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 2eun_1_A DATA FIRST_RESID 3 DATA SEQUENCE TLVHVASVEK GRSYEDFQKV YNAIALKLRE DDEYDNYIGY GPVLVRLAWH DATA SEQUENCE ISGTWDKHDN TGGSYGGTYR FKKEFNDPSN AGLQNGFKFL EPIHKEFPWI DATA SEQUENCE SSGDLFSLGG VTAVQEMQGP KIPWRCGRVD TPEDTTPDNG RLPDADKDAG DATA SEQUENCE YVRTFFQRLN MNDREVVALM GAHALGKTHL KNSGYEGPGG AANNVFTNEF DATA SEQUENCE YLNLLNEDWK LEKNDANNEQ WDSKSGYMML PTDYSLIQDP KYLSIVKEYA DATA SEQUENCE NDQDKFFKDF SKAFEKLLEN GITFPKDAPS PFIFKTLEEQ GL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.655 174.700 -0.075 0.000 1.109 3 T CA 0.000 62.069 62.100 -0.052 0.000 1.349 3 T CB 0.000 68.844 68.868 -0.039 0.000 0.612 4 L N 3.316 124.478 121.223 -0.101 0.000 2.272 4 L HA 0.768 5.108 4.340 -0.000 0.000 0.289 4 L C -1.281 175.429 176.870 -0.266 0.000 1.032 4 L CA -0.518 54.221 54.840 -0.169 0.000 0.810 4 L CB 1.186 43.146 42.059 -0.165 0.000 1.205 4 L HN -0.021 nan 8.230 nan 0.000 0.422 5 V N 4.175 123.902 119.914 -0.310 0.000 2.656 5 V HA 0.390 4.510 4.120 -0.000 0.000 0.307 5 V C -0.947 174.890 176.094 -0.429 0.000 1.051 5 V CA -0.629 61.487 62.300 -0.307 0.000 0.893 5 V CB 2.072 33.795 31.823 -0.166 0.000 0.999 5 V HN 0.700 nan 8.190 nan 0.000 0.426 6 H N 2.417 121.266 119.070 -0.368 0.000 2.685 6 H HA 0.566 5.122 4.556 -0.000 0.000 0.307 6 H C -0.707 174.263 175.328 -0.596 0.000 1.017 6 H CA -0.679 54.922 56.048 -0.745 0.000 1.237 6 H CB 1.803 30.715 29.762 -1.417 0.000 1.409 6 H HN 0.443 nan 8.280 nan 0.000 0.488 7 V N 2.811 122.601 119.914 -0.206 0.000 2.407 7 V HA 0.337 4.457 4.120 -0.000 0.000 0.278 7 V C 0.582 176.679 176.094 0.005 0.000 1.037 7 V CA -0.837 61.389 62.300 -0.123 0.000 0.900 7 V CB 1.156 32.951 31.823 -0.046 0.000 0.983 7 V HN 0.906 nan 8.190 nan 0.000 0.459 8 A N 4.016 126.760 122.820 -0.128 0.000 2.540 8 A HA 0.422 4.742 4.320 -0.000 0.000 0.239 8 A C 0.519 178.135 177.584 0.053 0.000 1.061 8 A CA 0.388 52.399 52.037 -0.044 0.000 0.758 8 A CB 0.243 19.104 19.000 -0.233 0.000 0.991 8 A HN 0.915 nan 8.150 nan 0.000 0.502 9 S N 2.557 118.309 115.700 0.087 0.000 2.746 9 S HA 0.413 4.883 4.470 -0.000 0.000 0.273 9 S C -0.543 174.121 174.600 0.106 0.000 1.172 9 S CA -0.607 57.648 58.200 0.091 0.000 1.116 9 S CB 0.368 63.628 63.200 0.099 0.000 1.057 9 S HN 0.790 nan 8.310 nan 0.000 0.483 10 V N 4.826 124.814 119.914 0.123 0.000 2.584 10 V HA 0.028 4.148 4.120 -0.000 0.000 0.303 10 V C 0.588 176.808 176.094 0.209 0.000 1.035 10 V CA 0.176 62.588 62.300 0.187 0.000 1.172 10 V CB -0.171 31.766 31.823 0.189 0.000 0.896 10 V HN 0.814 nan 8.190 nan 0.000 0.486 11 E N 3.704 124.090 120.200 0.310 0.000 2.558 11 E HA 0.003 4.353 4.350 -0.000 0.000 0.255 11 E C 0.305 176.995 176.600 0.151 0.000 0.968 11 E CA 0.258 56.822 56.400 0.273 0.000 0.939 11 E CB 0.179 30.147 29.700 0.448 0.000 0.921 11 E HN 0.511 nan 8.360 nan 0.000 0.477 12 K N 1.994 122.452 120.400 0.097 0.000 2.453 12 K HA 0.067 4.387 4.320 -0.000 0.000 0.280 12 K C 0.820 177.405 176.600 -0.024 0.000 1.045 12 K CA 0.931 57.245 56.287 0.045 0.000 1.059 12 K CB -0.061 32.464 32.500 0.042 0.000 0.901 12 K HN 0.731 nan 8.250 nan 0.000 0.475 13 G N 3.379 112.169 108.800 -0.016 0.000 2.148 13 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 13 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 13 G C -0.212 174.615 174.900 -0.123 0.000 0.981 13 G CA -0.025 45.040 45.100 -0.058 0.000 0.670 13 G HN 0.541 nan 8.290 nan 0.000 0.528 14 R N 0.451 120.878 120.500 -0.121 0.000 2.486 14 R HA 0.779 5.119 4.340 -0.000 0.000 0.286 14 R C 0.555 176.901 176.300 0.077 0.000 0.999 14 R CA 0.255 56.219 56.100 -0.227 0.000 0.993 14 R CB 1.489 31.509 30.300 -0.466 0.000 1.084 14 R HN 0.671 nan 8.270 nan 0.000 0.487 15 S N 0.073 115.806 115.700 0.055 0.000 2.811 15 S HA 0.206 4.676 4.470 -0.000 0.000 0.311 15 S C 0.825 175.550 174.600 0.208 0.000 1.152 15 S CA -0.768 57.564 58.200 0.221 0.000 0.864 15 S CB 0.583 63.852 63.200 0.115 0.000 1.226 15 S HN 0.643 nan 8.310 nan 0.000 0.541 16 Y N 1.602 121.808 120.300 -0.157 0.000 2.062 16 Y HA -0.251 4.299 4.550 -0.000 0.000 0.276 16 Y C 2.087 177.916 175.900 -0.118 0.000 1.189 16 Y CA 2.756 60.516 58.100 -0.567 0.000 1.130 16 Y CB -0.702 37.447 38.460 -0.518 0.000 0.959 16 Y HN 0.809 nan 8.280 nan 0.000 0.499 17 E N 0.371 120.532 120.200 -0.067 0.000 2.110 17 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 17 E C 1.904 178.408 176.600 -0.159 0.000 0.988 17 E CA 1.557 57.881 56.400 -0.126 0.000 0.804 17 E CB -0.349 29.348 29.700 -0.004 0.000 0.745 17 E HN 0.586 nan 8.360 nan 0.000 0.458 18 D N -0.179 120.114 120.400 -0.178 0.000 2.104 18 D HA -0.166 4.473 4.640 -0.000 0.000 0.194 18 D C 1.762 177.930 176.300 -0.219 0.000 0.994 18 D CA 1.043 54.893 54.000 -0.249 0.000 0.830 18 D CB -0.306 40.120 40.800 -0.625 0.000 0.959 18 D HN 0.217 nan 8.370 nan 0.000 0.452 19 F N 0.865 120.813 119.950 -0.004 0.000 2.186 19 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 19 F C 2.661 178.167 175.800 -0.489 0.000 1.090 19 F CA 0.568 58.531 58.000 -0.062 0.000 1.307 19 F CB -0.537 38.637 39.000 0.290 0.000 1.019 19 F HN -0.123 nan 8.300 nan 0.000 0.489 20 Q N 1.157 120.783 119.800 -0.290 0.000 2.181 20 Q HA -0.198 4.142 4.340 -0.000 0.000 0.205 20 Q C 1.855 177.660 176.000 -0.325 0.000 0.980 20 Q CA 1.759 57.302 55.803 -0.433 0.000 0.862 20 Q CB -0.238 28.268 28.738 -0.387 0.000 0.905 20 Q HN 0.310 nan 8.270 nan 0.000 0.429 21 K N -1.010 119.231 120.400 -0.266 0.000 2.097 21 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 21 K C 1.948 178.244 176.600 -0.506 0.000 1.049 21 K CA 1.416 57.573 56.287 -0.217 0.000 0.933 21 K CB -0.035 32.455 32.500 -0.017 0.000 0.717 21 K HN 0.080 nan 8.250 nan 0.000 0.442 22 V N 0.575 119.977 119.914 -0.854 0.000 2.307 22 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 22 V C 2.061 177.821 176.094 -0.556 0.000 1.045 22 V CA 1.663 63.347 62.300 -1.025 0.000 1.024 22 V CB -0.664 30.600 31.823 -0.933 0.000 0.651 22 V HN 0.265 nan 8.190 nan 0.000 0.449 23 Y N 1.914 121.797 120.300 -0.695 0.000 2.114 23 Y HA -0.297 4.252 4.550 -0.000 0.000 0.282 23 Y C 2.354 178.040 175.900 -0.356 0.000 1.165 23 Y CA 2.208 59.940 58.100 -0.614 0.000 1.148 23 Y CB -0.751 37.176 38.460 -0.889 0.000 0.972 23 Y HN 0.341 nan 8.280 nan 0.000 0.504 24 N N -0.062 118.653 118.700 0.026 0.000 2.149 24 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 24 N C 1.995 177.480 175.510 -0.042 0.000 1.019 24 N CA 0.806 53.888 53.050 0.053 0.000 0.857 24 N CB -0.334 38.178 38.487 0.042 0.000 0.997 24 N HN 0.503 nan 8.380 nan 0.000 0.426 25 A N 1.459 124.239 122.820 -0.068 0.000 1.877 25 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 25 A C 2.144 179.668 177.584 -0.100 0.000 1.186 25 A CA 1.098 53.120 52.037 -0.025 0.000 0.620 25 A CB -0.655 18.424 19.000 0.133 0.000 0.822 25 A HN 0.168 nan 8.150 nan 0.000 0.443 26 I N -0.146 120.323 120.570 -0.169 0.000 2.163 26 I HA -0.300 3.869 4.170 -0.000 0.000 0.243 26 I C 2.952 179.015 176.117 -0.091 0.000 1.085 26 I CA 1.258 62.485 61.300 -0.121 0.000 1.347 26 I CB -0.306 37.569 38.000 -0.208 0.000 1.044 26 I HN 0.347 nan 8.210 nan 0.000 0.408 27 A N 0.547 123.234 122.820 -0.221 0.000 1.930 27 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 27 A C 2.284 179.850 177.584 -0.031 0.000 1.175 27 A CA 1.315 53.254 52.037 -0.163 0.000 0.627 27 A CB -0.803 18.075 19.000 -0.204 0.000 0.815 27 A HN 0.388 nan 8.150 nan 0.000 0.443 28 L N -0.844 120.364 121.223 -0.025 0.000 2.141 28 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 28 L C 2.577 179.446 176.870 -0.001 0.000 1.094 28 L CA 1.755 56.594 54.840 -0.003 0.000 0.763 28 L CB -0.284 41.770 42.059 -0.009 0.000 0.908 28 L HN 0.440 nan 8.230 nan 0.000 0.437 29 K N 0.510 120.893 120.400 -0.028 0.000 2.116 29 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 29 K C 2.174 178.882 176.600 0.180 0.000 1.052 29 K CA 0.805 57.053 56.287 -0.066 0.000 0.952 29 K CB 0.032 32.291 32.500 -0.403 0.000 0.729 29 K HN 0.183 nan 8.250 nan 0.000 0.446 30 L N 0.932 122.348 121.223 0.321 0.000 2.043 30 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 30 L C 2.838 179.812 176.870 0.173 0.000 1.075 30 L CA 1.542 56.539 54.840 0.261 0.000 0.752 30 L CB -0.411 41.701 42.059 0.088 0.000 0.891 30 L HN 0.289 nan 8.230 nan 0.000 0.432 31 R N 0.213 120.781 120.500 0.113 0.000 2.092 31 R HA -0.209 4.131 4.340 -0.000 0.000 0.231 31 R C 2.149 178.512 176.300 0.105 0.000 1.119 31 R CA 1.734 57.891 56.100 0.094 0.000 0.970 31 R CB -0.089 30.249 30.300 0.064 0.000 0.864 31 R HN 0.416 nan 8.270 nan 0.000 0.440 32 E N 0.089 120.346 120.200 0.096 0.000 2.107 32 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 32 E C -0.162 176.517 176.600 0.131 0.000 0.982 32 E CA 0.919 57.370 56.400 0.085 0.000 0.809 32 E CB 0.199 29.920 29.700 0.035 0.000 0.756 32 E HN 0.217 nan 8.360 nan 0.000 0.459 33 D N 1.503 122.020 120.400 0.195 0.000 2.943 33 D HA -0.020 4.620 4.640 -0.000 0.000 0.249 33 D C -0.161 176.327 176.300 0.313 0.000 1.231 33 D CA 0.074 54.242 54.000 0.279 0.000 0.979 33 D CB 0.429 41.466 40.800 0.395 0.000 1.053 33 D HN 0.317 nan 8.370 nan 0.000 0.504 34 D N -0.682 119.854 120.400 0.227 0.000 2.349 34 D HA -0.095 4.545 4.640 -0.000 0.000 0.215 34 D C 0.890 177.299 176.300 0.181 0.000 1.016 34 D CA 0.288 54.422 54.000 0.222 0.000 0.870 34 D CB 0.268 41.203 40.800 0.225 0.000 0.917 34 D HN 0.290 nan 8.370 nan 0.000 0.524 35 E N -0.334 119.903 120.200 0.061 0.000 2.371 35 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 35 E C 0.205 176.588 176.600 -0.361 0.000 1.012 35 E CA -0.255 55.921 56.400 -0.373 0.000 0.860 35 E CB -0.113 29.423 29.700 -0.273 0.000 0.811 35 E HN 0.367 nan 8.360 nan 0.000 0.502 36 Y N 2.742 122.905 120.300 -0.228 0.000 2.712 36 Y HA -0.097 4.453 4.550 0.000 0.000 0.333 36 Y C 0.341 176.065 175.900 -0.294 0.000 1.225 36 Y CA 0.265 58.179 58.100 -0.310 0.000 1.499 36 Y CB 0.323 38.413 38.460 -0.617 0.000 1.288 36 Y HN -0.044 nan 8.280 nan 0.000 0.575 37 D N 4.195 124.032 120.400 -0.938 0.000 2.737 37 D HA -0.308 4.332 4.640 -0.000 0.000 0.238 37 D C -0.127 175.984 176.300 -0.314 0.000 1.157 37 D CA 1.598 55.175 54.000 -0.706 0.000 0.694 37 D CB -1.443 38.833 40.800 -0.873 0.000 1.021 37 D HN 0.839 nan 8.370 nan 0.000 0.420 38 N N 0.586 119.117 118.700 -0.281 0.000 2.738 38 N HA -0.311 4.429 4.740 -0.000 0.000 0.249 38 N C -0.217 175.311 175.510 0.030 0.000 1.047 38 N CA 1.722 54.703 53.050 -0.115 0.000 0.707 38 N CB -1.688 36.786 38.487 -0.021 0.000 0.937 38 N HN 0.609 nan 8.380 nan 0.000 0.545 39 Y N -3.349 116.934 120.300 -0.029 0.000 4.490 39 Y HA -0.337 4.214 4.550 0.000 0.000 0.233 39 Y C 1.576 177.486 175.900 0.015 0.000 1.101 39 Y CA 0.867 58.973 58.100 0.010 0.000 2.010 39 Y CB -1.998 36.472 38.460 0.017 0.000 1.622 39 Y HN 0.447 nan 8.280 nan 0.000 0.675 40 I N -0.237 120.372 120.570 0.064 0.000 2.286 40 I HA 0.022 4.192 4.170 -0.000 0.000 0.245 40 I C 1.752 177.924 176.117 0.093 0.000 1.104 40 I CA 1.402 62.740 61.300 0.063 0.000 1.397 40 I CB -0.425 37.587 38.000 0.018 0.000 1.072 40 I HN 0.543 nan 8.210 nan 0.000 0.417 41 G N -0.463 108.401 108.800 0.107 0.000 2.710 41 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.668 41 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.668 41 G C -0.281 174.693 174.900 0.125 0.000 1.320 41 G CA -0.357 44.834 45.100 0.152 0.000 0.860 41 G HN 0.125 nan 8.290 nan 0.000 0.538 42 Y N 1.649 121.925 120.300 -0.040 0.000 2.490 42 Y HA 0.238 4.788 4.550 -0.000 0.000 0.281 42 Y C 2.713 178.439 175.900 -0.290 0.000 1.174 42 Y CA 1.491 59.397 58.100 -0.324 0.000 1.295 42 Y CB 0.160 38.111 38.460 -0.849 0.000 1.062 42 Y HN 0.790 nan 8.280 nan 0.000 0.522 43 G N 1.484 110.268 108.800 -0.027 0.000 2.480 43 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 43 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 43 G C -0.568 174.326 174.900 -0.011 0.000 1.200 43 G CA 0.876 45.950 45.100 -0.044 0.000 0.782 43 G HN 0.267 nan 8.290 nan 0.000 0.554 44 P HA -0.078 nan 4.420 nan 0.000 0.215 44 P C 2.133 179.475 177.300 0.069 0.000 1.157 44 P CA 0.831 63.967 63.100 0.059 0.000 0.868 44 P CB -0.208 31.534 31.700 0.069 0.000 0.788 45 V N -0.578 119.375 119.914 0.065 0.000 2.490 45 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 45 V C 2.145 178.237 176.094 -0.003 0.000 1.061 45 V CA 1.561 63.889 62.300 0.047 0.000 1.064 45 V CB -1.073 30.788 31.823 0.063 0.000 0.670 45 V HN 0.012 nan 8.190 nan 0.000 0.461 46 L N -0.441 120.756 121.223 -0.044 0.000 2.093 46 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 46 L C 2.653 179.559 176.870 0.060 0.000 1.085 46 L CA 1.763 56.570 54.840 -0.054 0.000 0.755 46 L CB -0.707 41.260 42.059 -0.154 0.000 0.904 46 L HN 0.435 nan 8.230 nan 0.000 0.435 47 V N -0.256 119.716 119.914 0.097 0.000 2.427 47 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 47 V C 2.633 178.921 176.094 0.323 0.000 1.051 47 V CA 1.754 64.191 62.300 0.228 0.000 1.048 47 V CB -0.457 31.456 31.823 0.150 0.000 0.666 47 V HN 0.456 nan 8.190 nan 0.000 0.456 48 R N -0.621 120.013 120.500 0.224 0.000 2.096 48 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 48 R C 2.254 178.585 176.300 0.050 0.000 1.127 48 R CA 2.130 58.359 56.100 0.216 0.000 0.968 48 R CB -0.439 29.898 30.300 0.062 0.000 0.861 48 R HN 0.595 nan 8.270 nan 0.000 0.440 49 L N 0.610 121.823 121.223 -0.017 0.000 2.017 49 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 49 L C 2.261 179.122 176.870 -0.015 0.000 1.073 49 L CA 2.207 56.966 54.840 -0.134 0.000 0.745 49 L CB -0.673 41.257 42.059 -0.215 0.000 0.894 49 L HN 0.215 nan 8.230 nan 0.000 0.432 50 A N -0.480 122.429 122.820 0.149 0.000 1.933 50 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 50 A C 2.268 180.013 177.584 0.269 0.000 1.175 50 A CA 1.681 53.843 52.037 0.208 0.000 0.628 50 A CB -1.391 17.772 19.000 0.271 0.000 0.814 50 A HN 0.839 nan 8.150 nan 0.000 0.444 51 W N -0.110 121.318 121.300 0.214 0.000 2.379 51 W HA -0.185 4.475 4.660 -0.000 0.000 0.307 51 W C 1.831 178.538 176.519 0.313 0.000 1.200 51 W CA 1.620 59.131 57.345 0.276 0.000 1.297 51 W CB -0.605 29.088 29.460 0.389 0.000 1.140 51 W HN 0.560 nan 8.180 nan 0.000 0.507 52 H N 0.945 119.828 119.070 -0.313 0.000 2.462 52 H HA -0.134 4.422 4.556 0.000 0.000 0.292 52 H C 2.202 177.403 175.328 -0.212 0.000 1.049 52 H CA 1.646 57.396 56.048 -0.495 0.000 1.334 52 H CB 0.108 29.641 29.762 -0.381 0.000 1.404 52 H HN 0.298 nan 8.280 nan 0.000 0.544 53 I N -1.416 119.161 120.570 0.012 0.000 2.676 53 I HA -0.057 4.113 4.170 -0.000 0.000 0.259 53 I C 1.886 178.078 176.117 0.125 0.000 1.194 53 I CA 1.048 62.397 61.300 0.082 0.000 1.473 53 I CB 0.034 38.099 38.000 0.109 0.000 1.096 53 I HN -0.100 nan 8.210 nan 0.000 0.443 54 S N 1.085 116.858 115.700 0.120 0.000 2.456 54 S HA 0.214 4.684 4.470 -0.000 0.000 0.224 54 S C 1.941 176.651 174.600 0.184 0.000 1.035 54 S CA 0.641 58.928 58.200 0.145 0.000 0.940 54 S CB -0.383 62.905 63.200 0.146 0.000 0.799 54 S HN 0.662 nan 8.310 nan 0.000 0.508 55 G N 1.923 110.783 108.800 0.101 0.000 2.776 55 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.209 55 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.209 55 G C 1.257 176.183 174.900 0.043 0.000 1.145 55 G CA 1.164 46.305 45.100 0.069 0.000 0.791 55 G HN 0.596 nan 8.290 nan 0.000 0.530 56 T N -3.611 110.983 114.554 0.066 0.000 3.160 56 T HA -0.016 4.334 4.350 -0.000 0.000 0.257 56 T C 0.831 175.638 174.700 0.178 0.000 1.147 56 T CA -0.627 61.528 62.100 0.092 0.000 1.064 56 T CB -0.082 68.846 68.868 0.100 0.000 0.949 56 T HN 0.207 nan 8.240 nan 0.000 0.526 57 W N 2.867 124.186 121.300 0.031 0.000 2.181 57 W HA 0.416 5.076 4.660 -0.000 0.000 0.335 57 W C -0.557 175.967 176.519 0.007 0.000 1.310 57 W CA -0.543 56.826 57.345 0.040 0.000 1.226 57 W CB 0.416 29.913 29.460 0.062 0.000 1.155 57 W HN 0.009 nan 8.180 nan 0.000 0.565 58 D N 4.872 124.939 120.400 -0.555 0.000 2.469 58 D HA 0.074 4.714 4.640 -0.000 0.000 0.251 58 D C 0.971 176.574 176.300 -1.161 0.000 1.173 58 D CA -0.384 53.239 54.000 -0.630 0.000 0.882 58 D CB 1.248 41.869 40.800 -0.298 0.000 1.129 58 D HN 0.587 nan 8.370 nan 0.000 0.549 59 K N 2.608 122.163 120.400 -1.408 0.000 2.280 59 K HA -0.185 4.135 4.320 -0.000 0.000 0.202 59 K C 0.602 176.834 176.600 -0.614 0.000 1.047 59 K CA 1.218 56.657 56.287 -1.414 0.000 0.942 59 K CB -0.117 31.822 32.500 -0.934 0.000 0.739 59 K HN 0.355 nan 8.250 nan 0.000 0.457 60 H N 1.419 120.217 119.070 -0.453 0.000 2.395 60 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 60 H C 0.818 176.027 175.328 -0.199 0.000 1.070 60 H CA 1.716 57.613 56.048 -0.252 0.000 1.356 60 H CB 0.096 29.737 29.762 -0.201 0.000 1.401 60 H HN 0.685 nan 8.280 nan 0.000 0.524 61 D N -2.334 118.007 120.400 -0.100 0.000 2.539 61 D HA 0.033 4.673 4.640 -0.000 0.000 0.232 61 D C 0.093 176.344 176.300 -0.082 0.000 1.256 61 D CA -0.247 53.706 54.000 -0.079 0.000 0.810 61 D CB -0.536 40.230 40.800 -0.057 0.000 1.090 61 D HN 0.057 nan 8.370 nan 0.000 0.519 62 N N 0.718 119.346 118.700 -0.121 0.000 2.693 62 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 62 N C -0.562 175.021 175.510 0.121 0.000 1.119 62 N CA 1.325 54.412 53.050 0.062 0.000 0.717 62 N CB -1.695 36.841 38.487 0.081 0.000 1.071 62 N HN 0.633 nan 8.380 nan 0.000 0.555 63 T N -3.287 111.286 114.554 0.033 0.000 2.828 63 T HA 0.602 4.952 4.350 -0.000 0.000 0.290 63 T C 1.335 176.163 174.700 0.213 0.000 1.019 63 T CA 0.269 62.438 62.100 0.115 0.000 1.031 63 T CB 1.432 70.326 68.868 0.044 0.000 1.001 63 T HN 1.073 nan 8.240 nan 0.000 0.531 64 G N 0.327 109.271 108.800 0.241 0.000 2.601 64 G HA2 0.326 4.286 3.960 -0.000 0.000 0.252 64 G HA3 0.326 4.286 3.960 -0.000 0.000 0.252 64 G C 0.425 175.555 174.900 0.384 0.000 1.294 64 G CA 0.112 45.374 45.100 0.270 0.000 0.912 64 G HN 2.803 nan 8.290 nan 0.000 0.574 65 G N -2.990 106.020 108.800 0.349 0.000 2.712 65 G HA2 0.313 4.273 3.960 -0.000 0.000 0.683 65 G HA3 0.313 4.273 3.960 -0.000 0.000 0.683 65 G C 1.111 176.130 174.900 0.199 0.000 1.320 65 G CA 1.142 46.403 45.100 0.267 0.000 0.847 65 G HN 2.473 nan 8.290 nan 0.000 0.553 66 S N -1.310 114.468 115.700 0.130 0.000 2.489 66 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 66 S C 1.845 176.527 174.600 0.137 0.000 0.995 66 S CA 1.577 59.865 58.200 0.147 0.000 0.934 66 S CB -0.191 63.072 63.200 0.106 0.000 0.771 66 S HN 1.315 nan 8.310 nan 0.000 0.522 67 Y N 2.897 123.175 120.300 -0.036 0.000 2.128 67 Y HA 0.035 4.585 4.550 -0.000 0.000 0.284 67 Y C 2.330 178.166 175.900 -0.106 0.000 1.154 67 Y CA 1.544 59.566 58.100 -0.128 0.000 1.149 67 Y CB -0.887 37.400 38.460 -0.289 0.000 0.976 67 Y HN 0.345 nan 8.280 nan 0.000 0.505 68 G N -1.279 107.553 108.800 0.054 0.000 2.712 68 G HA2 0.145 4.105 3.960 -0.000 0.000 0.212 68 G HA3 0.145 4.105 3.960 -0.000 0.000 0.212 68 G C 1.238 176.187 174.900 0.081 0.000 1.142 68 G CA 0.291 45.416 45.100 0.041 0.000 0.789 68 G HN 0.883 nan 8.290 nan 0.000 0.535 69 G N 0.517 109.393 108.800 0.126 0.000 2.305 69 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.287 69 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.287 69 G C 1.134 176.220 174.900 0.310 0.000 1.036 69 G CA 1.401 46.636 45.100 0.225 0.000 0.887 69 G HN 1.106 nan 8.290 nan 0.000 0.505 70 T N -3.581 111.170 114.554 0.328 0.000 3.118 70 T HA -0.031 4.319 4.350 -0.000 0.000 0.260 70 T C 1.770 176.649 174.700 0.300 0.000 1.139 70 T CA 1.333 63.650 62.100 0.361 0.000 1.085 70 T CB -0.099 69.000 68.868 0.384 0.000 0.934 70 T HN 0.713 nan 8.240 nan 0.000 0.518 71 Y N 3.219 123.644 120.300 0.209 0.000 2.497 71 Y HA -0.047 4.503 4.550 -0.000 0.000 0.292 71 Y C 2.448 178.365 175.900 0.028 0.000 1.137 71 Y CA 0.845 59.002 58.100 0.096 0.000 1.285 71 Y CB -0.260 38.159 38.460 -0.069 0.000 0.991 71 Y HN 0.264 nan 8.280 nan 0.000 0.556 72 R N -0.752 119.770 120.500 0.036 0.000 2.241 72 R HA -0.101 4.239 4.340 -0.000 0.000 0.224 72 R C -0.464 175.515 176.300 -0.536 0.000 1.101 72 R CA 0.496 56.436 56.100 -0.267 0.000 0.995 72 R CB -0.870 29.342 30.300 -0.146 0.000 0.870 72 R HN 0.192 nan 8.270 nan 0.000 0.463 73 F N 2.657 122.545 119.950 -0.104 0.000 2.385 73 F HA 0.230 4.757 4.527 0.000 0.000 0.336 73 F C 1.580 177.293 175.800 -0.145 0.000 1.100 73 F CA -1.404 56.527 58.000 -0.115 0.000 1.116 73 F CB 1.543 40.526 39.000 -0.028 0.000 1.166 73 F HN -0.110 nan 8.300 nan 0.000 0.511 74 K N 1.376 121.816 120.400 0.066 0.000 2.103 74 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 74 K C 1.735 178.374 176.600 0.064 0.000 1.048 74 K CA 1.858 58.157 56.287 0.020 0.000 0.930 74 K CB -0.177 32.322 32.500 -0.001 0.000 0.716 74 K HN 0.618 nan 8.250 nan 0.000 0.444 75 K N 1.278 121.720 120.400 0.070 0.000 2.032 75 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 75 K C 2.254 178.887 176.600 0.054 0.000 1.048 75 K CA 2.073 58.392 56.287 0.054 0.000 0.927 75 K CB -0.040 32.489 32.500 0.047 0.000 0.712 75 K HN 0.405 nan 8.250 nan 0.000 0.441 76 E N -0.568 119.672 120.200 0.067 0.000 2.046 76 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 76 E C 1.896 178.469 176.600 -0.045 0.000 0.982 76 E CA 0.865 57.297 56.400 0.052 0.000 0.800 76 E CB -0.213 29.556 29.700 0.114 0.000 0.756 76 E HN 0.353 nan 8.360 nan 0.000 0.449 77 F N 1.798 121.486 119.950 -0.438 0.000 2.154 77 F HA -0.197 4.330 4.527 -0.000 0.000 0.301 77 F C 1.425 177.077 175.800 -0.247 0.000 1.087 77 F CA 1.893 59.492 58.000 -0.667 0.000 1.274 77 F CB -0.058 38.495 39.000 -0.745 0.000 1.009 77 F HN 0.036 nan 8.300 nan 0.000 0.485 78 N N -0.354 118.346 118.700 -0.001 0.000 2.322 78 N HA -0.063 4.677 4.740 -0.000 0.000 0.194 78 N C -0.347 175.156 175.510 -0.011 0.000 1.126 78 N CA -0.150 52.896 53.050 -0.007 0.000 0.845 78 N CB -0.146 38.376 38.487 0.058 0.000 0.976 78 N HN 0.129 nan 8.380 nan 0.000 0.475 79 D N 1.488 121.886 120.400 -0.004 0.000 2.487 79 D HA -0.010 4.630 4.640 -0.000 0.000 0.243 79 D C -1.492 174.817 176.300 0.015 0.000 1.154 79 D CA -1.718 52.292 54.000 0.018 0.000 0.876 79 D CB 1.145 41.967 40.800 0.036 0.000 1.161 79 D HN 0.035 nan 8.370 nan 0.000 0.478 80 P HA -0.136 nan 4.420 nan 0.000 0.217 80 P C 1.183 178.513 177.300 0.050 0.000 1.151 80 P CA 1.106 64.222 63.100 0.026 0.000 0.849 80 P CB 0.234 31.951 31.700 0.028 0.000 0.787 81 S N -1.086 114.648 115.700 0.057 0.000 2.447 81 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 81 S C 1.340 176.052 174.600 0.187 0.000 1.006 81 S CA 0.935 59.191 58.200 0.094 0.000 0.957 81 S CB -0.738 62.466 63.200 0.006 0.000 0.773 81 S HN 0.241 nan 8.310 nan 0.000 0.507 82 N N 1.511 120.295 118.700 0.141 0.000 2.322 82 N HA 0.267 5.007 4.740 -0.000 0.000 0.194 82 N C 0.056 175.580 175.510 0.023 0.000 1.126 82 N CA -0.007 53.130 53.050 0.145 0.000 0.845 82 N CB 0.012 38.605 38.487 0.176 0.000 0.976 82 N HN 0.301 nan 8.380 nan 0.000 0.475 83 A N -0.029 122.800 122.820 0.016 0.000 2.548 83 A HA 0.446 4.766 4.320 -0.000 0.000 0.247 83 A C 1.476 179.044 177.584 -0.026 0.000 1.067 83 A CA 0.812 52.835 52.037 -0.023 0.000 0.757 83 A CB -0.311 18.690 19.000 0.002 0.000 0.996 83 A HN 0.440 nan 8.150 nan 0.000 0.504 84 G N 1.177 109.942 108.800 -0.059 0.000 2.254 84 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.225 84 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.225 84 G C 0.837 175.715 174.900 -0.037 0.000 1.003 84 G CA 0.337 45.404 45.100 -0.055 0.000 0.622 84 G HN 0.730 nan 8.290 nan 0.000 0.507 85 L N 0.650 121.836 121.223 -0.063 0.000 2.313 85 L HA 0.016 4.356 4.340 -0.000 0.000 0.214 85 L C 2.901 179.774 176.870 0.005 0.000 1.119 85 L CA 1.553 56.355 54.840 -0.063 0.000 0.809 85 L CB -0.324 41.658 42.059 -0.128 0.000 0.933 85 L HN 0.314 nan 8.230 nan 0.000 0.449 86 Q N 0.008 119.763 119.800 -0.075 0.000 2.197 86 Q HA -0.216 4.124 4.340 -0.000 0.000 0.207 86 Q C 1.894 178.032 176.000 0.229 0.000 0.984 86 Q CA 1.476 57.291 55.803 0.019 0.000 0.869 86 Q CB -0.332 28.336 28.738 -0.116 0.000 0.906 86 Q HN 0.463 nan 8.270 nan 0.000 0.426 87 N N -0.170 118.628 118.700 0.164 0.000 2.120 87 N HA -0.112 4.628 4.740 -0.000 0.000 0.188 87 N C 1.830 177.480 175.510 0.233 0.000 1.024 87 N CA 1.517 54.697 53.050 0.216 0.000 0.852 87 N CB -0.583 38.025 38.487 0.203 0.000 1.003 87 N HN 0.432 nan 8.380 nan 0.000 0.424 88 G N 0.345 109.235 108.800 0.150 0.000 2.418 88 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 88 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 88 G C 1.418 176.423 174.900 0.176 0.000 1.158 88 G CA 0.227 45.381 45.100 0.091 0.000 0.771 88 G HN 0.294 nan 8.290 nan 0.000 0.545 89 F N 1.458 121.477 119.950 0.115 0.000 2.134 89 F HA 0.032 4.559 4.527 -0.000 0.000 0.299 89 F C 2.687 178.624 175.800 0.227 0.000 1.097 89 F CA 1.802 59.939 58.000 0.230 0.000 1.264 89 F CB -0.017 39.267 39.000 0.473 0.000 1.001 89 F HN 0.034 nan 8.300 nan 0.000 0.479 90 K N -0.587 120.013 120.400 0.333 0.000 2.097 90 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 90 K C 2.024 178.616 176.600 -0.014 0.000 1.049 90 K CA 1.745 58.126 56.287 0.157 0.000 0.933 90 K CB -0.627 32.002 32.500 0.216 0.000 0.717 90 K HN 0.338 nan 8.250 nan 0.000 0.442 91 F N 1.656 121.480 119.950 -0.211 0.000 2.095 91 F HA -0.192 4.334 4.527 -0.000 0.000 0.298 91 F C 1.601 177.219 175.800 -0.303 0.000 1.104 91 F CA 1.462 59.207 58.000 -0.425 0.000 1.232 91 F CB -0.104 38.461 39.000 -0.726 0.000 0.987 91 F HN -0.093 nan 8.300 nan 0.000 0.475 92 L N -0.230 121.002 121.223 0.014 0.000 2.395 92 L HA -0.105 4.235 4.340 -0.000 0.000 0.218 92 L C 2.287 179.031 176.870 -0.211 0.000 1.130 92 L CA 0.809 55.606 54.840 -0.070 0.000 0.826 92 L CB -0.689 41.385 42.059 0.026 0.000 0.941 92 L HN 0.227 nan 8.230 nan 0.000 0.451 93 E N 0.687 120.722 120.200 -0.275 0.000 2.049 93 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 93 E C -0.598 175.899 176.600 -0.172 0.000 1.007 93 E CA 1.714 57.965 56.400 -0.248 0.000 0.809 93 E CB -0.553 29.023 29.700 -0.207 0.000 0.749 93 E HN 0.363 nan 8.360 nan 0.000 0.450 94 P HA -0.138 nan 4.420 nan 0.000 0.220 94 P C 1.236 178.438 177.300 -0.164 0.000 1.148 94 P CA 1.211 64.198 63.100 -0.188 0.000 0.803 94 P CB -0.079 31.481 31.700 -0.234 0.000 0.782 95 I N -0.978 119.494 120.570 -0.163 0.000 2.252 95 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 95 I C 2.751 178.874 176.117 0.009 0.000 1.102 95 I CA 1.394 62.656 61.300 -0.063 0.000 1.385 95 I CB -0.889 37.045 38.000 -0.110 0.000 1.064 95 I HN 0.019 nan 8.210 nan 0.000 0.414 96 H N 0.799 119.774 119.070 -0.159 0.000 2.387 96 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 96 H C 2.298 177.518 175.328 -0.179 0.000 1.090 96 H CA 1.203 57.142 56.048 -0.182 0.000 1.332 96 H CB 0.270 29.912 29.762 -0.200 0.000 1.386 96 H HN 0.131 nan 8.280 nan 0.000 0.516 97 K N 0.577 120.943 120.400 -0.057 0.000 2.097 97 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 97 K C 2.130 178.618 176.600 -0.187 0.000 1.049 97 K CA 1.650 57.857 56.287 -0.133 0.000 0.933 97 K CB 0.080 32.501 32.500 -0.132 0.000 0.717 97 K HN 0.351 nan 8.250 nan 0.000 0.442 98 E N -0.781 119.265 120.200 -0.257 0.000 2.107 98 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 98 E C -0.404 175.746 176.600 -0.750 0.000 0.982 98 E CA 0.721 56.803 56.400 -0.529 0.000 0.809 98 E CB 0.237 29.512 29.700 -0.707 0.000 0.756 98 E HN 0.169 nan 8.360 nan 0.000 0.459 99 F N 0.167 119.969 119.950 -0.248 0.000 2.531 99 F HA 0.317 4.844 4.527 -0.000 0.000 0.333 99 F C -2.009 173.447 175.800 -0.574 0.000 1.292 99 F CA -2.145 55.533 58.000 -0.536 0.000 1.184 99 F CB 1.544 40.057 39.000 -0.811 0.000 1.426 99 F HN -0.021 nan 8.300 nan 0.000 0.559 100 P HA -0.144 nan 4.420 nan 0.000 0.226 100 P C 1.618 178.916 177.300 -0.003 0.000 1.153 100 P CA 1.113 64.159 63.100 -0.089 0.000 0.777 100 P CB -0.118 31.542 31.700 -0.066 0.000 0.794 101 W N -0.548 120.813 121.300 0.102 0.000 2.519 101 W HA 0.120 4.780 4.660 -0.000 0.000 0.266 101 W C 0.648 177.237 176.519 0.116 0.000 1.253 101 W CA -0.412 56.982 57.345 0.081 0.000 1.274 101 W CB -1.282 28.205 29.460 0.045 0.000 1.114 101 W HN -0.122 nan 8.180 nan 0.000 0.596 102 I N 3.852 124.265 120.570 -0.263 0.000 2.575 102 I HA 0.005 4.175 4.170 -0.000 0.000 0.285 102 I C 1.173 177.317 176.117 0.045 0.000 1.085 102 I CA -0.019 61.197 61.300 -0.139 0.000 1.403 102 I CB 1.083 38.732 38.000 -0.585 0.000 1.409 102 I HN -0.104 nan 8.210 nan 0.000 0.557 103 S N 4.318 120.074 115.700 0.093 0.000 2.593 103 S HA 0.133 4.603 4.470 -0.000 0.000 0.269 103 S C 0.974 175.463 174.600 -0.186 0.000 1.334 103 S CA -0.397 57.809 58.200 0.010 0.000 1.015 103 S CB 1.613 64.805 63.200 -0.012 0.000 0.912 103 S HN 0.725 nan 8.310 nan 0.000 0.541 104 S N 2.186 117.759 115.700 -0.211 0.000 2.356 104 S HA 0.004 4.474 4.470 -0.000 0.000 0.223 104 S C 2.156 176.275 174.600 -0.802 0.000 1.032 104 S CA 1.259 59.112 58.200 -0.578 0.000 1.005 104 S CB -1.211 61.785 63.200 -0.341 0.000 0.867 104 S HN 0.961 nan 8.310 nan 0.000 0.449 105 G N 1.780 110.385 108.800 -0.324 0.000 2.440 105 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 105 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 105 G C 1.033 175.920 174.900 -0.023 0.000 1.154 105 G CA 1.144 46.181 45.100 -0.105 0.000 0.767 105 G HN 0.378 nan 8.290 nan 0.000 0.552 106 D N -0.063 120.338 120.400 0.001 0.000 2.117 106 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 106 D C 2.377 178.776 176.300 0.165 0.000 0.987 106 D CA 0.487 54.660 54.000 0.289 0.000 0.829 106 D CB -0.323 40.727 40.800 0.417 0.000 0.961 106 D HN 0.236 nan 8.370 nan 0.000 0.460 107 L N 0.089 121.196 121.223 -0.193 0.000 2.017 107 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 107 L C 1.971 178.774 176.870 -0.111 0.000 1.073 107 L CA 1.534 56.186 54.840 -0.313 0.000 0.745 107 L CB -0.676 40.994 42.059 -0.648 0.000 0.894 107 L HN -0.119 nan 8.230 nan 0.000 0.432 108 F N 0.008 119.951 119.950 -0.013 0.000 2.102 108 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 108 F C 2.938 178.762 175.800 0.041 0.000 1.105 108 F CA 1.214 59.220 58.000 0.011 0.000 1.239 108 F CB -1.867 37.158 39.000 0.042 0.000 0.991 108 F HN 0.342 nan 8.300 nan 0.000 0.474 109 S N 0.189 116.062 115.700 0.289 0.000 2.383 109 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 109 S C 1.980 176.697 174.600 0.195 0.000 1.026 109 S CA 0.928 59.300 58.200 0.286 0.000 0.981 109 S CB -0.988 62.448 63.200 0.393 0.000 0.818 109 S HN 0.262 nan 8.310 nan 0.000 0.472 110 L N 2.715 123.940 121.223 0.004 0.000 2.201 110 L HA 0.277 4.617 4.340 -0.000 0.000 0.212 110 L C 2.345 179.066 176.870 -0.247 0.000 1.105 110 L CA 1.549 56.111 54.840 -0.464 0.000 0.775 110 L CB -1.393 40.192 42.059 -0.790 0.000 0.913 110 L HN 0.395 nan 8.230 nan 0.000 0.440 111 G N -0.940 107.797 108.800 -0.104 0.000 2.422 111 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.218 111 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.218 111 G C 1.498 176.381 174.900 -0.027 0.000 1.146 111 G CA 0.581 45.633 45.100 -0.080 0.000 0.769 111 G HN 0.563 nan 8.290 nan 0.000 0.547 112 G N 0.297 109.156 108.800 0.098 0.000 2.402 112 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 112 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 112 G C 1.768 176.824 174.900 0.260 0.000 1.162 112 G CA 1.087 46.338 45.100 0.251 0.000 0.777 112 G HN 0.300 nan 8.290 nan 0.000 0.539 113 V N 1.155 121.216 119.914 0.245 0.000 2.295 113 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 113 V C 3.182 179.324 176.094 0.079 0.000 1.049 113 V CA 2.415 64.848 62.300 0.222 0.000 1.024 113 V CB -1.003 30.947 31.823 0.212 0.000 0.648 113 V HN 0.397 nan 8.190 nan 0.000 0.447 114 T N 0.596 115.098 114.554 -0.087 0.000 2.624 114 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 114 T C 2.028 176.586 174.700 -0.237 0.000 1.041 114 T CA 2.000 63.879 62.100 -0.370 0.000 1.159 114 T CB -0.553 67.908 68.868 -0.678 0.000 0.863 114 T HN 0.596 nan 8.240 nan 0.000 0.434 115 A N 0.808 123.535 122.820 -0.155 0.000 1.877 115 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 115 A C 2.635 180.157 177.584 -0.103 0.000 1.186 115 A CA 1.497 53.464 52.037 -0.116 0.000 0.620 115 A CB -1.056 17.890 19.000 -0.090 0.000 0.822 115 A HN 0.356 nan 8.150 nan 0.000 0.443 116 V N 0.064 119.892 119.914 -0.143 0.000 2.332 116 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 116 V C 2.661 178.596 176.094 -0.264 0.000 1.055 116 V CA 2.332 64.440 62.300 -0.319 0.000 1.038 116 V CB -0.872 30.627 31.823 -0.540 0.000 0.651 116 V HN 0.638 nan 8.190 nan 0.000 0.450 117 Q N -0.842 118.887 119.800 -0.118 0.000 2.123 117 Q HA -0.141 4.199 4.340 -0.000 0.000 0.199 117 Q C 2.262 178.273 176.000 0.019 0.000 0.966 117 Q CA 1.024 56.811 55.803 -0.027 0.000 0.845 117 Q CB -0.106 28.732 28.738 0.166 0.000 0.907 117 Q HN 0.599 nan 8.270 nan 0.000 0.439 118 E N 0.342 120.549 120.200 0.010 0.000 2.274 118 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 118 E C 1.378 177.990 176.600 0.020 0.000 0.996 118 E CA 0.693 57.105 56.400 0.021 0.000 0.840 118 E CB 0.055 29.740 29.700 -0.025 0.000 0.772 118 E HN 0.443 nan 8.360 nan 0.000 0.491 119 M N 0.058 119.659 119.600 0.002 0.000 2.581 119 M HA 0.023 4.503 4.480 -0.000 0.000 0.224 119 M C -0.221 176.120 176.300 0.069 0.000 1.171 119 M CA 0.368 55.693 55.300 0.042 0.000 0.993 119 M CB 0.003 32.638 32.600 0.059 0.000 1.685 119 M HN -0.049 nan 8.290 nan 0.000 0.479 120 Q N -1.329 118.496 119.800 0.042 0.000 2.493 120 Q HA -0.125 4.215 4.340 -0.000 0.000 0.260 120 Q C 0.480 176.517 176.000 0.062 0.000 0.873 120 Q CA 0.253 56.102 55.803 0.078 0.000 1.150 120 Q CB -2.260 26.551 28.738 0.122 0.000 1.393 120 Q HN 0.737 nan 8.270 nan 0.000 0.607 121 G N 1.140 109.840 108.800 -0.166 0.000 2.553 121 G HA2 0.500 4.460 3.960 -0.000 0.000 0.278 121 G HA3 0.500 4.460 3.960 -0.000 0.000 0.278 121 G C -2.094 172.418 174.900 -0.646 0.000 1.349 121 G CA -0.687 44.009 45.100 -0.674 0.000 1.037 121 G HN 0.048 nan 8.290 nan 0.000 0.508 122 P HA 0.184 nan 4.420 nan 0.000 0.272 122 P C -0.583 176.574 177.300 -0.238 0.000 1.240 122 P CA -0.441 62.402 63.100 -0.429 0.000 0.791 122 P CB 0.734 32.179 31.700 -0.426 0.000 0.978 123 K N 1.505 121.854 120.400 -0.084 0.000 2.401 123 K HA 0.294 4.614 4.320 -0.000 0.000 0.278 123 K C 0.193 176.788 176.600 -0.009 0.000 1.018 123 K CA 0.041 56.317 56.287 -0.019 0.000 0.981 123 K CB 0.006 32.511 32.500 0.008 0.000 0.933 123 K HN 0.472 nan 8.250 nan 0.000 0.477 124 I N 5.467 126.070 120.570 0.055 0.000 2.411 124 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 124 I C -2.216 173.984 176.117 0.139 0.000 1.012 124 I CA -2.441 58.919 61.300 0.100 0.000 1.119 124 I CB 1.907 40.018 38.000 0.185 0.000 1.261 124 I HN 0.208 nan 8.210 nan 0.000 0.448 125 P HA 0.008 nan 4.420 nan 0.000 0.269 125 P C -1.300 176.082 177.300 0.136 0.000 1.209 125 P CA 0.101 63.227 63.100 0.043 0.000 0.776 125 P CB 0.497 32.165 31.700 -0.052 0.000 0.876 126 W N 3.065 124.299 121.300 -0.111 0.000 3.256 126 W HA 0.478 5.138 4.660 0.000 0.000 0.324 126 W C -1.270 175.120 176.519 -0.214 0.000 1.196 126 W CA -0.591 56.716 57.345 -0.064 0.000 1.206 126 W CB 1.736 31.295 29.460 0.165 0.000 1.385 126 W HN 0.200 nan 8.180 nan 0.000 0.522 127 R N 4.078 123.911 120.500 -1.111 0.000 2.670 127 R HA 0.604 4.944 4.340 -0.000 0.000 0.289 127 R C -0.113 175.155 176.300 -1.720 0.000 0.965 127 R CA -0.746 54.607 56.100 -1.245 0.000 0.899 127 R CB 1.421 31.089 30.300 -1.053 0.000 1.173 127 R HN 0.668 nan 8.270 nan 0.000 0.456 128 C N -0.493 118.022 119.300 -1.309 0.000 2.396 128 C HA 0.887 5.347 4.460 -0.000 0.000 0.359 128 C C 1.358 176.164 174.990 -0.307 0.000 1.307 128 C CA 0.595 59.088 59.018 -0.876 0.000 2.392 128 C CB 0.479 27.809 27.740 -0.684 0.000 2.245 128 C HN 1.053 nan 8.230 nan 0.000 0.615 129 G N 0.567 109.311 108.800 -0.093 0.000 2.205 129 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.180 129 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.180 129 G C 0.019 174.877 174.900 -0.070 0.000 1.004 129 G CA -0.262 44.837 45.100 -0.000 0.000 0.670 129 G HN 0.968 nan 8.290 nan 0.000 0.496 130 R N 0.040 120.445 120.500 -0.158 0.000 2.623 130 R HA 0.446 4.786 4.340 -0.000 0.000 0.271 130 R C -0.138 175.840 176.300 -0.536 0.000 1.043 130 R CA 0.259 56.092 56.100 -0.445 0.000 1.083 130 R CB 1.108 31.247 30.300 -0.267 0.000 0.974 130 R HN 0.101 nan 8.270 nan 0.000 0.436 131 V N 3.146 122.432 119.914 -1.046 0.000 2.487 131 V HA 0.096 4.216 4.120 -0.000 0.000 0.298 131 V C -0.495 175.358 176.094 -0.402 0.000 1.028 131 V CA -1.054 60.938 62.300 -0.515 0.000 0.860 131 V CB 1.858 33.516 31.823 -0.276 0.000 0.991 131 V HN 0.678 nan 8.190 nan 0.000 0.427 132 D N 3.276 123.584 120.400 -0.153 0.000 2.488 132 D HA 0.311 4.951 4.640 -0.000 0.000 0.238 132 D C 0.585 176.911 176.300 0.044 0.000 1.138 132 D CA 0.530 54.510 54.000 -0.034 0.000 0.873 132 D CB 1.056 41.871 40.800 0.024 0.000 1.183 132 D HN 0.799 nan 8.370 nan 0.000 0.458 133 T N -0.872 113.758 114.554 0.127 0.000 2.942 133 T HA 0.702 5.052 4.350 -0.000 0.000 0.289 133 T C -2.651 172.203 174.700 0.257 0.000 1.044 133 T CA -2.084 60.123 62.100 0.178 0.000 1.023 133 T CB 1.796 70.777 68.868 0.189 0.000 1.123 133 T HN -0.048 nan 8.240 nan 0.000 0.512 134 P HA 0.284 nan 4.420 nan 0.000 0.274 134 P C 0.779 177.986 177.300 -0.155 0.000 1.260 134 P CA -0.494 62.651 63.100 0.075 0.000 0.793 134 P CB 0.488 32.196 31.700 0.012 0.000 1.048 135 E N 0.602 120.407 120.200 -0.660 0.000 2.160 135 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 135 E C 1.054 177.363 176.600 -0.486 0.000 0.991 135 E CA 1.462 57.094 56.400 -1.281 0.000 0.810 135 E CB -0.263 28.720 29.700 -1.195 0.000 0.742 135 E HN 0.472 nan 8.360 nan 0.000 0.466 136 D N -0.564 119.686 120.400 -0.250 0.000 2.371 136 D HA -0.121 4.519 4.640 -0.000 0.000 0.221 136 D C 1.529 177.806 176.300 -0.039 0.000 0.986 136 D CA 1.340 55.270 54.000 -0.116 0.000 0.899 136 D CB -0.464 40.292 40.800 -0.075 0.000 0.902 136 D HN 0.232 nan 8.370 nan 0.000 0.530 137 T N -3.918 110.633 114.554 -0.004 0.000 3.107 137 T HA 0.080 4.430 4.350 -0.000 0.000 0.249 137 T C 0.706 175.473 174.700 0.112 0.000 1.096 137 T CA -0.369 61.778 62.100 0.080 0.000 1.012 137 T CB -0.686 68.267 68.868 0.142 0.000 0.977 137 T HN -0.091 nan 8.240 nan 0.000 0.527 138 T N 5.784 120.390 114.554 0.086 0.000 2.853 138 T HA 0.271 4.621 4.350 -0.000 0.000 0.298 138 T C -2.319 172.442 174.700 0.103 0.000 0.978 138 T CA -0.784 61.400 62.100 0.141 0.000 1.152 138 T CB 0.763 69.712 68.868 0.135 0.000 0.914 138 T HN 0.320 nan 8.240 nan 0.000 0.539 139 P HA 0.210 nan 4.420 nan 0.000 0.275 139 P C -0.418 176.921 177.300 0.065 0.000 1.228 139 P CA -0.559 62.592 63.100 0.085 0.000 0.786 139 P CB 0.651 32.410 31.700 0.098 0.000 0.927 140 D N 1.597 122.022 120.400 0.043 0.000 2.419 140 D HA 0.038 4.678 4.640 -0.000 0.000 0.236 140 D C 0.626 176.948 176.300 0.035 0.000 1.165 140 D CA 0.500 54.519 54.000 0.033 0.000 0.882 140 D CB 0.101 40.914 40.800 0.020 0.000 1.201 140 D HN 0.284 nan 8.370 nan 0.000 0.443 141 N N 0.005 118.724 118.700 0.032 0.000 2.307 141 N HA 0.302 5.042 4.740 -0.000 0.000 0.230 141 N C 1.357 176.884 175.510 0.029 0.000 1.297 141 N CA 0.817 53.884 53.050 0.029 0.000 0.884 141 N CB 0.477 38.980 38.487 0.027 0.000 1.115 141 N HN 0.614 nan 8.380 nan 0.000 0.436 142 G N -0.295 108.523 108.800 0.030 0.000 2.179 142 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 142 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 142 G C 0.814 175.755 174.900 0.068 0.000 0.990 142 G CA 0.025 45.152 45.100 0.045 0.000 0.646 142 G HN 0.557 nan 8.290 nan 0.000 0.517 143 R N -0.557 119.975 120.500 0.054 0.000 2.300 143 R HA 0.393 4.733 4.340 -0.000 0.000 0.199 143 R C 1.000 177.401 176.300 0.168 0.000 0.920 143 R CA 0.108 56.260 56.100 0.086 0.000 1.046 143 R CB 0.206 30.528 30.300 0.037 0.000 0.984 143 R HN 0.399 nan 8.270 nan 0.000 0.493 144 L N 2.110 123.355 121.223 0.037 0.000 2.375 144 L HA 0.386 4.726 4.340 -0.000 0.000 0.268 144 L C -2.027 174.773 176.870 -0.117 0.000 1.058 144 L CA -2.340 52.436 54.840 -0.106 0.000 0.803 144 L CB 0.751 42.531 42.059 -0.465 0.000 1.212 144 L HN -0.144 nan 8.230 nan 0.000 0.451 145 P HA 0.169 nan 4.420 nan 0.000 0.282 145 P C -1.397 175.861 177.300 -0.069 0.000 1.249 145 P CA -0.563 62.234 63.100 -0.505 0.000 0.806 145 P CB 0.882 31.961 31.700 -1.035 0.000 0.984 146 D N 0.735 121.169 120.400 0.056 0.000 2.339 146 D HA 0.262 4.902 4.640 -0.000 0.000 0.245 146 D C 0.978 177.269 176.300 -0.014 0.000 1.115 146 D CA -0.219 53.775 54.000 -0.010 0.000 0.917 146 D CB 1.048 41.746 40.800 -0.170 0.000 1.192 146 D HN 0.355 nan 8.370 nan 0.000 0.428 147 A N 1.265 124.091 122.820 0.010 0.000 2.252 147 A HA -0.031 4.289 4.320 -0.000 0.000 0.213 147 A C 0.812 178.382 177.584 -0.022 0.000 1.188 147 A CA 0.015 52.032 52.037 -0.032 0.000 0.863 147 A CB 0.129 19.007 19.000 -0.203 0.000 0.893 147 A HN 0.509 nan 8.150 nan 0.000 0.495 148 D N 0.019 120.427 120.400 0.012 0.000 2.706 148 D HA 0.144 4.784 4.640 -0.000 0.000 0.236 148 D C 0.022 176.303 176.300 -0.032 0.000 1.231 148 D CA 0.046 54.076 54.000 0.050 0.000 0.828 148 D CB 0.157 41.009 40.800 0.087 0.000 1.015 148 D HN 0.049 nan 8.370 nan 0.000 0.484 149 K N 0.442 120.802 120.400 -0.066 0.000 2.349 149 K HA 0.341 4.661 4.320 -0.000 0.000 0.243 149 K C 0.014 176.674 176.600 0.099 0.000 1.058 149 K CA -0.589 55.647 56.287 -0.085 0.000 0.871 149 K CB 1.323 33.538 32.500 -0.475 0.000 1.337 149 K HN 0.143 nan 8.250 nan 0.000 0.469 150 D N -1.368 119.130 120.400 0.163 0.000 2.569 150 D HA 0.364 5.004 4.640 -0.000 0.000 0.266 150 D C 0.724 177.195 176.300 0.285 0.000 1.164 150 D CA -0.585 53.541 54.000 0.209 0.000 1.071 150 D CB 0.350 41.253 40.800 0.173 0.000 1.183 150 D HN 0.333 nan 8.370 nan 0.000 0.613 151 A N -0.336 122.643 122.820 0.266 0.000 1.930 151 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 151 A C 2.076 179.848 177.584 0.313 0.000 1.175 151 A CA 1.975 54.222 52.037 0.349 0.000 0.627 151 A CB -1.556 17.628 19.000 0.306 0.000 0.815 151 A HN 0.669 nan 8.150 nan 0.000 0.443 152 G N -1.217 107.716 108.800 0.222 0.000 2.469 152 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.219 152 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.219 152 G C 1.557 176.605 174.900 0.246 0.000 1.150 152 G CA 1.407 46.620 45.100 0.188 0.000 0.763 152 G HN 0.652 nan 8.290 nan 0.000 0.561 153 Y N 1.032 121.439 120.300 0.178 0.000 2.145 153 Y HA -0.100 4.450 4.550 -0.000 0.000 0.286 153 Y C 2.808 178.871 175.900 0.271 0.000 1.145 153 Y CA 1.746 59.961 58.100 0.193 0.000 1.148 153 Y CB -0.252 38.302 38.460 0.156 0.000 0.981 153 Y HN 0.038 nan 8.280 nan 0.000 0.507 154 V N 1.151 121.292 119.914 0.379 0.000 2.343 154 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 154 V C 2.538 178.902 176.094 0.450 0.000 1.051 154 V CA 2.266 64.806 62.300 0.400 0.000 1.036 154 V CB -0.774 31.317 31.823 0.447 0.000 0.654 154 V HN 0.376 nan 8.190 nan 0.000 0.451 155 R N -0.082 120.663 120.500 0.409 0.000 2.070 155 R HA -0.174 4.166 4.340 -0.000 0.000 0.233 155 R C 2.406 178.851 176.300 0.241 0.000 1.137 155 R CA 2.220 58.536 56.100 0.360 0.000 0.945 155 R CB -0.565 29.870 30.300 0.226 0.000 0.845 155 R HN 0.509 nan 8.270 nan 0.000 0.430 156 T N 0.715 115.356 114.554 0.144 0.000 2.746 156 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 156 T C 1.320 176.019 174.700 -0.001 0.000 1.039 156 T CA 1.568 63.704 62.100 0.060 0.000 1.142 156 T CB -0.380 68.506 68.868 0.031 0.000 0.866 156 T HN 0.303 nan 8.240 nan 0.000 0.444 157 F N 0.977 120.815 119.950 -0.187 0.000 2.102 157 F HA -0.038 4.489 4.527 0.000 0.000 0.298 157 F C 1.692 177.409 175.800 -0.140 0.000 1.105 157 F CA 1.189 59.011 58.000 -0.297 0.000 1.239 157 F CB -0.448 38.223 39.000 -0.547 0.000 0.991 157 F HN 0.083 nan 8.300 nan 0.000 0.474 158 F N 0.438 120.468 119.950 0.134 0.000 2.407 158 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 158 F C 2.436 178.253 175.800 0.029 0.000 1.097 158 F CA 0.874 58.952 58.000 0.129 0.000 1.422 158 F CB -0.660 38.487 39.000 0.245 0.000 1.067 158 F HN 0.028 nan 8.300 nan 0.000 0.539 159 Q N 0.132 120.026 119.800 0.157 0.000 2.226 159 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 159 Q C 2.326 178.335 176.000 0.016 0.000 0.975 159 Q CA 0.866 56.725 55.803 0.093 0.000 0.866 159 Q CB -0.376 28.405 28.738 0.072 0.000 0.915 159 Q HN 0.375 nan 8.270 nan 0.000 0.440 160 R N 0.062 120.503 120.500 -0.097 0.000 2.189 160 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 160 R C 1.386 177.615 176.300 -0.119 0.000 1.092 160 R CA 0.586 56.595 56.100 -0.151 0.000 0.989 160 R CB 0.092 30.204 30.300 -0.314 0.000 0.876 160 R HN 0.215 nan 8.270 nan 0.000 0.457 161 L N 0.444 121.702 121.223 0.058 0.000 2.653 161 L HA 0.107 4.447 4.340 -0.000 0.000 0.231 161 L C 0.169 177.310 176.870 0.451 0.000 1.153 161 L CA -0.241 54.831 54.840 0.387 0.000 0.933 161 L CB -0.127 42.173 42.059 0.402 0.000 1.175 161 L HN 0.204 nan 8.230 nan 0.000 0.473 162 N N 1.049 119.916 118.700 0.278 0.000 2.721 162 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 162 N C -0.434 175.195 175.510 0.198 0.000 1.072 162 N CA 0.762 53.946 53.050 0.224 0.000 0.710 162 N CB -0.335 38.329 38.487 0.296 0.000 0.993 162 N HN 0.114 nan 8.380 nan 0.000 0.547 163 M N 0.501 120.233 119.600 0.220 0.000 2.336 163 M HA 0.350 4.830 4.480 -0.000 0.000 0.342 163 M C 0.697 177.087 176.300 0.150 0.000 1.128 163 M CA -0.697 54.711 55.300 0.180 0.000 1.016 163 M CB 1.440 34.171 32.600 0.219 0.000 1.665 163 M HN 0.335 nan 8.290 nan 0.000 0.445 164 N N 1.007 119.769 118.700 0.102 0.000 2.604 164 N HA 0.289 5.029 4.740 -0.000 0.000 0.297 164 N C 0.080 175.663 175.510 0.120 0.000 1.266 164 N CA -0.402 52.711 53.050 0.106 0.000 0.961 164 N CB 0.324 38.860 38.487 0.081 0.000 1.166 164 N HN 0.342 nan 8.380 nan 0.000 0.601 165 D N -0.195 120.296 120.400 0.153 0.000 2.106 165 D HA -0.130 4.510 4.640 -0.000 0.000 0.191 165 D C 1.777 178.183 176.300 0.176 0.000 0.997 165 D CA 1.682 55.835 54.000 0.255 0.000 0.834 165 D CB -0.120 40.802 40.800 0.203 0.000 0.956 165 D HN 0.495 nan 8.370 nan 0.000 0.448 166 R N 0.476 121.047 120.500 0.117 0.000 2.091 166 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 166 R C 2.268 178.649 176.300 0.135 0.000 1.136 166 R CA 1.171 57.343 56.100 0.120 0.000 0.959 166 R CB -0.240 30.127 30.300 0.111 0.000 0.856 166 R HN 0.372 nan 8.270 nan 0.000 0.437 167 E N 0.114 120.355 120.200 0.068 0.000 2.110 167 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 167 E C 2.048 178.571 176.600 -0.129 0.000 0.988 167 E CA 1.282 57.684 56.400 0.002 0.000 0.804 167 E CB 0.014 29.710 29.700 -0.006 0.000 0.745 167 E HN 0.101 nan 8.360 nan 0.000 0.458 168 V N 0.731 120.515 119.914 -0.215 0.000 2.307 168 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 168 V C 2.282 178.174 176.094 -0.336 0.000 1.045 168 V CA 1.295 63.275 62.300 -0.533 0.000 1.024 168 V CB -0.251 31.298 31.823 -0.457 0.000 0.651 168 V HN 0.134 nan 8.190 nan 0.000 0.449 169 V N 0.243 120.083 119.914 -0.124 0.000 2.358 169 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 169 V C 2.703 179.021 176.094 0.372 0.000 1.047 169 V CA 1.810 64.153 62.300 0.073 0.000 1.035 169 V CB -1.141 30.743 31.823 0.103 0.000 0.658 169 V HN 0.540 nan 8.190 nan 0.000 0.452 170 A N 0.056 123.143 122.820 0.445 0.000 1.865 170 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 170 A C 2.235 180.100 177.584 0.469 0.000 1.191 170 A CA 2.097 54.432 52.037 0.496 0.000 0.623 170 A CB -0.669 18.522 19.000 0.318 0.000 0.826 170 A HN 0.489 nan 8.150 nan 0.000 0.444 171 L N -2.031 119.262 121.223 0.117 0.000 2.046 171 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 171 L C 2.727 179.547 176.870 -0.083 0.000 1.077 171 L CA 1.647 56.493 54.840 0.010 0.000 0.747 171 L CB -0.372 41.524 42.059 -0.271 0.000 0.896 171 L HN 0.395 nan 8.230 nan 0.000 0.432 172 M N -0.037 119.395 119.600 -0.279 0.000 2.446 172 M HA -0.082 4.398 4.480 -0.000 0.000 0.263 172 M C 1.836 177.520 176.300 -1.027 0.000 1.066 172 M CA 1.184 56.098 55.300 -0.644 0.000 1.087 172 M CB -0.537 31.762 32.600 -0.501 0.000 1.406 172 M HN 0.169 nan 8.290 nan 0.000 0.459 173 G N -1.233 107.239 108.800 -0.547 0.000 2.776 173 G HA2 0.051 4.011 3.960 -0.000 0.000 0.209 173 G HA3 0.051 4.011 3.960 -0.000 0.000 0.209 173 G C 1.416 175.953 174.900 -0.605 0.000 1.145 173 G CA 0.620 45.222 45.100 -0.830 0.000 0.791 173 G HN 0.581 nan 8.290 nan 0.000 0.530 174 A N 0.041 122.620 122.820 -0.401 0.000 2.172 174 A HA 0.026 4.346 4.320 -0.000 0.000 0.216 174 A C 1.705 179.108 177.584 -0.301 0.000 1.154 174 A CA 0.768 52.615 52.037 -0.316 0.000 0.701 174 A CB -0.623 18.352 19.000 -0.042 0.000 0.789 174 A HN 0.604 nan 8.150 nan 0.000 0.465 175 H N -0.908 117.822 119.070 -0.567 0.000 2.563 175 H HA 0.125 4.681 4.556 -0.000 0.000 0.272 175 H C 2.176 177.353 175.328 -0.252 0.000 1.005 175 H CA 0.074 55.860 56.048 -0.436 0.000 1.171 175 H CB 0.170 29.611 29.762 -0.534 0.000 1.351 175 H HN 0.596 nan 8.280 nan 0.000 0.602 176 A N 0.917 123.614 122.820 -0.206 0.000 2.070 176 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 176 A C 1.025 178.534 177.584 -0.125 0.000 1.159 176 A CA 0.598 52.548 52.037 -0.146 0.000 0.656 176 A CB -0.223 18.620 19.000 -0.262 0.000 0.800 176 A HN 0.230 nan 8.150 nan 0.000 0.453 177 L N -1.034 120.121 121.223 -0.114 0.000 2.350 177 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 177 L C 1.352 178.213 176.870 -0.015 0.000 1.099 177 L CA 0.229 55.036 54.840 -0.054 0.000 0.808 177 L CB 0.767 42.813 42.059 -0.021 0.000 1.149 177 L HN 0.600 nan 8.230 nan 0.000 0.442 178 G N 2.870 111.666 108.800 -0.006 0.000 2.528 178 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.262 178 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.262 178 G C -0.622 174.244 174.900 -0.057 0.000 1.200 178 G CA 0.394 45.495 45.100 0.002 0.000 0.951 178 G HN 0.982 nan 8.290 nan 0.000 0.566 179 K N -1.745 118.587 120.400 -0.115 0.000 2.642 179 K HA 0.628 4.948 4.320 -0.000 0.000 0.290 179 K C -0.368 176.008 176.600 -0.372 0.000 1.006 179 K CA -0.200 55.941 56.287 -0.243 0.000 0.869 179 K CB 0.930 33.256 32.500 -0.290 0.000 1.499 179 K HN 1.380 nan 8.250 nan 0.000 0.403 180 T N -0.507 113.878 114.554 -0.282 0.000 2.910 180 T HA 0.359 4.709 4.350 -0.000 0.000 0.293 180 T C -0.617 173.874 174.700 -0.348 0.000 1.015 180 T CA -0.272 61.707 62.100 -0.203 0.000 1.094 180 T CB 0.202 69.064 68.868 -0.010 0.000 0.968 180 T HN 0.607 nan 8.240 nan 0.000 0.521 181 H N 1.647 120.743 119.070 0.044 0.000 2.609 181 H HA 0.416 4.972 4.556 -0.000 0.000 0.344 181 H C 0.614 175.959 175.328 0.029 0.000 1.040 181 H CA -0.924 55.136 56.048 0.020 0.000 1.216 181 H CB 1.572 31.332 29.762 -0.004 0.000 1.529 181 H HN 0.447 nan 8.280 nan 0.000 0.519 182 L N 3.068 124.356 121.223 0.108 0.000 2.043 182 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 182 L C 2.326 179.220 176.870 0.039 0.000 1.075 182 L CA 1.763 56.630 54.840 0.046 0.000 0.752 182 L CB -0.271 41.795 42.059 0.012 0.000 0.891 182 L HN 0.677 nan 8.230 nan 0.000 0.432 183 K N -1.649 118.780 120.400 0.049 0.000 2.209 183 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 183 K C 1.515 178.133 176.600 0.030 0.000 1.048 183 K CA 1.531 57.833 56.287 0.025 0.000 0.940 183 K CB -0.516 31.991 32.500 0.012 0.000 0.729 183 K HN 0.362 nan 8.250 nan 0.000 0.451 184 N N 1.138 119.875 118.700 0.063 0.000 2.251 184 N HA -0.073 4.667 4.740 -0.000 0.000 0.181 184 N C 1.450 177.011 175.510 0.086 0.000 1.019 184 N CA 1.856 54.945 53.050 0.064 0.000 0.862 184 N CB 0.277 38.817 38.487 0.088 0.000 0.992 184 N HN 0.528 nan 8.380 nan 0.000 0.429 185 S N -3.079 112.689 115.700 0.113 0.000 2.733 185 S HA 0.362 4.832 4.470 -0.000 0.000 0.270 185 S C 1.112 175.766 174.600 0.089 0.000 1.062 185 S CA 0.343 58.638 58.200 0.159 0.000 1.256 185 S CB 0.814 64.179 63.200 0.274 0.000 1.187 185 S HN 0.327 nan 8.310 nan 0.000 0.666 186 G N 0.651 109.433 108.800 -0.029 0.000 2.143 186 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 186 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 186 G C -0.324 174.258 174.900 -0.530 0.000 0.991 186 G CA 0.452 45.407 45.100 -0.243 0.000 0.689 186 G HN 0.588 nan 8.290 nan 0.000 0.522 187 Y N -0.830 119.478 120.300 0.013 0.000 2.536 187 Y HA 0.721 5.271 4.550 -0.000 0.000 0.347 187 Y C 0.109 176.005 175.900 -0.008 0.000 1.000 187 Y CA -1.283 56.817 58.100 0.000 0.000 1.051 187 Y CB 2.220 40.679 38.460 -0.003 0.000 1.259 187 Y HN 0.122 nan 8.280 nan 0.000 0.468 188 E N 0.846 121.126 120.200 0.134 0.000 2.275 188 E HA 0.706 5.056 4.350 -0.000 0.000 0.270 188 E C -0.541 176.090 176.600 0.052 0.000 0.882 188 E CA -0.243 56.190 56.400 0.056 0.000 0.758 188 E CB 1.816 31.535 29.700 0.031 0.000 1.195 188 E HN 0.904 nan 8.360 nan 0.000 0.419 189 G N 3.716 112.514 108.800 -0.002 0.000 2.406 189 G HA2 0.051 4.011 3.960 -0.000 0.000 0.680 189 G HA3 0.051 4.011 3.960 -0.000 0.000 0.680 189 G C -2.994 171.906 174.900 -0.000 0.000 1.338 189 G CA -0.517 44.596 45.100 0.021 0.000 0.941 189 G HN 0.497 nan 8.290 nan 0.000 0.633 190 P HA 0.427 nan 4.420 nan 0.000 0.281 190 P C 0.880 178.212 177.300 0.053 0.000 1.264 190 P CA 0.432 63.536 63.100 0.006 0.000 0.824 190 P CB 1.395 33.101 31.700 0.011 0.000 1.092 191 G N -0.917 107.877 108.800 -0.011 0.000 3.042 191 G HA2 0.453 4.413 3.960 -0.000 0.000 0.212 191 G HA3 0.453 4.413 3.960 -0.000 0.000 0.212 191 G C 0.524 175.282 174.900 -0.236 0.000 1.166 191 G CA 0.234 45.341 45.100 0.012 0.000 0.767 191 G HN 0.876 nan 8.290 nan 0.000 0.546 192 G N -2.454 106.018 108.800 -0.548 0.000 2.322 192 G HA2 0.523 4.483 3.960 -0.000 0.000 0.295 192 G HA3 0.523 4.483 3.960 -0.000 0.000 0.295 192 G C 0.347 174.854 174.900 -0.656 0.000 1.369 192 G CA 0.057 44.542 45.100 -1.024 0.000 0.821 192 G HN 0.524 nan 8.290 nan 0.000 0.536 193 A N -0.677 121.877 122.820 -0.443 0.000 1.903 193 A HA 0.606 4.926 4.320 -0.000 0.000 0.213 193 A C 1.842 179.396 177.584 -0.050 0.000 1.185 193 A CA 2.052 54.045 52.037 -0.074 0.000 0.628 193 A CB -0.356 18.680 19.000 0.059 0.000 0.830 193 A HN 2.083 nan 8.150 nan 0.000 0.446 194 A N 1.532 124.309 122.820 -0.072 0.000 3.126 194 A HA 0.370 4.690 4.320 -0.000 0.000 0.268 194 A C 0.488 178.047 177.584 -0.042 0.000 1.605 194 A CA -0.117 51.901 52.037 -0.032 0.000 1.305 194 A CB -0.799 18.192 19.000 -0.014 0.000 1.160 194 A HN 0.543 nan 8.150 nan 0.000 0.609 195 N N 0.430 119.109 118.700 -0.034 0.000 2.268 195 N HA -0.046 4.694 4.740 -0.000 0.000 0.204 195 N C -0.029 175.479 175.510 -0.005 0.000 1.124 195 N CA 0.277 53.304 53.050 -0.038 0.000 0.838 195 N CB -0.061 38.398 38.487 -0.047 0.000 0.994 195 N HN 0.516 nan 8.380 nan 0.000 0.489 196 N N -0.926 117.784 118.700 0.017 0.000 2.305 196 N HA 0.124 4.864 4.740 -0.000 0.000 0.248 196 N C -1.330 174.213 175.510 0.054 0.000 1.290 196 N CA -0.522 52.551 53.050 0.040 0.000 0.873 196 N CB 0.361 38.882 38.487 0.055 0.000 1.261 196 N HN -0.082 nan 8.380 nan 0.000 0.504 197 V N 1.149 121.093 119.914 0.050 0.000 2.540 197 V HA 0.423 4.543 4.120 -0.000 0.000 0.302 197 V C -0.916 175.238 176.094 0.100 0.000 1.035 197 V CA -0.971 61.380 62.300 0.086 0.000 0.873 197 V CB 1.586 33.455 31.823 0.077 0.000 0.992 197 V HN 0.178 nan 8.190 nan 0.000 0.428 198 F N 5.304 125.250 119.950 -0.006 0.000 2.466 198 F HA 0.524 5.051 4.527 -0.000 0.000 0.363 198 F C 0.758 176.672 175.800 0.189 0.000 1.109 198 F CA 0.450 58.430 58.000 -0.034 0.000 1.161 198 F CB 0.519 39.371 39.000 -0.246 0.000 1.117 198 F HN 0.717 nan 8.300 nan 0.000 0.539 199 T N 1.341 115.903 114.554 0.013 0.000 2.778 199 T HA 0.234 4.584 4.350 -0.000 0.000 0.293 199 T C 0.263 175.066 174.700 0.172 0.000 1.144 199 T CA -0.920 61.324 62.100 0.239 0.000 1.010 199 T CB 1.259 70.192 68.868 0.108 0.000 1.325 199 T HN 0.455 nan 8.240 nan 0.000 0.515 200 N N -0.184 118.634 118.700 0.196 0.000 2.413 200 N HA -0.011 4.729 4.740 -0.000 0.000 0.207 200 N C 0.885 176.402 175.510 0.012 0.000 1.206 200 N CA 0.124 53.197 53.050 0.040 0.000 0.832 200 N CB -0.230 38.317 38.487 0.099 0.000 1.037 200 N HN 0.863 nan 8.380 nan 0.000 0.467 201 E N 0.068 120.240 120.200 -0.046 0.000 2.118 201 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 201 E C 1.131 177.683 176.600 -0.078 0.000 0.992 201 E CA 0.791 57.157 56.400 -0.057 0.000 0.804 201 E CB -0.221 29.427 29.700 -0.086 0.000 0.741 201 E HN 0.415 nan 8.360 nan 0.000 0.458 202 F N 0.304 120.030 119.950 -0.373 0.000 2.120 202 F HA -0.288 4.239 4.527 -0.000 0.000 0.300 202 F C 1.526 177.082 175.800 -0.405 0.000 1.095 202 F CA 1.797 59.520 58.000 -0.461 0.000 1.249 202 F CB -0.348 38.202 39.000 -0.750 0.000 0.995 202 F HN 0.102 nan 8.300 nan 0.000 0.480 203 Y N -0.150 120.089 120.300 -0.100 0.000 2.220 203 Y HA -0.091 4.459 4.550 -0.000 0.000 0.291 203 Y C 2.342 178.164 175.900 -0.131 0.000 1.129 203 Y CA 1.172 59.172 58.100 -0.166 0.000 1.161 203 Y CB -1.000 37.413 38.460 -0.078 0.000 0.997 203 Y HN 0.034 nan 8.280 nan 0.000 0.522 204 L N -0.085 121.177 121.223 0.064 0.000 2.017 204 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 204 L C 2.018 178.914 176.870 0.043 0.000 1.073 204 L CA 1.327 56.194 54.840 0.045 0.000 0.745 204 L CB -0.523 41.559 42.059 0.039 0.000 0.894 204 L HN 0.231 nan 8.230 nan 0.000 0.432 205 N N -0.342 118.379 118.700 0.034 0.000 2.120 205 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 205 N C 1.788 177.492 175.510 0.324 0.000 1.024 205 N CA 0.988 54.138 53.050 0.167 0.000 0.852 205 N CB -0.305 38.293 38.487 0.185 0.000 1.003 205 N HN 0.127 nan 8.380 nan 0.000 0.424 206 L N 0.735 121.978 121.223 0.034 0.000 2.042 206 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 206 L C 2.055 179.000 176.870 0.126 0.000 1.076 206 L CA 1.235 56.046 54.840 -0.048 0.000 0.749 206 L CB -1.032 40.749 42.059 -0.464 0.000 0.893 206 L HN 0.216 nan 8.230 nan 0.000 0.432 207 L N -1.262 119.994 121.223 0.056 0.000 2.131 207 L HA -0.128 4.212 4.340 -0.000 0.000 0.206 207 L C 1.745 178.659 176.870 0.073 0.000 1.087 207 L CA 1.061 55.925 54.840 0.040 0.000 0.767 207 L CB -0.279 41.786 42.059 0.010 0.000 0.917 207 L HN 0.357 nan 8.230 nan 0.000 0.441 208 N N -1.645 117.101 118.700 0.077 0.000 2.368 208 N HA 0.016 4.756 4.740 -0.000 0.000 0.178 208 N C 0.171 175.652 175.510 -0.049 0.000 1.076 208 N CA -0.180 52.881 53.050 0.019 0.000 0.889 208 N CB 0.666 39.162 38.487 0.015 0.000 1.040 208 N HN 0.140 nan 8.380 nan 0.000 0.463 209 E N 1.159 121.294 120.200 -0.109 0.000 2.349 209 E HA 0.037 4.387 4.350 -0.000 0.000 0.265 209 E C -0.882 175.402 176.600 -0.526 0.000 1.064 209 E CA -0.021 56.107 56.400 -0.453 0.000 0.886 209 E CB 0.904 30.040 29.700 -0.941 0.000 1.036 209 E HN 0.037 nan 8.360 nan 0.000 0.413 210 D N 2.032 122.140 120.400 -0.485 0.000 2.441 210 D HA 0.114 4.754 4.640 -0.000 0.000 0.221 210 D C -1.050 175.081 176.300 -0.282 0.000 1.156 210 D CA -0.355 53.486 54.000 -0.266 0.000 0.896 210 D CB -0.111 40.593 40.800 -0.159 0.000 1.028 210 D HN 0.176 nan 8.370 nan 0.000 0.509 211 W N 3.341 124.738 121.300 0.161 0.000 2.315 211 W HA 0.348 5.008 4.660 0.000 0.000 0.316 211 W C 0.735 177.447 176.519 0.322 0.000 1.211 211 W CA -0.998 56.509 57.345 0.270 0.000 1.201 211 W CB 0.968 30.656 29.460 0.380 0.000 1.184 211 W HN 0.130 nan 8.180 nan 0.000 0.544 212 K N 3.663 124.352 120.400 0.481 0.000 2.426 212 K HA 0.425 4.745 4.320 -0.000 0.000 0.254 212 K C -1.257 175.334 176.600 -0.014 0.000 0.936 212 K CA -1.039 55.383 56.287 0.224 0.000 0.801 212 K CB 1.147 33.699 32.500 0.087 0.000 1.139 212 K HN 0.462 nan 8.250 nan 0.000 0.424 213 L N 4.308 125.233 121.223 -0.496 0.000 2.477 213 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 213 L C -0.872 175.720 176.870 -0.463 0.000 1.157 213 L CA 1.139 55.386 54.840 -0.989 0.000 0.889 213 L CB 0.110 41.311 42.059 -1.430 0.000 1.158 213 L HN 0.711 nan 8.230 nan 0.000 0.473 214 E N 4.188 124.171 120.200 -0.362 0.000 2.369 214 E HA 0.390 4.740 4.350 -0.000 0.000 0.270 214 E C -1.102 175.394 176.600 -0.173 0.000 0.909 214 E CA -1.156 55.123 56.400 -0.202 0.000 0.775 214 E CB 1.962 31.596 29.700 -0.109 0.000 1.270 214 E HN 0.412 nan 8.360 nan 0.000 0.445 215 K N 1.851 122.176 120.400 -0.124 0.000 2.201 215 K HA 0.169 4.489 4.320 -0.000 0.000 0.278 215 K C -0.090 176.465 176.600 -0.075 0.000 1.027 215 K CA -0.452 55.776 56.287 -0.099 0.000 0.909 215 K CB 0.578 33.025 32.500 -0.089 0.000 1.062 215 K HN 0.429 nan 8.250 nan 0.000 0.465 216 N N 0.912 119.567 118.700 -0.076 0.000 2.476 216 N HA 0.067 4.807 4.740 -0.000 0.000 0.287 216 N C 0.093 175.561 175.510 -0.070 0.000 1.262 216 N CA -0.363 52.650 53.050 -0.062 0.000 0.980 216 N CB 0.373 38.824 38.487 -0.060 0.000 1.163 216 N HN 0.314 nan 8.380 nan 0.000 0.592 217 D N -1.171 119.194 120.400 -0.058 0.000 2.309 217 D HA -0.027 4.613 4.640 -0.000 0.000 0.212 217 D C 0.664 176.925 176.300 -0.066 0.000 0.968 217 D CA 1.052 55.020 54.000 -0.053 0.000 0.882 217 D CB -0.344 40.434 40.800 -0.037 0.000 0.918 217 D HN 0.680 nan 8.370 nan 0.000 0.503 218 A N 0.097 122.859 122.820 -0.097 0.000 2.415 218 A HA 0.155 4.475 4.320 -0.000 0.000 0.248 218 A C 0.407 177.917 177.584 -0.122 0.000 1.299 218 A CA -0.268 51.702 52.037 -0.112 0.000 0.899 218 A CB -0.806 18.103 19.000 -0.151 0.000 0.997 218 A HN 0.226 nan 8.150 nan 0.000 0.506 219 N N -0.531 118.107 118.700 -0.104 0.000 2.714 219 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 219 N C -0.659 174.783 175.510 -0.113 0.000 1.117 219 N CA 1.001 53.995 53.050 -0.094 0.000 0.719 219 N CB -1.582 36.861 38.487 -0.072 0.000 1.081 219 N HN 0.800 nan 8.380 nan 0.000 0.557 220 N N 0.581 119.182 118.700 -0.164 0.000 2.405 220 N HA 0.250 4.990 4.740 -0.000 0.000 0.299 220 N C -0.770 174.684 175.510 -0.094 0.000 1.075 220 N CA -0.689 52.258 53.050 -0.173 0.000 0.884 220 N CB 1.188 39.418 38.487 -0.429 0.000 1.194 220 N HN 0.140 nan 8.380 nan 0.000 0.491 221 E N 1.644 121.823 120.200 -0.035 0.000 2.344 221 E HA 0.018 4.368 4.350 -0.000 0.000 0.270 221 E C -0.448 176.176 176.600 0.040 0.000 1.021 221 E CA 0.130 56.490 56.400 -0.066 0.000 0.887 221 E CB 0.625 30.253 29.700 -0.120 0.000 0.997 221 E HN 0.500 nan 8.360 nan 0.000 0.429 222 Q N 1.888 121.651 119.800 -0.062 0.000 2.462 222 Q HA 0.402 4.742 4.340 -0.000 0.000 0.285 222 Q C -1.529 174.369 176.000 -0.171 0.000 1.035 222 Q CA -1.034 54.776 55.803 0.012 0.000 0.799 222 Q CB 0.989 29.850 28.738 0.206 0.000 1.452 222 Q HN 0.392 nan 8.270 nan 0.000 0.404 223 W N 1.330 122.606 121.300 -0.040 0.000 2.361 223 W HA 0.473 5.133 4.660 -0.000 0.000 0.309 223 W C -0.796 175.886 176.519 0.271 0.000 1.122 223 W CA 0.184 57.520 57.345 -0.014 0.000 1.208 223 W CB 1.399 30.674 29.460 -0.309 0.000 1.246 223 W HN 0.474 nan 8.180 nan 0.000 0.490 224 D N 1.515 122.239 120.400 0.540 0.000 2.646 224 D HA 0.355 4.995 4.640 -0.000 0.000 0.245 224 D C -0.421 176.073 176.300 0.324 0.000 1.099 224 D CA -0.403 53.846 54.000 0.415 0.000 0.849 224 D CB 1.973 42.876 40.800 0.172 0.000 1.448 224 D HN 0.235 nan 8.370 nan 0.000 0.489 225 S N 0.536 116.281 115.700 0.073 0.000 2.681 225 S HA 0.392 4.862 4.470 -0.000 0.000 0.299 225 S C 0.923 175.370 174.600 -0.255 0.000 1.113 225 S CA -0.733 57.267 58.200 -0.334 0.000 1.013 225 S CB 2.330 64.994 63.200 -0.894 0.000 1.076 225 S HN 0.267 nan 8.310 nan 0.000 0.534 226 K N 0.757 120.989 120.400 -0.281 0.000 2.209 226 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 226 K C 1.720 178.152 176.600 -0.280 0.000 1.048 226 K CA 1.326 57.482 56.287 -0.219 0.000 0.940 226 K CB -0.322 32.067 32.500 -0.185 0.000 0.729 226 K HN 0.585 nan 8.250 nan 0.000 0.451 227 S N -0.210 115.218 115.700 -0.455 0.000 2.555 227 S HA 0.019 4.489 4.470 -0.000 0.000 0.230 227 S C 1.189 175.414 174.600 -0.625 0.000 0.978 227 S CA 0.769 58.589 58.200 -0.634 0.000 0.934 227 S CB 0.272 62.818 63.200 -1.091 0.000 0.766 227 S HN 0.593 nan 8.310 nan 0.000 0.533 228 G N 0.566 109.133 108.800 -0.389 0.000 2.130 228 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 228 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 228 G C -0.305 174.633 174.900 0.065 0.000 0.999 228 G CA -0.304 44.715 45.100 -0.135 0.000 0.686 228 G HN 0.403 nan 8.290 nan 0.000 0.515 229 Y N -0.566 119.764 120.300 0.049 0.000 2.488 229 Y HA 0.856 5.405 4.550 -0.000 0.000 0.325 229 Y C 0.516 176.627 175.900 0.352 0.000 1.204 229 Y CA -1.630 56.568 58.100 0.163 0.000 1.229 229 Y CB 1.225 39.792 38.460 0.178 0.000 1.274 229 Y HN 0.411 nan 8.280 nan 0.000 0.493 230 M N 1.086 121.008 119.600 0.537 0.000 2.619 230 M HA 0.813 5.293 4.480 -0.000 0.000 0.297 230 M C -1.608 174.818 176.300 0.209 0.000 1.229 230 M CA -0.827 54.726 55.300 0.422 0.000 0.860 230 M CB 2.395 35.135 32.600 0.232 0.000 1.741 230 M HN 0.321 nan 8.290 nan 0.000 0.462 231 M N 2.633 122.242 119.600 0.015 0.000 2.464 231 M HA 0.551 5.031 4.480 -0.000 0.000 0.308 231 M C -1.159 175.145 176.300 0.007 0.000 1.127 231 M CA -0.509 54.713 55.300 -0.129 0.000 0.913 231 M CB 2.065 34.376 32.600 -0.481 0.000 1.689 231 M HN 0.892 nan 8.290 nan 0.000 0.445 232 L N 3.337 124.522 121.223 -0.064 0.000 2.473 232 L HA 0.112 4.452 4.340 -0.000 0.000 0.268 232 L C -1.255 175.656 176.870 0.068 0.000 1.215 232 L CA -1.258 53.502 54.840 -0.133 0.000 0.823 232 L CB 0.035 41.926 42.059 -0.281 0.000 1.099 232 L HN 0.459 nan 8.230 nan 0.000 0.483 233 P HA -0.202 nan 4.420 nan 0.000 0.216 233 P C 1.474 178.882 177.300 0.180 0.000 1.154 233 P CA 1.787 65.025 63.100 0.230 0.000 0.865 233 P CB -0.061 31.745 31.700 0.176 0.000 0.789 234 T N -3.684 110.942 114.554 0.120 0.000 2.788 234 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 234 T C 1.448 176.242 174.700 0.157 0.000 1.044 234 T CA 1.390 63.586 62.100 0.160 0.000 1.139 234 T CB -1.081 67.894 68.868 0.179 0.000 0.867 234 T HN 0.038 nan 8.240 nan 0.000 0.454 235 D N 0.462 120.953 120.400 0.152 0.000 2.097 235 D HA -0.078 4.562 4.640 -0.000 0.000 0.195 235 D C 1.704 177.985 176.300 -0.032 0.000 0.989 235 D CA 1.186 55.295 54.000 0.182 0.000 0.827 235 D CB -0.569 40.343 40.800 0.185 0.000 0.966 235 D HN 0.492 nan 8.370 nan 0.000 0.456 236 Y N 1.646 121.802 120.300 -0.239 0.000 2.421 236 Y HA -0.190 4.360 4.550 -0.000 0.000 0.292 236 Y C 2.407 178.132 175.900 -0.292 0.000 1.136 236 Y CA 1.344 59.150 58.100 -0.490 0.000 1.255 236 Y CB -0.103 37.860 38.460 -0.829 0.000 0.991 236 Y HN -0.042 nan 8.280 nan 0.000 0.552 237 S N -0.228 115.473 115.700 0.002 0.000 2.399 237 S HA -0.214 4.256 4.470 -0.000 0.000 0.231 237 S C 1.833 176.462 174.600 0.049 0.000 1.022 237 S CA 1.493 59.735 58.200 0.070 0.000 0.983 237 S CB -1.005 62.307 63.200 0.186 0.000 0.803 237 S HN 0.553 nan 8.310 nan 0.000 0.480 238 L N 1.216 122.432 121.223 -0.012 0.000 2.362 238 L HA 0.083 4.423 4.340 -0.000 0.000 0.219 238 L C 2.358 179.199 176.870 -0.047 0.000 1.134 238 L CA 1.193 56.047 54.840 0.024 0.000 0.807 238 L CB -0.789 41.248 42.059 -0.038 0.000 0.927 238 L HN 0.552 nan 8.230 nan 0.000 0.447 239 I N -4.658 115.754 120.570 -0.263 0.000 3.968 239 I HA 0.003 4.173 4.170 -0.000 0.000 0.328 239 I C 1.945 177.906 176.117 -0.260 0.000 1.290 239 I CA 0.273 61.383 61.300 -0.316 0.000 1.163 239 I CB -0.014 37.689 38.000 -0.495 0.000 1.024 239 I HN 0.164 nan 8.210 nan 0.000 0.413 240 Q N 1.249 120.931 119.800 -0.196 0.000 2.165 240 Q HA 0.050 4.390 4.340 -0.000 0.000 0.197 240 Q C 0.628 176.615 176.000 -0.021 0.000 0.952 240 Q CA 0.557 56.309 55.803 -0.085 0.000 0.848 240 Q CB 0.142 28.873 28.738 -0.012 0.000 0.931 240 Q HN 0.514 nan 8.270 nan 0.000 0.470 241 D N 0.959 121.372 120.400 0.020 0.000 2.383 241 D HA 0.012 4.652 4.640 -0.000 0.000 0.252 241 D C -1.902 174.377 176.300 -0.036 0.000 1.166 241 D CA -1.806 52.186 54.000 -0.014 0.000 0.879 241 D CB 1.517 42.287 40.800 -0.050 0.000 1.164 241 D HN -0.112 nan 8.370 nan 0.000 0.462 242 P HA -0.145 nan 4.420 nan 0.000 0.215 242 P C 1.068 178.337 177.300 -0.053 0.000 1.153 242 P CA 1.400 64.471 63.100 -0.049 0.000 0.853 242 P CB 0.317 31.989 31.700 -0.048 0.000 0.788 243 K N -1.674 118.668 120.400 -0.097 0.000 2.025 243 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 243 K C 2.240 178.841 176.600 0.002 0.000 1.049 243 K CA 1.375 57.606 56.287 -0.092 0.000 0.933 243 K CB -0.644 31.752 32.500 -0.174 0.000 0.714 243 K HN 0.138 nan 8.250 nan 0.000 0.438 244 Y N 1.034 121.318 120.300 -0.027 0.000 2.181 244 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 244 Y C 2.177 178.044 175.900 -0.056 0.000 1.146 244 Y CA 0.408 58.492 58.100 -0.027 0.000 1.164 244 Y CB -0.798 37.663 38.460 0.001 0.000 0.982 244 Y HN 0.023 nan 8.280 nan 0.000 0.515 245 L N -0.561 120.711 121.223 0.082 0.000 2.083 245 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 245 L C 2.214 179.062 176.870 -0.037 0.000 1.083 245 L CA 1.699 56.536 54.840 -0.006 0.000 0.752 245 L CB -0.963 41.072 42.059 -0.040 0.000 0.899 245 L HN -0.001 nan 8.230 nan 0.000 0.433 246 S N -0.093 115.584 115.700 -0.038 0.000 2.359 246 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 246 S C 1.917 176.438 174.600 -0.132 0.000 1.035 246 S CA 2.034 60.191 58.200 -0.071 0.000 1.018 246 S CB -0.481 62.682 63.200 -0.061 0.000 0.876 246 S HN 0.538 nan 8.310 nan 0.000 0.448 247 I N 0.847 121.329 120.570 -0.145 0.000 2.286 247 I HA -0.093 4.077 4.170 -0.000 0.000 0.245 247 I C 2.157 178.006 176.117 -0.447 0.000 1.104 247 I CA 0.573 61.667 61.300 -0.342 0.000 1.397 247 I CB -0.484 37.360 38.000 -0.260 0.000 1.072 247 I HN 0.104 nan 8.210 nan 0.000 0.417 248 V N 1.214 121.020 119.914 -0.181 0.000 2.282 248 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 248 V C 2.472 178.487 176.094 -0.132 0.000 1.057 248 V CA 2.009 64.266 62.300 -0.071 0.000 1.032 248 V CB -0.735 31.129 31.823 0.067 0.000 0.645 248 V HN 0.404 nan 8.190 nan 0.000 0.447 249 K N -0.409 119.919 120.400 -0.119 0.000 2.097 249 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 249 K C 2.244 178.774 176.600 -0.117 0.000 1.049 249 K CA 1.639 57.872 56.287 -0.089 0.000 0.933 249 K CB -0.189 32.269 32.500 -0.071 0.000 0.717 249 K HN 0.583 nan 8.250 nan 0.000 0.442 250 E N 0.074 120.154 120.200 -0.200 0.000 2.058 250 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 250 E C 1.592 178.129 176.600 -0.105 0.000 0.997 250 E CA 1.282 57.568 56.400 -0.191 0.000 0.801 250 E CB 0.019 29.535 29.700 -0.306 0.000 0.746 250 E HN 0.290 nan 8.360 nan 0.000 0.450 251 Y N -0.095 120.033 120.300 -0.286 0.000 2.314 251 Y HA 0.061 4.611 4.550 -0.000 0.000 0.293 251 Y C 2.233 177.952 175.900 -0.302 0.000 1.129 251 Y CA 0.590 58.428 58.100 -0.437 0.000 1.201 251 Y CB -0.949 36.808 38.460 -1.171 0.000 0.999 251 Y HN 0.157 nan 8.280 nan 0.000 0.541 252 A N 0.228 123.018 122.820 -0.050 0.000 1.933 252 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 252 A C 2.123 179.720 177.584 0.022 0.000 1.175 252 A CA 1.967 54.028 52.037 0.039 0.000 0.628 252 A CB -0.791 18.235 19.000 0.044 0.000 0.814 252 A HN 0.470 nan 8.150 nan 0.000 0.444 253 N N -0.766 117.937 118.700 0.005 0.000 2.416 253 N HA -0.050 4.690 4.740 -0.000 0.000 0.177 253 N C -0.627 174.894 175.510 0.017 0.000 1.036 253 N CA 1.008 54.061 53.050 0.006 0.000 0.901 253 N CB 0.190 38.673 38.487 -0.007 0.000 0.976 253 N HN 0.258 nan 8.380 nan 0.000 0.444 254 D N -0.321 120.104 120.400 0.042 0.000 2.323 254 D HA 0.077 4.717 4.640 -0.000 0.000 0.242 254 D C 0.074 176.417 176.300 0.073 0.000 1.347 254 D CA -0.265 53.765 54.000 0.049 0.000 0.988 254 D CB 0.771 41.611 40.800 0.067 0.000 1.314 254 D HN 0.127 nan 8.370 nan 0.000 0.564 255 Q N 1.991 121.792 119.800 0.002 0.000 2.119 255 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 255 Q C 0.492 176.383 176.000 -0.183 0.000 0.972 255 Q CA 1.350 57.120 55.803 -0.055 0.000 0.847 255 Q CB 0.393 28.998 28.738 -0.221 0.000 0.903 255 Q HN 0.406 nan 8.270 nan 0.000 0.433 256 D N 0.308 120.613 120.400 -0.157 0.000 2.123 256 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 256 D C 1.718 178.035 176.300 0.027 0.000 0.992 256 D CA 1.206 55.143 54.000 -0.106 0.000 0.833 256 D CB -0.050 40.721 40.800 -0.048 0.000 0.954 256 D HN 0.080 nan 8.370 nan 0.000 0.455 257 K N 0.328 120.775 120.400 0.078 0.000 2.057 257 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 257 K C 1.903 178.580 176.600 0.129 0.000 1.050 257 K CA 0.578 56.951 56.287 0.143 0.000 0.935 257 K CB -0.782 31.843 32.500 0.209 0.000 0.715 257 K HN 0.081 nan 8.250 nan 0.000 0.439 258 F N 0.445 120.322 119.950 -0.122 0.000 2.095 258 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 258 F C 1.623 177.431 175.800 0.013 0.000 1.104 258 F CA 1.424 59.117 58.000 -0.512 0.000 1.232 258 F CB -0.702 38.069 39.000 -0.383 0.000 0.987 258 F HN -0.005 nan 8.300 nan 0.000 0.475 259 F N 1.353 121.050 119.950 -0.422 0.000 2.095 259 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 259 F C 2.644 178.317 175.800 -0.211 0.000 1.104 259 F CA 1.782 59.538 58.000 -0.408 0.000 1.232 259 F CB -1.390 37.506 39.000 -0.173 0.000 0.987 259 F HN 0.084 nan 8.300 nan 0.000 0.475 260 K N 0.158 120.610 120.400 0.087 0.000 2.057 260 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 260 K C 1.653 178.267 176.600 0.025 0.000 1.049 260 K CA 1.987 58.305 56.287 0.053 0.000 0.931 260 K CB -0.173 32.368 32.500 0.068 0.000 0.714 260 K HN 0.053 nan 8.250 nan 0.000 0.440 261 D N -0.131 120.284 120.400 0.025 0.000 2.149 261 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 261 D C 1.591 177.898 176.300 0.012 0.000 0.972 261 D CA 0.711 54.743 54.000 0.053 0.000 0.835 261 D CB -0.202 40.696 40.800 0.163 0.000 0.966 261 D HN 0.213 nan 8.370 nan 0.000 0.476 262 F N 1.220 121.049 119.950 -0.202 0.000 2.134 262 F HA -0.197 4.330 4.527 0.000 0.000 0.299 262 F C 2.526 178.245 175.800 -0.134 0.000 1.097 262 F CA 1.429 59.306 58.000 -0.205 0.000 1.264 262 F CB -0.263 38.448 39.000 -0.483 0.000 1.001 262 F HN -0.146 nan 8.300 nan 0.000 0.479 263 S N 0.228 115.915 115.700 -0.021 0.000 2.353 263 S HA -0.278 4.192 4.470 -0.000 0.000 0.222 263 S C 2.351 176.911 174.600 -0.067 0.000 1.035 263 S CA 1.780 59.958 58.200 -0.037 0.000 1.025 263 S CB -0.637 62.549 63.200 -0.024 0.000 0.902 263 S HN 0.478 nan 8.310 nan 0.000 0.440 264 K N 0.569 120.935 120.400 -0.057 0.000 2.032 264 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 264 K C 2.256 178.809 176.600 -0.077 0.000 1.048 264 K CA 1.383 57.639 56.287 -0.052 0.000 0.927 264 K CB -0.646 31.839 32.500 -0.025 0.000 0.712 264 K HN 0.424 nan 8.250 nan 0.000 0.441 265 A N 0.584 123.337 122.820 -0.111 0.000 1.902 265 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 265 A C 2.006 179.507 177.584 -0.139 0.000 1.181 265 A CA 1.317 53.281 52.037 -0.121 0.000 0.623 265 A CB -0.737 18.184 19.000 -0.132 0.000 0.818 265 A HN 0.462 nan 8.150 nan 0.000 0.443 266 F N 0.504 120.173 119.950 -0.468 0.000 2.163 266 F HA -0.060 4.467 4.527 0.000 0.000 0.297 266 F C 2.218 177.917 175.800 -0.167 0.000 1.094 266 F CA 1.797 59.545 58.000 -0.421 0.000 1.290 266 F CB -0.242 38.325 39.000 -0.721 0.000 1.017 266 F HN 0.444 nan 8.300 nan 0.000 0.483 267 E N 0.385 120.542 120.200 -0.071 0.000 2.051 267 E HA -0.304 4.046 4.350 -0.000 0.000 0.192 267 E C 2.362 178.881 176.600 -0.135 0.000 0.991 267 E CA 1.565 57.905 56.400 -0.099 0.000 0.799 267 E CB -0.265 29.396 29.700 -0.064 0.000 0.748 267 E HN 0.401 nan 8.360 nan 0.000 0.449 268 K N 0.339 120.673 120.400 -0.110 0.000 2.044 268 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 268 K C 2.328 178.856 176.600 -0.120 0.000 1.049 268 K CA 1.498 57.725 56.287 -0.101 0.000 0.927 268 K CB -0.298 32.165 32.500 -0.061 0.000 0.713 268 K HN 0.174 nan 8.250 nan 0.000 0.443 269 L N 1.059 122.221 121.223 -0.102 0.000 2.013 269 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 269 L C 1.917 178.714 176.870 -0.120 0.000 1.073 269 L CA 1.576 56.383 54.840 -0.056 0.000 0.753 269 L CB -0.443 41.615 42.059 -0.001 0.000 0.890 269 L HN 0.211 nan 8.230 nan 0.000 0.432 270 L N -0.720 120.378 121.223 -0.208 0.000 2.465 270 L HA -0.070 4.270 4.340 -0.000 0.000 0.224 270 L C 2.121 178.923 176.870 -0.113 0.000 1.145 270 L CA 1.352 56.094 54.840 -0.164 0.000 0.834 270 L CB -0.752 41.182 42.059 -0.207 0.000 0.944 270 L HN 0.420 nan 8.230 nan 0.000 0.451 271 E N -1.864 118.253 120.200 -0.138 0.000 2.511 271 E HA 0.095 4.445 4.350 -0.000 0.000 0.209 271 E C 0.076 176.534 176.600 -0.237 0.000 0.986 271 E CA -0.345 56.004 56.400 -0.086 0.000 0.974 271 E CB 0.352 30.061 29.700 0.014 0.000 1.030 271 E HN 0.326 nan 8.360 nan 0.000 0.490 272 N N 1.000 119.440 118.700 -0.433 0.000 2.357 272 N HA -0.043 4.697 4.740 -0.000 0.000 0.257 272 N C 0.953 175.793 175.510 -1.117 0.000 1.250 272 N CA 1.562 54.026 53.050 -0.977 0.000 0.862 272 N CB 1.026 38.635 38.487 -1.462 0.000 1.066 272 N HN 0.388 nan 8.380 nan 0.000 0.468 273 G N 1.458 109.710 108.800 -0.914 0.000 2.176 273 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 273 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 273 G C 0.071 174.864 174.900 -0.178 0.000 0.986 273 G CA -0.230 44.675 45.100 -0.326 0.000 0.643 273 G HN 0.539 nan 8.290 nan 0.000 0.522 274 I N 1.843 122.248 120.570 -0.275 0.000 2.359 274 I HA 0.444 4.614 4.170 -0.000 0.000 0.294 274 I C 0.057 175.905 176.117 -0.449 0.000 0.987 274 I CA -0.630 60.436 61.300 -0.391 0.000 1.225 274 I CB 1.947 39.645 38.000 -0.503 0.000 1.366 274 I HN -0.031 nan 8.210 nan 0.000 0.466 275 T N 6.202 120.485 114.554 -0.451 0.000 2.743 275 T HA 0.438 4.788 4.350 -0.000 0.000 0.292 275 T C -0.443 173.980 174.700 -0.461 0.000 0.972 275 T CA -0.245 61.662 62.100 -0.321 0.000 0.967 275 T CB 0.125 68.880 68.868 -0.189 0.000 0.926 275 T HN 0.099 nan 8.240 nan 0.000 0.459 276 F N 5.453 125.357 119.950 -0.077 0.000 2.404 276 F HA 0.347 4.874 4.527 -0.000 0.000 0.358 276 F C -1.498 174.263 175.800 -0.065 0.000 1.120 276 F CA -2.529 55.420 58.000 -0.085 0.000 1.144 276 F CB 0.437 39.362 39.000 -0.124 0.000 1.133 276 F HN 0.342 nan 8.300 nan 0.000 0.495 277 P HA 0.038 nan 4.420 nan 0.000 0.269 277 P C 0.393 177.721 177.300 0.046 0.000 1.209 277 P CA -0.344 62.780 63.100 0.040 0.000 0.776 277 P CB 0.897 32.612 31.700 0.026 0.000 0.876 278 K N 1.364 121.778 120.400 0.023 0.000 2.360 278 K HA -0.104 4.216 4.320 -0.000 0.000 0.201 278 K C 0.726 177.326 176.600 0.001 0.000 1.046 278 K CA 1.214 57.507 56.287 0.010 0.000 0.945 278 K CB -0.354 32.148 32.500 0.002 0.000 0.750 278 K HN 0.619 nan 8.250 nan 0.000 0.464 279 D N -0.500 119.905 120.400 0.008 0.000 2.463 279 D HA 0.110 4.750 4.640 -0.000 0.000 0.224 279 D C 0.248 176.553 176.300 0.008 0.000 1.174 279 D CA -0.325 53.678 54.000 0.005 0.000 0.829 279 D CB -0.144 40.662 40.800 0.009 0.000 0.993 279 D HN -0.080 nan 8.370 nan 0.000 0.497 280 A N 1.340 124.166 122.820 0.009 0.000 2.346 280 A HA 0.487 4.807 4.320 -0.000 0.000 0.252 280 A C -2.028 175.524 177.584 -0.053 0.000 1.089 280 A CA -0.929 51.110 52.037 0.003 0.000 0.797 280 A CB -0.382 18.646 19.000 0.047 0.000 1.047 280 A HN 0.085 nan 8.150 nan 0.000 0.494 281 P HA 0.129 nan 4.420 nan 0.000 0.267 281 P C -0.018 177.127 177.300 -0.258 0.000 1.200 281 P CA 0.016 63.048 63.100 -0.114 0.000 0.772 281 P CB 0.284 31.929 31.700 -0.093 0.000 0.855 282 S N 3.281 118.860 115.700 -0.202 0.000 2.569 282 S HA 0.119 4.589 4.470 -0.000 0.000 0.274 282 S C -2.004 172.348 174.600 -0.412 0.000 1.353 282 S CA -0.484 57.567 58.200 -0.249 0.000 1.023 282 S CB -0.803 62.309 63.200 -0.147 0.000 0.876 282 S HN 0.401 nan 8.310 nan 0.000 0.540 283 P HA 0.108 nan 4.420 nan 0.000 0.266 283 P C -0.748 176.391 177.300 -0.268 0.000 1.195 283 P CA 0.025 62.844 63.100 -0.467 0.000 0.768 283 P CB 0.193 31.690 31.700 -0.339 0.000 0.838 284 F N 2.330 122.170 119.950 -0.184 0.000 2.410 284 F HA 0.340 4.867 4.527 -0.000 0.000 0.348 284 F C 0.867 176.453 175.800 -0.356 0.000 1.106 284 F CA -0.596 57.253 58.000 -0.250 0.000 1.163 284 F CB -0.078 38.724 39.000 -0.329 0.000 1.129 284 F HN 0.086 nan 8.300 nan 0.000 0.516 285 I N 4.647 125.157 120.570 -0.100 0.000 2.382 285 I HA 0.257 4.427 4.170 -0.000 0.000 0.285 285 I C -0.809 175.246 176.117 -0.103 0.000 1.007 285 I CA -0.521 60.706 61.300 -0.123 0.000 1.142 285 I CB 0.692 38.660 38.000 -0.053 0.000 1.289 285 I HN 0.235 nan 8.210 nan 0.000 0.453 286 F N 5.036 125.034 119.950 0.080 0.000 2.399 286 F HA 0.357 4.884 4.527 -0.000 0.000 0.342 286 F C 0.882 176.492 175.800 -0.316 0.000 1.106 286 F CA -0.628 57.243 58.000 -0.215 0.000 1.196 286 F CB 0.591 39.194 39.000 -0.662 0.000 1.163 286 F HN 0.277 nan 8.300 nan 0.000 0.547 287 K N 1.270 121.625 120.400 -0.075 0.000 2.326 287 K HA 0.260 4.580 4.320 -0.000 0.000 0.275 287 K C 0.388 176.849 176.600 -0.231 0.000 1.018 287 K CA -0.467 55.765 56.287 -0.092 0.000 0.962 287 K CB 0.537 33.028 32.500 -0.015 0.000 0.953 287 K HN 0.760 nan 8.250 nan 0.000 0.475 288 T N -0.752 113.775 114.554 -0.046 0.000 2.766 288 T HA 0.103 4.453 4.350 -0.000 0.000 0.295 288 T C 1.603 176.371 174.700 0.112 0.000 1.024 288 T CA -0.621 61.542 62.100 0.106 0.000 1.018 288 T CB 0.421 69.367 68.868 0.130 0.000 1.002 288 T HN 0.455 nan 8.240 nan 0.000 0.532 289 L N -0.005 121.326 121.223 0.180 0.000 2.012 289 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 289 L C 3.092 180.008 176.870 0.075 0.000 1.073 289 L CA 2.042 56.952 54.840 0.117 0.000 0.748 289 L CB -0.702 41.420 42.059 0.105 0.000 0.891 289 L HN 0.906 nan 8.230 nan 0.000 0.431 290 E N 0.595 120.840 120.200 0.075 0.000 2.058 290 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 290 E C 1.959 178.588 176.600 0.047 0.000 0.997 290 E CA 1.671 58.106 56.400 0.057 0.000 0.801 290 E CB 0.020 29.755 29.700 0.058 0.000 0.746 290 E HN 0.502 nan 8.360 nan 0.000 0.450 291 E N -0.189 120.039 120.200 0.046 0.000 2.204 291 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 291 E C 1.925 178.544 176.600 0.032 0.000 0.990 291 E CA 1.024 57.446 56.400 0.036 0.000 0.821 291 E CB 0.047 29.765 29.700 0.030 0.000 0.750 291 E HN 0.382 nan 8.360 nan 0.000 0.477 292 Q N -0.965 118.855 119.800 0.034 0.000 2.360 292 Q HA 0.122 4.462 4.340 -0.000 0.000 0.202 292 Q C 0.878 176.896 176.000 0.030 0.000 0.915 292 Q CA 0.351 56.172 55.803 0.030 0.000 0.943 292 Q CB 1.061 29.816 28.738 0.028 0.000 1.064 292 Q HN 0.335 nan 8.270 nan 0.000 0.511 293 G N 1.064 109.884 108.800 0.033 0.000 2.176 293 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 293 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 293 G C -0.071 174.847 174.900 0.031 0.000 1.024 293 G CA 0.206 45.324 45.100 0.030 0.000 0.755 293 G HN 0.221 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.245 121.223 0.037 0.000 2.949 294 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 294 L CA 0.000 54.862 54.840 0.037 0.000 0.813 294 L CB 0.000 42.083 42.059 0.040 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502