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 1w2w_1_I DATA FIRST_RESID 2 DATA SEQUENCE SLEAIVFDRS EPENVSVKVL DQLLLPYTTK YVPIHTIDDG YSVIKSXQVR DATA SEQUENCE GAPAIAIVGS LSVLTEVQLI KHNPTSDVAT LYSLVNWEST KTVLNKRLDF DATA SEQUENCE LLSSRPTAVN LSNSLVEIKN ILKSSSDLKA FDGSLYNYVC ELIDEDLANN DATA SEQUENCE XKXGDNGAKY LIDVLQKDGF KDEFAVLTIC NTGSLATSGY GTALGVIRSL DATA SEQUENCE WKDSLAKTDK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.618 174.600 0.030 0.000 1.055 2 S CA 0.000 58.227 58.200 0.046 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 L N 1.550 122.791 121.223 0.030 0.000 2.653 3 L HA 0.450 4.789 4.340 -0.000 0.000 0.231 3 L C 0.476 177.369 176.870 0.038 0.000 1.153 3 L CA 0.203 55.054 54.840 0.018 0.000 0.933 3 L CB 0.129 42.192 42.059 0.008 0.000 1.175 3 L HN 0.310 nan 8.230 nan 0.000 0.473 4 E N 0.768 121.013 120.200 0.074 0.000 1.996 4 E HA 0.237 4.586 4.350 -0.000 0.000 0.280 4 E C 0.949 177.624 176.600 0.125 0.000 1.092 4 E CA -0.196 56.264 56.400 0.099 0.000 0.862 4 E CB 1.306 31.078 29.700 0.121 0.000 1.066 4 E HN 0.288 nan 8.360 nan 0.000 0.396 5 A N 5.044 127.909 122.820 0.076 0.000 1.969 5 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 5 A C 0.790 178.433 177.584 0.099 0.000 1.169 5 A CA 0.798 52.867 52.037 0.053 0.000 0.635 5 A CB 0.136 19.147 19.000 0.018 0.000 0.810 5 A HN 0.580 nan 8.150 nan 0.000 0.445 6 I N 0.242 120.880 120.570 0.114 0.000 2.478 6 I HA 0.265 4.435 4.170 -0.000 0.000 0.287 6 I C -1.317 174.883 176.117 0.139 0.000 1.042 6 I CA -0.679 60.690 61.300 0.116 0.000 1.067 6 I CB 2.445 40.480 38.000 0.059 0.000 1.233 6 I HN -0.194 nan 8.210 nan 0.000 0.431 7 V N 6.662 126.661 119.914 0.141 0.000 2.318 7 V HA 0.263 4.383 4.120 -0.000 0.000 0.271 7 V C -0.547 175.645 176.094 0.164 0.000 1.030 7 V CA -0.413 61.941 62.300 0.091 0.000 0.844 7 V CB 0.864 32.649 31.823 -0.064 0.000 1.015 7 V HN 0.413 nan 8.190 nan 0.000 0.460 8 F N 4.771 124.718 119.950 -0.006 0.000 2.347 8 F HA 0.500 5.027 4.527 -0.000 0.000 0.366 8 F C -0.000 175.806 175.800 0.011 0.000 1.107 8 F CA -1.942 56.061 58.000 0.004 0.000 1.058 8 F CB 1.099 40.098 39.000 -0.003 0.000 1.236 8 F HN 0.476 nan 8.300 nan 0.000 0.456 9 D N 5.717 126.166 120.400 0.083 0.000 2.393 9 D HA 0.174 4.814 4.640 -0.000 0.000 0.232 9 D C 0.814 176.963 176.300 -0.250 0.000 1.192 9 D CA 0.000 53.943 54.000 -0.097 0.000 0.882 9 D CB 0.611 41.409 40.800 -0.003 0.000 1.038 9 D HN 0.675 nan 8.370 nan 0.000 0.499 10 R N 1.569 121.808 120.500 -0.435 0.000 2.320 10 R HA -0.001 4.339 4.340 -0.000 0.000 0.211 10 R C 1.967 178.204 176.300 -0.105 0.000 0.931 10 R CA 0.206 56.109 56.100 -0.328 0.000 1.071 10 R CB 0.191 30.266 30.300 -0.374 0.000 1.025 10 R HN 0.373 nan 8.270 nan 0.000 0.495 11 S N 0.692 116.336 115.700 -0.094 0.000 2.402 11 S HA -0.110 4.359 4.470 -0.000 0.000 0.229 11 S C 0.586 175.148 174.600 -0.063 0.000 1.021 11 S CA 0.646 58.807 58.200 -0.066 0.000 0.974 11 S CB 0.098 63.266 63.200 -0.055 0.000 0.800 11 S HN 0.270 nan 8.310 nan 0.000 0.484 12 E N 1.940 122.104 120.200 -0.060 0.000 2.183 12 E HA 0.304 4.654 4.350 -0.000 0.000 0.250 12 E C -2.357 174.170 176.600 -0.121 0.000 0.901 12 E CA -2.403 53.950 56.400 -0.078 0.000 0.741 12 E CB 1.751 31.421 29.700 -0.049 0.000 1.182 12 E HN 0.224 nan 8.360 nan 0.000 0.425 13 P HA -0.176 nan 4.420 nan 0.000 0.219 13 P C 0.655 177.725 177.300 -0.383 0.000 1.146 13 P CA 1.113 63.797 63.100 -0.693 0.000 0.808 13 P CB 0.329 31.368 31.700 -1.101 0.000 0.779 14 E N -1.860 118.232 120.200 -0.180 0.000 2.481 14 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 14 E C 0.395 177.075 176.600 0.133 0.000 1.047 14 E CA 0.169 56.550 56.400 -0.032 0.000 0.867 14 E CB -0.137 29.559 29.700 -0.007 0.000 0.858 14 E HN 0.062 nan 8.360 nan 0.000 0.513 15 N N 0.286 119.043 118.700 0.094 0.000 2.697 15 N HA 0.030 4.770 4.740 -0.000 0.000 0.253 15 N C -0.872 174.714 175.510 0.126 0.000 1.604 15 N CA -0.250 52.894 53.050 0.156 0.000 0.772 15 N CB 0.773 39.281 38.487 0.035 0.000 1.267 15 N HN -0.080 nan 8.380 nan 0.000 0.510 16 V N 0.030 120.056 119.914 0.186 0.000 3.185 16 V HA 0.777 4.897 4.120 -0.000 0.000 0.305 16 V C 0.466 176.696 176.094 0.227 0.000 1.090 16 V CA -0.342 62.109 62.300 0.252 0.000 1.107 16 V CB 1.209 33.335 31.823 0.506 0.000 1.061 16 V HN 0.511 nan 8.190 nan 0.000 0.480 17 S N 1.682 117.520 115.700 0.230 0.000 2.542 17 S HA 0.859 5.329 4.470 -0.000 0.000 0.293 17 S C -1.028 173.699 174.600 0.210 0.000 1.089 17 S CA -0.626 57.683 58.200 0.182 0.000 0.961 17 S CB 1.715 64.987 63.200 0.120 0.000 1.062 17 S HN 1.284 nan 8.310 nan 0.000 0.483 18 V N 2.977 122.958 119.914 0.113 0.000 2.686 18 V HA 0.697 4.817 4.120 -0.000 0.000 0.306 18 V C -0.727 175.374 176.094 0.011 0.000 1.065 18 V CA -0.744 61.603 62.300 0.078 0.000 0.894 18 V CB 1.830 33.654 31.823 0.001 0.000 1.004 18 V HN 1.135 nan 8.190 nan 0.000 0.424 19 K N 3.084 123.508 120.400 0.041 0.000 2.512 19 K HA 0.932 5.252 4.320 -0.000 0.000 0.263 19 K C -1.399 175.303 176.600 0.172 0.000 0.966 19 K CA -0.930 55.399 56.287 0.070 0.000 0.851 19 K CB 2.805 35.342 32.500 0.062 0.000 1.395 19 K HN 0.575 nan 8.250 nan 0.000 0.440 20 V N -1.007 119.031 119.914 0.206 0.000 2.656 20 V HA 0.455 4.575 4.120 -0.000 0.000 0.307 20 V C -0.245 175.908 176.094 0.098 0.000 1.051 20 V CA -1.220 61.181 62.300 0.167 0.000 0.893 20 V CB 1.583 33.437 31.823 0.052 0.000 0.999 20 V HN 0.847 nan 8.190 nan 0.000 0.426 21 L N 2.892 124.083 121.223 -0.053 0.000 2.499 21 L HA 0.226 4.566 4.340 -0.000 0.000 0.273 21 L C 0.354 177.095 176.870 -0.214 0.000 1.195 21 L CA 0.320 54.916 54.840 -0.406 0.000 0.882 21 L CB 0.710 42.582 42.059 -0.312 0.000 1.133 21 L HN 0.889 nan 8.230 nan 0.000 0.483 22 D N 4.507 124.773 120.400 -0.224 0.000 2.383 22 D HA 0.019 4.659 4.640 -0.000 0.000 0.245 22 D C 0.905 177.139 176.300 -0.110 0.000 1.263 22 D CA 0.130 54.057 54.000 -0.123 0.000 0.936 22 D CB 0.865 41.611 40.800 -0.090 0.000 1.053 22 D HN 0.524 nan 8.370 nan 0.000 0.507 23 Q N 2.576 122.324 119.800 -0.087 0.000 2.436 23 Q HA -0.038 4.302 4.340 -0.000 0.000 0.209 23 Q C 1.798 177.766 176.000 -0.053 0.000 0.965 23 Q CA 0.490 56.250 55.803 -0.073 0.000 0.910 23 Q CB 0.424 29.125 28.738 -0.062 0.000 0.980 23 Q HN 0.615 nan 8.270 nan 0.000 0.491 24 L N -0.063 121.133 121.223 -0.046 0.000 2.275 24 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 24 L C 1.835 178.692 176.870 -0.021 0.000 1.119 24 L CA 0.871 55.693 54.840 -0.030 0.000 0.790 24 L CB -0.149 41.895 42.059 -0.025 0.000 0.919 24 L HN 0.266 nan 8.230 nan 0.000 0.443 25 L N -0.980 120.225 121.223 -0.030 0.000 2.554 25 L HA 0.143 4.483 4.340 -0.000 0.000 0.225 25 L C 0.888 177.755 176.870 -0.004 0.000 1.104 25 L CA -0.263 54.569 54.840 -0.013 0.000 0.866 25 L CB 0.071 42.117 42.059 -0.022 0.000 1.047 25 L HN 0.123 nan 8.230 nan 0.000 0.468 26 L N 1.690 122.892 121.223 -0.035 0.000 2.482 26 L HA 0.059 4.399 4.340 -0.000 0.000 0.273 26 L C -0.850 176.003 176.870 -0.029 0.000 1.228 26 L CA -0.771 54.039 54.840 -0.051 0.000 0.827 26 L CB 0.150 42.162 42.059 -0.078 0.000 1.099 26 L HN -0.043 nan 8.230 nan 0.000 0.494 27 P HA 0.019 nan 4.420 nan 0.000 0.264 27 P C 0.819 177.969 177.300 -0.251 0.000 1.259 27 P CA 0.633 63.605 63.100 -0.214 0.000 0.841 27 P CB 0.284 31.781 31.700 -0.339 0.000 1.232 28 Y N 0.268 120.552 120.300 -0.027 0.000 2.475 28 Y HA 0.115 4.665 4.550 -0.000 0.000 0.289 28 Y C 0.934 176.822 175.900 -0.020 0.000 1.121 28 Y CA 0.860 58.948 58.100 -0.020 0.000 1.257 28 Y CB -0.157 38.293 38.460 -0.016 0.000 1.026 28 Y HN -0.163 nan 8.280 nan 0.000 0.555 29 T N 0.068 114.677 114.554 0.092 0.000 2.812 29 T HA 0.345 4.695 4.350 -0.000 0.000 0.282 29 T C -0.395 174.293 174.700 -0.020 0.000 0.990 29 T CA -0.571 61.554 62.100 0.042 0.000 0.960 29 T CB 1.453 70.343 68.868 0.038 0.000 0.948 29 T HN -0.202 nan 8.240 nan 0.000 0.438 30 T N 4.360 118.898 114.554 -0.028 0.000 2.842 30 T HA 0.477 4.826 4.350 -0.000 0.000 0.308 30 T C -0.413 174.231 174.700 -0.093 0.000 1.041 30 T CA -0.578 61.468 62.100 -0.091 0.000 0.964 30 T CB 0.434 69.284 68.868 -0.029 0.000 0.972 30 T HN 0.423 nan 8.240 nan 0.000 0.460 31 K N 3.011 123.294 120.400 -0.195 0.000 2.422 31 K HA 0.555 4.874 4.320 -0.000 0.000 0.251 31 K C -1.609 174.838 176.600 -0.254 0.000 0.933 31 K CA -0.737 55.488 56.287 -0.103 0.000 0.798 31 K CB 1.598 34.075 32.500 -0.038 0.000 1.238 31 K HN 0.421 nan 8.250 nan 0.000 0.428 32 Y N 1.152 121.460 120.300 0.014 0.000 2.420 32 Y HA 0.445 4.995 4.550 -0.000 0.000 0.334 32 Y C -0.336 175.569 175.900 0.009 0.000 1.094 32 Y CA -0.871 57.235 58.100 0.010 0.000 1.126 32 Y CB 2.094 40.561 38.460 0.012 0.000 1.217 32 Y HN 0.109 nan 8.280 nan 0.000 0.462 33 V N 4.776 124.777 119.914 0.145 0.000 2.409 33 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 33 V C -2.332 173.793 176.094 0.051 0.000 1.020 33 V CA -2.304 60.042 62.300 0.077 0.000 0.848 33 V CB 1.466 33.312 31.823 0.038 0.000 0.990 33 V HN 0.561 nan 8.190 nan 0.000 0.430 34 P HA 0.324 nan 4.420 nan 0.000 0.275 34 P C -1.012 176.148 177.300 -0.233 0.000 1.227 34 P CA -0.183 62.836 63.100 -0.135 0.000 0.781 34 P CB 1.025 32.638 31.700 -0.145 0.000 0.906 35 I N 4.110 124.502 120.570 -0.297 0.000 2.355 35 I HA 0.212 4.382 4.170 -0.000 0.000 0.288 35 I C 1.188 177.125 176.117 -0.300 0.000 0.999 35 I CA -0.392 60.785 61.300 -0.205 0.000 1.163 35 I CB 0.893 38.847 38.000 -0.077 0.000 1.316 35 I HN 0.471 nan 8.210 nan 0.000 0.454 36 H N 3.085 122.203 119.070 0.081 0.000 2.800 36 H HA 0.174 4.730 4.556 -0.000 0.000 0.257 36 H C 0.708 176.091 175.328 0.090 0.000 0.967 36 H CA 0.502 56.601 56.048 0.084 0.000 1.192 36 H CB 1.520 31.331 29.762 0.082 0.000 1.441 36 H HN 0.615 nan 8.280 nan 0.000 0.461 37 T N -2.536 112.139 114.554 0.201 0.000 2.812 37 T HA 0.374 4.724 4.350 -0.000 0.000 0.294 37 T C 1.215 176.016 174.700 0.167 0.000 1.159 37 T CA -0.710 61.498 62.100 0.181 0.000 1.008 37 T CB 1.235 70.213 68.868 0.184 0.000 1.289 37 T HN -0.083 nan 8.240 nan 0.000 0.514 38 I N 0.761 121.445 120.570 0.189 0.000 2.361 38 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 38 I C 1.922 178.196 176.117 0.262 0.000 1.133 38 I CA 1.228 62.653 61.300 0.209 0.000 1.413 38 I CB -0.293 37.850 38.000 0.239 0.000 1.073 38 I HN 0.686 nan 8.210 nan 0.000 0.424 39 D N 1.020 121.586 120.400 0.276 0.000 2.149 39 D HA -0.184 4.455 4.640 -0.000 0.000 0.198 39 D C 1.617 178.073 176.300 0.261 0.000 0.990 39 D CA 1.337 55.526 54.000 0.315 0.000 0.839 39 D CB -0.258 40.668 40.800 0.210 0.000 0.948 39 D HN 0.382 nan 8.370 nan 0.000 0.460 40 D N 0.304 120.817 120.400 0.188 0.000 2.123 40 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 40 D C 2.208 178.573 176.300 0.107 0.000 0.976 40 D CA 1.025 55.107 54.000 0.137 0.000 0.831 40 D CB -0.618 40.241 40.800 0.098 0.000 0.974 40 D HN 0.230 nan 8.370 nan 0.000 0.469 41 G N 0.099 108.963 108.800 0.105 0.000 2.446 41 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.217 41 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.217 41 G C 1.624 176.557 174.900 0.055 0.000 1.168 41 G CA 0.858 45.996 45.100 0.063 0.000 0.771 41 G HN 0.328 nan 8.290 nan 0.000 0.551 42 Y N 1.445 121.716 120.300 -0.049 0.000 2.165 42 Y HA -0.159 4.391 4.550 -0.000 0.000 0.286 42 Y C 3.148 179.004 175.900 -0.073 0.000 1.155 42 Y CA 2.081 60.091 58.100 -0.150 0.000 1.164 42 Y CB -0.349 37.908 38.460 -0.338 0.000 0.978 42 Y HN 0.250 nan 8.280 nan 0.000 0.513 43 S N -0.574 115.231 115.700 0.174 0.000 2.355 43 S HA -0.176 4.294 4.470 -0.000 0.000 0.222 43 S C 2.104 176.689 174.600 -0.026 0.000 1.031 43 S CA 1.737 59.997 58.200 0.100 0.000 0.993 43 S CB -1.037 62.260 63.200 0.161 0.000 0.859 43 S HN 0.504 nan 8.310 nan 0.000 0.453 44 V N -0.141 119.764 119.914 -0.016 0.000 2.667 44 V HA 0.030 4.149 4.120 -0.000 0.000 0.252 44 V C 2.052 178.098 176.094 -0.081 0.000 1.065 44 V CA 1.560 63.838 62.300 -0.036 0.000 1.083 44 V CB -0.878 30.934 31.823 -0.017 0.000 0.692 44 V HN 0.533 nan 8.190 nan 0.000 0.468 45 I N 0.370 120.864 120.570 -0.126 0.000 2.193 45 I HA -0.120 4.050 4.170 -0.000 0.000 0.240 45 I C 2.635 178.624 176.117 -0.213 0.000 1.084 45 I CA 1.953 63.156 61.300 -0.162 0.000 1.365 45 I CB -0.378 37.511 38.000 -0.185 0.000 1.064 45 I HN 0.287 nan 8.210 nan 0.000 0.410 46 K N 1.559 121.751 120.400 -0.346 0.000 2.103 46 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 46 K C 1.249 177.744 176.600 -0.175 0.000 1.048 46 K CA 1.349 57.428 56.287 -0.347 0.000 0.930 46 K CB -0.247 31.916 32.500 -0.560 0.000 0.716 46 K HN 0.478 nan 8.250 nan 0.000 0.444 50 V N 3.131 123.017 119.914 -0.048 0.000 2.472 50 V HA 0.664 4.783 4.120 -0.000 0.000 0.290 50 V C -0.417 175.647 176.094 -0.050 0.000 1.037 50 V CA -0.415 61.858 62.300 -0.044 0.000 0.908 50 V CB 1.293 33.094 31.823 -0.037 0.000 0.985 50 V HN 0.345 nan 8.190 nan 0.000 0.454 51 R N 2.221 122.694 120.500 -0.045 0.000 2.781 51 R HA 0.901 5.241 4.340 -0.000 0.000 0.268 51 R C -0.203 176.075 176.300 -0.037 0.000 1.047 51 R CA -0.592 55.481 56.100 -0.045 0.000 0.925 51 R CB 0.330 30.602 30.300 -0.047 0.000 1.246 51 R HN 1.677 nan 8.270 nan 0.000 0.456 52 G N -1.058 107.721 108.800 -0.034 0.000 3.190 52 G HA2 0.356 4.316 3.960 -0.000 0.000 0.686 52 G HA3 0.356 4.316 3.960 -0.000 0.000 0.686 52 G C 0.481 175.365 174.900 -0.026 0.000 1.033 52 G CA 0.083 45.167 45.100 -0.028 0.000 0.797 52 G HN 1.162 nan 8.290 nan 0.000 0.567 53 A N 3.610 126.417 122.820 -0.022 0.000 1.883 53 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 53 A C 0.710 178.285 177.584 -0.015 0.000 1.186 53 A CA 2.739 54.764 52.037 -0.019 0.000 0.624 53 A CB -0.980 18.010 19.000 -0.015 0.000 0.822 53 A HN 0.602 nan 8.150 nan 0.000 0.444 54 P HA -0.034 nan 4.420 nan 0.000 0.216 54 P C 1.706 178.996 177.300 -0.016 0.000 1.153 54 P CA 1.735 64.829 63.100 -0.010 0.000 0.844 54 P CB -0.116 31.581 31.700 -0.005 0.000 0.787 55 A N -0.511 122.299 122.820 -0.016 0.000 1.933 55 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 55 A C 2.195 179.763 177.584 -0.027 0.000 1.175 55 A CA 1.425 53.450 52.037 -0.019 0.000 0.628 55 A CB -1.693 17.297 19.000 -0.017 0.000 0.814 55 A HN 0.105 nan 8.150 nan 0.000 0.444 56 I N -0.275 120.277 120.570 -0.030 0.000 2.163 56 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 56 I C 2.993 179.094 176.117 -0.028 0.000 1.085 56 I CA 1.191 62.469 61.300 -0.037 0.000 1.347 56 I CB -0.349 37.626 38.000 -0.043 0.000 1.044 56 I HN 0.366 nan 8.210 nan 0.000 0.408 57 A N 0.834 123.644 122.820 -0.017 0.000 1.902 57 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 57 A C 2.291 179.872 177.584 -0.005 0.000 1.181 57 A CA 1.549 53.587 52.037 0.001 0.000 0.623 57 A CB -0.821 18.188 19.000 0.014 0.000 0.818 57 A HN 0.391 nan 8.150 nan 0.000 0.443 58 I N -1.075 119.478 120.570 -0.029 0.000 2.179 58 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 58 I C 2.426 178.497 176.117 -0.076 0.000 1.088 58 I CA 1.332 62.595 61.300 -0.062 0.000 1.357 58 I CB -0.290 37.671 38.000 -0.064 0.000 1.051 58 I HN 0.246 nan 8.210 nan 0.000 0.409 59 V N 1.034 120.914 119.914 -0.057 0.000 2.343 59 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 59 V C 2.347 178.417 176.094 -0.040 0.000 1.051 59 V CA 2.322 64.588 62.300 -0.057 0.000 1.036 59 V CB -0.832 30.968 31.823 -0.039 0.000 0.654 59 V HN 0.529 nan 8.190 nan 0.000 0.451 60 G N -0.760 108.027 108.800 -0.022 0.000 2.459 60 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 60 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 60 G C 1.803 176.714 174.900 0.020 0.000 1.183 60 G CA 1.225 46.327 45.100 0.002 0.000 0.776 60 G HN 0.551 nan 8.290 nan 0.000 0.552 61 S N 0.590 116.303 115.700 0.022 0.000 2.359 61 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 61 S C 2.323 176.916 174.600 -0.011 0.000 1.035 61 S CA 1.076 59.307 58.200 0.052 0.000 1.018 61 S CB -0.334 62.932 63.200 0.110 0.000 0.876 61 S HN 0.303 nan 8.310 nan 0.000 0.448 62 L N 1.782 122.944 121.223 -0.102 0.000 2.083 62 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 62 L C 2.765 179.590 176.870 -0.075 0.000 1.083 62 L CA 1.417 56.146 54.840 -0.185 0.000 0.752 62 L CB -0.780 41.086 42.059 -0.321 0.000 0.899 62 L HN 0.455 nan 8.230 nan 0.000 0.433 63 S N -0.895 114.791 115.700 -0.022 0.000 2.419 63 S HA -0.119 4.351 4.470 -0.000 0.000 0.233 63 S C 1.867 176.512 174.600 0.075 0.000 1.016 63 S CA 1.069 59.290 58.200 0.034 0.000 0.974 63 S CB -0.607 62.625 63.200 0.054 0.000 0.786 63 S HN 0.183 nan 8.310 nan 0.000 0.492 64 V N 1.511 121.471 119.914 0.078 0.000 2.358 64 V HA -0.059 4.061 4.120 -0.000 0.000 0.246 64 V C 2.476 178.629 176.094 0.098 0.000 1.047 64 V CA 1.638 64.011 62.300 0.122 0.000 1.035 64 V CB -0.853 31.058 31.823 0.147 0.000 0.658 64 V HN 0.494 nan 8.190 nan 0.000 0.452 65 L N 0.976 122.224 121.223 0.043 0.000 2.056 65 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 65 L C 2.734 179.639 176.870 0.057 0.000 1.078 65 L CA 2.799 57.654 54.840 0.025 0.000 0.749 65 L CB -0.998 41.066 42.059 0.009 0.000 0.901 65 L HN 0.591 nan 8.230 nan 0.000 0.433 66 T N -3.305 111.289 114.554 0.066 0.000 2.788 66 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 66 T C 1.751 176.514 174.700 0.106 0.000 1.044 66 T CA 1.353 63.515 62.100 0.103 0.000 1.139 66 T CB -0.549 68.387 68.868 0.113 0.000 0.867 66 T HN 0.545 nan 8.240 nan 0.000 0.454 67 E N 1.249 121.514 120.200 0.108 0.000 2.051 67 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 67 E C 2.411 179.038 176.600 0.045 0.000 0.991 67 E CA 1.703 58.169 56.400 0.111 0.000 0.799 67 E CB -0.314 29.482 29.700 0.160 0.000 0.748 67 E HN 0.512 nan 8.360 nan 0.000 0.449 68 V N -0.610 119.332 119.914 0.047 0.000 2.407 68 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 68 V C 1.957 178.008 176.094 -0.071 0.000 1.055 68 V CA 2.055 64.356 62.300 0.002 0.000 1.049 68 V CB -0.669 31.220 31.823 0.110 0.000 0.662 68 V HN 0.277 nan 8.190 nan 0.000 0.455 69 Q N -0.372 119.390 119.800 -0.063 0.000 2.187 69 Q HA 0.016 4.356 4.340 -0.000 0.000 0.199 69 Q C 2.193 178.048 176.000 -0.242 0.000 0.957 69 Q CA 1.468 57.154 55.803 -0.194 0.000 0.857 69 Q CB -0.176 28.532 28.738 -0.050 0.000 0.929 69 Q HN 0.625 nan 8.270 nan 0.000 0.453 70 L N 1.594 122.792 121.223 -0.041 0.000 2.056 70 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 70 L C 2.128 178.988 176.870 -0.017 0.000 1.078 70 L CA 1.378 56.231 54.840 0.021 0.000 0.749 70 L CB -0.425 41.682 42.059 0.079 0.000 0.901 70 L HN 0.289 nan 8.230 nan 0.000 0.433 71 I N -2.909 117.625 120.570 -0.059 0.000 2.493 71 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 71 I C 2.396 178.468 176.117 -0.075 0.000 1.160 71 I CA 1.473 62.734 61.300 -0.064 0.000 1.445 71 I CB -0.695 37.202 38.000 -0.172 0.000 1.086 71 I HN 0.293 nan 8.210 nan 0.000 0.433 72 K N 0.849 121.162 120.400 -0.145 0.000 1.984 72 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 72 K C 2.237 178.796 176.600 -0.069 0.000 1.046 72 K CA 1.681 57.870 56.287 -0.164 0.000 0.934 72 K CB -0.217 32.095 32.500 -0.314 0.000 0.717 72 K HN 0.413 nan 8.250 nan 0.000 0.438 73 H N -0.732 118.342 119.070 0.006 0.000 2.436 73 H HA 0.036 4.592 4.556 -0.000 0.000 0.294 73 H C 0.404 175.735 175.328 0.006 0.000 1.048 73 H CA 0.744 56.796 56.048 0.006 0.000 1.353 73 H CB -0.034 29.733 29.762 0.009 0.000 1.414 73 H HN 0.166 nan 8.280 nan 0.000 0.536 74 N N 1.021 119.791 118.700 0.116 0.000 2.804 74 N HA 0.100 4.840 4.740 -0.000 0.000 0.251 74 N C -2.133 173.407 175.510 0.050 0.000 1.250 74 N CA -1.968 51.124 53.050 0.069 0.000 0.820 74 N CB 1.101 39.620 38.487 0.054 0.000 1.156 74 N HN -0.074 nan 8.380 nan 0.000 0.512 75 P HA -0.067 nan 4.420 nan 0.000 0.228 75 P C 0.710 178.036 177.300 0.044 0.000 1.151 75 P CA 1.085 64.210 63.100 0.042 0.000 0.770 75 P CB 0.054 31.777 31.700 0.037 0.000 0.786 76 T N -3.921 110.655 114.554 0.038 0.000 3.145 76 T HA 0.150 4.500 4.350 -0.000 0.000 0.255 76 T C 0.694 175.414 174.700 0.033 0.000 1.039 76 T CA -0.348 61.772 62.100 0.033 0.000 0.928 76 T CB -0.756 68.127 68.868 0.024 0.000 1.029 76 T HN 0.107 nan 8.240 nan 0.000 0.554 77 S N 0.846 116.570 115.700 0.040 0.000 2.584 77 S HA 0.179 4.649 4.470 -0.000 0.000 0.270 77 S C 0.603 175.232 174.600 0.048 0.000 1.346 77 S CA -0.484 57.740 58.200 0.040 0.000 1.018 77 S CB 0.816 64.043 63.200 0.046 0.000 0.899 77 S HN 0.139 nan 8.310 nan 0.000 0.542 78 D N 1.124 121.548 120.400 0.040 0.000 2.123 78 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 78 D C 1.894 178.225 176.300 0.052 0.000 0.992 78 D CA 0.952 54.973 54.000 0.035 0.000 0.833 78 D CB -0.463 40.351 40.800 0.024 0.000 0.954 78 D HN 0.375 nan 8.370 nan 0.000 0.455 79 V N 0.891 120.854 119.914 0.081 0.000 2.358 79 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 79 V C 2.440 178.665 176.094 0.218 0.000 1.047 79 V CA 1.608 63.988 62.300 0.133 0.000 1.035 79 V CB -0.699 31.219 31.823 0.159 0.000 0.658 79 V HN 0.200 nan 8.190 nan 0.000 0.452 80 A N 0.567 123.493 122.820 0.175 0.000 1.948 80 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 80 A C 2.453 180.161 177.584 0.207 0.000 1.177 80 A CA 2.599 54.755 52.037 0.199 0.000 0.636 80 A CB -1.059 18.003 19.000 0.103 0.000 0.815 80 A HN 0.646 nan 8.150 nan 0.000 0.449 81 T N -1.685 112.938 114.554 0.114 0.000 3.098 81 T HA 0.047 4.396 4.350 -0.000 0.000 0.266 81 T C 1.497 176.209 174.700 0.020 0.000 1.145 81 T CA 1.183 63.321 62.100 0.064 0.000 1.092 81 T CB -0.600 68.285 68.868 0.029 0.000 0.908 81 T HN 0.370 nan 8.240 nan 0.000 0.526 82 L N -1.104 120.112 121.223 -0.012 0.000 2.376 82 L HA 0.230 4.570 4.340 -0.000 0.000 0.219 82 L C 0.203 176.882 176.870 -0.319 0.000 1.133 82 L CA 0.368 55.074 54.840 -0.224 0.000 0.816 82 L CB -0.326 41.497 42.059 -0.394 0.000 0.933 82 L HN 0.294 nan 8.230 nan 0.000 0.449 83 Y N -1.203 119.099 120.300 0.004 0.000 2.409 83 Y HA 0.275 4.825 4.550 -0.000 0.000 0.339 83 Y C 0.470 176.379 175.900 0.016 0.000 1.033 83 Y CA -0.695 57.412 58.100 0.011 0.000 1.094 83 Y CB 1.866 40.346 38.460 0.032 0.000 1.210 83 Y HN -0.309 nan 8.280 nan 0.000 0.456 84 S N 3.738 119.539 115.700 0.167 0.000 2.512 84 S HA 0.293 4.763 4.470 -0.000 0.000 0.291 84 S C 0.510 175.196 174.600 0.143 0.000 1.151 84 S CA -0.595 57.676 58.200 0.120 0.000 1.120 84 S CB -0.506 62.734 63.200 0.066 0.000 1.029 84 S HN 0.740 nan 8.310 nan 0.000 0.485 85 L N 4.466 125.775 121.223 0.142 0.000 2.376 85 L HA 0.073 4.413 4.340 -0.000 0.000 0.219 85 L C 2.443 179.387 176.870 0.124 0.000 1.133 85 L CA 0.401 55.324 54.840 0.139 0.000 0.816 85 L CB -0.546 41.566 42.059 0.088 0.000 0.933 85 L HN 0.574 nan 8.230 nan 0.000 0.449 86 V N -0.133 119.838 119.914 0.095 0.000 2.594 86 V HA -0.125 3.995 4.120 -0.000 0.000 0.253 86 V C 0.925 177.078 176.094 0.099 0.000 1.069 86 V CA 1.380 63.727 62.300 0.077 0.000 1.082 86 V CB -0.304 31.552 31.823 0.056 0.000 0.680 86 V HN 0.567 nan 8.190 nan 0.000 0.469 87 N N -0.483 118.288 118.700 0.119 0.000 2.479 87 N HA 0.050 4.790 4.740 -0.000 0.000 0.261 87 N C 0.459 176.088 175.510 0.199 0.000 0.979 87 N CA -0.501 52.627 53.050 0.131 0.000 0.930 87 N CB 0.791 39.323 38.487 0.075 0.000 1.172 87 N HN 0.615 nan 8.380 nan 0.000 0.499 88 W N 4.445 125.747 121.300 0.004 0.000 2.358 88 W HA -0.138 4.522 4.660 -0.000 0.000 0.303 88 W C 0.923 177.435 176.519 -0.012 0.000 1.208 88 W CA 0.753 58.095 57.345 -0.005 0.000 1.274 88 W CB 0.490 29.944 29.460 -0.010 0.000 1.138 88 W HN 0.577 nan 8.180 nan 0.000 0.515 89 E N 0.447 120.592 120.200 -0.091 0.000 2.051 89 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 89 E C 2.189 178.669 176.600 -0.200 0.000 0.991 89 E CA 1.713 57.975 56.400 -0.230 0.000 0.799 89 E CB -0.847 28.791 29.700 -0.102 0.000 0.748 89 E HN 0.193 nan 8.360 nan 0.000 0.449 90 S N 0.455 116.104 115.700 -0.085 0.000 2.382 90 S HA -0.113 4.356 4.470 -0.000 0.000 0.228 90 S C 2.095 176.663 174.600 -0.053 0.000 1.027 90 S CA 1.507 59.672 58.200 -0.058 0.000 0.991 90 S CB -0.358 62.839 63.200 -0.005 0.000 0.823 90 S HN 0.296 nan 8.310 nan 0.000 0.469 91 T N 2.443 116.983 114.554 -0.023 0.000 2.708 91 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 91 T C 1.773 176.404 174.700 -0.116 0.000 1.037 91 T CA 1.170 63.310 62.100 0.068 0.000 1.146 91 T CB -0.234 68.746 68.868 0.187 0.000 0.865 91 T HN 0.418 nan 8.240 nan 0.000 0.435 92 K N 0.526 120.639 120.400 -0.477 0.000 2.103 92 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 92 K C 2.542 178.979 176.600 -0.272 0.000 1.048 92 K CA 1.467 57.435 56.287 -0.531 0.000 0.930 92 K CB -0.378 31.668 32.500 -0.758 0.000 0.716 92 K HN 0.265 nan 8.250 nan 0.000 0.444 93 T N 1.005 115.433 114.554 -0.209 0.000 2.708 93 T HA -0.097 4.252 4.350 -0.000 0.000 0.266 93 T C 2.036 176.669 174.700 -0.112 0.000 1.037 93 T CA 1.196 63.210 62.100 -0.144 0.000 1.146 93 T CB -0.118 68.677 68.868 -0.121 0.000 0.865 93 T HN -0.043 nan 8.240 nan 0.000 0.435 94 V N 1.744 121.595 119.914 -0.106 0.000 2.358 94 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 94 V C 2.484 178.535 176.094 -0.072 0.000 1.047 94 V CA 0.978 63.181 62.300 -0.162 0.000 1.035 94 V CB -0.635 30.969 31.823 -0.364 0.000 0.658 94 V HN 0.329 nan 8.190 nan 0.000 0.452 95 L N 0.841 122.116 121.223 0.087 0.000 2.012 95 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 95 L C 2.155 179.042 176.870 0.028 0.000 1.073 95 L CA 2.250 57.171 54.840 0.134 0.000 0.748 95 L CB -1.738 40.349 42.059 0.048 0.000 0.891 95 L HN 0.439 nan 8.230 nan 0.000 0.431 96 N N -0.756 117.914 118.700 -0.049 0.000 2.149 96 N HA -0.233 4.507 4.740 -0.000 0.000 0.188 96 N C 1.822 177.325 175.510 -0.012 0.000 1.019 96 N CA 1.284 54.307 53.050 -0.045 0.000 0.857 96 N CB -0.095 38.343 38.487 -0.083 0.000 0.997 96 N HN 0.297 nan 8.380 nan 0.000 0.426 97 K N 1.229 121.613 120.400 -0.026 0.000 2.097 97 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 97 K C 1.857 178.480 176.600 0.039 0.000 1.049 97 K CA 1.074 57.352 56.287 -0.014 0.000 0.933 97 K CB 0.094 32.557 32.500 -0.062 0.000 0.717 97 K HN 0.136 nan 8.250 nan 0.000 0.442 98 R N 0.320 120.851 120.500 0.051 0.000 2.115 98 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 98 R C 2.349 178.764 176.300 0.191 0.000 1.100 98 R CA 0.776 56.962 56.100 0.144 0.000 0.980 98 R CB -0.128 30.255 30.300 0.139 0.000 0.875 98 R HN 0.196 nan 8.270 nan 0.000 0.445 99 L N 0.618 121.918 121.223 0.127 0.000 2.042 99 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 99 L C 1.555 178.478 176.870 0.089 0.000 1.076 99 L CA 1.170 56.072 54.840 0.103 0.000 0.749 99 L CB -0.447 41.654 42.059 0.070 0.000 0.893 99 L HN 0.150 nan 8.230 nan 0.000 0.432 100 D N -0.365 120.087 120.400 0.087 0.000 2.178 100 D HA -0.191 4.449 4.640 -0.000 0.000 0.202 100 D C 1.863 178.241 176.300 0.130 0.000 0.974 100 D CA 1.000 55.049 54.000 0.082 0.000 0.841 100 D CB -0.169 40.667 40.800 0.060 0.000 0.953 100 D HN 0.216 nan 8.370 nan 0.000 0.478 101 F N 1.554 121.510 119.950 0.011 0.000 2.102 101 F HA -0.148 4.378 4.527 -0.000 0.000 0.298 101 F C 2.048 177.910 175.800 0.104 0.000 1.105 101 F CA 0.757 58.756 58.000 -0.002 0.000 1.239 101 F CB -0.631 38.321 39.000 -0.080 0.000 0.991 101 F HN -0.096 nan 8.300 nan 0.000 0.474 102 L N 0.417 121.586 121.223 -0.090 0.000 2.013 102 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 102 L C 2.298 179.137 176.870 -0.052 0.000 1.073 102 L CA 1.810 56.589 54.840 -0.101 0.000 0.753 102 L CB -1.322 40.754 42.059 0.028 0.000 0.890 102 L HN 0.357 nan 8.230 nan 0.000 0.432 103 L N -0.450 120.768 121.223 -0.007 0.000 2.129 103 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 103 L C 2.672 179.535 176.870 -0.011 0.000 1.087 103 L CA 2.119 56.957 54.840 -0.003 0.000 0.757 103 L CB -0.850 41.219 42.059 0.017 0.000 0.896 103 L HN 0.624 nan 8.230 nan 0.000 0.434 104 S N -1.699 114.007 115.700 0.009 0.000 2.515 104 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 104 S C 2.033 176.644 174.600 0.019 0.000 0.987 104 S CA 0.714 58.942 58.200 0.046 0.000 0.936 104 S CB -0.831 62.437 63.200 0.113 0.000 0.766 104 S HN 0.691 nan 8.310 nan 0.000 0.528 105 S N 2.072 117.711 115.700 -0.102 0.000 2.365 105 S HA -0.060 4.409 4.470 -0.000 0.000 0.221 105 S C 0.896 175.329 174.600 -0.278 0.000 1.037 105 S CA 0.461 58.394 58.200 -0.445 0.000 1.060 105 S CB -0.496 62.400 63.200 -0.507 0.000 0.974 105 S HN 0.634 nan 8.310 nan 0.000 0.427 106 R N 1.215 121.613 120.500 -0.170 0.000 2.515 106 R HA 0.358 4.698 4.340 -0.000 0.000 0.291 106 R C -2.341 173.919 176.300 -0.067 0.000 1.046 106 R CA -1.398 54.635 56.100 -0.112 0.000 0.914 106 R CB 2.047 32.278 30.300 -0.115 0.000 1.191 106 R HN 0.269 nan 8.270 nan 0.000 0.435 107 P HA 0.006 nan 4.420 nan 0.000 0.226 107 P C 0.734 178.020 177.300 -0.023 0.000 1.161 107 P CA 0.841 63.925 63.100 -0.026 0.000 0.804 107 P CB 0.562 32.252 31.700 -0.016 0.000 0.829 108 T N 0.405 114.944 114.554 -0.026 0.000 2.809 108 T HA 0.146 4.496 4.350 -0.000 0.000 0.260 108 T C 1.180 175.868 174.700 -0.018 0.000 1.039 108 T CA 0.783 62.871 62.100 -0.020 0.000 1.141 108 T CB -0.683 68.173 68.868 -0.021 0.000 0.869 108 T HN 0.154 nan 8.240 nan 0.000 0.437 109 A N 1.243 124.050 122.820 -0.023 0.000 2.520 109 A HA 0.330 4.649 4.320 -0.000 0.000 0.245 109 A C 1.408 178.984 177.584 -0.014 0.000 1.072 109 A CA -0.198 51.828 52.037 -0.019 0.000 0.761 109 A CB 0.236 19.223 19.000 -0.023 0.000 1.004 109 A HN 0.246 nan 8.150 nan 0.000 0.499 110 V N 2.908 122.817 119.914 -0.008 0.000 3.506 110 V HA -0.071 4.049 4.120 -0.000 0.000 0.263 110 V C 1.676 177.772 176.094 0.004 0.000 1.203 110 V CA 1.654 63.953 62.300 -0.002 0.000 1.133 110 V CB -1.028 30.795 31.823 0.000 0.000 0.802 110 V HN 0.959 nan 8.190 nan 0.000 0.459 111 N N 0.619 119.321 118.700 0.003 0.000 2.061 111 N HA -0.221 4.519 4.740 -0.000 0.000 0.193 111 N C 1.568 177.090 175.510 0.020 0.000 1.030 111 N CA 1.963 55.021 53.050 0.012 0.000 0.856 111 N CB -0.491 38.000 38.487 0.006 0.000 1.023 111 N HN 0.467 nan 8.380 nan 0.000 0.424 112 L N 0.404 121.633 121.223 0.009 0.000 1.989 112 L HA -0.141 4.198 4.340 -0.000 0.000 0.211 112 L C 2.280 179.163 176.870 0.022 0.000 1.071 112 L CA 1.716 56.563 54.840 0.013 0.000 0.749 112 L CB -1.272 40.782 42.059 -0.008 0.000 0.890 112 L HN 0.167 nan 8.230 nan 0.000 0.431 113 S N -0.443 115.265 115.700 0.013 0.000 2.359 113 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 113 S C 1.910 176.523 174.600 0.021 0.000 1.035 113 S CA 1.690 59.898 58.200 0.014 0.000 1.018 113 S CB -0.485 62.720 63.200 0.008 0.000 0.876 113 S HN 0.657 nan 8.310 nan 0.000 0.448 114 N N 1.085 119.801 118.700 0.027 0.000 2.149 114 N HA -0.023 4.716 4.740 -0.000 0.000 0.188 114 N C 1.967 177.512 175.510 0.058 0.000 1.019 114 N CA 1.350 54.422 53.050 0.038 0.000 0.857 114 N CB -0.833 37.678 38.487 0.040 0.000 0.997 114 N HN 0.351 nan 8.380 nan 0.000 0.426 115 S N 0.791 116.541 115.700 0.083 0.000 2.368 115 S HA 0.095 4.565 4.470 -0.000 0.000 0.224 115 S C 2.051 176.674 174.600 0.037 0.000 1.029 115 S CA 0.491 58.774 58.200 0.139 0.000 0.988 115 S CB -0.067 63.246 63.200 0.189 0.000 0.838 115 S HN 0.245 nan 8.310 nan 0.000 0.462 116 L N 0.957 122.198 121.223 0.031 0.000 2.141 116 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 116 L C 2.240 179.103 176.870 -0.011 0.000 1.094 116 L CA 0.660 55.509 54.840 0.015 0.000 0.763 116 L CB -0.625 41.450 42.059 0.028 0.000 0.908 116 L HN 0.200 nan 8.230 nan 0.000 0.437 117 V N -0.089 119.819 119.914 -0.010 0.000 2.343 117 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 117 V C 2.554 178.620 176.094 -0.047 0.000 1.051 117 V CA 1.905 64.194 62.300 -0.019 0.000 1.036 117 V CB -0.387 31.433 31.823 -0.005 0.000 0.654 117 V HN 0.406 nan 8.190 nan 0.000 0.451 118 E N 0.475 120.625 120.200 -0.083 0.000 2.077 118 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 118 E C 1.968 178.419 176.600 -0.249 0.000 0.989 118 E CA 1.479 57.779 56.400 -0.168 0.000 0.800 118 E CB -0.390 29.177 29.700 -0.222 0.000 0.746 118 E HN 0.596 nan 8.360 nan 0.000 0.452 119 I N 0.348 120.754 120.570 -0.274 0.000 2.226 119 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 119 I C 2.316 178.457 176.117 0.040 0.000 1.100 119 I CA 1.247 62.468 61.300 -0.132 0.000 1.374 119 I CB -0.241 37.740 38.000 -0.032 0.000 1.057 119 I HN 0.079 nan 8.210 nan 0.000 0.413 120 K N 0.522 120.916 120.400 -0.009 0.000 2.097 120 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 120 K C 1.905 178.490 176.600 -0.024 0.000 1.049 120 K CA 1.302 57.575 56.287 -0.024 0.000 0.933 120 K CB -0.193 32.288 32.500 -0.033 0.000 0.717 120 K HN 0.288 nan 8.250 nan 0.000 0.442 121 N N 1.166 119.854 118.700 -0.020 0.000 2.120 121 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 121 N C 1.824 177.353 175.510 0.032 0.000 1.024 121 N CA 1.108 54.155 53.050 -0.005 0.000 0.852 121 N CB -0.212 38.269 38.487 -0.011 0.000 1.003 121 N HN 0.173 nan 8.380 nan 0.000 0.424 122 I N 0.434 121.038 120.570 0.056 0.000 2.179 122 I HA -0.249 3.920 4.170 -0.000 0.000 0.242 122 I C 2.183 178.453 176.117 0.255 0.000 1.088 122 I CA 0.647 62.043 61.300 0.159 0.000 1.357 122 I CB -0.226 37.872 38.000 0.164 0.000 1.051 122 I HN 0.073 nan 8.210 nan 0.000 0.409 123 L N 1.142 122.468 121.223 0.172 0.000 2.042 123 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 123 L C 2.371 179.210 176.870 -0.052 0.000 1.076 123 L CA 1.934 56.675 54.840 -0.166 0.000 0.749 123 L CB -0.671 41.100 42.059 -0.479 0.000 0.893 123 L HN 0.101 nan 8.230 nan 0.000 0.432 124 K N -0.884 119.495 120.400 -0.034 0.000 2.211 124 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 124 K C 1.685 178.317 176.600 0.053 0.000 1.050 124 K CA 1.312 57.586 56.287 -0.022 0.000 0.945 124 K CB -0.143 32.340 32.500 -0.029 0.000 0.732 124 K HN 0.564 nan 8.250 nan 0.000 0.451 125 S N -0.382 115.374 115.700 0.093 0.000 2.597 125 S HA 0.139 4.609 4.470 -0.000 0.000 0.224 125 S C 0.314 175.012 174.600 0.162 0.000 0.955 125 S CA -0.671 57.596 58.200 0.111 0.000 0.933 125 S CB 0.445 63.697 63.200 0.087 0.000 0.788 125 S HN -0.121 nan 8.310 nan 0.000 0.488 126 S N 2.499 118.347 115.700 0.246 0.000 2.499 126 S HA 0.358 4.828 4.470 -0.000 0.000 0.279 126 S C 1.195 175.986 174.600 0.318 0.000 1.219 126 S CA -0.321 58.059 58.200 0.300 0.000 1.062 126 S CB 1.564 65.041 63.200 0.461 0.000 0.978 126 S HN 0.606 nan 8.310 nan 0.000 0.489 127 S N 1.729 117.481 115.700 0.086 0.000 2.428 127 S HA -0.007 4.463 4.470 -0.000 0.000 0.230 127 S C 0.255 174.549 174.600 -0.510 0.000 1.014 127 S CA 0.798 58.978 58.200 -0.034 0.000 0.957 127 S CB -0.462 62.706 63.200 -0.052 0.000 0.784 127 S HN 0.844 nan 8.310 nan 0.000 0.499 128 D N -1.338 118.566 120.400 -0.827 0.000 2.713 128 D HA 0.304 4.944 4.640 -0.000 0.000 0.306 128 D C 0.293 175.798 176.300 -1.324 0.000 1.299 128 D CA -0.757 52.256 54.000 -1.645 0.000 0.823 128 D CB 0.098 40.406 40.800 -0.821 0.000 1.353 128 D HN -0.048 nan 8.370 nan 0.000 0.447 129 L N 0.477 121.020 121.223 -1.132 0.000 2.042 129 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 129 L C 2.082 178.896 176.870 -0.093 0.000 1.076 129 L CA 1.946 56.605 54.840 -0.303 0.000 0.749 129 L CB -0.560 41.463 42.059 -0.061 0.000 0.893 129 L HN 0.639 nan 8.230 nan 0.000 0.432 130 K N -0.847 119.454 120.400 -0.166 0.000 2.063 130 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 130 K C 1.957 178.525 176.600 -0.053 0.000 1.048 130 K CA 1.388 57.620 56.287 -0.092 0.000 0.928 130 K CB -0.202 32.237 32.500 -0.101 0.000 0.713 130 K HN 0.468 nan 8.250 nan 0.000 0.442 131 A N 0.630 123.406 122.820 -0.075 0.000 1.898 131 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 131 A C 1.957 179.598 177.584 0.095 0.000 1.181 131 A CA 1.213 53.248 52.037 -0.005 0.000 0.620 131 A CB -0.721 18.263 19.000 -0.026 0.000 0.819 131 A HN 0.500 nan 8.150 nan 0.000 0.442 132 F N 1.271 121.220 119.950 -0.002 0.000 2.113 132 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 132 F C 1.916 177.768 175.800 0.087 0.000 1.103 132 F CA 1.807 59.864 58.000 0.096 0.000 1.248 132 F CB -0.357 38.779 39.000 0.227 0.000 0.999 132 F HN 0.334 nan 8.300 nan 0.000 0.475 133 D N 0.227 120.592 120.400 -0.058 0.000 2.127 133 D HA -0.215 4.425 4.640 -0.000 0.000 0.190 133 D C 2.435 178.689 176.300 -0.075 0.000 1.000 133 D CA 1.998 55.923 54.000 -0.124 0.000 0.839 133 D CB -0.998 39.781 40.800 -0.036 0.000 0.955 133 D HN 0.401 nan 8.370 nan 0.000 0.446 134 G N -0.615 108.173 108.800 -0.020 0.000 2.418 134 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.217 134 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.217 134 G C 1.932 176.880 174.900 0.080 0.000 1.158 134 G CA 1.165 46.285 45.100 0.035 0.000 0.771 134 G HN 0.339 nan 8.290 nan 0.000 0.545 135 S N 0.090 115.808 115.700 0.030 0.000 2.387 135 S HA -0.040 4.430 4.470 -0.000 0.000 0.226 135 S C 2.109 176.723 174.600 0.023 0.000 1.026 135 S CA 0.849 59.080 58.200 0.052 0.000 0.972 135 S CB -0.166 63.079 63.200 0.076 0.000 0.814 135 S HN 0.248 nan 8.310 nan 0.000 0.477 136 L N 0.804 121.938 121.223 -0.148 0.000 2.056 136 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 136 L C 1.967 178.863 176.870 0.044 0.000 1.078 136 L CA 1.651 56.393 54.840 -0.163 0.000 0.749 136 L CB -0.937 40.783 42.059 -0.564 0.000 0.901 136 L HN 0.338 nan 8.230 nan 0.000 0.433 137 Y N 0.653 120.934 120.300 -0.033 0.000 2.081 137 Y HA -0.333 4.217 4.550 -0.000 0.000 0.280 137 Y C 2.429 178.379 175.900 0.083 0.000 1.163 137 Y CA 2.316 60.451 58.100 0.058 0.000 1.135 137 Y CB -0.419 38.074 38.460 0.055 0.000 0.970 137 Y HN 0.352 nan 8.280 nan 0.000 0.498 138 N N -0.626 118.139 118.700 0.109 0.000 2.120 138 N HA -0.243 4.497 4.740 -0.000 0.000 0.188 138 N C 1.755 177.250 175.510 -0.025 0.000 1.024 138 N CA 1.689 54.751 53.050 0.020 0.000 0.852 138 N CB -1.114 37.439 38.487 0.111 0.000 1.003 138 N HN 0.577 nan 8.380 nan 0.000 0.424 139 Y N 2.273 122.540 120.300 -0.055 0.000 2.097 139 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 139 Y C 2.365 178.220 175.900 -0.074 0.000 1.152 139 Y CA 1.902 59.973 58.100 -0.050 0.000 1.136 139 Y CB -0.606 37.833 38.460 -0.034 0.000 0.975 139 Y HN -0.045 nan 8.280 nan 0.000 0.498 140 V N -2.008 117.770 119.914 -0.227 0.000 2.407 140 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 140 V C 2.278 178.210 176.094 -0.269 0.000 1.055 140 V CA 1.757 63.863 62.300 -0.322 0.000 1.049 140 V CB -1.758 29.935 31.823 -0.217 0.000 0.662 140 V HN 0.580 nan 8.190 nan 0.000 0.455 141 C N 0.772 119.931 119.300 -0.235 0.000 2.413 141 C HA -0.124 4.336 4.460 -0.000 0.000 0.276 141 C C 2.793 177.682 174.990 -0.168 0.000 1.236 141 C CA 1.626 60.540 59.018 -0.174 0.000 1.735 141 C CB -1.232 26.337 27.740 -0.284 0.000 2.031 141 C HN 0.692 nan 8.230 nan 0.000 0.474 142 E N 0.413 120.487 120.200 -0.210 0.000 2.072 142 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 142 E C 2.000 178.465 176.600 -0.226 0.000 0.985 142 E CA 0.960 57.253 56.400 -0.179 0.000 0.801 142 E CB -0.296 29.319 29.700 -0.140 0.000 0.750 142 E HN 0.528 nan 8.360 nan 0.000 0.452 143 L N 1.121 122.103 121.223 -0.401 0.000 2.012 143 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 143 L C 2.043 178.802 176.870 -0.185 0.000 1.073 143 L CA 1.699 56.323 54.840 -0.359 0.000 0.748 143 L CB -0.229 41.492 42.059 -0.563 0.000 0.891 143 L HN 0.113 nan 8.230 nan 0.000 0.431 144 I N -0.491 119.985 120.570 -0.156 0.000 2.202 144 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 144 I C 1.973 178.061 176.117 -0.048 0.000 1.091 144 I CA 1.309 62.567 61.300 -0.070 0.000 1.368 144 I CB -0.519 37.473 38.000 -0.012 0.000 1.058 144 I HN 0.281 nan 8.210 nan 0.000 0.410 145 D N 0.675 121.040 120.400 -0.059 0.000 2.144 145 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 145 D C 2.086 178.360 176.300 -0.043 0.000 0.978 145 D CA 1.058 55.032 54.000 -0.044 0.000 0.833 145 D CB -0.199 40.572 40.800 -0.049 0.000 0.961 145 D HN 0.388 nan 8.370 nan 0.000 0.470 146 E N 0.372 120.538 120.200 -0.055 0.000 2.110 146 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 146 E C 1.542 178.124 176.600 -0.030 0.000 0.988 146 E CA 0.926 57.300 56.400 -0.043 0.000 0.804 146 E CB -0.008 29.663 29.700 -0.048 0.000 0.745 146 E HN 0.256 nan 8.360 nan 0.000 0.458 147 D N 0.400 120.779 120.400 -0.034 0.000 2.104 147 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 147 D C 1.925 178.228 176.300 0.006 0.000 0.994 147 D CA 0.764 54.756 54.000 -0.013 0.000 0.830 147 D CB 0.054 40.844 40.800 -0.017 0.000 0.959 147 D HN 0.031 nan 8.370 nan 0.000 0.452 148 L N 0.408 121.632 121.223 0.002 0.000 2.027 148 L HA 0.048 4.387 4.340 -0.000 0.000 0.206 148 L C 2.157 179.017 176.870 -0.017 0.000 1.074 148 L CA 2.167 57.013 54.840 0.011 0.000 0.745 148 L CB -1.062 40.999 42.059 0.003 0.000 0.898 148 L HN 0.093 nan 8.230 nan 0.000 0.433 149 A N -0.468 122.334 122.820 -0.030 0.000 1.933 149 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 149 A C 2.061 179.624 177.584 -0.035 0.000 1.175 149 A CA 1.858 53.868 52.037 -0.046 0.000 0.628 149 A CB -0.766 18.211 19.000 -0.038 0.000 0.814 149 A HN 0.614 nan 8.150 nan 0.000 0.444 150 N N 0.611 119.304 118.700 -0.013 0.000 2.270 150 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 150 N C 0.464 175.990 175.510 0.026 0.000 1.016 150 N CA 0.374 53.425 53.050 0.001 0.000 0.870 150 N CB -0.491 37.998 38.487 0.003 0.000 0.979 150 N HN 0.435 nan 8.380 nan 0.000 0.431 156 D N 1.509 121.990 120.400 0.135 0.000 2.144 156 D HA -0.036 4.604 4.640 -0.000 0.000 0.200 156 D C 2.192 178.550 176.300 0.096 0.000 0.978 156 D CA 0.873 54.934 54.000 0.102 0.000 0.833 156 D CB -0.049 40.786 40.800 0.058 0.000 0.961 156 D HN 0.194 nan 8.370 nan 0.000 0.470 157 N N 0.429 119.178 118.700 0.083 0.000 2.084 157 N HA -0.099 4.641 4.740 -0.000 0.000 0.190 157 N C 1.921 177.500 175.510 0.114 0.000 1.030 157 N CA 1.456 54.555 53.050 0.081 0.000 0.849 157 N CB -0.712 37.803 38.487 0.046 0.000 1.012 157 N HN 0.260 nan 8.380 nan 0.000 0.423 158 G N 0.221 109.085 108.800 0.106 0.000 2.402 158 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 158 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 158 G C 1.633 176.638 174.900 0.175 0.000 1.162 158 G CA 1.071 46.248 45.100 0.130 0.000 0.777 158 G HN 0.452 nan 8.290 nan 0.000 0.539 159 A N 0.864 123.779 122.820 0.157 0.000 1.877 159 A HA -0.010 4.309 4.320 -0.000 0.000 0.216 159 A C 2.207 179.882 177.584 0.151 0.000 1.186 159 A CA 2.133 54.269 52.037 0.164 0.000 0.620 159 A CB -0.443 18.649 19.000 0.153 0.000 0.822 159 A HN 0.407 nan 8.150 nan 0.000 0.443 160 K N -1.849 118.632 120.400 0.135 0.000 2.057 160 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 160 K C 1.948 178.612 176.600 0.108 0.000 1.049 160 K CA 1.761 58.112 56.287 0.108 0.000 0.931 160 K CB -0.422 32.136 32.500 0.097 0.000 0.714 160 K HN 0.488 nan 8.250 nan 0.000 0.440 161 Y N 1.253 121.575 120.300 0.037 0.000 2.097 161 Y HA -0.263 4.287 4.550 -0.000 0.000 0.282 161 Y C 2.024 177.930 175.900 0.010 0.000 1.152 161 Y CA 1.778 59.890 58.100 0.021 0.000 1.136 161 Y CB -0.370 38.100 38.460 0.017 0.000 0.975 161 Y HN 0.152 nan 8.280 nan 0.000 0.498 162 L N -0.035 121.244 121.223 0.095 0.000 2.056 162 L HA -0.185 4.154 4.340 -0.000 0.000 0.207 162 L C 2.114 178.925 176.870 -0.099 0.000 1.078 162 L CA 1.575 56.399 54.840 -0.027 0.000 0.749 162 L CB -0.915 41.172 42.059 0.045 0.000 0.901 162 L HN 0.276 nan 8.230 nan 0.000 0.433 163 I N -0.052 120.522 120.570 0.006 0.000 2.286 163 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 163 I C 2.114 178.210 176.117 -0.035 0.000 1.115 163 I CA 1.279 62.597 61.300 0.031 0.000 1.392 163 I CB -1.443 36.617 38.000 0.100 0.000 1.065 163 I HN 0.323 nan 8.210 nan 0.000 0.418 164 D N 0.594 120.943 120.400 -0.085 0.000 2.117 164 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 164 D C 2.449 178.645 176.300 -0.174 0.000 0.982 164 D CA 0.877 54.806 54.000 -0.118 0.000 0.828 164 D CB -0.159 40.558 40.800 -0.138 0.000 0.967 164 D HN 0.114 nan 8.370 nan 0.000 0.464 165 V N 0.907 120.646 119.914 -0.291 0.000 2.358 165 V HA -0.191 3.928 4.120 -0.000 0.000 0.246 165 V C 2.600 178.600 176.094 -0.157 0.000 1.047 165 V CA 1.086 63.217 62.300 -0.281 0.000 1.035 165 V CB -0.407 31.183 31.823 -0.388 0.000 0.658 165 V HN 0.196 nan 8.190 nan 0.000 0.452 166 L N -0.708 120.431 121.223 -0.140 0.000 2.046 166 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 166 L C 2.676 179.563 176.870 0.028 0.000 1.077 166 L CA 1.647 56.450 54.840 -0.061 0.000 0.747 166 L CB -0.613 41.400 42.059 -0.077 0.000 0.896 166 L HN 0.363 nan 8.230 nan 0.000 0.432 167 Q N 0.013 119.816 119.800 0.005 0.000 2.050 167 Q HA -0.277 4.062 4.340 -0.000 0.000 0.202 167 Q C 2.260 178.257 176.000 -0.004 0.000 0.980 167 Q CA 1.737 57.547 55.803 0.012 0.000 0.840 167 Q CB -0.098 28.639 28.738 -0.001 0.000 0.898 167 Q HN 0.336 nan 8.270 nan 0.000 0.424 168 K N 0.579 120.960 120.400 -0.030 0.000 2.103 168 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 168 K C 0.790 177.381 176.600 -0.016 0.000 1.048 168 K CA 1.646 57.914 56.287 -0.032 0.000 0.930 168 K CB 0.142 32.608 32.500 -0.057 0.000 0.716 168 K HN 0.095 nan 8.250 nan 0.000 0.444 169 D N -0.939 119.454 120.400 -0.012 0.000 2.349 169 D HA 0.079 4.719 4.640 -0.000 0.000 0.224 169 D C 0.729 177.056 176.300 0.044 0.000 1.029 169 D CA 0.922 54.925 54.000 0.006 0.000 0.879 169 D CB 0.581 41.374 40.800 -0.011 0.000 0.906 169 D HN 0.509 nan 8.370 nan 0.000 0.528 170 G N 0.834 109.662 108.800 0.046 0.000 2.143 170 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.249 170 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.249 170 G C 0.051 175.000 174.900 0.082 0.000 0.981 170 G CA -0.252 44.875 45.100 0.045 0.000 0.665 170 G HN 0.360 nan 8.290 nan 0.000 0.528 171 F N 1.411 121.344 119.950 -0.028 0.000 2.411 171 F HA 0.621 5.148 4.527 -0.000 0.000 0.355 171 F C 1.114 176.919 175.800 0.010 0.000 1.117 171 F CA -0.550 57.441 58.000 -0.014 0.000 1.139 171 F CB 0.816 39.791 39.000 -0.041 0.000 1.120 171 F HN -0.016 nan 8.300 nan 0.000 0.493 172 K N 3.872 123.876 120.400 -0.659 0.000 2.501 172 K HA 0.204 4.524 4.320 -0.000 0.000 0.204 172 K C -0.794 175.572 176.600 -0.390 0.000 1.067 172 K CA -0.303 55.773 56.287 -0.352 0.000 1.060 172 K CB 0.644 33.026 32.500 -0.197 0.000 0.873 172 K HN 0.509 nan 8.250 nan 0.000 0.540 173 D N 1.190 121.133 120.400 -0.761 0.000 2.666 173 D HA 0.177 4.817 4.640 -0.000 0.000 0.252 173 D C -0.245 176.075 176.300 0.033 0.000 1.143 173 D CA -0.559 53.223 54.000 -0.363 0.000 1.096 173 D CB 0.825 41.388 40.800 -0.395 0.000 1.260 173 D HN -0.088 nan 8.370 nan 0.000 0.633 174 E N 0.012 120.282 120.200 0.116 0.000 2.360 174 E HA 0.305 4.655 4.350 -0.000 0.000 0.269 174 E C -0.684 176.164 176.600 0.414 0.000 1.022 174 E CA 0.149 56.656 56.400 0.177 0.000 0.887 174 E CB 0.531 30.283 29.700 0.087 0.000 0.990 174 E HN 0.230 nan 8.360 nan 0.000 0.426 175 F N 0.087 120.203 119.950 0.276 0.000 2.620 175 F HA 0.802 5.329 4.527 -0.000 0.000 0.320 175 F C -0.792 175.069 175.800 0.102 0.000 1.069 175 F CA -1.191 56.920 58.000 0.185 0.000 0.953 175 F CB 0.961 40.012 39.000 0.086 0.000 1.322 175 F HN 0.339 nan 8.300 nan 0.000 0.479 176 A N 0.966 123.934 122.820 0.248 0.000 2.322 176 A HA 0.908 5.228 4.320 -0.000 0.000 0.327 176 A C -0.860 176.859 177.584 0.225 0.000 1.134 176 A CA -0.338 51.775 52.037 0.127 0.000 0.831 176 A CB 1.568 20.607 19.000 0.065 0.000 1.288 176 A HN 1.750 nan 8.150 nan 0.000 0.472 177 V N -1.085 118.907 119.914 0.130 0.000 2.914 177 V HA 0.800 4.920 4.120 -0.000 0.000 0.314 177 V C -0.716 175.406 176.094 0.046 0.000 1.084 177 V CA -0.843 61.528 62.300 0.117 0.000 0.963 177 V CB 1.269 33.180 31.823 0.146 0.000 1.025 177 V HN 0.774 nan 8.190 nan 0.000 0.432 178 L N 2.673 123.916 121.223 0.033 0.000 2.343 178 L HA 0.838 5.178 4.340 -0.000 0.000 0.275 178 L C 0.365 177.238 176.870 0.005 0.000 1.056 178 L CA 0.093 54.939 54.840 0.010 0.000 0.804 178 L CB 1.881 43.944 42.059 0.005 0.000 1.203 178 L HN 1.027 nan 8.230 nan 0.000 0.440 179 T N 2.488 117.037 114.554 -0.008 0.000 2.816 179 T HA 0.648 4.998 4.350 -0.000 0.000 0.299 179 T C -1.575 173.114 174.700 -0.018 0.000 1.230 179 T CA -0.404 61.689 62.100 -0.012 0.000 1.007 179 T CB 1.617 70.474 68.868 -0.018 0.000 1.289 179 T HN 0.487 nan 8.240 nan 0.000 0.508 180 I N 1.398 121.956 120.570 -0.019 0.000 2.865 180 I HA 0.622 4.792 4.170 -0.000 0.000 0.302 180 I C 0.358 176.461 176.117 -0.024 0.000 1.140 180 I CA -0.184 61.104 61.300 -0.021 0.000 1.021 180 I CB 1.610 39.600 38.000 -0.016 0.000 1.233 180 I HN 1.144 nan 8.210 nan 0.000 0.427 181 C N 3.496 122.781 119.300 -0.025 0.000 0.168 181 C HA -0.224 4.236 4.460 -0.000 0.000 0.017 181 C C -0.525 174.445 174.990 -0.033 0.000 0.171 181 C CA 0.198 59.200 59.018 -0.028 0.000 0.499 181 C CB -1.222 26.503 27.740 -0.025 0.000 3.212 181 C HN 1.022 nan 8.230 nan 0.000 1.118 182 N N 0.272 118.952 118.700 -0.034 0.000 2.410 182 N HA 0.504 5.243 4.740 -0.000 0.000 0.287 182 N C -0.169 175.319 175.510 -0.036 0.000 1.044 182 N CA 0.514 53.540 53.050 -0.040 0.000 0.881 182 N CB 1.647 40.109 38.487 -0.042 0.000 1.405 182 N HN 0.977 nan 8.380 nan 0.000 0.490 183 T N -0.180 114.350 114.554 -0.040 0.000 3.337 183 T HA 0.338 4.688 4.350 -0.000 0.000 0.299 183 T C 0.796 175.469 174.700 -0.045 0.000 0.998 183 T CA -0.424 61.655 62.100 -0.035 0.000 0.948 183 T CB 0.352 69.201 68.868 -0.031 0.000 1.170 183 T HN 0.383 nan 8.240 nan 0.000 0.508 184 G N 1.315 110.083 108.800 -0.054 0.000 2.829 184 G HA2 0.417 4.377 3.960 -0.000 0.000 0.173 184 G HA3 0.417 4.377 3.960 -0.000 0.000 0.173 184 G C 0.969 175.846 174.900 -0.037 0.000 1.476 184 G CA -0.118 44.941 45.100 -0.069 0.000 1.072 184 G HN 0.225 nan 8.290 nan 0.000 0.577 185 S N -0.332 115.350 115.700 -0.030 0.000 2.423 185 S HA -0.019 4.451 4.470 -0.000 0.000 0.231 185 S C 2.324 176.926 174.600 0.002 0.000 1.014 185 S CA 0.511 58.714 58.200 0.005 0.000 0.965 185 S CB -0.257 62.954 63.200 0.018 0.000 0.785 185 S HN 0.325 nan 8.310 nan 0.000 0.495 186 L N 0.591 121.805 121.223 -0.015 0.000 2.376 186 L HA 0.059 4.399 4.340 -0.000 0.000 0.219 186 L C 2.229 179.088 176.870 -0.018 0.000 1.133 186 L CA 0.785 55.614 54.840 -0.018 0.000 0.816 186 L CB -0.341 41.697 42.059 -0.034 0.000 0.933 186 L HN 0.304 nan 8.230 nan 0.000 0.449 187 A N -1.054 121.755 122.820 -0.018 0.000 2.348 187 A HA 0.206 4.526 4.320 -0.000 0.000 0.224 187 A C 1.008 178.586 177.584 -0.009 0.000 1.227 187 A CA 0.751 52.777 52.037 -0.018 0.000 0.885 187 A CB -0.168 18.818 19.000 -0.022 0.000 0.933 187 A HN 0.399 nan 8.150 nan 0.000 0.506 188 T N -4.692 109.863 114.554 0.001 0.000 2.590 188 T HA 0.350 4.700 4.350 -0.000 0.000 0.282 188 T C 1.019 175.730 174.700 0.018 0.000 0.989 188 T CA 0.482 62.588 62.100 0.009 0.000 1.091 188 T CB 0.567 69.448 68.868 0.021 0.000 1.460 188 T HN 0.394 nan 8.240 nan 0.000 0.499 189 S N -0.627 115.088 115.700 0.024 0.000 2.522 189 S HA 0.499 4.969 4.470 -0.000 0.000 0.227 189 S C 1.178 175.809 174.600 0.050 0.000 0.986 189 S CA 0.316 58.535 58.200 0.032 0.000 0.929 189 S CB -1.000 62.212 63.200 0.020 0.000 0.769 189 S HN 2.049 nan 8.310 nan 0.000 0.529 190 G N -0.889 107.949 108.800 0.064 0.000 2.326 190 G HA2 0.295 4.254 3.960 -0.000 0.000 0.478 190 G HA3 0.295 4.254 3.960 -0.000 0.000 0.478 190 G C -0.420 174.586 174.900 0.177 0.000 1.551 190 G CA -0.170 44.988 45.100 0.097 0.000 0.946 190 G HN 0.621 nan 8.290 nan 0.000 0.671 191 Y N -0.167 120.139 120.300 0.010 0.000 2.736 191 Y HA -0.147 4.403 4.550 -0.000 0.000 0.480 191 Y C 2.131 178.038 175.900 0.011 0.000 1.192 191 Y CA 4.429 62.537 58.100 0.013 0.000 2.762 191 Y CB -1.120 37.349 38.460 0.015 0.000 1.005 191 Y HN 3.046 nan 8.280 nan 0.000 0.560 192 G N -1.508 107.355 108.800 0.105 0.000 2.660 192 G HA2 0.124 4.084 3.960 -0.000 0.000 0.247 192 G HA3 0.124 4.084 3.960 -0.000 0.000 0.247 192 G C 0.423 175.344 174.900 0.035 0.000 1.328 192 G CA 0.727 45.836 45.100 0.016 0.000 0.884 192 G HN 1.269 nan 8.290 nan 0.000 0.531 193 T N -2.738 111.818 114.554 0.002 0.000 3.610 193 T HA 0.614 4.964 4.350 -0.000 0.000 0.209 193 T C 2.640 177.342 174.700 0.003 0.000 0.889 193 T CA 2.201 64.313 62.100 0.021 0.000 1.469 193 T CB -0.619 68.257 68.868 0.013 0.000 1.557 193 T HN 2.125 nan 8.240 nan 0.000 0.431 194 A N 0.941 123.756 122.820 -0.009 0.000 1.908 194 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 194 A C 2.351 179.916 177.584 -0.031 0.000 1.181 194 A CA 1.748 53.779 52.037 -0.010 0.000 0.627 194 A CB -1.158 17.836 19.000 -0.011 0.000 0.818 194 A HN 0.489 nan 8.150 nan 0.000 0.445 195 L N -0.183 121.001 121.223 -0.066 0.000 2.217 195 L HA 0.067 4.407 4.340 -0.000 0.000 0.211 195 L C 2.362 179.109 176.870 -0.205 0.000 1.107 195 L CA 1.657 56.429 54.840 -0.114 0.000 0.783 195 L CB -0.718 41.266 42.059 -0.125 0.000 0.919 195 L HN 0.318 nan 8.230 nan 0.000 0.442 196 G N -1.207 107.460 108.800 -0.221 0.000 2.418 196 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 196 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 196 G C 1.522 176.382 174.900 -0.066 0.000 1.158 196 G CA 0.998 45.883 45.100 -0.359 0.000 0.771 196 G HN 0.283 nan 8.290 nan 0.000 0.545 197 V N 1.063 120.994 119.914 0.029 0.000 2.407 197 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 197 V C 2.763 178.907 176.094 0.083 0.000 1.055 197 V CA 1.501 63.854 62.300 0.089 0.000 1.049 197 V CB -0.349 31.524 31.823 0.083 0.000 0.662 197 V HN 0.393 nan 8.190 nan 0.000 0.455 198 I N -0.554 120.033 120.570 0.029 0.000 2.252 198 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 198 I C 2.756 178.911 176.117 0.063 0.000 1.102 198 I CA 1.496 62.821 61.300 0.042 0.000 1.385 198 I CB -0.352 37.642 38.000 -0.011 0.000 1.064 198 I HN 0.205 nan 8.210 nan 0.000 0.414 199 R N 0.205 120.688 120.500 -0.027 0.000 2.083 199 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 199 R C 2.501 178.913 176.300 0.188 0.000 1.137 199 R CA 1.799 57.913 56.100 0.024 0.000 0.951 199 R CB -0.432 29.706 30.300 -0.271 0.000 0.851 199 R HN 0.245 nan 8.270 nan 0.000 0.434 200 S N 1.095 116.923 115.700 0.213 0.000 2.368 200 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 200 S C 1.955 176.660 174.600 0.175 0.000 1.030 200 S CA 1.069 59.409 58.200 0.233 0.000 0.999 200 S CB -0.212 63.130 63.200 0.236 0.000 0.844 200 S HN 0.198 nan 8.310 nan 0.000 0.459 201 L N 0.188 121.519 121.223 0.180 0.000 2.079 201 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 201 L C 2.358 179.338 176.870 0.183 0.000 1.081 201 L CA 1.330 56.278 54.840 0.181 0.000 0.752 201 L CB -0.387 41.797 42.059 0.207 0.000 0.896 201 L HN 0.555 nan 8.230 nan 0.000 0.433 202 W N 1.434 122.738 121.300 0.006 0.000 2.381 202 W HA -0.195 4.465 4.660 -0.000 0.000 0.301 202 W C 2.288 178.810 176.519 0.005 0.000 1.205 202 W CA 1.171 58.506 57.345 -0.017 0.000 1.285 202 W CB 0.077 29.523 29.460 -0.024 0.000 1.133 202 W HN 0.093 nan 8.180 nan 0.000 0.521 203 K N 0.253 120.651 120.400 -0.003 0.000 2.057 203 K HA -0.253 4.067 4.320 -0.000 0.000 0.207 203 K C 1.569 178.078 176.600 -0.151 0.000 1.049 203 K CA 2.115 58.334 56.287 -0.112 0.000 0.931 203 K CB -0.571 31.946 32.500 0.027 0.000 0.714 203 K HN 0.105 nan 8.250 nan 0.000 0.440 204 D N 0.337 120.697 120.400 -0.067 0.000 2.104 204 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 204 D C 1.993 178.213 176.300 -0.134 0.000 0.994 204 D CA 1.599 55.564 54.000 -0.058 0.000 0.830 204 D CB -0.074 40.739 40.800 0.023 0.000 0.959 204 D HN 0.002 nan 8.370 nan 0.000 0.452 205 S N -1.096 114.486 115.700 -0.195 0.000 2.383 205 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 205 S C 2.060 176.401 174.600 -0.432 0.000 1.030 205 S CA 0.840 58.872 58.200 -0.280 0.000 1.002 205 S CB -0.446 62.593 63.200 -0.269 0.000 0.829 205 S HN 0.369 nan 8.310 nan 0.000 0.467 206 L N 0.850 121.700 121.223 -0.622 0.000 2.201 206 L HA -0.010 4.330 4.340 -0.000 0.000 0.212 206 L C 2.710 179.413 176.870 -0.279 0.000 1.105 206 L CA 1.049 55.566 54.840 -0.539 0.000 0.775 206 L CB -0.521 41.190 42.059 -0.580 0.000 0.913 206 L HN 0.411 nan 8.230 nan 0.000 0.440 207 A N -0.495 122.197 122.820 -0.213 0.000 2.209 207 A HA -0.100 4.220 4.320 -0.000 0.000 0.212 207 A C 2.108 179.632 177.584 -0.100 0.000 1.158 207 A CA 1.094 53.055 52.037 -0.127 0.000 0.742 207 A CB -0.108 18.837 19.000 -0.092 0.000 0.790 207 A HN 0.371 nan 8.150 nan 0.000 0.472 208 K N -1.565 118.766 120.400 -0.116 0.000 2.403 208 K HA 0.016 4.335 4.320 -0.000 0.000 0.199 208 K C 2.133 178.687 176.600 -0.077 0.000 1.199 208 K CA 0.945 57.184 56.287 -0.079 0.000 0.924 208 K CB 0.088 32.551 32.500 -0.061 0.000 1.137 208 K HN 0.501 nan 8.250 nan 0.000 0.510 209 T N 0.347 114.838 114.554 -0.104 0.000 2.639 209 T HA -0.180 4.170 4.350 -0.000 0.000 0.261 209 T C 1.786 176.449 174.700 -0.062 0.000 1.053 209 T CA 1.427 63.479 62.100 -0.080 0.000 1.158 209 T CB -0.584 68.226 68.868 -0.096 0.000 0.863 209 T HN -0.067 nan 8.240 nan 0.000 0.413 210 D N 1.532 121.888 120.400 -0.074 0.000 2.220 210 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 210 D C 1.136 177.409 176.300 -0.045 0.000 1.001 210 D CA 1.082 55.049 54.000 -0.055 0.000 0.875 210 D CB -0.284 40.477 40.800 -0.065 0.000 0.921 210 D HN 0.430 nan 8.370 nan 0.000 0.454 211 K N 0.000 120.370 120.400 -0.050 0.000 2.780 211 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 211 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 211 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543