000 0.806 171 E HN 0.562 nan 8.360 nan 0.000 0.533 172 L N -1.585 119.691 121.223 0.089 0.000 3.168 172 L HA 0.368 4.682 4.340 -0.043 0.000 0.277 172 L C 1.113 178.130 176.870 0.244 0.000 1.245 172 L CA 0.174 55.039 54.840 0.041 0.000 1.035 172 L CB 0.782 42.693 42.059 -0.246 0.000 1.399 172 L HN 0.091 nan 8.230 nan 0.000 0.580 173 G N -0.254 108.766 108.800 0.366 0.000 2.153 173 G HA2 -0.265 3.669 3.960 -0.043 0.000 0.252 173 G HA3 -0.265 3.669 3.960 -0.043 0.000 0.252 173 G C 0.355 175.340 174.900 0.143 0.000 0.994 173 G CA 0.244 45.532 45.100 0.313 0.000 0.698 173 G HN 0.153 nan 8.290 nan 0.000 0.521 174 V N 0.888 120.897 119.914 0.158 0.000 2.529 174 V HA 0.194 4.289 4.120 -0.043 0.000 0.292 174 V C 1.343 177.536 176.094 0.165 0.000 1.028 174 V CA 0.229 62.610 62.300 0.135 0.000 1.074 174 V CB 1.145 33.044 31.823 0.128 0.000 0.958 174 V HN 0.513 nan 8.190 nan 0.000 0.481 175 R N 4.183 124.775 120.500 0.153 0.000 2.242 175 R HA 0.391 4.705 4.340 -0.043 0.000 0.334 175 R C 0.574 177.065 176.300 0.318 0.000 1.071 175 R CA -0.119 56.107 56.100 0.211 0.000 0.922 175 R CB 0.331 30.720 30.300 0.149 0.000 1.023 175 R HN 0.907 nan 8.270 nan 0.000 0.458 176 G N 2.239 111.230 108.800 0.318 0.000 2.594 176 G HA2 0.437 4.371 3.960 -0.043 0.000 0.243 176 G HA3 0.437 4.371 3.960 -0.043 0.000 0.243 176 G C -0.943 174.110 174.900 0.256 0.000 1.229 176 G CA 0.093 45.368 45.100 0.292 0.000 0.843 176 G HN 0.821 nan 8.290 nan 0.000 0.578 177 A N -0.048 122.823 122.820 0.084 0.000 2.594 177 A HA 0.532 4.826 4.320 -0.043 0.000 0.296 177 A C -1.020 176.478 177.584 -0.144 0.000 1.056 177 A CA -0.349 51.598 52.037 -0.150 0.000 0.693 177 A CB 1.476 20.083 19.000 -0.656 0.000 1.278 177 A HN 1.901 nan 8.150 nan 0.000 0.408 178 V N 2.163 121.966 119.914 -0.185 0.000 2.364 178 V HA 0.485 4.579 4.120 -0.043 0.000 0.272 178 V C -0.439 175.518 176.094 -0.229 0.000 1.036 178 V CA -0.442 61.746 62.300 -0.187 0.000 0.880 178 V CB 0.481 32.151 31.823 -0.256 0.000 0.991 178 V HN 0.838 nan 8.190 nan 0.000 0.460 179 N N 5.581 124.117 118.700 -0.274 0.000 2.456 179 N HA 0.737 5.451 4.740 -0.043 0.000 0.288 179 N C -0.556 174.490 175.510 -0.773 0.000 1.059 179 N CA -0.168 52.588 53.050 -0.491 0.000 0.946 179 N CB 1.798 40.130 38.487 -0.258 0.000 1.150 179 N HN 0.891 nan 8.380 nan 0.000 0.479 180 A N 2.019 124.049 122.820 -1.317 0.000 2.318 180 A HA 0.743 5.037 4.320 -0.043 0.000 0.324 180 A C -1.261 175.522 177.584 -1.335 0.000 1.170 180 A CA -0.518 50.688 52.037 -1.384 0.000 0.810 180 A CB 0.177 17.797 19.000 -2.299 0.000 1.198 180 A HN 0.589 nan 8.150 nan 0.000 0.484 181 F N 0.529 120.156 119.950 -0.540 0.000 2.577 181 F HA 0.348 4.843 4.527 -0.053 0.000 0.318 181 F C 0.349 175.909 175.800 -0.401 0.000 1.065 181 F CA -0.756 56.973 58.000 -0.450 0.000 0.929 181 F CB 1.600 40.363 39.000 -0.395 0.000 1.237 181 F HN 0.579 nan 8.300 nan 0.000 0.468 182 D N 2.105 122.363 120.400 -0.235 0.000 2.371 182 D HA 0.013 4.627 4.640 -0.043 0.000 0.256 182 D C 1.014 177.185 176.300 -0.215 0.000 1.193 182 D CA -0.003 53.857 54.000 -0.235 0.000 0.881 182 D CB 1.218 41.863 40.800 -0.259 0.000 1.143 182 D HN 0.585 nan 8.370 nan 0.000 0.473 183 L N 5.641 126.822 121.223 -0.070 0.000 2.127 183 L HA -0.143 4.171 4.340 -0.043 0.000 0.211 183 L C 2.133 179.120 176.870 0.195 0.000 1.089 183 L CA 1.767 56.660 54.840 0.088 0.000 0.757 183 L CB -0.362 41.704 42.059 0.011 0.000 0.899 183 L HN 0.454 nan 8.230 nan 0.000 0.434 184 K N -1.721 118.696 120.400 0.028 0.000 2.166 184 K HA -0.049 4.245 4.320 -0.043 0.000 0.201 184 K C 1.614 178.200 176.600 -0.024 0.000 1.052 184 K CA 1.429 57.751 56.287 0.059 0.000 0.969 184 K CB 0.100 32.590 32.500 -0.016 0.000 0.761 184 K HN 0.554 nan 8.250 nan 0.000 0.459 185 T N -4.825 109.509 114.554 -0.366 0.000 2.959 185 T HA 0.242 4.566 4.350 -0.043 0.000 0.254 185 T C 1.200 175.172 174.700 -1.213 0.000 1.003 185 T CA 0.516 62.280 62.100 -0.560 0.000 0.950 185 T CB 0.844 69.524 68.868 -0.312 0.000 1.090 185 T HN 0.284 nan 8.240 nan 0.000 0.503 186 G N 1.559 109.344 108.800 -1.692 0.000 2.159 186 G HA2 -0.261 3.673 3.960 -0.043 0.000 0.256 186 G HA3 -0.261 3.673 3.960 -0.043 0.000 0.256 186 G C -0.177 174.316 174.900 -0.679 0.000 0.977 186 G CA 0.250 44.185 45.100 -1.942 0.000 0.652 186 G HN 0.875 nan 8.290 nan 0.000 0.531 187 E N 0.108 120.033 120.200 -0.459 0.000 2.384 187 E HA 0.386 4.710 4.350 -0.043 0.000 0.266 187 E C 0.548 177.036 176.600 -0.187 0.000 1.012 187 E CA -0.840 55.417 56.400 -0.239 0.000 0.901 187 E CB 0.361 29.930 29.700 -0.218 0.000 0.967 187 E HN 0.355 nan 8.360 nan 0.000 0.435 188 L N 5.303 126.426 121.223 -0.166 0.000 2.477 188 L HA 0.044 4.358 4.340 -0.043 0.000 0.272 188 L C 0.626 177.262 176.870 -0.390 0.000 1.157 188 L CA 0.740 55.332 54.840 -0.412 0.000 0.889 188 L CB 0.524 42.393 42.059 -0.316 0.000 1.158 188 L HN 0.614 nan 8.230 nan 0.000 0.473 189 K N 5.658 125.718 120.400 -0.567 0.000 2.128 189 K HA 0.166 4.460 4.320 -0.043 0.000 0.202 189 K C -0.614 175.845 176.600 -0.235 0.000 1.050 189 K CA 1.116 57.157 56.287 -0.410 0.000 0.966 189 K CB 0.239 32.401 32.500 -0.563 0.000 0.759 189 K HN 0.792 nan 8.250 nan 0.000 0.454 190 W N 0.309 121.421 121.300 -0.314 0.000 3.002 190 W HA 0.272 4.903 4.660 -0.048 0.000 0.346 190 W C -2.018 174.296 176.519 -0.341 0.000 1.158 190 W CA -1.065 56.123 57.345 -0.261 0.000 1.150 190 W CB 0.293 29.640 29.460 -0.189 0.000 1.446 190 W HN -0.127 nan 8.180 nan 0.000 0.564 191 R N 1.084 121.694 120.500 0.182 0.000 2.604 191 R HA 0.788 5.102 4.340 -0.043 0.000 0.281 191 R C -1.405 174.879 176.300 -0.027 0.000 1.020 191 R CA -0.762 55.314 56.100 -0.040 0.000 0.899 191 R CB 2.037 32.106 30.300 -0.385 0.000 1.205 191 R HN 0.705 nan 8.270 nan 0.000 0.450 192 A N 4.233 127.032 122.820 -0.036 0.000 2.273 192 A HA 0.549 4.844 4.320 -0.043 0.000 0.320 192 A C -0.899 176.552 177.584 -0.221 0.000 1.358 192 A CA -0.701 51.253 52.037 -0.138 0.000 0.910 192 A CB 0.039 18.933 19.000 -0.176 0.000 1.159 192 A HN 0.587 nan 8.150 nan 0.000 0.526 193 F N 1.350 121.281 119.950 -0.032 0.000 2.444 193 F HA 0.370 4.872 4.527 -0.041 0.000 0.331 193 F C 1.584 177.404 175.800 0.034 0.000 1.167 193 F CA 0.820 58.835 58.000 0.024 0.000 1.262 193 F CB 1.235 40.267 39.000 0.054 0.000 1.196 193 F HN 0.621 nan 8.300 nan 0.000 0.583 194 A N 0.383 123.425 122.820 0.370 0.000 2.132 194 A HA 0.184 4.478 4.320 -0.043 0.000 0.213 194 A C 0.680 178.569 177.584 0.507 0.000 1.154 194 A CA 1.037 53.335 52.037 0.435 0.000 0.753 194 A CB -0.566 18.711 19.000 0.461 0.000 0.826 194 A HN 0.722 nan 8.150 nan 0.000 0.469 195 T N -5.168 109.614 114.554 0.381 0.000 2.864 195 T HA 0.662 4.986 4.350 -0.043 0.000 0.299 195 T C 0.113 174.809 174.700 -0.006 0.000 1.166 195 T CA 0.124 62.378 62.100 0.256 0.000 1.007 195 T CB 1.431 70.395 68.868 0.160 0.000 1.219 195 T HN 1.959 nan 8.240 nan 0.000 0.506 196 G N 1.203 109.763 108.800 -0.401 0.000 2.447 196 G HA2 0.255 4.189 3.960 -0.043 0.000 0.220 196 G HA3 0.255 4.189 3.960 -0.043 0.000 0.220 196 G C -0.045 174.504 174.900 -0.585 0.000 1.261 196 G CA 0.002 44.477 45.100 -1.041 0.000 1.000 196 G HN 2.119 nan 8.290 nan 0.000 0.515 197 S N 0.033 115.415 115.700 -0.531 0.000 2.576 197 S HA 0.324 4.768 4.470 -0.043 0.000 0.272 197 S C 1.004 175.546 174.600 -0.096 0.000 1.352 197 S CA 0.957 59.009 58.200 -0.248 0.000 1.021 197 S CB 1.102 64.190 63.200 -0.187 0.000 0.887 197 S HN 0.587 nan 8.310 nan 0.000 0.542 198 D N 1.066 121.453 120.400 -0.021 0.000 2.144 198 D HA -0.108 4.506 4.640 -0.043 0.000 0.199 198 D C 1.347 177.627 176.300 -0.033 0.000 0.984 198 D CA 1.312 55.325 54.000 0.022 0.000 0.834 198 D CB -0.396 40.462 40.800 0.098 0.000 0.955 198 D HN 0.630 nan 8.370 nan 0.000 0.465 199 D N 0.381 120.754 120.400 -0.044 0.000 2.117 199 D HA -0.125 4.489 4.640 -0.043 0.000 0.197 199 D C 2.238 178.527 176.300 -0.019 0.000 0.987 199 D CA 1.518 55.491 54.000 -0.045 0.000 0.829 199 D CB -0.215 40.561 40.800 -0.040 0.000 0.961 199 D HN 0.246 nan 8.370 nan 0.000 0.460 200 S N 0.146 115.847 115.700 0.002 0.000 2.406 200 S HA -0.077 4.367 4.470 -0.043 0.000 0.228 200 S C 2.152 176.849 174.600 0.161 0.000 1.020 200 S CA 0.640 58.910 58.200 0.116 0.000 0.965 200 S CB -0.439 62.776 63.200 0.025 0.000 0.798 200 S HN 0.073 nan 8.310 nan 0.000 0.488 201 V N 1.377 121.315 119.914 0.040 0.000 2.871 201 V HA 0.180 4.274 4.120 -0.043 0.000 0.256 201 V C 0.723 176.698 176.094 -0.199 0.000 1.082 201 V CA 0.540 62.821 62.300 -0.031 0.000 1.105 201 V CB -1.340 30.485 31.823 0.004 0.000 0.713 201 V HN 0.551 nan 8.190 nan 0.000 0.473 202 R N 0.117 120.514 120.500 -0.172 0.000 2.855 202 R HA -0.143 4.171 4.340 -0.043 0.000 0.288 202 R C -0.913 175.200 176.300 -0.312 0.000 0.942 202 R CA 0.112 56.065 56.100 -0.245 0.000 0.705 202 R CB -1.661 28.443 30.300 -0.326 0.000 1.791 202 R HN 0.386 nan 8.270 nan 0.000 0.478 203 L N 1.534 122.603 121.223 -0.256 0.000 2.307 203 L HA 0.633 4.947 4.340 -0.043 0.000 0.284 203 L C 1.091 177.932 176.870 -0.049 0.000 1.023 203 L CA -0.729 53.923 54.840 -0.314 0.000 0.810 203 L CB 1.738 43.540 42.059 -0.429 0.000 1.231 203 L HN 0.477 nan 8.230 nan 0.000 0.423 204 A N 2.862 125.687 122.820 0.008 0.000 2.386 204 A HA 0.111 4.405 4.320 -0.043 0.000 0.246 204 A C 1.256 178.985 177.584 0.243 0.000 1.089 204 A CA -0.093 51.993 52.037 0.082 0.000 0.790 204 A CB 0.300 19.344 19.000 0.073 0.000 1.042 204 A HN 0.925 nan 8.150 nan 0.000 0.497 205 K N -0.245 120.250 120.400 0.159 0.000 2.147 205 K HA -0.168 4.126 4.320 -0.043 0.000 0.205 205 K C 0.246 177.040 176.600 0.324 0.000 1.049 205 K CA 1.831 58.230 56.287 0.187 0.000 0.936 205 K CB -0.046 32.490 32.500 0.060 0.000 0.722 205 K HN 0.847 nan 8.250 nan 0.000 0.446 206 D N -0.370 120.172 120.400 0.237 0.000 2.491 206 D HA -0.067 4.547 4.640 -0.043 0.000 0.228 206 D C -0.091 176.313 176.300 0.173 0.000 1.183 206 D CA -0.632 53.479 54.000 0.186 0.000 0.827 206 D CB -0.792 40.068 40.800 0.101 0.000 0.989 206 D HN 0.027 nan 8.370 nan 0.000 0.494 207 F N 2.571 122.557 119.950 0.061 0.000 2.593 207 F HA 0.067 4.569 4.527 -0.043 0.000 0.393 207 F C 0.734 176.449 175.800 -0.141 0.000 1.037 207 F CA 0.005 57.958 58.000 -0.079 0.000 1.195 207 F CB 0.017 38.900 39.000 -0.194 0.000 1.034 207 F HN -0.056 nan 8.300 nan 0.000 0.552 208 N N 2.327 120.649 118.700 -0.631 0.000 2.725 208 N HA -0.271 4.444 4.740 -0.043 0.000 0.249 208 N C 1.379 176.691 175.510 -0.330 0.000 1.103 208 N CA 1.122 53.828 53.050 -0.573 0.000 0.707 208 N CB -1.397 36.583 38.487 -0.846 0.000 1.043 208 N HN 0.733 nan 8.380 nan 0.000 0.553 209 S N -1.551 114.042 115.700 -0.179 0.000 2.419 209 S HA -0.033 4.411 4.470 -0.043 0.000 0.233 209 S C 1.913 176.432 174.600 -0.135 0.000 1.016 209 S CA 0.940 59.077 58.200 -0.104 0.000 0.974 209 S CB -0.081 63.101 63.200 -0.031 0.000 0.786 209 S HN 0.512 nan 8.310 nan 0.000 0.492 210 A N 1.700 124.411 122.820 -0.182 0.000 2.123 210 A HA 0.219 4.513 4.320 -0.043 0.000 0.214 210 A C 0.952 178.368 177.584 -0.280 0.000 1.152 210 A CA 0.322 52.237 52.037 -0.203 0.000 0.728 210 A CB -0.094 18.778 19.000 -0.214 0.000 0.814 210 A HN 0.556 nan 8.150 nan 0.000 0.464 211 N N -0.734 117.715 118.700 -0.419 0.000 2.726 211 N HA 0.181 4.895 4.740 -0.043 0.000 0.253 211 N C -2.644 172.554 175.510 -0.520 0.000 1.530 211 N CA -0.808 51.869 53.050 -0.622 0.000 0.772 211 N CB 1.250 38.758 38.487 -1.631 0.000 1.220 211 N HN -0.002 nan 8.380 nan 0.000 0.508 212 P HA -0.163 nan 4.420 nan 0.000 0.219 212 P C 1.353 178.632 177.300 -0.034 0.000 1.146 212 P CA 1.239 64.275 63.100 -0.107 0.000 0.808 212 P CB -0.022 31.659 31.700 -0.031 0.000 0.779 213 H N -2.784 116.227 119.070 -0.099 0.000 2.561 213 H HA -0.046 4.484 4.556 -0.043 0.000 0.278 213 H C 1.462 176.882 175.328 0.153 0.000 1.014 213 H CA 0.712 56.765 56.048 0.009 0.000 1.211 213 H CB -1.370 28.394 29.762 0.002 0.000 1.365 213 H HN 0.335 nan 8.280 nan 0.000 0.594 214 Y N 1.635 121.688 120.300 -0.412 0.000 2.457 214 Y HA 0.121 4.645 4.550 -0.044 0.000 0.292 214 Y C 1.292 177.176 175.900 -0.026 0.000 1.125 214 Y CA 0.100 58.056 58.100 -0.240 0.000 1.254 214 Y CB 0.504 38.837 38.460 -0.212 0.000 1.012 214 Y HN 0.508 nan 8.280 nan 0.000 0.555 215 G N 0.335 109.225 108.800 0.151 0.000 2.674 215 G HA2 -0.126 3.808 3.960 -0.043 0.000 0.686 215 G HA3 -0.126 3.808 3.960 -0.043 0.000 0.686 215 G C -0.854 174.203 174.900 0.263 0.000 1.195 215 G CA -0.470 44.744 45.100 0.191 0.000 0.776 215 G HN 0.221 nan 8.290 nan 0.000 0.654 216 Q N -0.599 119.320 119.800 0.198 0.000 1.981 216 Q HA 0.546 4.860 4.340 -0.043 0.000 0.157 216 Q C 0.020 176.035 176.000 0.024 0.000 0.503 216 Q CA -0.152 55.647 55.803 -0.006 0.000 0.695 216 Q CB 0.666 29.194 28.738 -0.351 0.000 1.038 216 Q HN 0.498 nan 8.270 nan 0.000 0.388 217 F N -0.246 119.906 119.950 0.336 0.000 2.432 217 F HA 0.495 4.996 4.527 -0.044 0.000 0.329 217 F C 1.239 177.155 175.800 0.193 0.000 1.076 217 F CA 0.223 58.368 58.000 0.243 0.000 1.018 217 F CB 1.284 40.372 39.000 0.146 0.000 1.201 217 F HN 0.586 nan 8.300 nan 0.000 0.489 218 G N 0.868 109.884 108.800 0.360 0.000 2.189 218 G HA2 -0.307 3.627 3.960 -0.043 0.000 0.267 218 G HA3 -0.307 3.627 3.960 -0.043 0.000 0.267 218 G C 0.898 175.892 174.900 0.157 0.000 0.975 218 G CA 0.574 45.795 45.100 0.201 0.000 0.644 218 G HN 0.619 nan 8.290 nan 0.000 0.537 219 L N 0.682 122.030 121.223 0.209 0.000 2.376 219 L HA 0.174 4.488 4.340 -0.043 0.000 0.219 219 L C 2.892 179.786 176.870 0.040 0.000 1.133 219 L CA 0.979 55.856 54.840 0.063 0.000 0.816 219 L CB -0.474 41.536 42.059 -0.080 0.000 0.933 219 L HN 0.309 nan 8.230 nan 0.000 0.449 220 G N -0.229 108.673 108.800 0.168 0.000 2.498 220 G HA2 -0.207 3.727 3.960 -0.043 0.000 0.219 220 G HA3 -0.207 3.727 3.960 -0.043 0.000 0.219 220 G C 1.529 176.419 174.900 -0.016 0.000 1.119 220 G CA 1.439 46.635 45.100 0.159 0.000 0.766 220 G HN 0.482 nan 8.290 nan 0.000 0.552 221 T N -3.090 111.439 114.554 -0.041 0.000 3.057 221 T HA 0.205 4.529 4.350 -0.043 0.000 0.254 221 T C 1.965 176.770 174.700 0.174 0.000 0.965 221 T CA 0.151 62.188 62.100 -0.104 0.000 0.978 221 T CB -0.012 68.678 68.868 -0.297 0.000 1.169 221 T HN 0.163 nan 8.240 nan 0.000 0.489 222 K N 1.986 122.453 120.400 0.112 0.000 2.209 222 K HA -0.026 4.268 4.320 -0.043 0.000 0.204 222 K C 1.785 178.435 176.600 0.083 0.000 1.048 222 K CA 1.701 58.046 56.287 0.097 0.000 0.940 222 K CB -0.290 32.245 32.500 0.059 0.000 0.729 222 K HN 0.627 nan 8.250 nan 0.000 0.451 223 T N -2.128 112.463 114.554 0.063 0.000 3.312 223 T HA 0.117 4.441 4.350 -0.043 0.000 0.251 223 T C -0.398 174.171 174.700 -0.218 0.000 1.012 223 T CA -0.590 61.441 62.100 -0.114 0.000 0.925 223 T CB -0.333 68.370 68.868 -0.276 0.000 1.049 223 T HN 0.087 nan 8.240 nan 0.000 0.583 224 W N 0.272 121.606 121.300 0.057 0.000 3.031 224 W HA 0.558 5.193 4.660 -0.043 0.000 0.337 224 W C -0.481 176.110 176.519 0.119 0.000 1.187 224 W CA -1.110 56.310 57.345 0.125 0.000 1.166 224 W CB 1.492 31.102 29.460 0.251 0.000 1.437 224 W HN 0.012 nan 8.180 nan 0.000 0.551 225 E N 1.448 121.871 120.200 0.371 0.000 2.109 225 E HA 0.477 4.801 4.350 -0.043 0.000 0.278 225 E C 0.807 177.545 176.600 0.231 0.000 0.954 225 E CA 0.552 57.091 56.400 0.232 0.000 0.779 225 E CB 0.596 30.387 29.700 0.153 0.000 1.093 225 E HN 0.648 nan 8.360 nan 0.000 0.401 226 G N 4.873 113.792 108.800 0.199 0.000 2.566 226 G HA2 -0.314 3.620 3.960 -0.043 0.000 0.280 226 G HA3 -0.314 3.620 3.960 -0.043 0.000 0.280 226 G C 0.187 175.174 174.900 0.145 0.000 1.225 226 G CA 0.218 45.406 45.100 0.147 0.000 0.966 226 G HN 0.713 nan 8.290 nan 0.000 0.560 227 D N 1.529 121.882 120.400 -0.078 0.000 2.370 227 D HA 0.421 5.035 4.640 -0.043 0.000 0.230 227 D C 2.111 177.996 176.300 -0.692 0.000 1.143 227 D CA 0.969 54.661 54.000 -0.513 0.000 0.834 227 D CB -0.207 40.296 40.800 -0.494 0.000 0.944 227 D HN 0.767 nan 8.370 nan 0.000 0.504 228 A N 0.987 123.650 122.820 -0.263 0.000 2.076 228 A HA -0.152 4.143 4.320 -0.043 0.000 0.220 228 A C 1.953 179.250 177.584 -0.479 0.000 1.160 228 A CA 0.612 52.558 52.037 -0.152 0.000 0.653 228 A CB -0.948 18.214 19.000 0.269 0.000 0.801 228 A HN 0.560 nan 8.150 nan 0.000 0.455 229 W N 0.109 120.959 121.300 -0.751 0.000 2.465 229 W HA -0.048 4.586 4.660 -0.044 0.000 0.268 229 W C 1.088 177.174 176.519 -0.721 0.000 1.242 229 W CA 0.923 57.411 57.345 -1.428 0.000 1.248 229 W CB -0.664 27.922 29.460 -1.457 0.000 1.118 229 W HN 0.267 nan 8.180 nan 0.000 0.587 230 K N 1.669 121.381 120.400 -1.147 0.000 2.209 230 K HA -0.102 4.192 4.320 -0.043 0.000 0.204 230 K C 1.560 177.857 176.600 -0.506 0.000 1.048 230 K CA 1.757 57.509 56.287 -0.891 0.000 0.940 230 K CB -0.256 31.632 32.500 -1.020 0.000 0.729 230 K HN 0.404 nan 8.250 nan 0.000 0.451 231 I N -4.091 116.178 120.570 -0.502 0.000 3.326 231 I HA 0.319 4.464 4.170 -0.043 0.000 0.336 231 I C 0.675 176.719 176.117 -0.122 0.000 1.543 231 I CA -0.487 60.571 61.300 -0.404 0.000 1.013 231 I CB 0.838 38.318 38.000 -0.868 0.000 1.468 231 I HN -0.166 nan 8.210 nan 0.000 0.515 232 G N 0.766 109.476 108.800 -0.150 0.000 3.181 232 G HA2 0.471 4.405 3.960 -0.043 0.000 0.219 232 G HA3 0.471 4.405 3.960 -0.043 0.000 0.219 232 G C 0.898 175.991 174.900 0.322 0.000 1.182 232 G CA 0.350 45.469 45.100 0.031 0.000 0.791 232 G HN 0.825 nan 8.290 nan 0.000 0.537 233 G N -0.162 108.796 108.800 0.263 0.000 2.547 233 G HA2 0.265 4.199 3.960 -0.043 0.000 0.271 233 G HA3 0.265 4.199 3.960 -0.043 0.000 0.271 233 G C 1.089 176.197 174.900 0.346 0.000 1.209 233 G CA 0.963 46.254 45.100 0.317 0.000 0.959 233 G HN 1.912 nan 8.290 nan 0.000 0.563 234 G N -2.392 106.633 108.800 0.375 0.000 2.141 234 G HA2 0.162 4.096 3.960 -0.043 0.000 0.242 234 G HA3 0.162 4.096 3.960 -0.043 0.000 0.242 234 G C 0.931 176.057 174.900 0.377 0.000 0.982 234 G CA 1.462 46.797 45.100 0.391 0.000 0.662 234 G HN 2.772 nan 8.290 nan 0.000 0.527 235 T N 0.062 114.842 114.554 0.377 0.000 2.940 235 T HA 0.409 4.733 4.350 -0.043 0.000 0.309 235 T C 0.316 175.251 174.700 0.391 0.000 1.056 235 T CA 0.264 62.591 62.100 0.378 0.000 1.137 235 T CB 1.222 70.334 68.868 0.408 0.000 0.976 235 T HN 0.895 nan 8.240 nan 0.000 0.547 236 N N 3.263 122.133 118.700 0.283 0.000 2.511 236 N HA 0.129 4.843 4.740 -0.043 0.000 0.249 236 N C -0.034 175.520 175.510 0.072 0.000 0.971 236 N CA -1.057 52.063 53.050 0.118 0.000 0.938 236 N CB 1.001 39.581 38.487 0.155 0.000 1.131 236 N HN 1.043 nan 8.380 nan 0.000 0.505 237 W N 1.839 123.147 121.300 0.012 0.000 2.653 237 W HA 0.455 5.088 4.660 -0.044 0.000 0.391 237 W C -0.209 176.200 176.519 -0.184 0.000 0.962 237 W CA -0.730 56.585 57.345 -0.050 0.000 1.900 237 W CB -0.595 28.878 29.460 0.022 0.000 1.176 237 W HN 0.372 nan 8.180 nan 0.000 0.582 238 G N 1.491 109.924 108.800 -0.612 0.000 3.329 238 G HA2 0.414 4.348 3.960 -0.043 0.000 0.180 238 G HA3 0.414 4.348 3.960 -0.043 0.000 0.180 238 G C -1.407 172.995 174.900 -0.829 0.000 1.640 238 G CA -0.229 44.438 45.100 -0.721 0.000 1.018 238 G HN 0.122 nan 8.290 nan 0.000 0.581 239 W N -1.955 119.262 121.300 -0.138 0.000 2.902 239 W HA 0.718 5.351 4.660 -0.045 0.000 0.346 239 W C -1.239 175.181 176.519 -0.165 0.000 1.139 239 W CA -0.870 56.453 57.345 -0.037 0.000 1.139 239 W CB 1.110 30.637 29.460 0.112 0.000 1.439 239 W HN 0.329 nan 8.180 nan 0.000 0.558 240 Y N 0.579 121.010 120.300 0.219 0.000 2.650 240 Y HA 0.843 5.371 4.550 -0.037 0.000 0.331 240 Y C 0.311 176.164 175.900 -0.078 0.000 1.082 240 Y CA -1.495 56.541 58.100 -0.107 0.000 1.171 240 Y CB 1.780 39.738 38.460 -0.836 0.000 1.326 240 Y HN 0.475 nan 8.280 nan 0.000 0.513 241 A N 0.636 123.578 122.820 0.203 0.000 2.556 241 A HA 0.736 5.030 4.320 -0.043 0.000 0.294 241 A C -2.519 175.445 177.584 0.634 0.000 1.091 241 A CA -0.651 51.644 52.037 0.431 0.000 0.704 241 A CB 1.635 20.862 19.000 0.378 0.000 1.300 241 A HN 0.653 nan 8.150 nan 0.000 0.406 242 Y N 0.963 121.645 120.300 0.636 0.000 2.479 242 Y HA 0.563 5.090 4.550 -0.040 0.000 0.338 242 Y C -1.712 174.516 175.900 0.547 0.000 1.055 242 Y CA -1.142 57.308 58.100 0.583 0.000 1.023 242 Y CB 2.012 40.850 38.460 0.630 0.000 1.287 242 Y HN 0.658 nan 8.280 nan 0.000 0.447 243 D N 7.910 128.219 120.400 -0.151 0.000 2.441 243 D HA 0.372 4.986 4.640 -0.043 0.000 0.231 243 D C -2.278 173.624 176.300 -0.663 0.000 1.073 243 D CA -2.405 51.513 54.000 -0.136 0.000 0.850 243 D CB 2.389 43.247 40.800 0.096 0.000 1.062 243 D HN 0.329 nan 8.370 nan 0.000 0.524 244 P HA -0.148 nan 4.420 nan 0.000 0.216 244 P C 1.285 178.485 177.300 -0.167 0.000 1.150 244 P CA 1.179 63.989 63.100 -0.483 0.000 0.843 244 P CB 0.415 31.981 31.700 -0.223 0.000 0.787 245 K N -0.129 120.228 120.400 -0.071 0.000 2.057 245 K HA -0.077 4.217 4.320 -0.043 0.000 0.206 245 K C 1.802 178.403 176.600 0.002 0.000 1.050 245 K CA 1.198 57.483 56.287 -0.003 0.000 0.935 245 K CB -0.465 32.057 32.500 0.037 0.000 0.715 245 K HN 0.110 nan 8.250 nan 0.000 0.439 246 L N 0.319 121.539 121.223 -0.005 0.000 2.492 246 L HA 0.014 4.328 4.340 -0.043 0.000 0.223 246 L C 0.522 177.401 176.870 0.014 0.000 1.132 246 L CA 0.092 54.946 54.840 0.024 0.000 0.850 246 L CB -0.416 41.685 42.059 0.070 0.000 0.966 246 L HN 0.352 nan 8.230 nan 0.000 0.454 247 N N 0.638 119.324 118.700 -0.023 0.000 2.735 247 N HA -0.209 4.505 4.740 -0.043 0.000 0.248 247 N C -0.793 174.818 175.510 0.169 0.000 1.083 247 N CA 0.571 53.689 53.050 0.114 0.000 0.703 247 N CB -1.198 37.371 38.487 0.136 0.000 1.005 247 N HN 0.272 nan 8.380 nan 0.000 0.550 248 L N 0.880 122.125 121.223 0.037 0.000 2.346 248 L HA 0.623 4.937 4.340 -0.043 0.000 0.276 248 L C 0.274 177.084 176.870 -0.099 0.000 1.006 248 L CA -1.249 53.504 54.840 -0.146 0.000 0.817 248 L CB 0.992 42.828 42.059 -0.370 0.000 1.272 248 L HN 0.164 nan 8.230 nan 0.000 0.421 249 F N 0.800 120.638 119.950 -0.186 0.000 2.523 249 F HA 0.779 5.280 4.527 -0.042 0.000 0.329 249 F C -1.271 174.323 175.800 -0.344 0.000 1.061 249 F CA -1.053 56.933 58.000 -0.023 0.000 0.967 249 F CB 0.931 40.007 39.000 0.125 0.000 1.218 249 F HN 0.155 nan 8.300 nan 0.000 0.480 250 Y N 1.483 121.998 120.300 0.358 0.000 2.512 250 Y HA 0.669 5.195 4.550 -0.041 0.000 0.348 250 Y C -0.771 175.359 175.900 0.384 0.000 0.990 250 Y CA -1.414 56.792 58.100 0.178 0.000 1.033 250 Y CB 1.847 40.340 38.460 0.055 0.000 1.259 250 Y HN 0.803 nan 8.280 nan 0.000 0.461 251 Y N -1.550 118.876 120.300 0.209 0.000 2.774 251 Y HA 0.805 5.331 4.550 -0.041 0.000 0.346 251 Y C -1.079 174.873 175.900 0.088 0.000 1.222 251 Y CA -1.893 56.247 58.100 0.066 0.000 1.088 251 Y CB 0.983 39.417 38.460 -0.044 0.000 1.354 251 Y HN 0.794 nan 8.280 nan 0.000 0.455 252 G N 1.045 109.788 108.800 -0.096 0.000 2.461 252 G HA2 0.534 4.469 3.960 -0.043 0.000 0.323 252 G HA3 0.534 4.469 3.960 -0.043 0.000 0.323 252 G C -1.170 173.789 174.900 0.097 0.000 1.229 252 G CA -0.720 44.300 45.100 -0.133 0.000 0.941 252 G HN 0.995 nan 8.290 nan 0.000 0.477 253 S N 1.100 116.931 115.700 0.218 0.000 2.586 253 S HA 0.721 5.165 4.470 -0.043 0.000 0.274 253 S C 0.937 175.692 174.600 0.258 0.000 1.281 253 S CA -0.121 58.303 58.200 0.375 0.000 1.035 253 S CB 1.694 65.262 63.200 0.614 0.000 0.962 253 S HN 0.943 nan 8.310 nan 0.000 0.512 254 G N 1.494 110.468 108.800 0.290 0.000 2.525 254 G HA2 0.245 4.179 3.960 -0.043 0.000 0.276 254 G HA3 0.245 4.179 3.960 -0.043 0.000 0.276 254 G C 0.141 175.232 174.900 0.319 0.000 1.388 254 G CA -0.891 44.400 45.100 0.318 0.000 1.050 254 G HN 0.939 nan 8.290 nan 0.000 0.520 255 N N 0.857 119.758 118.700 0.335 0.000 2.482 255 N HA 0.216 4.930 4.740 -0.043 0.000 0.260 255 N C -2.676 173.001 175.510 0.278 0.000 1.236 255 N CA -1.085 52.118 53.050 0.255 0.000 0.938 255 N CB 1.367 39.969 38.487 0.192 0.000 1.128 255 N HN 0.185 nan 8.380 nan 0.000 0.448 256 P HA 0.243 nan 4.420 nan 0.000 0.276 256 P C -1.129 176.351 177.300 0.301 0.000 1.244 256 P CA -0.440 62.857 63.100 0.328 0.000 0.801 256 P CB 0.999 32.828 31.700 0.215 0.000 1.006 257 A N 3.090 126.138 122.820 0.380 0.000 2.340 257 A HA 0.769 5.063 4.320 -0.043 0.000 0.331 257 A C -2.390 175.367 177.584 0.288 0.000 1.140 257 A CA -1.971 50.262 52.037 0.328 0.000 0.801 257 A CB 0.857 20.106 19.000 0.415 0.000 1.234 257 A HN 0.403 nan 8.150 nan 0.000 0.469 258 P HA 0.160 nan 4.420 nan 0.000 0.302 258 P C -0.007 177.340 177.300 0.080 0.000 1.307 258 P CA -0.355 62.559 63.100 -0.310 0.000 0.754 258 P CB 0.516 31.544 31.700 -1.120 0.000 1.298 259 W N -1.125 120.055 121.300 -0.199 0.000 2.425 259 W HA 0.015 4.649 4.660 -0.044 0.000 0.277 259 W C 1.187 177.728 176.519 0.036 0.000 1.231 259 W CA 0.583 57.926 57.345 -0.004 0.000 1.248 259 W CB -1.640 27.773 29.460 -0.079 0.000 1.117 259 W HN 0.270 nan 8.180 nan 0.000 0.568 260 N N 2.067 120.812 118.700 0.074 0.000 2.406 260 N HA -0.072 4.642 4.740 -0.043 0.000 0.274 260 N C 1.185 176.698 175.510 0.006 0.000 1.249 260 N CA 0.593 53.655 53.050 0.021 0.000 0.951 260 N CB 0.680 39.101 38.487 -0.109 0.000 1.241 260 N HN 0.304 nan 8.380 nan 0.000 0.485 261 E N 1.801 121.988 120.200 -0.021 0.000 2.204 261 E HA -0.137 4.187 4.350 -0.043 0.000 0.195 261 E C 1.003 177.633 176.600 0.050 0.000 0.990 261 E CA 1.634 57.959 56.400 -0.125 0.000 0.821 261 E CB -0.504 29.020 29.700 -0.293 0.000 0.750 261 E HN 0.462 nan 8.360 nan 0.000 0.477 262 T N 0.451 115.040 114.554 0.059 0.000 2.962 262 T HA -0.001 4.323 4.350 -0.043 0.000 0.270 262 T C 1.479 176.228 174.700 0.082 0.000 1.088 262 T CA 1.349 63.494 62.100 0.075 0.000 1.127 262 T CB -0.198 68.709 68.868 0.065 0.000 0.883 262 T HN 0.202 nan 8.240 nan 0.000 0.493 263 M N 1.173 120.821 119.600 0.079 0.000 2.618 263 M HA 0.120 4.575 4.480 -0.043 0.000 0.240 263 M C 0.571 176.961 176.300 0.150 0.000 1.123 263 M CA 0.590 55.953 55.300 0.106 0.000 1.060 263 M CB 0.209 32.865 32.600 0.095 0.000 1.535 263 M HN 0.186 nan 8.290 nan 0.000 0.507 264 R N -0.189 120.400 120.500 0.148 0.000 2.684 264 R HA 0.353 4.667 4.340 -0.043 0.000 0.252 264 R C -3.087 173.301 176.300 0.146 0.000 1.628 264 R CA -1.399 54.811 56.100 0.183 0.000 1.622 264 R CB -0.379 30.052 30.300 0.217 0.000 1.418 264 R HN -0.123 nan 8.270 nan 0.000 0.697 265 P HA 0.234 nan 4.420 nan 0.000 0.267 265 P C 0.291 177.516 177.300 -0.126 0.000 1.200 265 P CA 0.977 64.046 63.100 -0.052 0.000 0.772 265 P CB 1.150 32.818 31.700 -0.053 0.000 0.855 266 G N 2.117 110.746 108.800 -0.284 0.000 2.459 266 G HA2 -0.125 3.809 3.960 -0.043 0.000 0.685 266 G HA3 -0.125 3.809 3.960 -0.043 0.000 0.685 266 G C 0.056 174.787 174.900 -0.281 0.000 1.303 266 G CA -0.459 44.475 45.100 -0.277 0.000 0.907 266 G HN 0.345 nan 8.290 nan 0.000 0.632 267 D N 0.612 120.827 120.400 -0.309 0.000 2.309 267 D HA -0.018 4.596 4.640 -0.043 0.000 0.212 267 D C 1.480 177.528 176.300 -0.419 0.000 0.968 267 D CA 1.252 55.078 54.000 -0.291 0.000 0.882 267 D CB -0.089 40.528 40.800 -0.304 0.000 0.918 267 D HN 0.589 nan 8.370 nan 0.000 0.503 268 N N 0.528 118.774 118.700 -0.757 0.000 2.735 268 N HA -0.200 4.514 4.740 -0.043 0.000 0.248 268 N C -0.461 174.841 175.510 -0.347 0.000 1.083 268 N CA 0.614 52.942 53.050 -1.203 0.000 0.703 268 N CB -1.367 36.514 38.487 -1.010 0.000 1.005 268 N HN 0.395 nan 8.380 nan 0.000 0.550 269 K N -0.681 119.528 120.400 -0.319 0.000 2.295 269 K HA 0.077 4.371 4.320 -0.043 0.000 0.270 269 K C 0.276 176.988 176.600 0.186 0.000 1.011 269 K CA 0.103 56.176 56.287 -0.356 0.000 0.953 269 K CB 0.386 32.130 32.500 -1.259 0.000 0.956 269 K HN 0.196 nan 8.250 nan 0.000 0.477 270 W N 2.313 123.850 121.300 0.396 0.000 2.102 270 W HA 0.089 4.724 4.660 -0.041 0.000 0.357 270 W C 0.362 177.071 176.519 0.318 0.000 0.717 270 W CA -0.512 57.006 57.345 0.288 0.000 2.518 270 W CB 0.072 29.767 29.460 0.392 0.000 2.010 270 W HN 0.529 nan 8.180 nan 0.000 0.672 271 T N -2.527 112.264 114.554 0.395 0.000 2.788 271 T HA 0.228 4.552 4.350 -0.043 0.000 0.287 271 T C 1.108 175.922 174.700 0.190 0.000 1.007 271 T CA -0.331 61.977 62.100 0.346 0.000 1.005 271 T CB 0.803 69.866 68.868 0.325 0.000 1.012 271 T HN 0.168 nan 8.240 nan 0.000 0.530 272 M N -0.620 119.084 119.600 0.173 0.000 2.393 272 M HA -0.144 4.310 4.480 -0.043 0.000 0.201 272 M C -0.111 176.148 176.300 -0.069 0.000 0.403 272 M CA 0.689 56.033 55.300 0.073 0.000 0.471 272 M CB -3.289 29.348 32.600 0.061 0.000 1.669 272 M HN 0.901 nan 8.290 nan 0.000 0.864 273 T N 0.645 115.147 114.554 -0.087 0.000 2.829 273 T HA 0.752 5.076 4.350 -0.043 0.000 0.280 273 T C 0.612 174.960 174.700 -0.587 0.000 0.999 273 T CA -0.613 61.248 62.100 -0.398 0.000 0.983 273 T CB 2.127 70.644 68.868 -0.585 0.000 0.968 273 T HN 0.258 nan 8.240 nan 0.000 0.446 274 I N 2.873 123.121 120.570 -0.537 0.000 2.352 274 I HA 0.329 4.473 4.170 -0.043 0.000 0.290 274 I C -0.672 175.087 176.117 -0.597 0.000 1.036 274 I CA -0.458 60.588 61.300 -0.423 0.000 1.336 274 I CB 0.672 38.590 38.000 -0.137 0.000 1.407 274 I HN 0.538 nan 8.210 nan 0.000 0.497 275 W N 4.032 124.949 121.300 -0.640 0.000 2.639 275 W HA 0.656 5.293 4.660 -0.039 0.000 0.347 275 W C 0.345 176.193 176.519 -1.119 0.000 1.067 275 W CA -0.817 56.013 57.345 -0.857 0.000 1.218 275 W CB 1.769 30.704 29.460 -0.875 0.000 1.393 275 W HN 0.441 nan 8.180 nan 0.000 0.557 276 G N 2.181 110.248 108.800 -1.222 0.000 2.990 276 G HA2 0.640 4.574 3.960 -0.043 0.000 0.300 276 G HA3 0.640 4.574 3.960 -0.043 0.000 0.300 276 G C -1.003 173.358 174.900 -0.898 0.000 1.498 276 G CA -0.850 43.411 45.100 -1.398 0.000 1.074 276 G HN 0.386 nan 8.290 nan 0.000 0.542 277 R N 1.252 121.180 120.500 -0.954 0.000 2.711 277 R HA 0.318 4.632 4.340 -0.043 0.000 0.284 277 R C -1.006 174.928 176.300 -0.610 0.000 0.968 277 R CA -0.904 54.716 56.100 -0.800 0.000 0.924 277 R CB 2.379 32.074 30.300 -1.009 0.000 1.162 277 R HN 0.593 nan 8.270 nan 0.000 0.465 278 D N 1.546 121.760 120.400 -0.311 0.000 2.425 278 D HA -0.048 4.567 4.640 -0.043 0.000 0.247 278 D C 0.974 177.334 176.300 0.100 0.000 1.147 278 D CA -0.239 53.703 54.000 -0.097 0.000 0.879 278 D CB 0.918 41.662 40.800 -0.093 0.000 1.179 278 D HN 0.320 nan 8.370 nan 0.000 0.456 279 L N 3.817 125.223 121.223 0.305 0.000 2.046 279 L HA -0.077 4.237 4.340 -0.043 0.000 0.208 279 L C 1.209 178.293 176.870 0.357 0.000 1.077 279 L CA 1.971 57.086 54.840 0.459 0.000 0.747 279 L CB -0.505 41.752 42.059 0.330 0.000 0.896 279 L HN 0.566 nan 8.230 nan 0.000 0.432 280 D N -1.423 119.104 120.400 0.212 0.000 2.117 280 D HA -0.140 4.474 4.640 -0.043 0.000 0.198 280 D C 2.027 178.440 176.300 0.188 0.000 0.982 280 D CA 1.873 55.988 54.000 0.191 0.000 0.828 280 D CB -0.021 40.838 40.800 0.099 0.000 0.967 280 D HN 0.560 nan 8.370 nan 0.000 0.464 281 T N -4.397 110.111 114.554 -0.077 0.000 3.014 281 T HA 0.334 4.658 4.350 -0.043 0.000 0.250 281 T C 1.805 175.830 174.700 -1.124 0.000 1.060 281 T CA 0.527 62.379 62.100 -0.413 0.000 1.040 281 T CB 0.624 69.326 68.868 -0.278 0.000 0.971 281 T HN 0.189 nan 8.240 nan 0.000 0.497 282 G N 1.944 110.155 108.800 -0.982 0.000 2.184 282 G HA2 -0.235 3.699 3.960 -0.043 0.000 0.264 282 G HA3 -0.235 3.699 3.960 -0.043 0.000 0.264 282 G C 0.172 174.602 174.900 -0.784 0.000 0.975 282 G CA 0.279 44.542 45.100 -1.395 0.000 0.642 282 G HN 0.495 nan 8.290 nan 0.000 0.536 283 M N 1.251 120.521 119.600 -0.550 0.000 2.246 283 M HA 0.507 4.961 4.480 -0.043 0.000 0.350 283 M C 0.937 177.058 176.300 -0.299 0.000 1.406 283 M CA -0.187 54.892 55.300 -0.370 0.000 1.089 283 M CB 0.420 32.871 32.600 -0.247 0.000 1.782 283 M HN 0.608 nan 8.290 nan 0.000 0.457 284 A N 3.954 126.610 122.820 -0.273 0.000 2.454 284 A HA 0.189 4.483 4.320 -0.043 0.000 0.260 284 A C 1.086 178.713 177.584 0.072 0.000 1.106 284 A CA -0.286 51.664 52.037 -0.144 0.000 0.780 284 A CB 0.168 19.136 19.000 -0.053 0.000 1.044 284 A HN 0.874 nan 8.150 nan 0.000 0.498 285 K N 2.859 123.259 120.400 -0.001 0.000 2.137 285 K HA 0.067 4.362 4.320 -0.043 0.000 0.202 285 K C 0.305 177.059 176.600 0.256 0.000 1.052 285 K CA 1.280 57.637 56.287 0.117 0.000 0.961 285 K CB 0.093 32.640 32.500 0.079 0.000 0.741 285 K HN 0.859 nan 8.250 nan 0.000 0.452 286 W N -1.546 119.803 121.300 0.081 0.000 3.137 286 W HA 0.639 5.275 4.660 -0.040 0.000 0.324 286 W C -1.051 175.452 176.519 -0.027 0.000 1.253 286 W CA -0.998 56.263 57.345 -0.139 0.000 1.183 286 W CB 0.565 29.946 29.460 -0.131 0.000 1.424 286 W HN 0.020 nan 8.180 nan 0.000 0.566 287 G N 1.421 110.248 108.800 0.046 0.000 2.734 287 G HA2 0.485 4.419 3.960 -0.043 0.000 0.293 287 G HA3 0.485 4.419 3.960 -0.043 0.000 0.293 287 G C -2.960 171.871 174.900 -0.115 0.000 1.422 287 G CA -0.704 44.226 45.100 -0.283 0.000 1.177 287 G HN 0.622 nan 8.290 nan 0.000 0.565 288 Y N 2.147 122.291 120.300 -0.260 0.000 2.328 288 Y HA 0.569 5.093 4.550 -0.044 0.000 0.333 288 Y C 0.159 175.833 175.900 -0.378 0.000 0.958 288 Y CA -0.937 56.898 58.100 -0.442 0.000 1.167 288 Y CB 1.890 40.032 38.460 -0.530 0.000 1.151 288 Y HN 0.522 nan 8.280 nan 0.000 0.470 289 Q N 6.225 125.524 119.800 -0.835 0.000 2.323 289 Q HA 0.171 4.485 4.340 -0.043 0.000 0.257 289 Q C 0.331 175.717 176.000 -1.023 0.000 1.022 289 Q CA -0.055 55.336 55.803 -0.686 0.000 0.919 289 Q CB 0.927 29.406 28.738 -0.432 0.000 1.220 289 Q HN 0.899 nan 8.270 nan 0.000 0.427 290 K N 1.445 121.403 120.400 -0.738 0.000 2.031 290 K HA -0.001 4.293 4.320 -0.043 0.000 0.205 290 K C 0.127 176.610 176.600 -0.194 0.000 1.049 290 K CA 1.060 57.041 56.287 -0.509 0.000 0.939 290 K CB 0.401 32.686 32.500 -0.357 0.000 0.717 290 K HN 0.401 nan 8.250 nan 0.000 0.438 291 T N 3.161 117.668 114.554 -0.079 0.000 3.060 291 T HA 0.273 4.597 4.350 -0.043 0.000 0.367 291 T C -2.718 171.993 174.700 0.018 0.000 1.229 291 T CA -1.592 60.568 62.100 0.099 0.000 1.104 291 T CB 1.599 70.684 68.868 0.362 0.000 1.083 291 T HN -0.145 nan 8.240 nan 0.000 0.524 292 P HA 0.161 nan 4.420 nan 0.000 0.271 292 P C 0.003 177.307 177.300 0.006 0.000 1.216 292 P CA 0.019 63.060 63.100 -0.097 0.000 0.776 292 P CB 0.129 31.747 31.700 -0.136 0.000 0.881 293 H N 0.296 119.251 119.070 -0.192 0.000 2.499 293 H HA -0.259 4.271 4.556 -0.043 0.000 0.321 293 H C -0.209 175.000 175.328 -0.198 0.000 1.026 293 H CA 0.286 56.201 56.048 -0.222 0.000 1.077 293 H CB -1.504 28.128 29.762 -0.218 0.000 1.612 293 H HN 0.371 nan 8.280 nan 0.000 0.374 294 D N 1.497 121.710 120.400 -0.311 0.000 2.506 294 D HA 0.000 4.614 4.640 -0.043 0.000 0.234 294 D C 0.831 176.674 176.300 -0.762 0.000 1.143 294 D CA 1.079 54.896 54.000 -0.306 0.000 0.871 294 D CB 0.642 41.363 40.800 -0.132 0.000 1.190 294 D HN 0.759 nan 8.370 nan 0.000 0.459 295 E N 2.418 121.857 120.200 -1.269 0.000 2.715 295 E HA 0.123 4.447 4.350 -0.043 0.000 0.224 295 E C -0.038 175.313 176.600 -2.083 0.000 0.962 295 E CA -0.264 55.121 56.400 -1.692 0.000 1.145 295 E CB 0.627 29.087 29.700 -2.068 0.000 1.083 295 E HN 0.627 nan 8.360 nan 0.000 0.506 296 W N 0.543 121.172 121.300 -1.119 0.000 2.055 296 W HA 0.171 4.805 4.660 -0.044 0.000 0.293 296 W C -0.015 175.900 176.519 -1.007 0.000 0.886 296 W CA -0.459 55.989 57.345 -1.495 0.000 1.384 296 W CB 0.561 28.862 29.460 -1.933 0.000 1.068 296 W HN 0.046 nan 8.180 nan 0.000 0.513 297 D N 1.109 121.179 120.400 -0.550 0.000 2.716 297 D HA -0.242 4.372 4.640 -0.043 0.000 0.239 297 D C -0.362 175.940 176.300 0.003 0.000 1.125 297 D CA 0.659 54.402 54.000 -0.428 0.000 0.681 297 D CB -1.817 38.405 40.800 -0.964 0.000 1.070 297 D HN 0.246 nan 8.370 nan 0.000 0.432 298 F N 0.259 120.276 119.950 0.112 0.000 2.833 298 F HA 0.439 4.939 4.527 -0.044 0.000 0.327 298 F C 1.661 177.570 175.800 0.182 0.000 1.184 298 F CA -0.592 57.500 58.000 0.153 0.000 1.328 298 F CB -0.176 38.905 39.000 0.136 0.000 1.440 298 F HN 0.230 nan 8.300 nan 0.000 0.569 299 A N 1.028 124.088 122.820 0.400 0.000 2.567 299 A HA 0.019 4.313 4.320 -0.043 0.000 0.263 299 A C 1.412 179.156 177.584 0.267 0.000 1.030 299 A CA 0.611 52.877 52.037 0.382 0.000 0.833 299 A CB -0.351 19.014 19.000 0.608 0.000 0.924 299 A HN 0.730 nan 8.150 nan 0.000 0.518 300 G N 1.857 110.781 108.800 0.206 0.000 3.452 300 G HA2 0.294 4.228 3.960 -0.043 0.000 0.258 300 G HA3 0.294 4.228 3.960 -0.043 0.000 0.258 300 G C 0.784 175.731 174.900 0.079 0.000 1.305 300 G CA 0.527 45.720 45.100 0.155 0.000 1.514 300 G HN 1.617 nan 8.290 nan 0.000 0.593 301 V N -2.827 117.043 119.914 -0.072 0.000 3.649 301 V HA 0.190 4.284 4.120 -0.043 0.000 0.275 301 V C 0.753 176.766 176.094 -0.134 0.000 1.281 301 V CA -0.881 61.256 62.300 -0.272 0.000 1.143 301 V CB -1.175 30.082 31.823 -0.943 0.000 0.892 301 V HN 0.328 nan 8.190 nan 0.000 0.441 302 N N 1.904 120.655 118.700 0.085 0.000 2.344 302 N HA 0.010 4.724 4.740 -0.043 0.000 0.236 302 N C 0.149 175.847 175.510 0.314 0.000 1.279 302 N CA 0.045 53.179 53.050 0.139 0.000 0.882 302 N CB 0.229 38.629 38.487 -0.145 0.000 1.110 302 N HN 0.594 nan 8.380 nan 0.000 0.436 303 Q N 1.204 121.187 119.800 0.304 0.000 2.342 303 Q HA -0.117 4.197 4.340 -0.043 0.000 0.330 303 Q C -0.940 175.225 176.000 0.276 0.000 1.117 303 Q CA 0.348 56.322 55.803 0.285 0.000 1.010 303 Q CB 0.459 29.252 28.738 0.092 0.000 1.204 303 Q HN 0.361 nan 8.270 nan 0.000 0.400 304 M N 4.143 123.873 119.600 0.217 0.000 2.227 304 M HA 0.345 4.800 4.480 -0.043 0.000 0.335 304 M C -1.090 175.270 176.300 0.101 0.000 1.053 304 M CA -0.682 54.698 55.300 0.133 0.000 0.973 304 M CB 1.503 34.170 32.600 0.113 0.000 1.623 304 M HN 0.346 nan 8.290 nan 0.000 0.434 305 V N 5.479 125.409 119.914 0.026 0.000 2.378 305 V HA 0.501 4.595 4.120 -0.043 0.000 0.288 305 V C -0.089 175.924 176.094 -0.135 0.000 1.016 305 V CA -0.704 61.589 62.300 -0.011 0.000 0.840 305 V CB 1.731 33.536 31.823 -0.030 0.000 0.994 305 V HN 0.695 nan 8.190 nan 0.000 0.431 306 L N 5.486 126.618 121.223 -0.151 0.000 2.289 306 L HA 0.811 5.125 4.340 -0.043 0.000 0.285 306 L C 0.370 177.049 176.870 -0.319 0.000 1.049 306 L CA -0.094 54.529 54.840 -0.363 0.000 0.804 306 L CB 1.658 43.325 42.059 -0.654 0.000 1.195 306 L HN 0.835 nan 8.230 nan 0.000 0.428 307 T N -1.958 112.398 114.554 -0.330 0.000 2.864 307 T HA 0.460 4.784 4.350 -0.043 0.000 0.299 307 T C -1.196 173.417 174.700 -0.146 0.000 1.166 307 T CA -0.981 60.974 62.100 -0.242 0.000 1.007 307 T CB 2.537 71.093 68.868 -0.520 0.000 1.219 307 T HN 0.372 nan 8.240 nan 0.000 0.506 308 D N 2.058 122.448 120.400 -0.017 0.000 2.462 308 D HA 0.420 5.034 4.640 -0.043 0.000 0.245 308 D C -0.467 175.853 176.300 0.034 0.000 1.122 308 D CA -0.251 53.754 54.000 0.009 0.000 0.864 308 D CB 1.879 42.721 40.800 0.070 0.000 1.098 308 D HN 0.577 nan 8.370 nan 0.000 0.541 309 Q N 1.315 121.116 119.800 0.002 0.000 2.501 309 Q HA 0.465 4.779 4.340 -0.043 0.000 0.288 309 Q C -2.729 173.272 176.000 0.003 0.000 1.051 309 Q CA -1.992 53.825 55.803 0.024 0.000 0.788 309 Q CB 3.344 32.102 28.738 0.033 0.000 1.469 309 Q HN 0.165 nan 8.270 nan 0.000 0.416 310 P HA 0.127 nan 4.420 nan 0.000 0.286 310 P C -0.786 176.506 177.300 -0.013 0.000 1.269 310 P CA -0.211 62.888 63.100 -0.002 0.000 0.787 310 P CB 0.966 32.670 31.700 0.006 0.000 0.920 311 V N 5.164 125.063 119.914 -0.026 0.000 2.311 311 V HA 0.173 4.267 4.120 -0.043 0.000 0.275 311 V C 0.747 176.823 176.094 -0.030 0.000 1.022 311 V CA -0.439 61.840 62.300 -0.034 0.000 0.830 311 V CB -0.227 31.566 31.823 -0.051 0.000 1.012 311 V HN 0.660 nan 8.190 nan 0.000 0.452 312 N N 4.526 123.212 118.700 -0.024 0.000 2.735 312 N HA -0.224 4.490 4.740 -0.043 0.000 0.248 312 N C 1.168 176.668 175.510 -0.017 0.000 1.083 312 N CA 1.344 54.382 53.050 -0.021 0.000 0.703 312 N CB -1.018 37.453 38.487 -0.026 0.000 1.005 312 N HN 1.364 nan 8.380 nan 0.000 0.550 313 G N -0.709 108.083 108.800 -0.013 0.000 2.234 313 G HA2 -0.334 3.600 3.960 -0.043 0.000 0.235 313 G HA3 -0.334 3.600 3.960 -0.043 0.000 0.235 313 G C -0.025 174.869 174.900 -0.010 0.000 0.997 313 G CA 0.628 45.723 45.100 -0.009 0.000 0.623 313 G HN 0.580 nan 8.290 nan 0.000 0.514 314 K N 0.692 121.082 120.400 -0.016 0.000 2.263 314 K HA 0.661 4.955 4.320 -0.043 0.000 0.272 314 K C 0.573 177.162 176.600 -0.018 0.000 1.033 314 K CA -1.022 55.254 56.287 -0.018 0.000 0.884 314 K CB 0.577 33.062 32.500 -0.026 0.000 1.107 314 K HN 0.089 nan 8.250 nan 0.000 0.460 315 M N 3.298 122.892 119.600 -0.010 0.000 2.260 315 M HA 0.038 4.492 4.480 -0.043 0.000 0.348 315 M C -1.126 175.162 176.300 -0.020 0.000 1.342 315 M CA 1.260 56.556 55.300 -0.007 0.000 1.040 315 M CB 0.333 32.936 32.600 0.005 0.000 1.810 315 M HN 0.590 nan 8.290 nan 0.000 0.453 316 T N 7.521 122.057 114.554 -0.030 0.000 2.952 316 T HA 0.575 4.899 4.350 -0.043 0.000 0.305 316 T C -2.813 171.850 174.700 -0.062 0.000 1.064 316 T CA -0.960 61.109 62.100 -0.051 0.000 1.008 316 T CB 1.899 70.725 68.868 -0.070 0.000 1.078 316 T HN 0.503 nan 8.240 nan 0.000 0.459 317 P HA 0.407 nan 4.420 nan 0.000 0.286 317 P C -0.929 176.285 177.300 -0.143 0.000 1.321 317 P CA -0.353 62.692 63.100 -0.092 0.000 0.790 317 P CB 0.441 32.104 31.700 -0.061 0.000 0.897 318 L N 3.806 124.922 121.223 -0.178 0.000 2.332 318 L HA 0.662 4.976 4.340 -0.043 0.000 0.269 318 L C 0.321 177.027 176.870 -0.274 0.000 1.016 318 L CA -1.263 53.452 54.840 -0.209 0.000 0.809 318 L CB 1.724 43.674 42.059 -0.182 0.000 1.280 318 L HN 0.255 nan 8.230 nan 0.000 0.447 319 L N 0.220 121.293 121.223 -0.250 0.000 2.438 319 L HA 0.616 4.930 4.340 -0.043 0.000 0.270 319 L C -1.036 175.742 176.870 -0.153 0.000 0.972 319 L CA 0.167 54.855 54.840 -0.254 0.000 0.831 319 L CB 1.985 43.883 42.059 -0.268 0.000 1.273 319 L HN 0.593 nan 8.230 nan 0.000 0.405 320 S N 3.174 118.803 115.700 -0.118 0.000 2.566 320 S HA 0.680 5.124 4.470 -0.043 0.000 0.298 320 S C -1.555 173.076 174.600 0.050 0.000 1.083 320 S CA -0.513 57.652 58.200 -0.059 0.000 0.978 320 S CB 1.451 64.580 63.200 -0.119 0.000 1.073 320 S HN 0.788 nan 8.310 nan 0.000 0.491 321 H N 1.124 120.150 119.070 -0.072 0.000 3.151 321 H HA 0.335 4.866 4.556 -0.043 0.000 0.333 321 H C -2.041 173.245 175.328 -0.070 0.000 1.093 321 H CA -0.484 55.524 56.048 -0.067 0.000 1.342 321 H CB 0.693 30.441 29.762 -0.025 0.000 1.983 321 H HN 0.551 nan 8.280 nan 0.000 0.503 322 I N 4.497 124.713 120.570 -0.591 0.000 2.330 322 I HA 0.072 4.216 4.170 -0.043 0.000 0.286 322 I C 0.076 175.753 176.117 -0.732 0.000 1.025 322 I CA -0.428 60.534 61.300 -0.564 0.000 1.197 322 I CB 1.185 38.887 38.000 -0.497 0.000 1.358 322 I HN 0.524 nan 8.210 nan 0.000 0.467 323 D N 4.401 124.532 120.400 -0.448 0.000 2.358 323 D HA 0.172 4.787 4.640 -0.043 0.000 0.244 323 D C 1.388 177.591 176.300 -0.161 0.000 1.163 323 D CA -0.289 53.549 54.000 -0.270 0.000 0.945 323 D CB 1.184 42.038 40.800 0.089 0.000 1.152 323 D HN 0.282 nan 8.370 nan 0.000 0.451 324 R N 1.017 121.477 120.500 -0.066 0.000 2.127 324 R HA -0.143 4.172 4.340 -0.043 0.000 0.238 324 R C 1.264 177.256 176.300 -0.512 0.000 1.134 324 R CA 1.077 57.150 56.100 -0.044 0.000 0.975 324 R CB -0.803 29.625 30.300 0.214 0.000 0.865 324 R HN 0.593 nan 8.270 nan 0.000 0.447 325 N N -0.070 118.184 118.700 -0.742 0.000 2.609 325 N HA -0.059 4.656 4.740 -0.043 0.000 0.190 325 N C 0.992 175.923 175.510 -0.965 0.000 1.157 325 N CA 1.135 53.298 53.050 -1.479 0.000 0.918 325 N CB -0.135 37.908 38.487 -0.740 0.000 0.978 325 N HN 0.282 nan 8.380 nan 0.000 0.448 326 G N -0.867 107.606 108.800 -0.545 0.000 2.157 326 G HA2 -0.205 3.729 3.960 -0.043 0.000 0.248 326 G HA3 -0.205 3.729 3.960 -0.043 0.000 0.248 326 G C -0.414 174.340 174.900 -0.244 0.000 0.979 326 G CA 0.225 45.128 45.100 -0.330 0.000 0.650 326 G HN 0.308 nan 8.290 nan 0.000 0.529 327 I N 0.822 121.233 120.570 -0.266 0.000 2.377 327 I HA 0.485 4.629 4.170 -0.043 0.000 0.293 327 I C 0.498 176.330 176.117 -0.476 0.000 0.987 327 I CA -1.271 59.794 61.300 -0.391 0.000 1.185 327 I CB 1.521 39.201 38.000 -0.533 0.000 1.341 327 I HN 0.158 nan 8.210 nan 0.000 0.455 328 L N 7.562 128.476 121.223 -0.515 0.000 2.260 328 L HA 0.380 4.694 4.340 -0.043 0.000 0.289 328 L C -1.303 175.302 176.870 -0.443 0.000 1.057 328 L CA -0.325 54.241 54.840 -0.456 0.000 0.811 328 L CB 0.360 42.074 42.059 -0.575 0.000 1.184 328 L HN 0.377 nan 8.230 nan 0.000 0.429 329 Y N 2.846 123.058 120.300 -0.146 0.000 2.360 329 Y HA 0.505 5.029 4.550 -0.042 0.000 0.337 329 Y C 0.256 176.082 175.900 -0.124 0.000 1.039 329 Y CA -0.613 57.425 58.100 -0.102 0.000 1.109 329 Y CB 2.205 40.661 38.460 -0.006 0.000 1.201 329 Y HN 0.409 nan 8.280 nan 0.000 0.458 330 T N 4.947 119.497 114.554 -0.007 0.000 2.881 330 T HA 0.628 4.952 4.350 -0.043 0.000 0.291 330 T C -1.082 173.539 174.700 -0.131 0.000 0.990 330 T CA -0.532 61.519 62.100 -0.082 0.000 0.976 330 T CB 0.655 69.456 68.868 -0.112 0.000 0.970 330 T HN 0.224 nan 8.240 nan 0.000 0.438 331 L N 2.730 123.847 121.223 -0.177 0.000 2.309 331 L HA 0.578 4.893 4.340 -0.043 0.000 0.261 331 L C 0.321 177.017 176.870 -0.289 0.000 1.021 331 L CA -0.960 53.713 54.840 -0.279 0.000 0.823 331 L CB 1.339 43.159 42.059 -0.398 0.000 1.366 331 L HN 0.486 nan 8.230 nan 0.000 0.423 332 N N 1.200 119.696 118.700 -0.340 0.000 2.442 332 N HA 0.062 4.776 4.740 -0.043 0.000 0.265 332 N C 0.829 176.129 175.510 -0.350 0.000 1.138 332 N CA -0.139 52.737 53.050 -0.290 0.000 0.956 332 N CB 0.992 39.318 38.487 -0.269 0.000 1.067 332 N HN 0.681 nan 8.380 nan 0.000 0.474 333 R N 2.815 123.196 120.500 -0.198 0.000 2.316 333 R HA 0.040 4.354 4.340 -0.043 0.000 0.202 333 R C 0.687 177.155 176.300 0.281 0.000 1.029 333 R CA 0.883 56.983 56.100 0.000 0.000 1.018 333 R CB 0.090 30.257 30.300 -0.222 0.000 0.888 333 R HN 0.571 nan 8.270 nan 0.000 0.471 334 E N 1.476 121.710 120.200 0.057 0.000 2.060 334 E HA -0.083 4.241 4.350 -0.043 0.000 0.189 334 E C 1.064 177.703 176.600 0.064 0.000 0.974 334 E CA 1.379 57.850 56.400 0.119 0.000 0.808 334 E CB 0.062 29.775 29.700 0.021 0.000 0.768 334 E HN 0.756 nan 8.360 nan 0.000 0.453 335 N N -1.568 116.988 118.700 -0.240 0.000 2.181 335 N HA 0.105 4.819 4.740 -0.043 0.000 0.207 335 N C 1.136 176.129 175.510 -0.863 0.000 1.182 335 N CA 0.486 53.318 53.050 -0.363 0.000 0.893 335 N CB 1.564 39.913 38.487 -0.229 0.000 1.032 335 N HN 0.151 nan 8.380 nan 0.000 0.513 336 G N 1.158 109.086 108.800 -1.454 0.000 2.176 336 G HA2 -0.265 3.669 3.960 -0.043 0.000 0.253 336 G HA3 -0.265 3.669 3.960 -0.043 0.000 0.253 336 G C -0.464 174.013 174.900 -0.705 0.000 0.979 336 G CA -0.301 43.785 45.100 -1.690 0.000 0.641 336 G HN 0.368 nan 8.290 nan 0.000 0.530 337 N N 0.182 118.578 118.700 -0.507 0.000 2.356 337 N HA 0.263 4.977 4.740 -0.043 0.000 0.252 337 N C 0.248 175.594 175.510 -0.273 0.000 1.241 337 N CA -0.016 52.853 53.050 -0.303 0.000 0.861 337 N CB 0.851 39.190 38.487 -0.246 0.000 1.075 337 N HN 0.389 nan 8.380 nan 0.000 0.461 338 L N 3.580 124.699 121.223 -0.172 0.000 2.313 338 L HA 0.271 4.585 4.340 -0.043 0.000 0.282 338 L C 0.693 177.470 176.870 -0.156 0.000 1.092 338 L CA 0.425 55.127 54.840 -0.230 0.000 0.831 338 L CB 0.230 42.149 42.059 -0.234 0.000 1.159 338 L HN 0.607 nan 8.230 nan 0.000 0.442 339 I N 4.145 124.620 120.570 -0.159 0.000 3.565 339 I HA 0.174 4.318 4.170 -0.043 0.000 0.287 339 I C -0.265 175.787 176.117 -0.108 0.000 1.193 339 I CA 0.207 61.433 61.300 -0.124 0.000 1.402 339 I CB 0.485 38.409 38.000 -0.127 0.000 1.284 339 I HN 0.283 nan 8.210 nan 0.000 0.454 340 V N 1.007 120.851 119.914 -0.116 0.000 2.789 340 V HA 0.770 4.864 4.120 -0.043 0.000 0.311 340 V C -0.731 175.268 176.094 -0.159 0.000 1.073 340 V CA -0.644 61.581 62.300 -0.124 0.000 0.921 340 V CB 1.802 33.548 31.823 -0.128 0.000 1.009 340 V HN 0.212 nan 8.190 nan 0.000 0.426 341 A N 3.126 125.823 122.820 -0.205 0.000 2.969 341 A HA 0.684 4.978 4.320 -0.043 0.000 0.303 341 A C -0.673 176.736 177.584 -0.291 0.000 1.198 341 A CA -0.498 51.328 52.037 -0.352 0.000 0.819 341 A CB 0.445 19.305 19.000 -0.232 0.000 1.385 341 A HN 0.606 nan 8.150 nan 0.000 0.479 342 E N 1.089 121.106 120.200 -0.305 0.000 2.244 342 E HA 0.352 4.676 4.350 -0.043 0.000 0.266 342 E C -0.671 175.794 176.600 -0.225 0.000 0.914 342 E CA -0.635 55.640 56.400 -0.209 0.000 0.794 342 E CB 1.833 31.443 29.700 -0.151 0.000 1.210 342 E HN 0.545 nan 8.360 nan 0.000 0.414 343 K N 0.904 121.225 120.400 -0.131 0.000 2.368 343 K HA 0.067 4.361 4.320 -0.043 0.000 0.282 343 K C 1.341 177.917 176.600 -0.041 0.000 1.035 343 K CA -0.121 56.109 56.287 -0.095 0.000 0.973 343 K CB 0.773 33.249 32.500 -0.040 0.000 0.957 343 K HN 0.289 nan 8.250 nan 0.000 0.474 344 V N -1.420 118.476 119.914 -0.030 0.000 3.217 344 V HA -0.017 4.077 4.120 -0.043 0.000 0.264 344 V C 0.493 176.715 176.094 0.214 0.000 1.135 344 V CA 0.931 63.279 62.300 0.080 0.000 1.142 344 V CB -0.381 31.452 31.823 0.018 0.000 0.754 344 V HN 0.779 nan 8.190 nan 0.000 0.484 345 D N 0.005 120.515 120.400 0.183 0.000 2.886 345 D HA 0.254 4.868 4.640 -0.043 0.000 0.216 345 D C -2.493 173.918 176.300 0.185 0.000 1.256 345 D CA -1.012 53.087 54.000 0.166 0.000 0.844 345 D CB 2.663 43.541 40.800 0.129 0.000 1.669 345 D HN -0.021 nan 8.370 nan 0.000 0.513 346 P HA -0.054 nan 4.420 nan 0.000 0.228 346 P C 1.010 178.374 177.300 0.108 0.000 1.151 346 P CA 0.453 63.612 63.100 0.098 0.000 0.770 346 P CB 0.197 31.943 31.700 0.077 0.000 0.786 347 A N 0.189 123.139 122.820 0.217 0.000 2.067 347 A HA 0.002 4.296 4.320 -0.043 0.000 0.219 347 A C 1.244 178.846 177.584 0.030 0.000 1.158 347 A CA 0.362 52.516 52.037 0.196 0.000 0.661 347 A CB -1.168 18.062 19.000 0.384 0.000 0.801 347 A HN 0.082 nan 8.150 nan 0.000 0.452 348 V N 2.355 122.273 119.914 0.006 0.000 2.539 348 V HA -0.059 4.035 4.120 -0.043 0.000 0.300 348 V C 0.946 176.836 176.094 -0.340 0.000 1.019 348 V CA 1.160 63.266 62.300 -0.323 0.000 1.160 348 V CB -0.328 31.305 31.823 -0.318 0.000 0.901 348 V HN 0.869 nan 8.190 nan 0.000 0.481 349 N N 3.238 121.634 118.700 -0.507 0.000 2.143 349 N HA -0.029 4.686 4.740 -0.043 0.000 0.222 349 N C 0.898 176.150 175.510 -0.430 0.000 1.264 349 N CA 0.494 53.229 53.050 -0.525 0.000 0.897 349 N CB 0.138 38.039 38.487 -0.977 0.000 1.092 349 N HN 0.439 nan 8.380 nan 0.000 0.516 350 V N -2.345 117.206 119.914 -0.605 0.000 2.594 350 V HA 0.226 4.320 4.120 -0.043 0.000 0.253 350 V C 0.316 176.262 176.094 -0.247 0.000 1.069 350 V CA 0.781 62.706 62.300 -0.626 0.000 1.082 350 V CB -1.083 29.837 31.823 -1.505 0.000 0.680 350 V HN 0.104 nan 8.190 nan 0.000 0.469 351 F N -0.957 118.885 119.950 -0.179 0.000 2.563 351 F HA 0.609 5.110 4.527 -0.044 0.000 0.316 351 F C 1.142 176.905 175.800 -0.061 0.000 1.076 351 F CA -1.387 56.561 58.000 -0.086 0.000 0.921 351 F CB 1.845 40.780 39.000 -0.108 0.000 1.209 351 F HN -0.354 nan 8.300 nan 0.000 0.462 352 K N 1.300 121.811 120.400 0.185 0.000 2.103 352 K HA -0.005 4.290 4.320 -0.043 0.000 0.204 352 K C 0.052 176.697 176.600 0.075 0.000 1.052 352 K CA 1.155 57.502 56.287 0.099 0.000 0.945 352 K CB 0.001 32.551 32.500 0.084 0.000 0.722 352 K HN 0.793 nan 8.250 nan 0.000 0.443 353 K N -2.256 118.199 120.400 0.091 0.000 2.809 353 K HA 0.238 4.532 4.320 -0.043 0.000 0.293 353 K C -1.345 175.259 176.600 0.007 0.000 1.061 353 K CA -0.775 55.539 56.287 0.046 0.000 0.837 353 K CB 0.919 33.426 32.500 0.011 0.000 1.524 353 K HN -0.261 nan 8.250 nan 0.000 0.370 354 V N 1.638 121.535 119.914 -0.028 0.000 2.370 354 V HA 0.202 4.296 4.120 -0.043 0.000 0.283 354 V C -0.645 175.433 176.094 -0.027 0.000 1.023 354 V CA -0.468 61.797 62.300 -0.058 0.000 0.857 354 V CB 1.334 33.130 31.823 -0.044 0.000 0.985 354 V HN 0.737 nan 8.190 nan 0.000 0.443 355 D N 4.180 124.571 120.400 -0.016 0.000 2.339 355 D HA 0.162 4.776 4.640 -0.043 0.000 0.256 355 D C 1.003 177.320 176.300 0.029 0.000 1.214 355 D CA -0.036 53.965 54.000 0.002 0.000 0.877 355 D CB 1.501 42.303 40.800 0.003 0.000 1.111 355 D HN 0.453 nan 8.370 nan 0.000 0.478 356 L N 3.614 124.843 121.223 0.010 0.000 2.275 356 L HA -0.122 4.192 4.340 -0.043 0.000 0.215 356 L C 2.289 179.184 176.870 0.041 0.000 1.119 356 L CA 0.822 55.672 54.840 0.016 0.000 0.790 356 L CB -0.045 42.002 42.059 -0.020 0.000 0.919 356 L HN 0.323 nan 8.230 nan 0.000 0.443 357 K N -0.425 119.984 120.400 0.016 0.000 2.099 357 K HA -0.053 4.241 4.320 -0.043 0.000 0.203 357 K C 2.167 178.772 176.600 0.008 0.000 1.047 357 K CA 1.650 57.923 56.287 -0.024 0.000 0.963 357 K CB -0.169 32.298 32.500 -0.055 0.000 0.759 357 K HN 0.329 nan 8.250 nan 0.000 0.451 358 T N -2.173 112.419 114.554 0.064 0.000 3.023 358 T HA 0.060 4.384 4.350 -0.043 0.000 0.266 358 T C 1.518 176.391 174.700 0.289 0.000 1.093 358 T CA 0.830 63.009 62.100 0.132 0.000 1.129 358 T CB -0.039 68.868 68.868 0.065 0.000 0.899 358 T HN 0.380 nan 8.240 nan 0.000 0.491 359 G N 1.487 110.442 108.800 0.258 0.000 2.148 359 G HA2 -0.220 3.714 3.960 -0.043 0.000 0.254 359 G HA3 -0.220 3.714 3.960 -0.043 0.000 0.254 359 G C 0.230 175.255 174.900 0.209 0.000 0.981 359 G CA 0.666 45.959 45.100 0.322 0.000 0.670 359 G HN 1.285 nan 8.290 nan 0.000 0.528 360 T N -2.556 112.044 114.554 0.078 0.000 2.916 360 T HA 0.726 5.050 4.350 -0.043 0.000 0.292 360 T C -3.239 171.382 174.700 -0.131 0.000 1.055 360 T CA -2.026 60.043 62.100 -0.051 0.000 1.009 360 T CB 3.334 72.158 68.868 -0.073 0.000 1.118 360 T HN -0.027 nan 8.240 nan 0.000 0.497 361 P HA 0.305 nan 4.420 nan 0.000 0.276 361 P C -0.643 176.475 177.300 -0.302 0.000 1.230 361 P CA -0.508 62.252 63.100 -0.566 0.000 0.776 361 P CB 0.529 31.299 31.700 -1.551 0.000 0.888 362 V N 5.535 125.358 119.914 -0.153 0.000 2.338 362 V HA 0.130 4.225 4.120 -0.043 0.000 0.255 362 V C 0.938 177.071 176.094 0.064 0.000 1.082 362 V CA -0.172 62.113 62.300 -0.025 0.000 0.951 362 V CB -0.753 31.076 31.823 0.010 0.000 1.102 362 V HN 0.477 nan 8.190 nan 0.000 0.489 363 R N 2.845 123.402 120.500 0.095 0.000 2.590 363 R HA 0.201 4.515 4.340 -0.043 0.000 0.274 363 R C -0.131 176.301 176.300 0.219 0.000 1.061 363 R CA -0.293 55.957 56.100 0.251 0.000 1.081 363 R CB 0.544 30.998 30.300 0.256 0.000 0.984 363 R HN 0.547 nan 8.270 nan 0.000 0.448 364 D N 3.152 123.717 120.400 0.276 0.000 2.427 364 D HA 0.186 4.800 4.640 -0.043 0.000 0.226 364 D C -1.811 174.621 176.300 0.219 0.000 1.076 364 D CA -2.614 51.526 54.000 0.233 0.000 0.849 364 D CB 1.669 42.651 40.800 0.304 0.000 1.052 364 D HN 0.163 nan 8.370 nan 0.000 0.515 365 P HA -0.153 nan 4.420 nan 0.000 0.218 365 P C 1.043 178.339 177.300 -0.006 0.000 1.146 365 P CA 0.842 63.981 63.100 0.065 0.000 0.813 365 P CB 0.348 32.057 31.700 0.015 0.000 0.778 366 E N -1.386 118.762 120.200 -0.088 0.000 2.204 366 E HA -0.141 4.183 4.350 -0.043 0.000 0.195 366 E C 0.364 176.612 176.600 -0.587 0.000 0.990 366 E CA 0.796 56.967 56.400 -0.381 0.000 0.821 366 E CB -0.222 29.127 29.700 -0.585 0.000 0.750 366 E HN 0.282 nan 8.360 nan 0.000 0.477 367 F N -0.279 119.755 119.950 0.140 0.000 2.791 367 F HA 0.396 4.897 4.527 -0.043 0.000 0.308 367 F C 0.416 176.407 175.800 0.318 0.000 1.138 367 F CA -0.620 57.481 58.000 0.169 0.000 1.294 367 F CB 0.674 39.711 39.000 0.062 0.000 0.975 367 F HN -0.038 nan 8.300 nan 0.000 0.512 368 A N 0.322 123.351 122.820 0.348 0.000 2.240 368 A HA 0.743 5.037 4.320 -0.043 0.000 0.292 368 A C 0.425 178.047 177.584 0.064 0.000 1.121 368 A CA -0.051 52.157 52.037 0.285 0.000 0.851 368 A CB 0.271 19.352 19.000 0.135 0.000 1.167 368 A HN 0.223 nan 8.150 nan 0.000 0.503 369 T N -1.598 112.797 114.554 -0.266 0.000 2.907 369 T HA 0.819 5.143 4.350 -0.043 0.000 0.292 369 T C -0.652 173.983 174.700 -0.108 0.000 1.043 369 T CA -0.837 61.111 62.100 -0.252 0.000 1.003 369 T CB 1.435 69.792 68.868 -0.851 0.000 1.084 369 T HN 1.250 nan 8.240 nan 0.000 0.483 370 R N 1.205 121.754 120.500 0.081 0.000 2.753 370 R HA 0.381 4.695 4.340 -0.043 0.000 0.272 370 R C -0.929 175.468 176.300 0.162 0.000 1.034 370 R CA -1.147 55.006 56.100 0.089 0.000 0.869 370 R CB 0.649 30.975 30.300 0.044 0.000 1.264 370 R HN 0.475 nan 8.270 nan 0.000 0.481 371 M N 1.998 121.673 119.600 0.125 0.000 2.252 371 M HA 0.030 4.484 4.480 -0.043 0.000 0.329 371 M C -0.056 176.332 176.300 0.147 0.000 1.101 371 M CA 1.306 56.686 55.300 0.133 0.000 1.117 371 M CB -0.528 32.133 32.600 0.101 0.000 1.563 371 M HN 0.816 nan 8.290 nan 0.000 0.445 372 D N 1.124 121.613 120.400 0.149 0.000 2.837 372 D HA -0.232 4.382 4.640 -0.043 0.000 0.230 372 D C -0.366 176.053 176.300 0.197 0.000 1.152 372 D CA 1.132 55.217 54.000 0.141 0.000 0.736 372 D CB -1.450 39.414 40.800 0.107 0.000 1.084 372 D HN 0.789 nan 8.370 nan 0.000 0.429 373 H N -0.262 118.864 119.070 0.093 0.000 3.086 373 H HA 0.410 4.940 4.556 -0.043 0.000 0.353 373 H C -1.323 174.081 175.328 0.127 0.000 1.134 373 H CA -0.799 55.302 56.048 0.089 0.000 1.248 373 H CB 1.367 31.169 29.762 0.066 0.000 1.878 373 H HN -0.068 nan 8.280 nan 0.000 0.527 374 K N 3.788 123.855 120.400 -0.555 0.000 2.334 374 K HA 0.473 4.767 4.320 -0.043 0.000 0.265 374 K C -0.243 176.042 176.600 -0.524 0.000 1.039 374 K CA -0.630 55.466 56.287 -0.318 0.000 0.920 374 K CB 0.606 33.043 32.500 -0.105 0.000 1.160 374 K HN 0.794 nan 8.250 nan 0.000 0.451 375 G N 2.239 110.929 108.800 -0.183 0.000 2.432 375 G HA2 0.233 4.168 3.960 -0.043 0.000 0.257 375 G HA3 0.233 4.168 3.960 -0.043 0.000 0.257 375 G C -0.328 174.658 174.900 0.145 0.000 1.238 375 G CA -0.248 44.876 45.100 0.040 0.000 0.838 375 G HN 0.639 nan 8.290 nan 0.000 0.547 376 T N -0.702 113.964 114.554 0.186 0.000 2.893 376 T HA 0.421 4.745 4.350 -0.043 0.000 0.291 376 T C 0.216 175.142 174.700 0.377 0.000 1.028 376 T CA -0.923 61.328 62.100 0.252 0.000 0.995 376 T CB 1.610 70.580 68.868 0.170 0.000 1.051 376 T HN 0.588 nan 8.240 nan 0.000 0.470 377 N N 0.620 119.572 118.700 0.419 0.000 2.727 377 N HA -0.134 4.580 4.740 -0.043 0.000 0.249 377 N C -0.592 175.115 175.510 0.328 0.000 1.048 377 N CA 0.422 53.725 53.050 0.421 0.000 0.714 377 N CB -1.122 37.574 38.487 0.349 0.000 0.959 377 N HN 0.746 nan 8.380 nan 0.000 0.544 378 I N 0.655 121.400 120.570 0.291 0.000 2.371 378 I HA 0.127 4.271 4.170 -0.043 0.000 0.290 378 I C 0.602 176.676 176.117 -0.072 0.000 1.028 378 I CA -0.198 61.189 61.300 0.145 0.000 1.345 378 I CB 0.978 39.117 38.000 0.230 0.000 1.407 378 I HN 0.079 nan 8.210 nan 0.000 0.501 379 c N 7.297 125.720 118.600 -0.293 0.000 2.441 379 c HA 0.493 5.038 4.570 -0.043 0.000 0.318 379 c C -2.296 171.372 174.090 -0.703 0.000 1.222 379 c CA -1.365 54.719 56.329 -0.408 0.000 1.474 379 c CB 1.721 44.054 42.510 -0.295 0.000 2.125 379 c HN 0.456 nan 8.230 nan 0.000 0.479 380 P HA 0.283 nan 4.420 nan 0.000 0.277 380 P C -0.196 177.056 177.300 -0.081 0.000 1.271 380 P CA -0.130 62.498 63.100 -0.786 0.000 0.795 380 P CB 0.590 31.661 31.700 -1.049 0.000 1.101 381 S N -0.339 115.399 115.700 0.063 0.000 2.661 381 S HA 0.406 4.850 4.470 -0.043 0.000 0.265 381 S C 1.408 176.199 174.600 0.318 0.000 1.225 381 S CA 0.104 58.398 58.200 0.157 0.000 0.986 381 S CB -0.077 63.170 63.200 0.077 0.000 1.008 381 S HN 0.441 nan 8.310 nan 0.000 0.565 382 A N 0.351 123.371 122.820 0.333 0.000 2.019 382 A HA -0.024 4.270 4.320 -0.043 0.000 0.219 382 A C 2.135 180.009 177.584 0.483 0.000 1.164 382 A CA 1.398 53.681 52.037 0.409 0.000 0.644 382 A CB -1.017 18.285 19.000 0.503 0.000 0.805 382 A HN 0.832 nan 8.150 nan 0.000 0.449 383 M N -0.833 118.901 119.600 0.224 0.000 2.557 383 M HA 0.144 4.599 4.480 -0.043 0.000 0.259 383 M C 1.202 177.754 176.300 0.420 0.000 1.086 383 M CA 0.715 56.153 55.300 0.231 0.000 1.096 383 M CB -0.557 32.050 32.600 0.012 0.000 1.424 383 M HN 0.592 nan 8.290 nan 0.000 0.488 384 G N 0.204 109.226 108.800 0.369 0.000 2.814 384 G HA2 -0.251 3.683 3.960 -0.043 0.000 0.677 384 G HA3 -0.251 3.683 3.960 -0.043 0.000 0.677 384 G C -0.345 174.774 174.900 0.365 0.000 1.429 384 G CA -0.801 44.462 45.100 0.270 0.000 0.868 384 G HN 0.246 nan 8.290 nan 0.000 0.553 385 F N 1.232 121.185 119.950 0.005 0.000 2.797 385 F HA 0.316 4.817 4.527 -0.044 0.000 0.302 385 F C 1.303 177.148 175.800 0.076 0.000 1.130 385 F CA 0.729 58.747 58.000 0.031 0.000 1.387 385 F CB -0.094 38.886 39.000 -0.033 0.000 1.107 385 F HN 0.655 nan 8.300 nan 0.000 0.577 386 H N -0.401 118.752 119.070 0.138 0.000 3.129 386 H HA 0.240 4.770 4.556 -0.043 0.000 0.342 386 H C -1.093 174.221 175.328 -0.022 0.000 1.092 386 H CA -0.333 55.728 56.048 0.022 0.000 1.310 386 H CB 1.556 31.297 29.762 -0.035 0.000 1.932 386 H HN -0.032 nan 8.280 nan 0.000 0.507 387 N N 1.037 119.742 118.700 0.009 0.000 3.384 387 N HA -0.033 4.681 4.740 -0.043 0.000 0.352 387 N C 0.738 176.286 175.510 0.063 0.000 1.466 387 N CA 0.075 53.088 53.050 -0.061 0.000 0.629 387 N CB 0.905 38.963 38.487 -0.715 0.000 1.810 387 N HN 0.663 nan 8.380 nan 0.000 0.575 388 Q N 0.084 119.882 119.800 -0.002 0.000 2.561 388 Q HA 0.183 4.497 4.340 -0.043 0.000 0.217 388 Q C 0.611 176.836 176.000 0.375 0.000 0.980 388 Q CA 0.426 56.407 55.803 0.295 0.000 0.927 388 Q CB -0.877 28.139 28.738 0.465 0.000 0.980 388 Q HN 0.455 nan 8.270 nan 0.000 0.525 389 G N 0.135 108.987 108.800 0.088 0.000 2.491 389 G HA2 0.364 4.298 3.960 -0.043 0.000 0.242 389 G HA3 0.364 4.298 3.960 -0.043 0.000 0.242 389 G C -0.885 174.072 174.900 0.095 0.000 1.266 389 G CA -0.582 44.565 45.100 0.077 0.000 0.844 389 G HN 0.171 nan 8.290 nan 0.000 0.571 390 V N 3.675 123.521 119.914 -0.114 0.000 2.333 390 V HA 0.199 4.293 4.120 -0.043 0.000 0.274 390 V C -0.336 175.684 176.094 -0.124 0.000 1.028 390 V CA -0.786 61.302 62.300 -0.353 0.000 0.851 390 V CB 1.106 32.416 31.823 -0.856 0.000 1.000 390 V HN 0.685 nan 8.190 nan 0.000 0.456 391 D N 2.560 122.993 120.400 0.054 0.000 2.387 391 D HA 0.530 5.144 4.640 -0.043 0.000 0.251 391 D C 0.244 176.735 176.300 0.318 0.000 1.141 391 D CA -0.060 54.066 54.000 0.210 0.000 0.987 391 D CB 1.781 42.719 40.800 0.232 0.000 1.116 391 D HN 0.622 nan 8.370 nan 0.000 0.491 392 S N -0.561 115.399 115.700 0.434 0.000 2.607 392 S HA 0.573 5.018 4.470 -0.043 0.000 0.303 392 S C -1.145 173.736 174.600 0.469 0.000 1.086 392 S CA -0.870 57.651 58.200 0.533 0.000 0.995 392 S CB 1.666 65.255 63.200 0.650 0.000 1.084 392 S HN 0.469 nan 8.310 nan 0.000 0.507 393 Y N 1.251 121.720 120.300 0.282 0.000 2.391 393 Y HA 0.528 5.053 4.550 -0.043 0.000 0.341 393 Y C -1.289 174.664 175.900 0.089 0.000 0.965 393 Y CA -0.947 57.212 58.100 0.098 0.000 1.067 393 Y CB 1.671 40.182 38.460 0.086 0.000 1.199 393 Y HN 0.861 nan 8.280 nan 0.000 0.450 394 D N 8.559 128.531 120.400 -0.714 0.000 2.359 394 D HA 0.302 4.916 4.640 -0.043 0.000 0.230 394 D C -1.943 173.798 176.300 -0.933 0.000 1.118 394 D CA -2.665 50.843 54.000 -0.819 0.000 0.844 394 D CB 1.779 41.957 40.800 -1.036 0.000 1.059 394 D HN 0.367 nan 8.370 nan 0.000 0.493 395 P HA -0.128 nan 4.420 nan 0.000 0.223 395 P C 0.696 177.914 177.300 -0.135 0.000 1.151 395 P CA 0.942 63.884 63.100 -0.264 0.000 0.787 395 P CB 0.623 32.376 31.700 0.087 0.000 0.788 396 E N 0.599 120.732 120.200 -0.110 0.000 2.016 396 E HA -0.084 4.240 4.350 -0.043 0.000 0.190 396 E C 2.218 178.779 176.600 -0.065 0.000 0.985 396 E CA 1.746 58.124 56.400 -0.036 0.000 0.802 396 E CB -0.358 29.355 29.700 0.022 0.000 0.762 396 E HN 0.310 nan 8.360 nan 0.000 0.448 397 S N 0.160 115.791 115.700 -0.114 0.000 2.562 397 S HA 0.036 4.480 4.470 -0.043 0.000 0.221 397 S C 0.484 175.005 174.600 -0.132 0.000 0.975 397 S CA -0.132 58.016 58.200 -0.086 0.000 0.918 397 S CB -0.085 63.088 63.200 -0.046 0.000 0.772 397 S HN 0.167 nan 8.310 nan 0.000 0.531 398 R N 0.841 121.191 120.500 -0.249 0.000 3.152 398 R HA -0.097 4.217 4.340 -0.043 0.000 0.252 398 R C -1.079 175.125 176.300 -0.161 0.000 0.930 398 R CA 0.861 56.842 56.100 -0.198 0.000 0.642 398 R CB -2.708 27.617 30.300 0.041 0.000 1.205 398 R HN 0.480 nan 8.270 nan 0.000 0.452 399 T N 0.796 115.092 114.554 -0.430 0.000 2.893 399 T HA 0.540 4.864 4.350 -0.043 0.000 0.293 399 T C -0.701 173.644 174.700 -0.592 0.000 1.027 399 T CA -0.799 61.032 62.100 -0.449 0.000 0.988 399 T CB 2.154 70.674 68.868 -0.578 0.000 1.043 399 T HN 0.215 nan 8.240 nan 0.000 0.461 400 L N 3.156 124.145 121.223 -0.390 0.000 2.307 400 L HA 0.578 4.892 4.340 -0.043 0.000 0.284 400 L C -1.578 174.998 176.870 -0.490 0.000 1.023 400 L CA -0.554 54.138 54.840 -0.246 0.000 0.810 400 L CB 0.523 42.596 42.059 0.024 0.000 1.231 400 L HN 0.611 nan 8.230 nan 0.000 0.423 401 Y N 4.862 125.194 120.300 0.054 0.000 2.504 401 Y HA 0.652 5.176 4.550 -0.044 0.000 0.339 401 Y C 0.524 176.454 175.900 0.051 0.000 0.974 401 Y CA -0.646 57.437 58.100 -0.029 0.000 1.232 401 Y CB 0.852 39.358 38.460 0.075 0.000 1.108 401 Y HN 0.691 nan 8.280 nan 0.000 0.509 402 A N 2.159 125.050 122.820 0.118 0.000 2.309 402 A HA 0.693 4.988 4.320 -0.043 0.000 0.298 402 A C 0.631 178.235 177.584 0.032 0.000 1.165 402 A CA -0.349 51.783 52.037 0.159 0.000 0.821 402 A CB 0.300 19.472 19.000 0.287 0.000 1.102 402 A HN 0.860 nan 8.150 nan 0.000 0.500 403 G N 2.102 110.885 108.800 -0.029 0.000 2.393 403 G HA2 0.523 4.457 3.960 -0.043 0.000 0.311 403 G HA3 0.523 4.457 3.960 -0.043 0.000 0.311 403 G C -0.340 174.413 174.900 -0.244 0.000 1.067 403 G CA -0.299 44.726 45.100 -0.125 0.000 1.000 403 G HN 0.643 nan 8.290 nan 0.000 0.422 404 L N 1.821 122.955 121.223 -0.149 0.000 2.332 404 L HA 0.491 4.805 4.340 -0.043 0.000 0.269 404 L C 0.101 176.953 176.870 -0.029 0.000 1.016 404 L CA -1.091 53.680 54.840 -0.114 0.000 0.809 404 L CB 1.948 43.948 42.059 -0.098 0.000 1.280 404 L HN 0.460 nan 8.230 nan 0.000 0.447 405 N N -1.289 117.438 118.700 0.045 0.000 2.361 405 N HA 0.375 5.089 4.740 -0.043 0.000 0.302 405 N C -1.219 174.293 175.510 0.004 0.000 1.074 405 N CA -0.697 52.455 53.050 0.171 0.000 0.850 405 N CB 1.625 40.322 38.487 0.349 0.000 1.228 405 N HN 0.485 nan 8.380 nan 0.000 0.491 406 H N 1.885 120.906 119.070 -0.083 0.000 2.423 406 H HA 0.493 5.023 4.556 -0.043 0.000 0.237 406 H C -1.457 173.894 175.328 0.038 0.000 1.391 406 H CA -0.317 55.581 56.048 -0.251 0.000 1.453 406 H CB -0.163 29.561 29.762 -0.062 0.000 1.484 406 H HN 0.456 nan 8.280 nan 0.000 0.505 407 I N 2.904 123.526 120.570 0.087 0.000 2.569 407 I HA 0.331 4.475 4.170 -0.043 0.000 0.290 407 I C -0.449 175.745 176.117 0.127 0.000 1.088 407 I CA -0.630 60.719 61.300 0.083 0.000 1.047 407 I CB 1.838 39.901 38.000 0.105 0.000 1.237 407 I HN 0.439 nan 8.210 nan 0.000 0.421 408 c N 5.284 123.841 118.600 -0.072 0.000 2.967 408 c HA 0.884 5.428 4.570 -0.043 0.000 0.372 408 c C -0.097 173.691 174.090 -0.503 0.000 1.455 408 c CA -0.576 55.672 56.329 -0.135 0.000 1.638 408 c CB 1.867 44.387 42.510 0.017 0.000 2.096 408 c HN 0.893 nan 8.230 nan 0.000 0.466 409 M N -0.034 119.376 119.600 -0.317 0.000 2.880 409 M HA 0.623 5.077 4.480 -0.043 0.000 0.269 409 M C -2.518 173.863 176.300 0.136 0.000 1.248 409 M CA -0.315 54.820 55.300 -0.276 0.000 0.821 409 M CB 1.838 34.452 32.600 0.023 0.000 1.650 409 M HN 0.363 nan 8.290 nan 0.000 0.479 410 D N 0.995 121.538 120.400 0.238 0.000 2.252 410 D HA 0.641 5.255 4.640 -0.043 0.000 0.245 410 D C -1.878 174.649 176.300 0.378 0.000 1.009 410 D CA 0.394 54.588 54.000 0.324 0.000 0.870 410 D CB 2.321 43.307 40.800 0.311 0.000 1.251 410 D HN 0.636 nan 8.370 nan 0.000 0.460 411 W N 2.199 123.573 121.300 0.123 0.000 3.425 411 W HA 0.365 4.999 4.660 -0.044 0.000 0.318 411 W C -1.791 174.771 176.519 0.071 0.000 1.201 411 W CA -0.656 56.758 57.345 0.116 0.000 1.212 411 W CB 1.251 30.787 29.460 0.126 0.000 1.355 411 W HN 0.443 nan 8.180 nan 0.000 0.515 412 E N 7.858 128.225 120.200 0.279 0.000 2.278 412 E HA 0.491 4.815 4.350 -0.043 0.000 0.272 412 E C -2.686 173.964 176.600 0.084 0.000 0.890 412 E CA -1.754 54.799 56.400 0.256 0.000 0.770 412 E CB 3.297 33.090 29.700 0.155 0.000 1.212 412 E HN 0.012 nan 8.360 nan 0.000 0.415 413 P HA 0.418 nan 4.420 nan 0.000 0.281 413 P C -1.047 176.282 177.300 0.049 0.000 1.281 413 P CA -0.469 62.606 63.100 -0.042 0.000 0.811 413 P CB 0.649 32.421 31.700 0.119 0.000 1.154 414 F N -2.739 117.216 119.950 0.009 0.000 2.678 414 F HA 0.503 5.005 4.527 -0.043 0.000 0.308 414 F C -0.754 175.052 175.800 0.011 0.000 1.118 414 F CA -1.625 56.381 58.000 0.010 0.000 0.959 414 F CB 0.426 39.418 39.000 -0.013 0.000 1.305 414 F HN -0.031 nan 8.300 nan 0.000 0.443 415 M N 4.012 123.788 119.600 0.294 0.000 2.243 415 M HA 0.620 5.074 4.480 -0.043 0.000 0.341 415 M C -0.335 176.139 176.300 0.290 0.000 1.130 415 M CA -0.247 55.178 55.300 0.209 0.000 1.162 415 M CB 0.721 33.417 32.600 0.161 0.000 1.497 415 M HN 0.877 nan 8.290 nan 0.000 0.456 416 L N 1.493 122.853 121.223 0.228 0.000 2.653 416 L HA 0.790 5.104 4.340 -0.043 0.000 0.257 416 L C -2.946 174.109 176.870 0.308 0.000 0.969 416 L CA -1.507 53.490 54.840 0.262 0.000 0.869 416 L CB 2.157 44.394 42.059 0.296 0.000 1.439 416 L HN 0.440 nan 8.230 nan 0.000 0.414 417 P HA 0.283 nan 4.420 nan 0.000 0.280 417 P C -1.867 175.565 177.300 0.220 0.000 1.272 417 P CA -0.249 62.983 63.100 0.221 0.000 0.819 417 P CB 1.231 32.994 31.700 0.105 0.000 1.122 418 Y N 1.131 121.359 120.300 -0.121 0.000 2.341 418 Y HA 0.545 5.068 4.550 -0.044 0.000 0.337 418 Y C -0.138 175.606 175.900 -0.259 0.000 1.014 418 Y CA -0.813 57.003 58.100 -0.473 0.000 1.111 418 Y CB 1.264 39.191 38.460 -0.889 0.000 1.194 418 Y HN 0.363 nan 8.280 nan 0.000 0.462 419 R N 4.967 124.842 120.500 -1.042 0.000 2.518 419 R HA 0.685 4.999 4.340 -0.043 0.000 0.296 419 R C -1.262 174.461 176.300 -0.962 0.000 1.080 419 R CA -0.641 54.975 56.100 -0.807 0.000 0.922 419 R CB 0.982 31.069 30.300 -0.356 0.000 1.184 419 R HN 0.915 nan 8.270 nan 0.000 0.445 420 A N 2.357 124.612 122.820 -0.941 0.000 2.580 420 A HA 0.373 4.667 4.320 -0.043 0.000 0.244 420 A C 1.335 178.737 177.584 -0.303 0.000 1.045 420 A CA 1.352 53.089 52.037 -0.501 0.000 0.761 420 A CB -0.303 18.581 19.000 -0.192 0.000 0.962 420 A HN 1.295 nan 8.150 nan 0.000 0.512 421 G N 1.161 109.819 108.800 -0.237 0.000 2.213 421 G HA2 -0.162 3.772 3.960 -0.043 0.000 0.226 421 G HA3 -0.162 3.772 3.960 -0.043 0.000 0.226 421 G C 0.136 174.909 174.900 -0.212 0.000 0.992 421 G CA 0.317 45.303 45.100 -0.190 0.000 0.632 421 G HN 0.878 nan 8.290 nan 0.000 0.511 422 Q N -0.354 119.306 119.800 -0.233 0.000 2.248 422 Q HA 0.691 5.005 4.340 -0.043 0.000 0.263 422 Q C -0.116 175.807 176.000 -0.129 0.000 1.007 422 Q CA -0.873 54.845 55.803 -0.142 0.000 0.877 422 Q CB 1.148 29.827 28.738 -0.099 0.000 1.315 422 Q HN 0.187 nan 8.270 nan 0.000 0.454 423 F N 1.025 120.957 119.950 -0.029 0.000 2.506 423 F HA 0.049 4.551 4.527 -0.042 0.000 0.351 423 F C 0.675 176.554 175.800 0.133 0.000 1.136 423 F CA 0.362 58.365 58.000 0.006 0.000 1.298 423 F CB 0.316 39.270 39.000 -0.077 0.000 1.145 423 F HN 0.393 nan 8.300 nan 0.000 0.593 424 F N 3.484 123.501 119.950 0.113 0.000 2.593 424 F HA 0.399 4.899 4.527 -0.043 0.000 0.336 424 F C -0.369 175.434 175.800 0.005 0.000 1.491 424 F CA -0.614 57.443 58.000 0.094 0.000 1.114 424 F CB -0.338 38.779 39.000 0.196 0.000 1.468 424 F HN 0.178 nan 8.300 nan 0.000 0.579 425 V N 1.204 120.981 119.914 -0.227 0.000 2.423 425 V HA 0.331 4.425 4.120 -0.043 0.000 0.233 425 V C 1.643 177.363 176.094 -0.623 0.000 1.067 425 V CA 1.017 62.944 62.300 -0.621 0.000 1.073 425 V CB -0.969 30.329 31.823 -0.876 0.000 0.715 425 V HN 0.734 nan 8.190 nan 0.000 0.485 426 G N 0.389 108.773 108.800 -0.695 0.000 2.248 426 G HA2 0.215 4.149 3.960 -0.043 0.000 0.263 426 G HA3 0.215 4.149 3.960 -0.043 0.000 0.263 426 G C -0.116 173.954 174.900 -1.384 0.000 1.082 426 G CA 0.366 44.773 45.100 -1.155 0.000 0.863 426 G HN 1.470 nan 8.290 nan 0.000 0.495 427 A N -1.284 120.775 122.820 -1.269 0.000 2.594 427 A HA 0.914 5.208 4.320 -0.043 0.000 0.296 427 A C -0.377 176.958 177.584 -0.415 0.000 1.061 427 A CA 0.469 51.996 52.037 -0.849 0.000 0.689 427 A CB 1.582 19.997 19.000 -0.974 0.000 1.280 427 A HN 1.631 nan 8.150 nan 0.000 0.406 428 T N 1.637 116.076 114.554 -0.190 0.000 2.792 428 T HA 0.656 4.980 4.350 -0.043 0.000 0.280 428 T C -1.060 173.601 174.700 -0.065 0.000 0.990 428 T CA -0.205 61.884 62.100 -0.019 0.000 0.960 428 T CB -0.049 68.891 68.868 0.120 0.000 0.939 428 T HN 0.546 nan 8.240 nan 0.000 0.439 429 L N 3.276 124.503 121.223 0.007 0.000 2.279 429 L HA 0.962 5.276 4.340 -0.043 0.000 0.262 429 L C -0.277 176.677 176.870 0.139 0.000 1.019 429 L CA -0.869 54.035 54.840 0.106 0.000 0.823 429 L CB 1.894 44.062 42.059 0.181 0.000 1.358 429 L HN 0.808 nan 8.230 nan 0.000 0.432 430 A N 1.664 124.584 122.820 0.166 0.000 2.381 430 A HA 0.884 5.178 4.320 -0.043 0.000 0.299 430 A C -1.060 176.567 177.584 0.071 0.000 1.049 430 A CA -0.413 51.727 52.037 0.173 0.000 0.715 430 A CB 1.208 20.356 19.000 0.248 0.000 1.222 430 A HN 0.607 nan 8.150 nan 0.000 0.428 431 M N 2.003 121.614 119.600 0.018 0.000 2.602 431 M HA 0.725 5.179 4.480 -0.043 0.000 0.312 431 M C -1.107 175.109 176.300 -0.141 0.000 1.181 431 M CA -0.574 54.590 55.300 -0.228 0.000 0.910 431 M CB 2.228 34.772 32.600 -0.093 0.000 1.723 431 M HN 0.837 nan 8.290 nan 0.000 0.459 432 Y N -0.886 119.431 120.300 0.028 0.000 2.713 432 Y HA 0.694 5.218 4.550 -0.043 0.000 0.335 432 Y C -3.199 172.684 175.900 -0.027 0.000 1.222 432 Y CA -3.059 55.033 58.100 -0.013 0.000 1.061 432 Y CB -0.483 37.983 38.460 0.010 0.000 1.314 432 Y HN 0.375 nan 8.280 nan 0.000 0.453 433 P HA 0.195 nan 4.420 nan 0.000 0.268 433 P C 0.318 177.689 177.300 0.119 0.000 1.208 433 P CA 0.612 63.772 63.100 0.099 0.000 0.777 433 P CB 0.634 32.374 31.700 0.066 0.000 0.875 434 G N 2.769 111.518 108.800 -0.084 0.000 2.684 434 G HA2 0.175 4.109 3.960 -0.043 0.000 0.255 434 G HA3 0.175 4.109 3.960 -0.043 0.000 0.255 434 G C -1.549 173.378 174.900 0.046 0.000 1.219 434 G CA -0.835 44.046 45.100 -0.364 0.000 0.901 434 G HN 0.368 nan 8.290 nan 0.000 0.548 435 P HA 0.026 nan 4.420 nan 0.000 0.245 435 P C 0.471 177.880 177.300 0.181 0.000 1.206 435 P CA 0.396 63.590 63.100 0.156 0.000 0.781 435 P CB 0.483 32.252 31.700 0.115 0.000 0.994 436 N N 0.090 119.031 118.700 0.401 0.000 2.230 436 N HA 0.082 4.796 4.740 -0.043 0.000 0.202 436 N C 1.181 176.469 175.510 -0.371 0.000 1.119 436 N CA 0.164 53.270 53.050 0.093 0.000 0.851 436 N CB 0.106 38.700 38.487 0.178 0.000 0.990 436 N HN 0.113 nan 8.380 nan 0.000 0.497 437 G N 1.658 110.134 108.800 -0.538 0.000 2.544 437 G HA2 0.135 4.070 3.960 -0.043 0.000 0.242 437 G HA3 0.135 4.070 3.960 -0.043 0.000 0.242 437 G C -1.403 172.988 174.900 -0.849 0.000 1.247 437 G CA -0.724 43.627 45.100 -1.248 0.000 0.840 437 G HN -0.025 nan 8.290 nan 0.000 0.578 438 P HA -0.100 nan 4.420 nan 0.000 0.216 438 P C 1.750 178.861 177.300 -0.315 0.000 1.150 438 P CA 2.225 65.012 63.100 -0.521 0.000 0.843 438 P CB 0.234 31.652 31.700 -0.470 0.000 0.787 439 T N -5.832 108.547 114.554 -0.291 0.000 3.132 439 T HA 0.296 4.620 4.350 -0.043 0.000 0.274 439 T C 0.502 175.107 174.700 -0.158 0.000 1.011 439 T CA -0.524 61.466 62.100 -0.182 0.000 0.899 439 T CB -0.594 68.188 68.868 -0.145 0.000 1.089 439 T HN 0.007 nan 8.240 nan 0.000 0.543 440 K N 0.693 120.975 120.400 -0.197 0.000 3.209 440 K HA -0.208 4.086 4.320 -0.043 0.000 0.289 440 K C 0.612 177.164 176.600 -0.080 0.000 1.191 440 K CA 1.158 57.372 56.287 -0.122 0.000 0.851 440 K CB -1.237 31.216 32.500 -0.078 0.000 1.242 440 K HN 0.480 nan 8.250 nan 0.000 0.480 441 K N 0.136 120.470 120.400 -0.110 0.000 2.502 441 K HA 0.066 4.360 4.320 -0.043 0.000 0.211 441 K C -0.229 176.318 176.600 -0.087 0.000 1.259 441 K CA -0.208 56.029 56.287 -0.084 0.000 0.983 441 K CB 0.569 33.010 32.500 -0.098 0.000 1.054 441 K HN 0.077 nan 8.250 nan 0.000 0.572 442 E N 1.127 121.274 120.200 -0.089 0.000 2.384 442 E HA 0.081 4.405 4.350 -0.043 0.000 0.266 442 E C 0.438 177.142 176.600 0.174 0.000 1.012 442 E CA 0.587 56.993 56.400 0.011 0.000 0.901 442 E CB 0.551 30.287 29.700 0.060 0.000 0.967 442 E HN 0.104 nan 8.360 nan 0.000 0.435 443 M N 1.275 120.963 119.600 0.147 0.000 2.347 443 M HA 0.282 4.736 4.480 -0.043 0.000 0.324 443 M C 0.396 176.847 176.300 0.251 0.000 1.028 443 M CA -0.085 55.333 55.300 0.196 0.000 0.988 443 M CB 1.161 33.790 32.600 0.048 0.000 1.528 443 M HN 0.490 nan 8.290 nan 0.000 0.550 444 G N 0.697 109.642 108.800 0.242 0.000 2.563 444 G HA2 0.786 4.720 3.960 -0.043 0.000 0.302 444 G HA3 0.786 4.720 3.960 -0.043 0.000 0.302 444 G C -1.415 173.462 174.900 -0.038 0.000 1.301 444 G CA -0.250 44.942 45.100 0.153 0.000 0.965 444 G HN 0.202 nan 8.290 nan 0.000 0.480 445 Q N -0.070 119.614 119.800 -0.193 0.000 2.391 445 Q HA 0.409 4.723 4.340 -0.043 0.000 0.279 445 Q C -1.329 174.494 176.000 -0.294 0.000 1.028 445 Q CA -0.842 54.704 55.803 -0.428 0.000 0.836 445 Q CB 2.982 31.271 28.738 -0.748 0.000 1.414 445 Q HN 0.359 nan 8.270 nan 0.000 0.397 446 I N 2.197 122.600 120.570 -0.278 0.000 2.390 446 I HA 0.425 4.569 4.170 -0.043 0.000 0.283 446 I C -0.571 175.423 176.117 -0.206 0.000 1.016 446 I CA -0.218 60.959 61.300 -0.206 0.000 1.151 446 I CB 1.205 39.094 38.000 -0.185 0.000 1.293 446 I HN 0.547 nan 8.210 nan 0.000 0.458 447 R N 4.586 124.885 120.500 -0.335 0.000 2.480 447 R HA 0.775 5.089 4.340 -0.043 0.000 0.306 447 R C -0.746 175.030 176.300 -0.874 0.000 0.958 447 R CA -0.487 55.238 56.100 -0.625 0.000 0.861 447 R CB 1.850 31.784 30.300 -0.611 0.000 1.171 447 R HN 0.695 nan 8.270 nan 0.000 0.445 448 A N 4.408 126.437 122.820 -1.318 0.000 2.331 448 A HA 0.587 4.881 4.320 -0.043 0.000 0.283 448 A C -1.178 175.795 177.584 -1.019 0.000 1.142 448 A CA -0.146 51.170 52.037 -1.202 0.000 0.812 448 A CB 0.208 18.178 19.000 -1.716 0.000 1.074 448 A HN 0.602 nan 8.150 nan 0.000 0.497 449 F N 0.538 120.213 119.950 -0.458 0.000 2.576 449 F HA 0.350 4.852 4.527 -0.043 0.000 0.313 449 F C 0.060 175.719 175.800 -0.235 0.000 1.078 449 F CA -0.708 57.116 58.000 -0.294 0.000 0.921 449 F CB 2.051 40.918 39.000 -0.222 0.000 1.232 449 F HN 0.580 nan 8.300 nan 0.000 0.459 450 D N 2.763 123.201 120.400 0.063 0.000 2.274 450 D HA 0.234 4.848 4.640 -0.043 0.000 0.239 450 D C 0.629 176.944 176.300 0.024 0.000 1.104 450 D CA -0.063 53.947 54.000 0.015 0.000 0.840 450 D CB 1.295 42.094 40.800 -0.002 0.000 1.100 450 D HN 0.574 nan 8.370 nan 0.000 0.477 451 L N 2.905 124.133 121.223 0.008 0.000 2.465 451 L HA -0.071 4.243 4.340 -0.043 0.000 0.224 451 L C 2.276 179.107 176.870 -0.064 0.000 1.145 451 L CA 0.959 55.770 54.840 -0.049 0.000 0.834 451 L CB -0.284 41.729 42.059 -0.077 0.000 0.944 451 L HN 0.498 nan 8.230 nan 0.000 0.451 452 T N -5.405 109.126 114.554 -0.040 0.000 3.081 452 T HA -0.029 4.295 4.350 -0.043 0.000 0.255 452 T C 1.508 176.179 174.700 -0.049 0.000 1.113 452 T CA 0.949 63.020 62.100 -0.048 0.000 1.082 452 T CB -0.046 68.803 68.868 -0.032 0.000 0.939 452 T HN 0.384 nan 8.240 nan 0.000 0.506 453 T N -3.717 110.813 114.554 -0.039 0.000 2.966 453 T HA 0.490 4.814 4.350 -0.043 0.000 0.254 453 T C 1.881 176.556 174.700 -0.041 0.000 0.961 453 T CA 0.682 62.760 62.100 -0.037 0.000 0.915 453 T CB -0.121 68.736 68.868 -0.019 0.000 1.186 453 T HN 0.877 nan 8.240 nan 0.000 0.505 454 G N 2.121 110.897 108.800 -0.040 0.000 2.162 454 G HA2 -0.219 3.715 3.960 -0.043 0.000 0.260 454 G HA3 -0.219 3.715 3.960 -0.043 0.000 0.260 454 G C -0.043 174.907 174.900 0.084 0.000 0.976 454 G CA 0.147 45.210 45.100 -0.062 0.000 0.655 454 G HN 0.615 nan 8.290 nan 0.000 0.533 455 K N 0.586 121.048 120.400 0.102 0.000 2.174 455 K HA 0.714 5.008 4.320 -0.043 0.000 0.275 455 K C 0.635 177.296 176.600 0.103 0.000 1.015 455 K CA 0.245 56.596 56.287 0.106 0.000 0.933 455 K CB 1.518 34.033 32.500 0.024 0.000 1.025 455 K HN 0.600 nan 8.250 nan 0.000 0.463 456 A N 2.438 125.230 122.820 -0.048 0.000 2.340 456 A HA 0.219 4.513 4.320 -0.043 0.000 0.268 456 A C 0.711 178.117 177.584 -0.297 0.000 1.100 456 A CA -0.152 51.624 52.037 -0.436 0.000 0.803 456 A CB 0.415 19.073 19.000 -0.569 0.000 1.043 456 A HN 0.723 nan 8.150 nan 0.000 0.488 457 K N 0.840 120.996 120.400 -0.406 0.000 2.287 457 K HA 0.160 4.454 4.320 -0.043 0.000 0.199 457 K C -0.077 176.499 176.600 -0.039 0.000 1.061 457 K CA 0.693 56.855 56.287 -0.208 0.000 0.976 457 K CB 0.406 32.774 32.500 -0.221 0.000 0.898 457 K HN 0.884 nan 8.250 nan 0.000 0.492 458 W N -0.509 120.680 121.300 -0.185 0.000 3.057 458 W HA 0.396 5.030 4.660 -0.043 0.000 0.328 458 W C -1.690 174.699 176.519 -0.217 0.000 1.232 458 W CA -0.798 56.457 57.345 -0.150 0.000 1.187 458 W CB 0.671 30.080 29.460 -0.085 0.000 1.417 458 W HN -0.382 nan 8.180 nan 0.000 0.569 459 T N 2.121 116.859 114.554 0.306 0.000 2.952 459 T HA 0.366 4.690 4.350 -0.043 0.000 0.305 459 T C -1.202 173.567 174.700 0.114 0.000 1.064 459 T CA -0.711 61.429 62.100 0.066 0.000 1.008 459 T CB 2.566 71.306 68.868 -0.213 0.000 1.078 459 T HN 0.433 nan 8.240 nan 0.000 0.459 460 K N 2.253 122.677 120.400 0.040 0.000 2.376 460 K HA 0.450 4.744 4.320 -0.043 0.000 0.257 460 K C -1.383 175.160 176.600 -0.095 0.000 0.939 460 K CA -0.722 55.586 56.287 0.035 0.000 0.809 460 K CB 1.256 33.802 32.500 0.076 0.000 1.121 460 K HN 0.524 nan 8.250 nan 0.000 0.425 461 W N 2.482 123.778 121.300 -0.005 0.000 2.313 461 W HA 0.294 4.928 4.660 -0.043 0.000 0.328 461 W C 0.310 176.829 176.519 -0.001 0.000 1.197 461 W CA -0.253 57.075 57.345 -0.029 0.000 1.235 461 W CB 1.046 30.469 29.460 -0.061 0.000 1.158 461 W HN 0.337 nan 8.180 nan 0.000 0.578 462 E N 1.377 121.733 120.200 0.259 0.000 2.288 462 E HA 0.099 4.423 4.350 -0.043 0.000 0.268 462 E C 0.651 177.334 176.600 0.138 0.000 0.885 462 E CA -0.753 55.762 56.400 0.193 0.000 0.767 462 E CB 2.269 32.100 29.700 0.218 0.000 1.220 462 E HN 0.458 nan 8.360 nan 0.000 0.427 463 K N 1.891 122.295 120.400 0.006 0.000 2.032 463 K HA -0.057 4.237 4.320 -0.043 0.000 0.209 463 K C 0.030 176.402 176.600 -0.382 0.000 1.048 463 K CA 1.367 57.494 56.287 -0.266 0.000 0.927 463 K CB 0.128 32.337 32.500 -0.486 0.000 0.712 463 K HN 0.245 nan 8.250 nan 0.000 0.441 464 F N 0.078 120.117 119.950 0.148 0.000 2.497 464 F HA 0.451 4.952 4.527 -0.043 0.000 0.331 464 F C 0.305 176.284 175.800 0.298 0.000 1.060 464 F CA -1.248 56.895 58.000 0.239 0.000 0.989 464 F CB 0.971 40.151 39.000 0.299 0.000 1.245 464 F HN -0.049 nan 8.300 nan 0.000 0.486 465 A N 0.779 123.976 122.820 0.629 0.000 2.561 465 A HA 0.413 4.707 4.320 -0.043 0.000 0.234 465 A C 0.096 177.968 177.584 0.480 0.000 1.055 465 A CA 0.028 52.384 52.037 0.532 0.000 0.756 465 A CB -0.474 18.961 19.000 0.725 0.000 0.986 465 A HN 0.923 nan 8.150 nan 0.000 0.505 466 A N 2.690 125.710 122.820 0.333 0.000 2.922 466 A HA 0.287 4.581 4.320 -0.043 0.000 0.298 466 A C 0.748 178.512 177.584 0.299 0.000 1.588 466 A CA -0.484 51.718 52.037 0.275 0.000 1.288 466 A CB -0.625 18.418 19.000 0.072 0.000 1.130 466 A HN 1.044 nan 8.150 nan 0.000 0.557 467 W N 2.303 123.715 121.300 0.188 0.000 2.453 467 W HA -0.082 4.553 4.660 -0.043 0.000 0.289 467 W C 1.587 178.234 176.519 0.212 0.000 1.215 467 W CA 1.600 59.059 57.345 0.189 0.000 1.297 467 W CB 0.079 29.655 29.460 0.194 0.000 1.113 467 W HN 0.713 nan 8.180 nan 0.000 0.551 468 G N 0.064 109.103 108.800 0.398 0.000 2.430 468 G HA2 0.261 4.195 3.960 -0.043 0.000 0.216 468 G HA3 0.261 4.195 3.960 -0.043 0.000 0.216 468 G C 0.654 175.680 174.900 0.211 0.000 1.146 468 G CA 1.028 46.323 45.100 0.325 0.000 0.793 468 G HN 0.495 nan 8.290 nan 0.000 0.537 469 G N -1.554 107.360 108.800 0.189 0.000 2.396 469 G HA2 0.400 4.334 3.960 -0.043 0.000 0.254 469 G HA3 0.400 4.334 3.960 -0.043 0.000 0.254 469 G C -0.250 174.805 174.900 0.258 0.000 1.248 469 G CA 0.232 45.418 45.100 0.143 0.000 1.033 469 G HN 1.384 nan 8.290 nan 0.000 0.502 470 T N -2.587 112.145 114.554 0.297 0.000 2.883 470 T HA 0.763 5.087 4.350 -0.043 0.000 0.301 470 T C -1.103 173.946 174.700 0.582 0.000 1.158 470 T CA -0.175 62.184 62.100 0.431 0.000 1.007 470 T CB 2.094 71.192 68.868 0.384 0.000 1.186 470 T HN 2.036 nan 8.240 nan 0.000 0.499 471 L N 1.817 123.378 121.223 0.564 0.000 2.386 471 L HA 0.780 5.094 4.340 -0.043 0.000 0.271 471 L C -1.777 175.381 176.870 0.480 0.000 0.993 471 L CA -0.941 54.178 54.840 0.464 0.000 0.819 471 L CB 1.849 44.040 42.059 0.220 0.000 1.294 471 L HN 0.873 nan 8.230 nan 0.000 0.414 472 Y N 3.365 123.860 120.300 0.325 0.000 2.335 472 Y HA 0.709 5.232 4.550 -0.044 0.000 0.338 472 Y C -0.450 175.599 175.900 0.248 0.000 0.977 472 Y CA -0.361 57.910 58.100 0.285 0.000 1.114 472 Y CB 1.554 40.206 38.460 0.321 0.000 1.182 472 Y HN 0.789 nan 8.280 nan 0.000 0.463 473 T N 2.228 116.358 114.554 -0.706 0.000 2.856 473 T HA 0.267 4.591 4.350 -0.043 0.000 0.283 473 T C 0.730 174.956 174.700 -0.789 0.000 1.008 473 T CA -1.059 60.759 62.100 -0.470 0.000 0.997 473 T CB 1.868 70.699 68.868 -0.062 0.000 0.992 473 T HN 0.806 nan 8.240 nan 0.000 0.454 474 K N 1.625 121.832 120.400 -0.321 0.000 2.366 474 K HA -0.101 4.193 4.320 -0.043 0.000 0.202 474 K C 2.007 178.576 176.600 -0.051 0.000 1.045 474 K CA 1.514 57.752 56.287 -0.083 0.000 0.934 474 K CB -0.814 31.709 32.500 0.040 0.000 0.746 474 K HN 0.872 nan 8.250 nan 0.000 0.470 475 G N -0.345 108.393 108.800 -0.104 0.000 2.708 475 G HA2 0.007 3.941 3.960 -0.043 0.000 0.210 475 G HA3 0.007 3.941 3.960 -0.043 0.000 0.210 475 G C 0.701 175.573 174.900 -0.047 0.000 1.141 475 G CA 0.405 45.473 45.100 -0.054 0.000 0.788 475 G HN 0.480 nan 8.290 nan 0.000 0.531 476 G N -0.887 107.886 108.800 -0.046 0.000 2.203 476 G HA2 -0.188 3.747 3.960 -0.043 0.000 0.231 476 G HA3 -0.188 3.747 3.960 -0.043 0.000 0.231 476 G C -0.079 174.808 174.900 -0.022 0.000 1.058 476 G CA -0.015 45.141 45.100 0.093 0.000 0.781 476 G HN 0.524 nan 8.290 nan 0.000 0.496 477 L N -0.386 120.720 121.223 -0.195 0.000 2.386 477 L HA 0.719 5.033 4.340 -0.043 0.000 0.271 477 L C 0.077 176.778 176.870 -0.282 0.000 0.993 477 L CA -1.433 53.204 54.840 -0.338 0.000 0.819 477 L CB 2.447 44.169 42.059 -0.562 0.000 1.294 477 L HN -0.065 nan 8.230 nan 0.000 0.414 478 V N 1.199 120.949 119.914 -0.274 0.000 2.334 478 V HA 0.322 4.416 4.120 -0.043 0.000 0.281 478 V C -0.949 175.147 176.094 0.005 0.000 1.016 478 V CA -0.464 61.808 62.300 -0.047 0.000 0.832 478 V CB 0.785 32.567 31.823 -0.067 0.000 0.999 478 V HN 0.560 nan 8.190 nan 0.000 0.439 479 W N 5.628 127.036 121.300 0.180 0.000 2.438 479 W HA 0.732 5.366 4.660 -0.043 0.000 0.324 479 W C -0.304 176.430 176.519 0.358 0.000 1.119 479 W CA -0.589 56.870 57.345 0.191 0.000 1.221 479 W CB 0.987 30.485 29.460 0.063 0.000 1.253 479 W HN 0.686 nan 8.180 nan 0.000 0.555 480 Y N -0.153 120.375 120.300 0.380 0.000 2.604 480 Y HA 0.803 5.327 4.550 -0.044 0.000 0.331 480 Y C -1.108 174.970 175.900 0.296 0.000 1.158 480 Y CA -2.260 56.028 58.100 0.313 0.000 1.056 480 Y CB 0.396 39.011 38.460 0.259 0.000 1.330 480 Y HN 0.608 nan 8.280 nan 0.000 0.457 481 A N 1.678 124.712 122.820 0.357 0.000 2.325 481 A HA 0.821 5.115 4.320 -0.043 0.000 0.333 481 A C -0.156 177.643 177.584 0.358 0.000 1.155 481 A CA -0.172 52.023 52.037 0.264 0.000 0.814 481 A CB 0.838 20.010 19.000 0.287 0.000 1.206 481 A HN 1.157 nan 8.150 nan 0.000 0.482 482 T N -0.517 114.214 114.554 0.296 0.000 2.940 482 T HA 0.526 4.850 4.350 -0.043 0.000 0.288 482 T C 0.892 175.760 174.700 0.279 0.000 1.033 482 T CA -0.706 61.606 62.100 0.352 0.000 1.033 482 T CB 0.778 69.860 68.868 0.356 0.000 1.079 482 T HN 0.367 nan 8.240 nan 0.000 0.496 483 L N 0.711 122.093 121.223 0.265 0.000 2.275 483 L HA 0.002 4.316 4.340 -0.043 0.000 0.215 483 L C 1.756 178.634 176.870 0.013 0.000 1.119 483 L CA 1.347 56.250 54.840 0.104 0.000 0.790 483 L CB -0.598 41.468 42.059 0.013 0.000 0.919 483 L HN 0.812 nan 8.230 nan 0.000 0.443 484 D N -1.186 119.283 120.400 0.115 0.000 2.340 484 D HA 0.097 4.711 4.640 -0.043 0.000 0.220 484 D C 1.343 177.707 176.300 0.106 0.000 1.039 484 D CA 0.721 54.789 54.000 0.114 0.000 0.866 484 D CB 0.274 41.224 40.800 0.251 0.000 0.913 484 D HN 0.195 nan 8.370 nan 0.000 0.523 485 G N -1.130 107.719 108.800 0.081 0.000 2.154 485 G HA2 -0.222 3.712 3.960 -0.043 0.000 0.186 485 G HA3 -0.222 3.712 3.960 -0.043 0.000 0.186 485 G C -0.489 174.283 174.900 -0.215 0.000 1.000 485 G CA -0.536 44.520 45.100 -0.073 0.000 0.664 485 G HN 0.306 nan 8.290 nan 0.000 0.513 486 Y N -0.900 119.412 120.300 0.019 0.000 2.420 486 Y HA 0.739 5.263 4.550 -0.043 0.000 0.334 486 Y C 0.283 176.162 175.900 -0.035 0.000 1.094 486 Y CA -1.212 56.860 58.100 -0.047 0.000 1.126 486 Y CB 1.808 40.202 38.460 -0.110 0.000 1.217 486 Y HN 0.190 nan 8.280 nan 0.000 0.462 487 L N 3.903 125.187 121.223 0.102 0.000 2.307 487 L HA 0.556 4.870 4.340 -0.043 0.000 0.284 487 L C -1.110 175.771 176.870 0.018 0.000 1.023 487 L CA -0.598 54.301 54.840 0.098 0.000 0.810 487 L CB 0.684 42.826 42.059 0.138 0.000 1.231 487 L HN 0.603 nan 8.230 nan 0.000 0.423 488 K N 3.752 124.098 120.400 -0.089 0.000 2.443 488 K HA 0.920 5.214 4.320 -0.043 0.000 0.251 488 K C -1.490 175.091 176.600 -0.032 0.000 0.972 488 K CA -1.007 55.190 56.287 -0.150 0.000 0.833 488 K CB 2.175 34.356 32.500 -0.531 0.000 1.317 488 K HN 0.642 nan 8.250 nan 0.000 0.441 489 A N 2.390 125.172 122.820 -0.064 0.000 2.359 489 A HA 0.634 4.928 4.320 -0.043 0.000 0.303 489 A C -1.100 176.329 177.584 -0.258 0.000 1.066 489 A CA -0.726 51.052 52.037 -0.431 0.000 0.730 489 A CB 0.568 18.969 19.000 -0.997 0.000 1.211 489 A HN 0.572 nan 8.150 nan 0.000 0.439 490 L N 1.288 122.379 121.223 -0.220 0.000 2.330 490 L HA 0.460 4.774 4.340 -0.043 0.000 0.271 490 L C -0.236 176.485 176.870 -0.248 0.000 1.013 490 L CA -1.107 53.627 54.840 -0.176 0.000 0.816 490 L CB 1.616 43.622 42.059 -0.088 0.000 1.287 490 L HN 0.695 nan 8.230 nan 0.000 0.435 491 D N 1.810 122.056 120.400 -0.256 0.000 2.371 491 D HA -0.053 4.561 4.640 -0.043 0.000 0.256 491 D C 0.934 177.093 176.300 -0.235 0.000 1.193 491 D CA -0.075 53.792 54.000 -0.221 0.000 0.881 491 D CB 0.882 41.553 40.800 -0.214 0.000 1.143 491 D HN 0.603 nan 8.370 nan 0.000 0.473 492 N N 4.452 123.095 118.700 -0.094 0.000 2.453 492 N HA -0.206 4.508 4.740 -0.043 0.000 0.183 492 N C 1.211 176.859 175.510 0.231 0.000 1.041 492 N CA 0.701 53.773 53.050 0.036 0.000 0.900 492 N CB -0.047 38.486 38.487 0.077 0.000 0.961 492 N HN 0.466 nan 8.380 nan 0.000 0.443 493 K N 0.825 121.250 120.400 0.042 0.000 2.116 493 K HA -0.106 4.188 4.320 -0.043 0.000 0.203 493 K C 0.304 176.845 176.600 -0.098 0.000 1.052 493 K CA 1.763 58.092 56.287 0.069 0.000 0.952 493 K CB 0.137 32.641 32.500 0.006 0.000 0.729 493 K HN 0.300 nan 8.250 nan 0.000 0.446 494 D N -2.888 117.216 120.400 -0.493 0.000 2.525 494 D HA 0.119 4.734 4.640 -0.043 0.000 0.231 494 D C 0.851 176.318 176.300 -1.388 0.000 1.216 494 D CA 0.540 54.080 54.000 -0.767 0.000 0.813 494 D CB 0.542 41.132 40.800 -0.351 0.000 1.108 494 D HN 0.283 nan 8.370 nan 0.000 0.524 495 G N 1.146 108.939 108.800 -1.678 0.000 2.159 495 G HA2 -0.338 3.596 3.960 -0.043 0.000 0.256 495 G HA3 -0.338 3.596 3.960 -0.043 0.000 0.256 495 G C 0.149 174.660 174.900 -0.648 0.000 0.977 495 G CA 0.230 44.354 45.100 -1.627 0.000 0.652 495 G HN 0.594 nan 8.290 nan 0.000 0.531 496 K N 1.046 121.164 120.400 -0.469 0.000 2.412 496 K HA 0.301 4.595 4.320 -0.043 0.000 0.281 496 K C 0.534 177.016 176.600 -0.196 0.000 1.027 496 K CA -0.215 55.915 56.287 -0.261 0.000 0.989 496 K CB 0.302 32.678 32.500 -0.207 0.000 0.935 496 K HN 0.376 nan 8.250 nan 0.000 0.475 497 E N 4.718 124.841 120.200 -0.128 0.000 2.299 497 E HA 0.001 4.325 4.350 -0.043 0.000 0.272 497 E C 0.149 176.696 176.600 -0.087 0.000 1.043 497 E CA -0.084 56.262 56.400 -0.091 0.000 0.895 497 E CB 0.510 30.169 29.700 -0.068 0.000 1.011 497 E HN 0.647 nan 8.360 nan 0.000 0.432 498 L N 4.346 125.523 121.223 -0.078 0.000 2.609 498 L HA 0.348 4.662 4.340 -0.043 0.000 0.230 498 L C 0.041 176.959 176.870 0.080 0.000 1.087 498 L CA -0.354 54.463 54.840 -0.039 0.000 0.874 498 L CB 0.323 42.328 42.059 -0.089 0.000 1.114 498 L HN 0.598 nan 8.230 nan 0.000 0.488 499 W N 1.057 122.252 121.300 -0.175 0.000 3.153 499 W HA 0.390 5.024 4.660 -0.043 0.000 0.316 499 W C -1.782 174.668 176.519 -0.115 0.000 1.255 499 W CA -0.784 56.485 57.345 -0.128 0.000 1.192 499 W CB 1.224 30.597 29.460 -0.145 0.000 1.400 499 W HN 0.073 nan 8.180 nan 0.000 0.568 500 N N 2.486 120.583 118.700 -1.004 0.000 2.745 500 N HA 0.652 5.366 4.740 -0.043 0.000 0.256 500 N C -2.394 172.397 175.510 -1.198 0.000 1.268 500 N CA -0.723 51.755 53.050 -0.952 0.000 0.887 500 N CB 2.079 40.324 38.487 -0.405 0.000 1.575 500 N HN 0.420 nan 8.380 nan 0.000 0.496 501 F N 0.519 119.924 119.950 -0.909 0.000 2.581 501 F HA 0.548 5.049 4.527 -0.043 0.000 0.311 501 F C -0.987 174.670 175.800 -0.239 0.000 1.113 501 F CA -0.829 56.865 58.000 -0.511 0.000 0.935 501 F CB 1.931 40.687 39.000 -0.407 0.000 1.232 501 F HN 0.658 nan 8.300 nan 0.000 0.445 502 K N 7.246 127.015 120.400 -1.052 0.000 2.220 502 K HA 0.340 4.634 4.320 -0.043 0.000 0.283 502 K C -0.629 175.554 176.600 -0.695 0.000 1.098 502 K CA -0.010 55.674 56.287 -1.006 0.000 0.928 502 K CB -0.031 31.937 32.500 -0.886 0.000 1.214 502 K HN 0.722 nan 8.250 nan 0.000 0.442 503 M N 5.372 124.817 119.600 -0.259 0.000 2.157 503 M HA 0.157 4.611 4.480 -0.043 0.000 0.304 503 M C -1.268 174.873 176.300 -0.265 0.000 1.171 503 M CA -1.788 53.486 55.300 -0.044 0.000 1.157 503 M CB 0.265 32.913 32.600 0.080 0.000 1.403 503 M HN 0.367 nan 8.290 nan 0.000 0.473 504 P HA -0.051 nan 4.420 nan 0.000 0.218 504 P C -0.009 177.167 177.300 -0.207 0.000 1.149 504 P CA 0.987 63.857 63.100 -0.383 0.000 0.817 504 P CB 0.294 31.625 31.700 -0.616 0.000 0.785 505 S N -2.553 113.077 115.700 -0.117 0.000 2.638 505 S HA 0.624 5.068 4.470 -0.043 0.000 0.274 505 S C -0.266 174.377 174.600 0.071 0.000 1.157 505 S CA -0.619 57.592 58.200 0.019 0.000 0.826 505 S CB 0.691 63.962 63.200 0.119 0.000 1.139 505 S HN 0.059 nan 8.310 nan 0.000 0.474 506 G N 0.466 109.303 108.800 0.061 0.000 2.559 506 G HA2 0.452 4.387 3.960 -0.043 0.000 0.235 506 G HA3 0.452 4.387 3.960 -0.043 0.000 0.235 506 G C 0.317 175.317 174.900 0.166 0.000 1.266 506 G CA 0.133 45.288 45.100 0.092 0.000 0.847 506 G HN 0.931 nan 8.290 nan 0.000 0.583 507 G N -0.159 108.767 108.800 0.209 0.000 2.379 507 G HA2 0.504 4.438 3.960 -0.043 0.000 0.327 507 G HA3 0.504 4.438 3.960 -0.043 0.000 0.327 507 G C 0.587 175.665 174.900 0.297 0.000 1.145 507 G CA -0.634 44.623 45.100 0.261 0.000 0.905 507 G HN 1.022 nan 8.290 nan 0.000 0.466 508 I N 0.496 121.263 120.570 0.327 0.000 4.050 508 I HA 0.446 4.590 4.170 -0.043 0.000 0.327 508 I C 0.683 177.069 176.117 0.449 0.000 1.473 508 I CA -0.604 60.955 61.300 0.431 0.000 1.124 508 I CB 0.754 39.015 38.000 0.435 0.000 1.129 508 I HN 0.413 nan 8.210 nan 0.000 0.428 509 G N 0.560 109.587 108.800 0.378 0.000 2.667 509 G HA2 0.556 4.490 3.960 -0.043 0.000 0.310 509 G HA3 0.556 4.490 3.960 -0.043 0.000 0.310 509 G C -1.257 173.833 174.900 0.317 0.000 1.259 509 G CA -0.529 44.792 45.100 0.369 0.000 1.019 509 G HN 0.085 nan 8.290 nan 0.000 0.496 510 S N -0.085 115.778 115.700 0.273 0.000 2.509 510 S HA 0.683 5.127 4.470 -0.043 0.000 0.297 510 S C -2.460 172.329 174.600 0.315 0.000 1.118 510 S CA -1.226 57.133 58.200 0.266 0.000 1.074 510 S CB 1.541 64.777 63.200 0.061 0.000 1.038 510 S HN 0.264 nan 8.310 nan 0.000 0.498 511 P HA 0.286 nan 4.420 nan 0.000 0.272 511 P C -0.823 176.452 177.300 -0.043 0.000 1.223 511 P CA -0.264 62.918 63.100 0.137 0.000 0.784 511 P CB 0.444 32.217 31.700 0.123 0.000 0.923 512 M N -0.454 118.940 119.600 -0.344 0.000 2.727 512 M HA 0.837 5.291 4.480 -0.043 0.000 0.300 512 M C -0.450 175.378 176.300 -0.786 0.000 1.246 512 M CA -0.421 54.301 55.300 -0.964 0.000 0.835 512 M CB 1.593 33.431 32.600 -1.269 0.000 1.755 512 M HN 0.125 nan 8.290 nan 0.000 0.473 513 T N 0.284 114.303 114.554 -0.892 0.000 2.894 513 T HA 0.847 5.172 4.350 -0.043 0.000 0.309 513 T C -2.096 172.575 174.700 -0.048 0.000 1.208 513 T CA -0.432 61.420 62.100 -0.413 0.000 1.016 513 T CB 1.136 69.768 68.868 -0.394 0.000 1.192 513 T HN 1.044 nan 8.240 nan 0.000 0.491 514 Y N -0.425 119.836 120.300 -0.064 0.000 2.725 514 Y HA 0.766 5.291 4.550 -0.042 0.000 0.333 514 Y C -0.892 175.099 175.900 0.152 0.000 1.242 514 Y CA -1.098 57.050 58.100 0.079 0.000 1.059 514 Y CB 0.724 39.228 38.460 0.075 0.000 1.306 514 Y HN 0.659 nan 8.280 nan 0.000 0.454 515 S N 1.347 117.239 115.700 0.320 0.000 2.536 515 S HA 0.836 5.280 4.470 -0.043 0.000 0.298 515 S C -1.697 173.198 174.600 0.492 0.000 1.083 515 S CA -0.510 57.852 58.200 0.270 0.000 0.995 515 S CB 2.206 65.495 63.200 0.149 0.000 1.058 515 S HN 1.043 nan 8.310 nan 0.000 0.488 516 F N 2.483 122.620 119.950 0.311 0.000 2.588 516 F HA 0.537 5.038 4.527 -0.044 0.000 0.318 516 F C 0.075 176.007 175.800 0.220 0.000 1.155 516 F CA -0.779 57.378 58.000 0.261 0.000 0.967 516 F CB 1.619 40.769 39.000 0.250 0.000 1.236 516 F HN 0.988 nan 8.300 nan 0.000 0.455 517 K N 4.745 124.810 120.400 -0.558 0.000 3.077 517 K HA -0.165 4.129 4.320 -0.043 0.000 0.264 517 K C 0.735 177.232 176.600 -0.172 0.000 1.008 517 K CA 1.121 57.121 56.287 -0.478 0.000 0.740 517 K CB -1.469 30.598 32.500 -0.722 0.000 1.273 517 K HN 2.018 nan 8.250 nan 0.000 0.477 518 G N -0.029 108.724 108.800 -0.078 0.000 2.160 518 G HA2 -0.353 3.581 3.960 -0.043 0.000 0.251 518 G HA3 -0.353 3.581 3.960 -0.043 0.000 0.251 518 G C -0.238 174.636 174.900 -0.044 0.000 1.008 518 G CA 0.909 45.982 45.100 -0.044 0.000 0.724 518 G HN 0.512 nan 8.290 nan 0.000 0.514 519 K N -0.161 120.231 120.400 -0.014 0.000 2.427 519 K HA 0.523 4.817 4.320 -0.043 0.000 0.252 519 K C -0.148 176.336 176.600 -0.194 0.000 0.931 519 K CA -0.813 55.393 56.287 -0.135 0.000 0.793 519 K CB 1.288 33.670 32.500 -0.197 0.000 1.211 519 K HN 0.193 nan 8.250 nan 0.000 0.426 520 Q N 3.404 123.012 119.800 -0.319 0.000 2.267 520 Q HA 0.206 4.520 4.340 -0.043 0.000 0.255 520 Q C -1.596 174.037 176.000 -0.613 0.000 0.923 520 Q CA -0.357 55.248 55.803 -0.330 0.000 0.925 520 Q CB 0.637 29.228 28.738 -0.245 0.000 1.195 520 Q HN 0.515 nan 8.270 nan 0.000 0.417 521 Y N 2.721 122.669 120.300 -0.588 0.000 2.485 521 Y HA 0.470 4.994 4.550 -0.043 0.000 0.345 521 Y C -0.178 175.291 175.900 -0.718 0.000 0.998 521 Y CA -1.049 56.627 58.100 -0.708 0.000 1.059 521 Y CB 1.547 39.362 38.460 -1.076 0.000 1.234 521 Y HN 0.480 nan 8.280 nan 0.000 0.461 522 I N 2.220 122.536 120.570 -0.424 0.000 2.378 522 I HA 0.499 4.644 4.170 -0.043 0.000 0.291 522 I C 0.265 176.255 176.117 -0.211 0.000 0.992 522 I CA -0.532 60.461 61.300 -0.511 0.000 1.154 522 I CB 1.277 38.729 38.000 -0.913 0.000 1.315 522 I HN 0.755 nan 8.210 nan 0.000 0.448 523 G N 3.150 111.842 108.800 -0.179 0.000 2.513 523 G HA2 0.548 4.482 3.960 -0.043 0.000 0.317 523 G HA3 0.548 4.482 3.960 -0.043 0.000 0.317 523 G C -1.163 173.732 174.900 -0.008 0.000 1.277 523 G CA -0.416 44.643 45.100 -0.068 0.000 0.955 523 G HN 0.511 nan 8.290 nan 0.000 0.484 524 S N 1.863 117.623 115.700 0.100 0.000 2.548 524 S HA 0.608 5.052 4.470 -0.043 0.000 0.276 524 S C 0.007 174.723 174.600 0.193 0.000 1.129 524 S CA -0.822 57.483 58.200 0.174 0.000 0.931 524 S CB 1.034 64.388 63.200 0.256 0.000 1.068 524 S HN 0.450 nan 8.310 nan 0.000 0.480 525 M N 3.816 123.523 119.600 0.178 0.000 2.202 525 M HA 0.376 4.830 4.480 -0.043 0.000 0.316 525 M C -0.469 175.952 176.300 0.200 0.000 1.138 525 M CA -0.167 55.203 55.300 0.116 0.000 1.151 525 M CB 0.182 32.864 32.600 0.136 0.000 1.422 525 M HN 0.793 nan 8.290 nan 0.000 0.471 526 Y N -2.382 117.973 120.300 0.091 0.000 2.562 526 Y HA 0.758 5.282 4.550 -0.042 0.000 0.345 526 Y C -0.258 175.636 175.900 -0.010 0.000 1.045 526 Y CA -1.585 56.554 58.100 0.065 0.000 1.028 526 Y CB 1.467 39.957 38.460 0.049 0.000 1.297 526 Y HN 0.910 nan 8.280 nan 0.000 0.463 527 G N 1.312 110.235 108.800 0.205 0.000 2.648 527 G HA2 0.193 4.127 3.960 -0.043 0.000 0.317 527 G HA3 0.193 4.127 3.960 -0.043 0.000 0.317 527 G C -1.663 173.324 174.900 0.145 0.000 1.216 527 G CA -0.545 44.610 45.100 0.091 0.000 1.210 527 G HN 1.020 nan 8.290 nan 0.000 0.583 528 V N 2.096 122.071 119.914 0.101 0.000 2.963 528 V HA 0.837 4.932 4.120 -0.043 0.000 0.306 528 V C 1.175 177.296 176.094 0.045 0.000 1.077 528 V CA 2.311 64.646 62.300 0.060 0.000 1.124 528 V CB 1.386 33.206 31.823 -0.005 0.000 0.987 528 V HN 2.341 nan 8.190 nan 0.000 0.487 529 G N 2.756 111.566 108.800 0.017 0.000 2.452 529 G HA2 0.593 4.527 3.960 -0.043 0.000 0.224 529 G HA3 0.593 4.527 3.960 -0.043 0.000 0.224 529 G C 0.182 175.092 174.900 0.017 0.000 1.208 529 G CA 0.203 45.318 45.100 0.024 0.000 0.946 529 G HN 2.099 nan 8.290 nan 0.000 0.481 530 G N -1.652 107.224 108.800 0.126 0.000 2.697 530 G HA2 -0.090 3.844 3.960 -0.043 0.000 0.240 530 G HA3 -0.090 3.844 3.960 -0.043 0.000 0.240 530 G C 0.889 175.876 174.900 0.145 0.000 1.346 530 G CA 0.840 46.057 45.100 0.194 0.000 0.887 530 G HN 1.722 nan 8.290 nan 0.000 0.569 531 W N 1.495 122.768 121.300 -0.044 0.000 2.335 531 W HA -0.002 4.633 4.660 -0.043 0.000 0.311 531 W C -0.042 176.247 176.519 -0.384 0.000 1.213 531 W CA 2.782 60.065 57.345 -0.104 0.000 1.274 531 W CB -1.672 27.841 29.460 0.089 0.000 1.148 531 W HN 0.459 nan 8.180 nan 0.000 0.498 532 P HA -0.093 nan 4.420 nan 0.000 0.218 532 P C 1.433 178.309 177.300 -0.706 0.000 1.148 532 P CA 2.716 65.048 63.100 -1.281 0.000 0.822 532 P CB -0.553 30.099 31.700 -1.748 0.000 0.784 533 G N -0.719 107.865 108.800 -0.359 0.000 3.189 533 G HA2 0.046 3.980 3.960 -0.043 0.000 0.225 533 G HA3 0.046 3.980 3.960 -0.043 0.000 0.225 533 G C 1.314 176.223 174.900 0.015 0.000 1.159 533 G CA 0.188 45.193 45.100 -0.158 0.000 0.763 533 G HN 0.258 nan 8.290 nan 0.000 0.549 534 V N -0.837 119.158 119.914 0.135 0.000 2.392 534 V HA -0.071 4.023 4.120 -0.043 0.000 0.249 534 V C 2.579 178.853 176.094 0.301 0.000 1.059 534 V CA 2.151 64.658 62.300 0.345 0.000 1.051 534 V CB -1.112 30.912 31.823 0.336 0.000 0.658 534 V HN 0.186 nan 8.190 nan 0.000 0.455 535 G N 0.565 109.475 108.800 0.183 0.000 2.421 535 G HA2 -0.244 3.690 3.960 -0.043 0.000 0.216 535 G HA3 -0.244 3.690 3.960 -0.043 0.000 0.216 535 G C 1.519 176.484 174.900 0.109 0.000 1.171 535 G CA 1.308 46.501 45.100 0.154 0.000 0.775 535 G HN 0.562 nan 8.290 nan 0.000 0.543 536 L N 0.777 122.036 121.223 0.059 0.000 2.027 536 L HA 0.049 4.363 4.340 -0.043 0.000 0.206 536 L C 2.858 179.703 176.870 -0.041 0.000 1.074 536 L CA 1.499 56.346 54.840 0.011 0.000 0.745 536 L CB -0.609 41.442 42.059 -0.014 0.000 0.898 536 L HN 0.068 nan 8.230 nan 0.000 0.433 537 V N -0.624 119.229 119.914 -0.102 0.000 2.343 537 V HA -0.236 3.858 4.120 -0.043 0.000 0.247 537 V C 1.713 177.504 176.094 -0.505 0.000 1.051 537 V CA 1.961 64.055 62.300 -0.343 0.000 1.036 537 V CB -0.691 30.819 31.823 -0.522 0.000 0.654 537 V HN 0.408 nan 8.190 nan 0.000 0.451 538 F N -0.659 119.303 119.950 0.019 0.000 2.647 538 F HA 0.329 4.830 4.527 -0.044 0.000 0.300 538 F C 0.485 176.292 175.800 0.012 0.000 1.106 538 F CA -0.566 57.442 58.000 0.012 0.000 1.313 538 F CB -0.137 38.864 39.000 0.002 0.000 1.007 538 F HN 0.066 nan 8.300 nan 0.000 0.536 539 D N 1.685 122.152 120.400 0.111 0.000 2.697 539 D HA -0.191 4.423 4.640 -0.043 0.000 0.238 539 D C -0.485 175.873 176.300 0.096 0.000 1.152 539 D CA 0.747 54.797 54.000 0.083 0.000 0.666 539 D CB -1.206 39.631 40.800 0.062 0.000 1.037 539 D HN 0.268 nan 8.370 nan 0.000 0.423 540 L N -0.217 121.075 121.223 0.114 0.000 2.322 540 L HA 0.547 4.862 4.340 -0.043 0.000 0.279 540 L C 1.817 178.737 176.870 0.084 0.000 1.036 540 L CA -0.248 54.650 54.840 0.096 0.000 0.807 540 L CB 1.727 43.853 42.059 0.111 0.000 1.226 540 L HN 0.089 nan 8.230 nan 0.000 0.433 541 T N -4.411 110.183 114.554 0.067 0.000 2.969 541 T HA 0.046 4.370 4.350 -0.043 0.000 0.258 541 T C 0.388 175.125 174.700 0.063 0.000 0.962 541 T CA -0.333 61.806 62.100 0.065 0.000 0.903 541 T CB 0.190 69.089 68.868 0.051 0.000 1.177 541 T HN 0.444 nan 8.240 nan 0.000 0.511 542 D N 4.306 124.739 120.400 0.054 0.000 2.434 542 D HA 0.110 4.724 4.640 -0.043 0.000 0.252 542 D C -1.023 175.317 176.300 0.067 0.000 1.185 542 D CA -1.690 52.339 54.000 0.049 0.000 0.886 542 D CB 1.815 42.634 40.800 0.032 0.000 1.148 542 D HN 0.098 nan 8.370 nan 0.000 0.483 543 P HA -0.171 nan 4.420 nan 0.000 0.219 543 P C 1.045 178.405 177.300 0.099 0.000 1.146 543 P CA 0.987 64.142 63.100 0.092 0.000 0.808 543 P CB 0.141 31.893 31.700 0.087 0.000 0.779 544 S N -1.344 114.405 115.700 0.080 0.000 2.527 544 S HA 0.269 4.713 4.470 -0.043 0.000 0.222 544 S C 1.246 175.888 174.600 0.071 0.000 0.985 544 S CA -0.035 58.212 58.200 0.079 0.000 0.921 544 S CB -0.800 62.433 63.200 0.055 0.000 0.772 544 S HN 0.210 nan 8.310 nan 0.000 0.529 545 A N 1.022 123.881 122.820 0.065 0.000 2.386 545 A HA 0.541 4.835 4.320 -0.043 0.000 0.246 545 A C 1.523 179.167 177.584 0.101 0.000 1.089 545 A CA 0.081 52.147 52.037 0.048 0.000 0.790 545 A CB -1.124 17.901 19.000 0.042 0.000 1.042 545 A HN 1.535 nan 8.150 nan 0.000 0.497 546 G N -0.974 107.868 108.800 0.071 0.000 2.258 546 G HA2 -0.130 3.804 3.960 -0.043 0.000 0.274 546 G HA3 -0.130 3.804 3.960 -0.043 0.000 0.274 546 G C 0.433 175.542 174.900 0.348 0.000 1.021 546 G CA 0.310 45.520 45.100 0.183 0.000 0.798 546 G HN 1.767 nan 8.290 nan 0.000 0.507 547 L N -3.247 118.081 121.223 0.175 0.000 3.634 547 L HA -0.218 4.096 4.340 -0.043 0.000 0.423 547 L C 1.974 179.029 176.870 0.308 0.000 1.253 547 L CA 1.104 56.073 54.840 0.215 0.000 0.885 547 L CB -1.461 40.768 42.059 0.283 0.000 1.789 547 L HN 2.017 nan 8.230 nan 0.000 0.904 548 G N -1.947 106.983 108.800 0.216 0.000 2.258 548 G HA2 -0.288 3.647 3.960 -0.043 0.000 0.233 548 G HA3 -0.288 3.647 3.960 -0.043 0.000 0.233 548 G C 0.951 175.954 174.900 0.172 0.000 1.006 548 G CA 0.621 45.829 45.100 0.180 0.000 0.620 548 G HN 0.997 nan 8.290 nan 0.000 0.511 549 A N 0.286 123.238 122.820 0.220 0.000 1.933 549 A HA 0.291 4.585 4.320 -0.043 0.000 0.218 549 A C 2.598 180.347 177.584 0.274 0.000 1.175 549 A CA 2.640 54.791 52.037 0.190 0.000 0.628 549 A CB -0.521 18.522 19.000 0.071 0.000 0.814 549 A HN 1.131 nan 8.150 nan 0.000 0.444 550 V N -0.019 120.033 119.914 0.229 0.000 2.287 550 V HA -0.245 3.849 4.120 -0.043 0.000 0.248 550 V C 2.816 179.020 176.094 0.185 0.000 1.053 550 V CA 2.144 64.566 62.300 0.202 0.000 1.027 550 V CB -1.489 30.427 31.823 0.154 0.000 0.646 550 V HN 0.610 nan 8.190 nan 0.000 0.447 551 G N -0.624 108.267 108.800 0.152 0.000 2.421 551 G HA2 -0.196 3.738 3.960 -0.043 0.000 0.216 551 G HA3 -0.196 3.738 3.960 -0.043 0.000 0.216 551 G C 1.786 176.751 174.900 0.108 0.000 1.171 551 G CA 1.031 46.207 45.100 0.126 0.000 0.775 551 G HN 0.624 nan 8.290 nan 0.000 0.543 552 A N 0.150 123.016 122.820 0.077 0.000 1.940 552 A HA 0.127 4.421 4.320 -0.043 0.000 0.219 552 A C 1.726 179.180 177.584 -0.217 0.000 1.176 552 A CA 1.074 53.060 52.037 -0.084 0.000 0.631 552 A CB -0.407 18.485 19.000 -0.180 0.000 0.814 552 A HN 0.332 nan 8.150 nan 0.000 0.446 553 F N -0.065 119.959 119.950 0.124 0.000 2.668 553 F HA 0.184 4.686 4.527 -0.043 0.000 0.297 553 F C 1.894 177.789 175.800 0.158 0.000 1.124 553 F CA 0.010 58.109 58.000 0.166 0.000 1.353 553 F CB 0.072 39.105 39.000 0.056 0.000 0.992 553 F HN 0.314 nan 8.300 nan 0.000 0.524 554 R N 0.034 120.680 120.500 0.242 0.000 2.139 554 R HA -0.153 4.161 4.340 -0.043 0.000 0.243 554 R C 1.049 177.477 176.300 0.213 0.000 1.145 554 R CA 1.671 57.887 56.100 0.193 0.000 0.976 554 R CB -0.455 29.929 30.300 0.140 0.000 0.866 554 R HN 0.186 nan 8.270 nan 0.000 0.449 555 E N 0.869 121.249 120.200 0.300 0.000 2.371 555 E HA -0.054 4.270 4.350 -0.043 0.000 0.194 555 E C 1.862 178.749 176.600 0.478 0.000 1.012 555 E CA 0.187 56.811 56.400 0.374 0.000 0.860 555 E CB -0.056 29.900 29.700 0.426 0.000 0.811 555 E HN 0.244 nan 8.360 nan 0.000 0.502 556 L N 2.297 123.717 121.223 0.329 0.000 2.043 556 L HA -0.238 4.076 4.340 -0.043 0.000 0.212 556 L C 2.293 179.198 176.870 0.058 0.000 1.075 556 L CA 1.964 56.766 54.840 -0.063 0.000 0.752 556 L CB -0.637 41.270 42.059 -0.255 0.000 0.891 556 L HN 0.144 nan 8.230 nan 0.000 0.432 557 Q N -1.700 118.146 119.800 0.077 0.000 2.541 557 Q HA -0.161 4.153 4.340 -0.043 0.000 0.215 557 Q C 1.119 177.142 176.000 0.039 0.000 0.977 557 Q CA 1.634 57.464 55.803 0.045 0.000 0.934 557 Q CB -0.793 27.969 28.738 0.041 0.000 0.988 557 Q HN 0.677 nan 8.270 nan 0.000 0.521 558 N N -0.463 118.271 118.700 0.056 0.000 2.280 558 N HA 0.039 4.754 4.740 -0.043 0.000 0.192 558 N C 0.662 176.036 175.510 -0.226 0.000 1.109 558 N CA 0.030 53.035 53.050 -0.075 0.000 0.855 558 N CB 0.376 38.803 38.487 -0.100 0.000 0.974 558 N HN 0.326 nan 8.380 nan 0.000 0.482 559 H N -1.824 117.287 119.070 0.068 0.000 3.255 559 H HA 0.215 4.745 4.556 -0.043 0.000 0.256 559 H C 0.140 175.475 175.328 0.012 0.000 1.049 559 H CA 0.529 56.622 56.048 0.076 0.000 1.202 559 H CB 1.435 31.295 29.762 0.162 0.000 1.497 559 H HN -0.026 nan 8.280 nan 0.000 0.503 560 T N 0.481 115.085 114.554 0.083 0.000 2.802 560 T HA 0.347 4.671 4.350 -0.043 0.000 0.311 560 T C -1.481 173.216 174.700 -0.005 0.000 1.405 560 T CA -0.720 61.390 62.100 0.016 0.000 1.016 560 T CB 2.478 71.345 68.868 -0.002 0.000 1.352 560 T HN -0.025 nan 8.240 nan 0.000 0.498 561 Q N 1.356 121.148 119.800 -0.015 0.000 2.587 561 Q HA 0.519 4.833 4.340 -0.043 0.000 0.293 561 Q C -0.215 175.779 176.000 -0.010 0.000 1.083 561 Q CA -0.920 54.873 55.803 -0.016 0.000 0.792 561 Q CB 2.060 30.787 28.738 -0.019 0.000 1.484 561 Q HN 0.723 nan 8.270 nan 0.000 0.446 562 M N 0.037 119.629 119.600 -0.014 0.000 2.184 562 M HA 0.408 4.862 4.480 -0.043 0.000 0.296 562 M C 0.619 176.930 176.300 0.017 0.000 1.165 562 M CA 0.697 55.995 55.300 -0.003 0.000 1.175 562 M CB 0.262 32.849 32.600 -0.023 0.000 1.392 562 M HN 0.820 nan 8.290 nan 0.000 0.457 563 G N -0.778 108.037 108.800 0.026 0.000 2.489 563 G HA2 0.626 4.560 3.960 -0.043 0.000 0.305 563 G HA3 0.626 4.560 3.960 -0.043 0.000 0.305 563 G C -1.526 173.278 174.900 -0.158 0.000 1.311 563 G CA -0.188 44.936 45.100 0.040 0.000 0.813 563 G HN 0.960 nan 8.290 nan 0.000 0.480 564 G N -1.212 107.373 108.800 -0.359 0.000 2.020 564 G HA2 0.801 4.735 3.960 -0.043 0.000 0.304 564 G HA3 0.801 4.735 3.960 -0.043 0.000 0.304 564 G C -0.205 174.093 174.900 -1.005 0.000 1.500 564 G CA 0.860 45.282 45.100 -1.130 0.000 1.120 564 G HN 2.058 nan 8.290 nan 0.000 0.555 565 G N -0.303 107.672 108.800 -1.374 0.000 2.325 565 G HA2 0.656 4.590 3.960 -0.043 0.000 0.295 565 G HA3 0.656 4.590 3.960 -0.043 0.000 0.295 565 G C -2.184 172.203 174.900 -0.854 0.000 1.274 565 G CA -0.179 44.304 45.100 -1.029 0.000 0.857 565 G HN 1.650 nan 8.290 nan 0.000 0.499 566 L N -0.350 120.726 121.223 -0.246 0.000 2.408 566 L HA 0.926 5.240 4.340 -0.043 0.000 0.268 566 L C -0.608 176.335 176.870 0.122 0.000 0.986 566 L CA -0.725 54.113 54.840 -0.003 0.000 0.820 566 L CB 1.962 44.027 42.059 0.011 0.000 1.303 566 L HN 0.668 nan 8.230 nan 0.000 0.411 567 M N 4.712 124.364 119.600 0.086 0.000 2.393 567 M HA 0.595 5.049 4.480 -0.043 0.000 0.316 567 M C -1.393 174.654 176.300 -0.421 0.000 1.087 567 M CA -0.811 54.386 55.300 -0.171 0.000 0.937 567 M CB 2.219 34.805 32.600 -0.024 0.000 1.668 567 M HN 0.408 nan 8.290 nan 0.000 0.438 568 V N 3.593 122.989 119.914 -0.862 0.000 2.628 568 V HA 0.623 4.717 4.120 -0.043 0.000 0.306 568 V C -1.006 174.564 176.094 -0.874 0.000 1.045 568 V CA -0.512 61.319 62.300 -0.783 0.000 0.905 568 V CB 2.012 33.104 31.823 -1.218 0.000 0.997 568 V HN 0.650 nan 8.190 nan 0.000 0.436 569 F N 1.658 121.449 119.950 -0.265 0.000 2.593 569 F HA 0.875 5.376 4.527 -0.044 0.000 0.320 569 F C 0.356 175.990 175.800 -0.277 0.000 1.060 569 F CA -0.387 57.472 58.000 -0.234 0.000 0.940 569 F CB 2.373 41.229 39.000 -0.240 0.000 1.268 569 F HN 0.624 nan 8.300 nan 0.000 0.475 570 S N 0.356 115.997 115.700 -0.098 0.000 2.655 570 S HA 0.677 5.121 4.470 -0.043 0.000 0.266 570 S C -1.518 172.963 174.600 -0.198 0.000 1.149 570 S CA -1.104 56.911 58.200 -0.307 0.000 0.818 570 S CB 0.701 63.528 63.200 -0.621 0.000 1.130 570 S HN 0.581 nan 8.310 nan 0.000 0.476 571 L N 0.000 121.085 121.223 -0.230 0.000 2.949 571 L HA 0.000 4.314 4.340 -0.043 0.000 0.249 571 L CA 0.000 54.759 54.840 -0.136 0.000 0.813 571 L CB 0.000 41.978 42.059 -0.134 0.000 0.961 571 L HN 0.000 nan 8.230 nan 0.000 0.502