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 1uz8_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LVQPGGSQKL ScAASGFDFS GYWMSWVRQA PGKGLEWIGE DATA SEQUENCE IPDSSTINYT PSLKDKFIIS RDNAKNTLYL QVRSEDTALY YcARETGTRF DATA SEQUENCE DYWGQGTTLT VSSATTTAPS VYPLVPGXXX XXGSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKTELIKRI EPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.599 176.600 -0.002 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 1 E CB 0.000 29.707 29.700 0.011 0.000 0.812 2 V N 2.287 122.159 119.914 -0.070 0.000 2.485 2 V HA 0.137 4.257 4.120 0.001 0.000 0.287 2 V C 0.250 176.279 176.094 -0.108 0.000 1.022 2 V CA 0.614 62.850 62.300 -0.107 0.000 1.067 2 V CB 0.761 32.309 31.823 -0.457 0.000 0.967 2 V HN 0.105 nan 8.190 nan 0.000 0.479 3 K N 5.684 126.148 120.400 0.107 0.000 2.427 3 K HA 0.672 4.993 4.320 0.001 0.000 0.252 3 K C -1.737 175.022 176.600 0.265 0.000 0.931 3 K CA -0.785 55.614 56.287 0.188 0.000 0.793 3 K CB 1.897 34.462 32.500 0.109 0.000 1.211 3 K HN 0.571 nan 8.250 nan 0.000 0.426 4 L N 5.113 126.523 121.223 0.313 0.000 2.406 4 L HA 0.410 4.751 4.340 0.001 0.000 0.270 4 L C -1.162 175.790 176.870 0.136 0.000 0.982 4 L CA -0.954 54.016 54.840 0.217 0.000 0.843 4 L CB 1.691 43.903 42.059 0.254 0.000 1.225 4 L HN 0.397 nan 8.230 nan 0.000 0.412 5 L N 5.036 126.303 121.223 0.072 0.000 2.316 5 L HA 0.425 4.765 4.340 0.001 0.000 0.280 5 L C -0.058 176.842 176.870 0.050 0.000 1.006 5 L CA -0.319 54.558 54.840 0.062 0.000 0.836 5 L CB 1.658 43.742 42.059 0.040 0.000 1.221 5 L HN 0.606 nan 8.230 nan 0.000 0.418 6 E N 2.981 123.231 120.200 0.084 0.000 2.319 6 E HA 0.583 4.934 4.350 0.001 0.000 0.268 6 E C -0.443 176.212 176.600 0.090 0.000 1.050 6 E CA -0.421 56.053 56.400 0.124 0.000 0.878 6 E CB 1.922 31.761 29.700 0.233 0.000 1.066 6 E HN 0.461 nan 8.360 nan 0.000 0.406 7 S N -1.143 114.609 115.700 0.087 0.000 2.705 7 S HA 0.692 5.162 4.470 0.001 0.000 0.280 7 S C 0.552 175.158 174.600 0.010 0.000 1.174 7 S CA -0.337 57.883 58.200 0.034 0.000 0.823 7 S CB 1.333 64.543 63.200 0.018 0.000 1.162 7 S HN 1.188 nan 8.310 nan 0.000 0.487 8 G N -0.732 108.052 108.800 -0.025 0.000 2.159 8 G HA2 0.061 4.022 3.960 0.001 0.000 0.227 8 G HA3 0.061 4.022 3.960 0.001 0.000 0.227 8 G C 0.669 175.505 174.900 -0.106 0.000 0.986 8 G CA 0.248 45.312 45.100 -0.060 0.000 0.651 8 G HN 1.413 nan 8.290 nan 0.000 0.523 9 G N -0.928 107.817 108.800 -0.092 0.000 2.489 9 G HA2 0.790 4.751 3.960 0.001 0.000 0.271 9 G HA3 0.790 4.751 3.960 0.001 0.000 0.271 9 G C 1.043 175.887 174.900 -0.094 0.000 1.427 9 G CA 1.311 46.346 45.100 -0.109 0.000 1.057 9 G HN 1.900 nan 8.290 nan 0.000 0.532 10 G N -1.686 107.060 108.800 -0.091 0.000 2.253 10 G HA2 0.189 4.150 3.960 0.001 0.000 0.190 10 G HA3 0.189 4.150 3.960 0.001 0.000 0.190 10 G C -1.038 173.822 174.900 -0.066 0.000 1.274 10 G CA -0.017 45.032 45.100 -0.085 0.000 1.275 10 G HN 1.380 nan 8.290 nan 0.000 0.518 11 L N 0.094 121.295 121.223 -0.038 0.000 2.386 11 L HA 0.898 5.239 4.340 0.001 0.000 0.271 11 L C -0.737 176.133 176.870 -0.001 0.000 0.993 11 L CA -1.033 53.807 54.840 0.001 0.000 0.819 11 L CB 1.956 44.049 42.059 0.056 0.000 1.294 11 L HN 1.118 nan 8.230 nan 0.000 0.414 12 V N 3.563 123.480 119.914 0.005 0.000 3.049 12 V HA 0.509 4.630 4.120 0.001 0.000 0.309 12 V C -0.962 175.142 176.094 0.016 0.000 1.148 12 V CA -0.440 61.856 62.300 -0.007 0.000 0.990 12 V CB 2.523 34.319 31.823 -0.046 0.000 1.039 12 V HN 0.889 nan 8.190 nan 0.000 0.430 13 Q N 5.165 124.972 119.800 0.011 0.000 2.306 13 Q HA 0.460 4.800 4.340 0.001 0.000 0.241 13 Q C -2.531 173.477 176.000 0.013 0.000 0.948 13 Q CA -1.540 54.274 55.803 0.019 0.000 0.886 13 Q CB 0.643 29.389 28.738 0.013 0.000 1.227 13 Q HN 0.504 nan 8.270 nan 0.000 0.457 14 P HA 0.003 nan 4.420 nan 0.000 0.262 14 P C 0.421 177.728 177.300 0.011 0.000 1.182 14 P CA 1.254 64.366 63.100 0.020 0.000 0.761 14 P CB 0.454 32.167 31.700 0.022 0.000 0.795 15 G N 1.777 110.584 108.800 0.011 0.000 2.217 15 G HA2 -0.160 3.801 3.960 0.001 0.000 0.246 15 G HA3 -0.160 3.801 3.960 0.001 0.000 0.246 15 G C 0.624 175.521 174.900 -0.006 0.000 0.990 15 G CA -0.127 44.977 45.100 0.005 0.000 0.627 15 G HN 0.882 nan 8.290 nan 0.000 0.522 16 G N -0.356 108.436 108.800 -0.012 0.000 2.621 16 G HA2 0.596 4.557 3.960 0.001 0.000 0.271 16 G HA3 0.596 4.557 3.960 0.001 0.000 0.271 16 G C -0.003 174.867 174.900 -0.050 0.000 1.236 16 G CA 0.737 45.820 45.100 -0.029 0.000 0.958 16 G HN 0.942 nan 8.290 nan 0.000 0.512 17 S N -1.109 114.549 115.700 -0.070 0.000 2.568 17 S HA 0.648 5.119 4.470 0.001 0.000 0.293 17 S C -0.692 173.827 174.600 -0.135 0.000 1.089 17 S CA -0.474 57.662 58.200 -0.107 0.000 0.945 17 S CB 2.056 65.200 63.200 -0.093 0.000 1.077 17 S HN 0.655 nan 8.310 nan 0.000 0.485 18 Q N 1.223 120.903 119.800 -0.199 0.000 2.340 18 Q HA 0.499 4.840 4.340 0.001 0.000 0.276 18 Q C -1.775 174.061 176.000 -0.272 0.000 1.048 18 Q CA -0.515 55.155 55.803 -0.222 0.000 0.832 18 Q CB 1.658 30.239 28.738 -0.262 0.000 1.373 18 Q HN 0.546 nan 8.270 nan 0.000 0.409 19 K N 3.943 124.213 120.400 -0.217 0.000 2.358 19 K HA 0.547 4.868 4.320 0.001 0.000 0.260 19 K C -1.223 175.269 176.600 -0.181 0.000 0.956 19 K CA -0.444 55.723 56.287 -0.200 0.000 0.834 19 K CB 0.725 33.153 32.500 -0.120 0.000 1.102 19 K HN 0.676 nan 8.250 nan 0.000 0.431 20 L N 1.981 123.041 121.223 -0.271 0.000 2.360 20 L HA 0.510 4.850 4.340 0.001 0.000 0.271 20 L C -0.081 176.806 176.870 0.029 0.000 1.057 20 L CA -0.818 53.891 54.840 -0.220 0.000 0.803 20 L CB 1.908 43.660 42.059 -0.510 0.000 1.207 20 L HN 0.600 nan 8.230 nan 0.000 0.445 21 S N -0.072 115.718 115.700 0.150 0.000 2.599 21 S HA 0.562 5.032 4.470 0.001 0.000 0.287 21 S C -1.380 173.343 174.600 0.205 0.000 1.105 21 S CA -0.578 57.717 58.200 0.159 0.000 0.899 21 S CB 2.189 65.437 63.200 0.079 0.000 1.100 21 S HN 0.717 nan 8.310 nan 0.000 0.482 22 c N 2.602 121.214 118.600 0.019 0.000 2.522 22 c HA 0.800 5.371 4.570 0.001 0.000 0.344 22 c C -0.266 173.707 174.090 -0.195 0.000 1.104 22 c CA -0.399 55.896 56.329 -0.056 0.000 1.317 22 c CB -0.832 41.564 42.510 -0.190 0.000 1.896 22 c HN 0.976 nan 8.230 nan 0.000 0.443 23 A N 4.745 127.473 122.820 -0.154 0.000 2.260 23 A HA 0.804 5.124 4.320 0.001 0.000 0.308 23 A C 0.297 177.768 177.584 -0.189 0.000 1.254 23 A CA 0.195 52.098 52.037 -0.224 0.000 0.874 23 A CB 0.579 19.488 19.000 -0.152 0.000 1.153 23 A HN 1.853 nan 8.150 nan 0.000 0.527 24 A N 2.445 125.071 122.820 -0.323 0.000 2.312 24 A HA 0.807 5.128 4.320 0.001 0.000 0.328 24 A C 0.255 177.641 177.584 -0.330 0.000 1.158 24 A CA -0.340 51.562 52.037 -0.225 0.000 0.821 24 A CB 0.844 19.721 19.000 -0.206 0.000 1.170 24 A HN 0.895 nan 8.150 nan 0.000 0.490 25 S N -0.840 114.728 115.700 -0.220 0.000 2.588 25 S HA 0.686 5.157 4.470 0.001 0.000 0.275 25 S C 0.517 175.054 174.600 -0.106 0.000 1.130 25 S CA 0.262 58.342 58.200 -0.199 0.000 0.855 25 S CB 1.764 64.919 63.200 -0.075 0.000 1.116 25 S HN 2.387 nan 8.310 nan 0.000 0.472 26 G N 1.031 109.780 108.800 -0.085 0.000 2.147 26 G HA2 -0.185 3.775 3.960 0.001 0.000 0.244 26 G HA3 -0.185 3.775 3.960 0.001 0.000 0.244 26 G C -0.229 174.784 174.900 0.189 0.000 1.005 26 G CA 0.892 46.021 45.100 0.049 0.000 0.713 26 G HN 1.433 nan 8.290 nan 0.000 0.515 27 F N -3.087 116.843 119.950 -0.033 0.000 2.770 27 F HA 0.608 5.136 4.527 0.001 0.000 0.313 27 F C -0.895 174.939 175.800 0.056 0.000 1.154 27 F CA -1.695 56.292 58.000 -0.021 0.000 0.923 27 F CB 0.589 39.508 39.000 -0.136 0.000 1.301 27 F HN -0.044 nan 8.300 nan 0.000 0.449 28 D N 2.089 122.651 120.400 0.269 0.000 2.398 28 D HA 0.046 4.687 4.640 0.001 0.000 0.250 28 D C 0.801 177.305 176.300 0.340 0.000 1.287 28 D CA -0.004 54.117 54.000 0.201 0.000 0.992 28 D CB -0.092 40.817 40.800 0.182 0.000 1.071 28 D HN 0.576 nan 8.370 nan 0.000 0.514 29 F N 3.188 123.078 119.950 -0.099 0.000 2.154 29 F HA -0.259 4.269 4.527 0.002 0.000 0.301 29 F C 2.351 178.251 175.800 0.168 0.000 1.087 29 F CA 1.879 59.874 58.000 -0.008 0.000 1.274 29 F CB -0.245 38.609 39.000 -0.242 0.000 1.009 29 F HN 0.391 nan 8.300 nan 0.000 0.485 30 S N -0.750 115.004 115.700 0.089 0.000 2.537 30 S HA -0.009 4.462 4.470 0.001 0.000 0.240 30 S C 1.923 176.452 174.600 -0.118 0.000 0.981 30 S CA 0.756 58.931 58.200 -0.041 0.000 0.948 30 S CB -0.976 62.239 63.200 0.025 0.000 0.759 30 S HN 0.446 nan 8.310 nan 0.000 0.531 31 G N -0.837 107.915 108.800 -0.080 0.000 3.159 31 G HA2 0.414 4.375 3.960 0.001 0.000 0.232 31 G HA3 0.414 4.375 3.960 0.001 0.000 0.232 31 G C -0.354 174.214 174.900 -0.553 0.000 1.116 31 G CA -0.342 44.567 45.100 -0.318 0.000 0.767 31 G HN 0.496 nan 8.290 nan 0.000 0.547 32 Y N -1.489 118.697 120.300 -0.190 0.000 2.499 32 Y HA 0.562 5.113 4.550 0.002 0.000 0.347 32 Y C -0.471 175.363 175.900 -0.109 0.000 0.987 32 Y CA -1.897 56.136 58.100 -0.113 0.000 1.044 32 Y CB 1.068 39.458 38.460 -0.116 0.000 1.245 32 Y HN 0.051 nan 8.280 nan 0.000 0.461 33 W N 3.540 124.842 121.300 0.003 0.000 2.158 33 W HA 0.419 5.079 4.660 0.000 0.000 0.339 33 W C -0.392 176.108 176.519 -0.031 0.000 1.294 33 W CA -0.066 57.268 57.345 -0.018 0.000 1.231 33 W CB 0.306 29.780 29.460 0.024 0.000 1.143 33 W HN 0.126 nan 8.180 nan 0.000 0.571 34 M N 1.786 121.474 119.600 0.147 0.000 2.572 34 M HA 0.465 4.945 4.480 0.001 0.000 0.299 34 M C -0.662 175.635 176.300 -0.005 0.000 1.205 34 M CA -0.953 54.360 55.300 0.021 0.000 0.876 34 M CB 2.013 34.585 32.600 -0.047 0.000 1.728 34 M HN 0.296 nan 8.290 nan 0.000 0.458 35 S N 0.285 115.891 115.700 -0.155 0.000 2.588 35 S HA 0.735 5.206 4.470 0.001 0.000 0.275 35 S C -1.959 172.404 174.600 -0.395 0.000 1.130 35 S CA -0.728 57.376 58.200 -0.161 0.000 0.855 35 S CB 1.864 65.063 63.200 -0.001 0.000 1.116 35 S HN 0.642 nan 8.310 nan 0.000 0.472 36 W N 1.070 122.271 121.300 -0.164 0.000 2.587 36 W HA 0.717 5.378 4.660 0.001 0.000 0.324 36 W C -1.028 175.403 176.519 -0.147 0.000 1.040 36 W CA -0.533 56.750 57.345 -0.104 0.000 1.222 36 W CB 1.504 30.959 29.460 -0.008 0.000 1.381 36 W HN 0.356 nan 8.180 nan 0.000 0.483 37 V N 3.844 123.878 119.914 0.199 0.000 2.841 37 V HA 0.613 4.734 4.120 0.001 0.000 0.310 37 V C -0.324 175.932 176.094 0.271 0.000 1.090 37 V CA -1.347 61.071 62.300 0.197 0.000 0.930 37 V CB 1.950 33.831 31.823 0.098 0.000 1.014 37 V HN 0.601 nan 8.190 nan 0.000 0.425 38 R N 2.806 123.382 120.500 0.127 0.000 2.854 38 R HA 0.821 5.162 4.340 0.001 0.000 0.271 38 R C -1.042 175.274 176.300 0.027 0.000 0.996 38 R CA -0.930 55.088 56.100 -0.138 0.000 0.961 38 R CB 2.341 32.240 30.300 -0.668 0.000 1.182 38 R HN 0.652 nan 8.270 nan 0.000 0.479 39 Q N 1.879 121.654 119.800 -0.042 0.000 2.337 39 Q HA 0.454 4.795 4.340 0.001 0.000 0.264 39 Q C -1.199 174.786 176.000 -0.026 0.000 1.007 39 Q CA -0.543 55.297 55.803 0.061 0.000 0.727 39 Q CB 2.012 30.887 28.738 0.229 0.000 1.256 39 Q HN 0.838 nan 8.270 nan 0.000 0.467 40 A N 4.799 127.614 122.820 -0.009 0.000 2.425 40 A HA 0.442 4.763 4.320 0.001 0.000 0.242 40 A C -2.276 175.324 177.584 0.026 0.000 1.077 40 A CA -1.016 51.022 52.037 0.002 0.000 0.781 40 A CB -0.224 18.790 19.000 0.022 0.000 1.020 40 A HN 0.605 nan 8.150 nan 0.000 0.494 41 P HA 0.224 nan 4.420 nan 0.000 0.263 41 P C 0.906 178.237 177.300 0.051 0.000 1.195 41 P CA 1.836 64.961 63.100 0.042 0.000 0.762 41 P CB 0.433 32.164 31.700 0.053 0.000 0.799 42 G N 1.577 110.408 108.800 0.051 0.000 2.168 42 G HA2 -0.293 3.668 3.960 0.001 0.000 0.257 42 G HA3 -0.293 3.668 3.960 0.001 0.000 0.257 42 G C 0.232 175.160 174.900 0.047 0.000 0.997 42 G CA 0.421 45.550 45.100 0.050 0.000 0.708 42 G HN 0.575 nan 8.290 nan 0.000 0.520 43 K N -1.138 119.292 120.400 0.050 0.000 2.208 43 K HA 0.669 4.990 4.320 0.001 0.000 0.241 43 K C 1.177 177.813 176.600 0.060 0.000 1.087 43 K CA -0.380 55.937 56.287 0.050 0.000 0.883 43 K CB 1.082 33.611 32.500 0.047 0.000 1.360 43 K HN 0.235 nan 8.250 nan 0.000 0.496 44 G N 0.234 109.071 108.800 0.062 0.000 2.508 44 G HA2 0.401 4.362 3.960 0.001 0.000 0.278 44 G HA3 0.401 4.362 3.960 0.001 0.000 0.278 44 G C -0.805 174.158 174.900 0.106 0.000 1.389 44 G CA -0.659 44.485 45.100 0.073 0.000 1.050 44 G HN 0.327 nan 8.290 nan 0.000 0.522 45 L N -0.097 121.202 121.223 0.127 0.000 2.309 45 L HA 0.465 4.805 4.340 0.001 0.000 0.282 45 L C 0.065 177.048 176.870 0.189 0.000 1.036 45 L CA -0.346 54.611 54.840 0.195 0.000 0.806 45 L CB 1.728 43.925 42.059 0.232 0.000 1.220 45 L HN 0.570 nan 8.230 nan 0.000 0.429 46 E N 2.616 122.937 120.200 0.203 0.000 2.218 46 E HA 0.140 4.490 4.350 0.001 0.000 0.263 46 E C -1.571 175.193 176.600 0.272 0.000 0.879 46 E CA -0.798 55.724 56.400 0.202 0.000 0.762 46 E CB 1.290 31.066 29.700 0.127 0.000 1.166 46 E HN 0.480 nan 8.360 nan 0.000 0.415 47 W N 6.266 127.631 121.300 0.109 0.000 2.253 47 W HA 0.219 4.880 4.660 0.001 0.000 0.322 47 W C -0.055 176.543 176.519 0.132 0.000 1.342 47 W CA -0.004 57.409 57.345 0.112 0.000 1.218 47 W CB 0.544 30.058 29.460 0.089 0.000 1.205 47 W HN 0.674 nan 8.180 nan 0.000 0.551 48 I N 4.045 124.450 120.570 -0.276 0.000 2.729 48 I HA 0.381 4.552 4.170 0.001 0.000 0.256 48 I C 1.366 177.092 176.117 -0.652 0.000 1.115 48 I CA 0.800 61.966 61.300 -0.224 0.000 1.446 48 I CB -0.279 37.776 38.000 0.091 0.000 1.176 48 I HN 0.555 nan 8.210 nan 0.000 0.446 49 G N 0.669 108.758 108.800 -1.186 0.000 2.322 49 G HA2 0.415 4.376 3.960 0.001 0.000 0.295 49 G HA3 0.415 4.376 3.960 0.001 0.000 0.295 49 G C -1.895 172.582 174.900 -0.704 0.000 1.369 49 G CA -0.558 43.785 45.100 -1.262 0.000 0.821 49 G HN 0.197 nan 8.290 nan 0.000 0.536 50 E N -1.296 118.731 120.200 -0.290 0.000 2.433 50 E HA 0.807 5.158 4.350 0.001 0.000 0.278 50 E C -1.178 175.470 176.600 0.081 0.000 0.976 50 E CA -0.987 55.469 56.400 0.093 0.000 0.793 50 E CB 2.684 32.664 29.700 0.467 0.000 1.311 50 E HN 0.846 nan 8.360 nan 0.000 0.460 51 I N -0.279 120.359 120.570 0.113 0.000 3.550 51 I HA 0.381 4.552 4.170 0.001 0.000 0.307 51 I C -2.329 173.613 176.117 -0.292 0.000 1.178 51 I CA -2.433 58.832 61.300 -0.058 0.000 1.001 51 I CB 2.479 40.453 38.000 -0.044 0.000 1.360 51 I HN 0.365 nan 8.210 nan 0.000 0.477 52 P HA -0.002 nan 4.420 nan 0.000 0.216 52 P C -0.176 176.966 177.300 -0.263 0.000 1.156 52 P CA 1.141 64.009 63.100 -0.387 0.000 0.855 52 P CB -0.035 31.474 31.700 -0.320 0.000 0.786 53 D N -2.294 117.961 120.400 -0.242 0.000 2.388 53 D HA 0.105 4.746 4.640 0.001 0.000 0.221 53 D C 0.083 176.312 176.300 -0.119 0.000 1.133 53 D CA -0.379 53.535 54.000 -0.142 0.000 0.831 53 D CB -0.655 40.078 40.800 -0.112 0.000 0.962 53 D HN -0.194 nan 8.370 nan 0.000 0.502 54 S N -1.347 114.260 115.700 -0.155 0.000 3.261 54 S HA -0.268 4.202 4.470 0.001 0.000 0.287 54 S C 1.374 175.926 174.600 -0.079 0.000 1.281 54 S CA 1.050 59.192 58.200 -0.097 0.000 1.053 54 S CB -2.120 61.065 63.200 -0.025 0.000 1.251 54 S HN 0.649 nan 8.310 nan 0.000 0.659 55 S N -0.807 114.829 115.700 -0.107 0.000 2.489 55 S HA 0.200 4.671 4.470 0.001 0.000 0.228 55 S C 0.611 175.183 174.600 -0.048 0.000 0.995 55 S CA 0.599 58.762 58.200 -0.062 0.000 0.934 55 S CB 0.191 63.355 63.200 -0.060 0.000 0.771 55 S HN 0.461 nan 8.310 nan 0.000 0.522 56 T N 2.117 116.611 114.554 -0.100 0.000 2.879 56 T HA 0.673 5.024 4.350 0.001 0.000 0.290 56 T C -0.961 173.714 174.700 -0.043 0.000 0.993 56 T CA -0.499 61.578 62.100 -0.038 0.000 0.975 56 T CB 1.424 70.288 68.868 -0.006 0.000 0.981 56 T HN 0.236 nan 8.240 nan 0.000 0.439 57 I N 3.604 124.196 120.570 0.035 0.000 2.512 57 I HA 0.423 4.594 4.170 0.001 0.000 0.287 57 I C -0.779 175.341 176.117 0.006 0.000 1.069 57 I CA -0.954 60.336 61.300 -0.018 0.000 1.056 57 I CB 1.930 39.918 38.000 -0.019 0.000 1.229 57 I HN 0.425 nan 8.210 nan 0.000 0.429 58 N N 5.307 123.989 118.700 -0.031 0.000 2.314 58 N HA 0.577 5.318 4.740 0.001 0.000 0.304 58 N C -1.476 173.920 175.510 -0.191 0.000 1.073 58 N CA -0.557 52.553 53.050 0.099 0.000 0.822 58 N CB 2.427 41.136 38.487 0.369 0.000 1.280 58 N HN 0.373 nan 8.380 nan 0.000 0.489 59 Y N -0.495 119.877 120.300 0.119 0.000 2.570 59 Y HA 0.296 4.846 4.550 0.001 0.000 0.345 59 Y C 0.682 176.673 175.900 0.151 0.000 1.014 59 Y CA -0.762 57.315 58.100 -0.039 0.000 1.063 59 Y CB 1.336 39.787 38.460 -0.016 0.000 1.272 59 Y HN 0.264 nan 8.280 nan 0.000 0.477 60 T N 4.423 119.128 114.554 0.251 0.000 2.902 60 T HA 0.010 4.361 4.350 0.001 0.000 0.301 60 T C -1.754 173.057 174.700 0.184 0.000 1.012 60 T CA -0.714 61.575 62.100 0.316 0.000 1.151 60 T CB 0.543 69.557 68.868 0.243 0.000 0.946 60 T HN 0.443 nan 8.240 nan 0.000 0.542 61 P HA -0.180 nan 4.420 nan 0.000 0.216 61 P C 1.784 179.096 177.300 0.020 0.000 1.154 61 P CA 1.184 64.337 63.100 0.089 0.000 0.865 61 P CB -0.049 31.699 31.700 0.081 0.000 0.789 62 S N -1.968 113.737 115.700 0.008 0.000 2.469 62 S HA -0.081 4.390 4.470 0.001 0.000 0.238 62 S C 1.553 176.076 174.600 -0.129 0.000 0.998 62 S CA 0.983 59.156 58.200 -0.044 0.000 0.957 62 S CB -0.856 62.326 63.200 -0.030 0.000 0.764 62 S HN -0.034 nan 8.310 nan 0.000 0.514 63 L N 0.783 121.909 121.223 -0.162 0.000 2.701 63 L HA 0.445 4.786 4.340 0.001 0.000 0.238 63 L C 2.100 178.768 176.870 -0.338 0.000 1.106 63 L CA 0.455 55.079 54.840 -0.360 0.000 0.898 63 L CB -0.528 41.278 42.059 -0.422 0.000 1.188 63 L HN 0.273 nan 8.230 nan 0.000 0.508 64 K N -0.000 120.253 120.400 -0.244 0.000 2.209 64 K HA -0.145 4.176 4.320 0.001 0.000 0.204 64 K C 0.410 176.721 176.600 -0.482 0.000 1.048 64 K CA 1.321 57.336 56.287 -0.454 0.000 0.940 64 K CB 0.269 32.667 32.500 -0.170 0.000 0.729 64 K HN 0.257 nan 8.250 nan 0.000 0.451 65 D N -0.281 119.962 120.400 -0.261 0.000 2.349 65 D HA 0.019 4.660 4.640 0.001 0.000 0.214 65 D C 1.114 177.345 176.300 -0.116 0.000 1.063 65 D CA 0.388 54.283 54.000 -0.175 0.000 0.847 65 D CB 0.696 41.434 40.800 -0.103 0.000 0.933 65 D HN 0.175 nan 8.370 nan 0.000 0.513 66 K N -0.696 119.637 120.400 -0.110 0.000 2.367 66 K HA 0.105 4.425 4.320 0.001 0.000 0.198 66 K C -0.017 176.789 176.600 0.345 0.000 1.132 66 K CA 0.138 56.464 56.287 0.065 0.000 0.941 66 K CB 0.946 33.450 32.500 0.006 0.000 1.052 66 K HN -0.161 nan 8.250 nan 0.000 0.507 67 F N 0.993 120.860 119.950 -0.140 0.000 2.470 67 F HA 0.483 5.011 4.527 0.001 0.000 0.329 67 F C 0.049 175.813 175.800 -0.060 0.000 1.072 67 F CA -1.573 56.378 58.000 -0.080 0.000 0.989 67 F CB 1.007 40.001 39.000 -0.010 0.000 1.193 67 F HN -0.194 nan 8.300 nan 0.000 0.481 68 I N 3.595 124.284 120.570 0.198 0.000 2.447 68 I HA 0.369 4.539 4.170 0.001 0.000 0.287 68 I C -0.730 175.537 176.117 0.250 0.000 1.023 68 I CA -0.408 61.035 61.300 0.239 0.000 1.083 68 I CB 1.967 40.032 38.000 0.108 0.000 1.245 68 I HN 0.327 nan 8.210 nan 0.000 0.434 69 I N 5.686 126.467 120.570 0.352 0.000 2.385 69 I HA 0.448 4.619 4.170 0.001 0.000 0.294 69 I C 0.225 176.479 176.117 0.229 0.000 0.988 69 I CA 0.147 61.601 61.300 0.256 0.000 1.265 69 I CB 1.614 39.715 38.000 0.169 0.000 1.388 69 I HN 0.689 nan 8.210 nan 0.000 0.480 70 S N 5.998 121.869 115.700 0.286 0.000 2.688 70 S HA 0.826 5.296 4.470 0.001 0.000 0.275 70 S C -0.947 173.879 174.600 0.377 0.000 1.175 70 S CA -1.115 57.243 58.200 0.264 0.000 0.818 70 S CB 2.517 65.839 63.200 0.203 0.000 1.157 70 S HN 0.779 nan 8.310 nan 0.000 0.482 71 R N -0.207 120.500 120.500 0.344 0.000 2.680 71 R HA 0.674 5.014 4.340 0.001 0.000 0.269 71 R C -2.428 174.080 176.300 0.346 0.000 1.026 71 R CA -0.680 55.639 56.100 0.364 0.000 0.889 71 R CB 1.466 31.951 30.300 0.307 0.000 1.241 71 R HN 0.592 nan 8.270 nan 0.000 0.463 72 D N 1.338 121.942 120.400 0.340 0.000 2.420 72 D HA 0.226 4.867 4.640 0.001 0.000 0.255 72 D C -0.323 176.088 176.300 0.185 0.000 1.185 72 D CA -0.547 53.600 54.000 0.245 0.000 0.904 72 D CB 1.227 42.191 40.800 0.273 0.000 1.102 72 D HN 0.535 nan 8.370 nan 0.000 0.534 73 N N 2.223 121.052 118.700 0.216 0.000 2.166 73 N HA -0.124 4.616 4.740 0.001 0.000 0.186 73 N C 1.646 177.238 175.510 0.136 0.000 1.019 73 N CA 1.284 54.497 53.050 0.271 0.000 0.856 73 N CB -0.041 38.553 38.487 0.179 0.000 0.993 73 N HN 0.556 nan 8.380 nan 0.000 0.426 74 A N 1.001 123.863 122.820 0.070 0.000 1.933 74 A HA -0.085 4.236 4.320 0.001 0.000 0.218 74 A C 1.954 179.526 177.584 -0.021 0.000 1.175 74 A CA 1.218 53.269 52.037 0.023 0.000 0.628 74 A CB -0.143 18.870 19.000 0.021 0.000 0.814 74 A HN 0.147 nan 8.150 nan 0.000 0.444 75 K N -0.898 119.482 120.400 -0.033 0.000 2.426 75 K HA 0.068 4.388 4.320 0.001 0.000 0.193 75 K C -0.245 176.215 176.600 -0.234 0.000 1.028 75 K CA 0.342 56.577 56.287 -0.087 0.000 1.047 75 K CB -0.150 32.337 32.500 -0.021 0.000 0.821 75 K HN 0.640 nan 8.250 nan 0.000 0.513 76 N N 1.102 119.592 118.700 -0.350 0.000 2.747 76 N HA -0.126 4.615 4.740 0.001 0.000 0.249 76 N C -1.044 173.751 175.510 -1.190 0.000 1.107 76 N CA 0.462 53.030 53.050 -0.804 0.000 0.707 76 N CB -0.676 37.501 38.487 -0.517 0.000 1.054 76 N HN 0.091 nan 8.380 nan 0.000 0.555 77 T N 0.759 114.750 114.554 -0.938 0.000 2.876 77 T HA 0.596 4.947 4.350 0.001 0.000 0.289 77 T C -0.509 173.820 174.700 -0.618 0.000 1.014 77 T CA -0.551 61.089 62.100 -0.767 0.000 0.986 77 T CB 2.608 71.116 68.868 -0.600 0.000 1.021 77 T HN 0.190 nan 8.240 nan 0.000 0.458 78 L N 2.903 123.847 121.223 -0.466 0.000 2.334 78 L HA 0.744 5.085 4.340 0.001 0.000 0.276 78 L C -1.809 174.950 176.870 -0.186 0.000 1.014 78 L CA -0.519 54.245 54.840 -0.127 0.000 0.815 78 L CB 0.893 42.954 42.059 0.003 0.000 1.268 78 L HN 0.626 nan 8.230 nan 0.000 0.428 79 Y N 4.248 124.791 120.300 0.404 0.000 2.536 79 Y HA 0.723 5.273 4.550 0.001 0.000 0.347 79 Y C -0.980 175.072 175.900 0.254 0.000 1.000 79 Y CA -0.905 57.380 58.100 0.309 0.000 1.051 79 Y CB 1.994 40.526 38.460 0.120 0.000 1.259 79 Y HN 0.517 nan 8.280 nan 0.000 0.468 80 L N 2.677 123.887 121.223 -0.023 0.000 2.446 80 L HA 0.518 4.859 4.340 0.001 0.000 0.268 80 L C -1.138 175.509 176.870 -0.373 0.000 0.975 80 L CA -0.545 54.033 54.840 -0.437 0.000 0.848 80 L CB 1.626 42.867 42.059 -1.362 0.000 1.225 80 L HN 0.707 nan 8.230 nan 0.000 0.410 81 Q N 3.862 123.518 119.800 -0.239 0.000 2.230 81 Q HA 0.867 5.208 4.340 0.001 0.000 0.253 81 Q C -1.258 174.510 176.000 -0.387 0.000 0.919 81 Q CA -0.212 55.438 55.803 -0.255 0.000 0.908 81 Q CB 1.808 30.468 28.738 -0.132 0.000 1.245 81 Q HN 0.714 nan 8.270 nan 0.000 0.437 82 V N -0.022 119.915 119.914 0.039 0.000 3.216 82 V HA 0.667 4.788 4.120 0.001 0.000 0.273 82 V C -1.475 174.657 176.094 0.063 0.000 1.664 82 V CA -1.107 61.232 62.300 0.066 0.000 1.021 82 V CB 1.817 33.648 31.823 0.012 0.000 1.250 82 V HN 0.884 nan 8.190 nan 0.000 0.463 83 R N 0.548 121.099 120.500 0.085 0.000 2.867 83 R HA 0.679 5.019 4.340 0.001 0.000 0.268 83 R C 0.972 177.318 176.300 0.077 0.000 1.014 83 R CA -0.189 55.952 56.100 0.069 0.000 0.946 83 R CB 2.249 32.587 30.300 0.064 0.000 1.208 83 R HN 0.891 nan 8.270 nan 0.000 0.477 84 S N 1.295 117.034 115.700 0.066 0.000 2.387 84 S HA -0.178 4.293 4.470 0.001 0.000 0.230 84 S C 1.271 175.920 174.600 0.082 0.000 1.035 84 S CA 1.715 59.959 58.200 0.073 0.000 1.014 84 S CB -0.122 63.115 63.200 0.061 0.000 0.836 84 S HN 0.616 nan 8.310 nan 0.000 0.466 85 E N 1.210 121.456 120.200 0.077 0.000 2.463 85 E HA -0.143 4.208 4.350 0.001 0.000 0.201 85 E C 0.314 176.978 176.600 0.108 0.000 1.045 85 E CA 0.765 57.212 56.400 0.078 0.000 0.872 85 E CB -0.326 29.410 29.700 0.061 0.000 0.797 85 E HN 0.505 nan 8.360 nan 0.000 0.538 86 D N 1.377 121.864 120.400 0.145 0.000 2.339 86 D HA 0.010 4.651 4.640 0.001 0.000 0.217 86 D C -0.062 176.381 176.300 0.239 0.000 1.050 86 D CA 0.280 54.419 54.000 0.232 0.000 0.856 86 D CB 0.185 41.143 40.800 0.263 0.000 0.922 86 D HN 0.008 nan 8.370 nan 0.000 0.518 87 T N 1.617 116.262 114.554 0.152 0.000 2.829 87 T HA 0.399 4.750 4.350 0.001 0.000 0.293 87 T C 0.195 174.957 174.700 0.104 0.000 0.970 87 T CA 0.101 62.280 62.100 0.132 0.000 1.168 87 T CB 0.702 69.627 68.868 0.095 0.000 0.911 87 T HN 0.137 nan 8.240 nan 0.000 0.535 88 A N 3.405 126.298 122.820 0.122 0.000 2.567 88 A HA 0.599 4.920 4.320 0.001 0.000 0.291 88 A C -1.650 175.919 177.584 -0.025 0.000 1.048 88 A CA -0.911 51.099 52.037 -0.046 0.000 0.661 88 A CB 0.768 19.578 19.000 -0.316 0.000 1.288 88 A HN 0.646 nan 8.150 nan 0.000 0.424 89 L N 1.122 122.251 121.223 -0.155 0.000 2.281 89 L HA 0.630 4.970 4.340 0.001 0.000 0.285 89 L C -1.427 175.189 176.870 -0.424 0.000 1.074 89 L CA 0.076 54.786 54.840 -0.216 0.000 0.817 89 L CB -0.123 41.761 42.059 -0.291 0.000 1.168 89 L HN 0.508 nan 8.230 nan 0.000 0.434 90 Y N 5.234 125.389 120.300 -0.240 0.000 2.331 90 Y HA 0.453 5.004 4.550 0.001 0.000 0.338 90 Y C -0.773 175.122 175.900 -0.007 0.000 0.976 90 Y CA -0.174 57.886 58.100 -0.067 0.000 1.137 90 Y CB 0.857 39.325 38.460 0.013 0.000 1.172 90 Y HN 0.446 nan 8.280 nan 0.000 0.478 91 Y N 1.843 122.353 120.300 0.351 0.000 2.360 91 Y HA 0.463 5.013 4.550 0.001 0.000 0.337 91 Y C 0.223 176.140 175.900 0.028 0.000 1.039 91 Y CA -1.232 56.991 58.100 0.204 0.000 1.109 91 Y CB 1.236 39.804 38.460 0.179 0.000 1.201 91 Y HN 0.639 nan 8.280 nan 0.000 0.458 92 c N 2.957 121.515 118.600 -0.070 0.000 2.365 92 c HA 0.959 5.529 4.570 0.001 0.000 0.351 92 c C -0.138 173.719 174.090 -0.389 0.000 1.240 92 c CA -0.256 55.731 56.329 -0.570 0.000 2.062 92 c CB -0.864 41.209 42.510 -0.728 0.000 2.387 92 c HN 0.947 nan 8.230 nan 0.000 0.537 93 A N 5.822 128.346 122.820 -0.493 0.000 2.475 93 A HA 0.805 5.126 4.320 0.001 0.000 0.301 93 A C -0.800 176.653 177.584 -0.217 0.000 1.059 93 A CA -0.651 51.104 52.037 -0.471 0.000 0.710 93 A CB 1.158 19.539 19.000 -1.033 0.000 1.288 93 A HN 1.005 nan 8.150 nan 0.000 0.408 94 R N 1.699 122.155 120.500 -0.072 0.000 2.312 94 R HA 0.319 4.660 4.340 0.001 0.000 0.311 94 R C -0.371 175.969 176.300 0.066 0.000 1.004 94 R CA -0.073 56.018 56.100 -0.015 0.000 0.902 94 R CB 0.609 30.822 30.300 -0.145 0.000 1.073 94 R HN 0.949 nan 8.270 nan 0.000 0.457 95 E N 2.350 122.643 120.200 0.155 0.000 1.757 95 E HA -0.215 4.135 4.350 0.001 0.000 0.182 95 E C -0.744 175.947 176.600 0.151 0.000 1.337 95 E CA 0.995 57.527 56.400 0.220 0.000 0.563 95 E CB -0.357 29.562 29.700 0.365 0.000 1.024 95 E HN 0.651 nan 8.360 nan 0.000 0.278 96 T N 0.989 115.601 114.554 0.098 0.000 2.916 96 T HA 0.429 4.780 4.350 0.001 0.000 0.303 96 T C 1.343 176.074 174.700 0.052 0.000 1.025 96 T CA -0.109 62.055 62.100 0.106 0.000 1.142 96 T CB 1.649 70.579 68.868 0.103 0.000 0.947 96 T HN 1.010 nan 8.240 nan 0.000 0.544 97 G N 1.991 110.833 108.800 0.070 0.000 2.141 97 G HA2 -0.158 3.802 3.960 0.001 0.000 0.242 97 G HA3 -0.158 3.802 3.960 0.001 0.000 0.242 97 G C 0.212 175.104 174.900 -0.013 0.000 0.982 97 G CA 0.449 45.554 45.100 0.007 0.000 0.662 97 G HN 1.632 nan 8.290 nan 0.000 0.527 98 T N -3.521 111.043 114.554 0.016 0.000 2.858 98 T HA 0.657 5.008 4.350 0.001 0.000 0.285 98 T C 1.170 175.824 174.700 -0.078 0.000 1.052 98 T CA 0.120 62.207 62.100 -0.022 0.000 1.009 98 T CB 1.465 70.371 68.868 0.063 0.000 1.241 98 T HN 0.643 nan 8.240 nan 0.000 0.542 99 R N -0.524 119.822 120.500 -0.257 0.000 2.323 99 R HA 0.128 4.469 4.340 0.001 0.000 0.198 99 R C 0.038 176.118 176.300 -0.367 0.000 0.988 99 R CA 0.657 56.559 56.100 -0.331 0.000 1.041 99 R CB -0.571 29.481 30.300 -0.412 0.000 0.926 99 R HN 0.543 nan 8.270 nan 0.000 0.476 100 F N 0.707 120.683 119.950 0.044 0.000 2.695 100 F HA 0.213 4.741 4.527 0.001 0.000 0.303 100 F C 0.654 176.455 175.800 0.001 0.000 1.091 100 F CA -1.100 56.907 58.000 0.011 0.000 1.300 100 F CB -0.181 38.889 39.000 0.116 0.000 1.071 100 F HN 0.006 nan 8.300 nan 0.000 0.578 101 D N 0.858 121.369 120.400 0.186 0.000 2.583 101 D HA -0.149 4.491 4.640 0.001 0.000 0.232 101 D C -1.157 175.318 176.300 0.292 0.000 1.128 101 D CA 1.219 55.349 54.000 0.216 0.000 0.859 101 D CB 0.376 41.287 40.800 0.184 0.000 1.169 101 D HN 0.211 nan 8.370 nan 0.000 0.481 102 Y N 3.155 123.562 120.300 0.179 0.000 2.409 102 Y HA 0.304 4.855 4.550 0.001 0.000 0.321 102 Y C -1.955 174.125 175.900 0.299 0.000 1.209 102 Y CA -0.985 57.222 58.100 0.178 0.000 1.086 102 Y CB 0.631 39.084 38.460 -0.011 0.000 1.320 102 Y HN 0.276 nan 8.280 nan 0.000 0.440 103 W N 4.475 125.418 121.300 -0.595 0.000 2.606 103 W HA 0.740 5.401 4.660 0.001 0.000 0.332 103 W C 0.437 176.668 176.519 -0.480 0.000 1.052 103 W CA -1.034 56.074 57.345 -0.394 0.000 1.223 103 W CB 1.701 30.959 29.460 -0.335 0.000 1.383 103 W HN 0.833 nan 8.180 nan 0.000 0.524 104 G N 1.096 109.920 108.800 0.041 0.000 2.653 104 G HA2 0.156 4.117 3.960 0.001 0.000 0.265 104 G HA3 0.156 4.117 3.960 0.001 0.000 0.265 104 G C 0.354 175.385 174.900 0.218 0.000 1.237 104 G CA -0.274 44.885 45.100 0.099 0.000 0.946 104 G HN 0.418 nan 8.290 nan 0.000 0.522 105 Q N -0.452 119.469 119.800 0.201 0.000 2.408 105 Q HA 0.231 4.572 4.340 0.001 0.000 0.205 105 Q C 1.232 177.403 176.000 0.284 0.000 0.919 105 Q CA 0.793 56.739 55.803 0.239 0.000 0.932 105 Q CB 0.379 29.200 28.738 0.137 0.000 1.058 105 Q HN 1.165 nan 8.270 nan 0.000 0.517 106 G N 0.478 109.417 108.800 0.230 0.000 2.662 106 G HA2 -0.150 3.811 3.960 0.001 0.000 0.686 106 G HA3 -0.150 3.811 3.960 0.001 0.000 0.686 106 G C -0.876 174.057 174.900 0.054 0.000 1.271 106 G CA -0.245 44.902 45.100 0.078 0.000 0.816 106 G HN 0.097 nan 8.290 nan 0.000 0.608 107 T N -0.148 114.437 114.554 0.052 0.000 2.886 107 T HA 0.713 5.064 4.350 0.001 0.000 0.292 107 T C 0.217 174.939 174.700 0.037 0.000 1.012 107 T CA 0.477 62.601 62.100 0.039 0.000 0.982 107 T CB 1.364 70.264 68.868 0.054 0.000 1.018 107 T HN 1.019 nan 8.240 nan 0.000 0.451 108 T N 4.862 119.415 114.554 -0.002 0.000 2.817 108 T HA 0.565 4.916 4.350 0.001 0.000 0.293 108 T C -0.631 174.067 174.700 -0.002 0.000 0.964 108 T CA -0.422 61.681 62.100 0.005 0.000 1.085 108 T CB 0.728 69.568 68.868 -0.046 0.000 0.921 108 T HN 0.472 nan 8.240 nan 0.000 0.502 109 L N 3.570 124.828 121.223 0.058 0.000 2.356 109 L HA 0.591 4.932 4.340 0.001 0.000 0.277 109 L C -0.424 176.465 176.870 0.033 0.000 0.996 109 L CA -0.049 54.788 54.840 -0.005 0.000 0.822 109 L CB 1.969 43.963 42.059 -0.108 0.000 1.256 109 L HN 0.573 nan 8.230 nan 0.000 0.413 110 T N 4.360 118.908 114.554 -0.009 0.000 2.792 110 T HA 0.540 4.891 4.350 0.001 0.000 0.280 110 T C -0.774 173.953 174.700 0.044 0.000 0.990 110 T CA -0.356 61.752 62.100 0.013 0.000 0.960 110 T CB 1.480 70.313 68.868 -0.059 0.000 0.939 110 T HN 0.319 nan 8.240 nan 0.000 0.439 111 V N 3.616 123.573 119.914 0.073 0.000 2.333 111 V HA 0.733 4.854 4.120 0.001 0.000 0.274 111 V C 0.122 176.278 176.094 0.103 0.000 1.028 111 V CA -0.229 62.113 62.300 0.071 0.000 0.851 111 V CB 0.897 32.759 31.823 0.064 0.000 1.000 111 V HN 0.940 nan 8.190 nan 0.000 0.456 112 S N 2.998 118.766 115.700 0.113 0.000 2.567 112 S HA 0.362 4.833 4.470 0.001 0.000 0.270 112 S C 0.540 175.190 174.600 0.084 0.000 1.152 112 S CA 0.130 58.406 58.200 0.128 0.000 0.835 112 S CB 2.081 65.446 63.200 0.276 0.000 1.115 112 S HN 0.867 nan 8.310 nan 0.000 0.459 113 S N 1.602 117.321 115.700 0.032 0.000 2.556 113 S HA 0.553 5.024 4.470 0.001 0.000 0.216 113 S C 0.831 175.416 174.600 -0.025 0.000 0.970 113 S CA 0.185 58.389 58.200 0.007 0.000 0.912 113 S CB -0.118 63.077 63.200 -0.008 0.000 0.790 113 S HN 1.122 nan 8.310 nan 0.000 0.504 114 A N 1.644 124.422 122.820 -0.071 0.000 2.280 114 A HA 0.611 4.932 4.320 0.001 0.000 0.268 114 A C 0.356 177.920 177.584 -0.033 0.000 1.111 114 A CA -0.318 51.603 52.037 -0.194 0.000 0.814 114 A CB -0.044 18.573 19.000 -0.638 0.000 1.093 114 A HN 0.348 nan 8.150 nan 0.000 0.498 115 T N 1.268 115.810 114.554 -0.020 0.000 2.795 115 T HA 0.418 4.769 4.350 0.001 0.000 0.282 115 T C 0.169 175.026 174.700 0.262 0.000 0.980 115 T CA -0.069 62.101 62.100 0.116 0.000 1.012 115 T CB 0.869 69.799 68.868 0.103 0.000 0.936 115 T HN 0.607 nan 8.240 nan 0.000 0.457 116 T N 4.078 118.808 114.554 0.293 0.000 2.908 116 T HA 0.224 4.575 4.350 0.001 0.000 0.301 116 T C 0.224 175.128 174.700 0.341 0.000 1.019 116 T CA 0.375 62.693 62.100 0.364 0.000 1.152 116 T CB 0.075 69.088 68.868 0.242 0.000 0.966 116 T HN 0.579 nan 8.240 nan 0.000 0.540 117 T N 2.998 117.809 114.554 0.429 0.000 2.879 117 T HA 0.609 4.960 4.350 0.001 0.000 0.290 117 T C 0.066 174.900 174.700 0.223 0.000 0.993 117 T CA -0.689 61.605 62.100 0.324 0.000 0.975 117 T CB 1.505 70.629 68.868 0.427 0.000 0.981 117 T HN 0.736 nan 8.240 nan 0.000 0.439 118 A N 4.918 127.814 122.820 0.128 0.000 2.386 118 A HA 0.656 4.977 4.320 0.001 0.000 0.248 118 A C -2.177 175.383 177.584 -0.040 0.000 1.082 118 A CA -1.246 50.807 52.037 0.026 0.000 0.789 118 A CB -0.274 18.756 19.000 0.050 0.000 1.025 118 A HN 0.542 nan 8.150 nan 0.000 0.490 119 P HA 0.223 nan 4.420 nan 0.000 0.275 119 P C -0.527 176.719 177.300 -0.091 0.000 1.228 119 P CA -0.127 62.935 63.100 -0.064 0.000 0.786 119 P CB 0.994 32.590 31.700 -0.174 0.000 0.927 120 S N 0.661 116.309 115.700 -0.086 0.000 2.578 120 S HA 0.456 4.927 4.470 0.001 0.000 0.283 120 S C -0.089 174.299 174.600 -0.352 0.000 1.195 120 S CA -0.580 57.479 58.200 -0.235 0.000 1.050 120 S CB 0.871 63.975 63.200 -0.159 0.000 1.012 120 S HN 0.235 nan 8.310 nan 0.000 0.511 121 V N 3.517 123.080 119.914 -0.585 0.000 2.531 121 V HA 0.477 4.598 4.120 0.001 0.000 0.301 121 V C -1.551 174.142 176.094 -0.667 0.000 1.034 121 V CA -0.660 61.369 62.300 -0.451 0.000 0.865 121 V CB 0.956 32.611 31.823 -0.280 0.000 0.995 121 V HN 0.819 nan 8.190 nan 0.000 0.424 122 Y N 5.308 125.608 120.300 -0.000 0.000 2.485 122 Y HA 0.645 5.195 4.550 0.001 0.000 0.345 122 Y C -2.343 173.572 175.900 0.024 0.000 0.998 122 Y CA -2.974 55.133 58.100 0.012 0.000 1.059 122 Y CB 2.260 40.730 38.460 0.017 0.000 1.234 122 Y HN 0.401 nan 8.280 nan 0.000 0.461 123 P HA 0.287 nan 4.420 nan 0.000 0.278 123 P C -1.080 176.298 177.300 0.130 0.000 1.238 123 P CA -0.240 62.944 63.100 0.141 0.000 0.794 123 P CB 1.296 33.078 31.700 0.137 0.000 0.955 124 L N 3.280 124.566 121.223 0.106 0.000 2.294 124 L HA 0.486 4.827 4.340 0.001 0.000 0.283 124 L C 0.258 177.136 176.870 0.014 0.000 1.015 124 L CA -0.907 53.972 54.840 0.065 0.000 0.831 124 L CB 1.481 43.576 42.059 0.061 0.000 1.217 124 L HN 0.197 nan 8.230 nan 0.000 0.420 125 V N 1.240 121.169 119.914 0.025 0.000 2.823 125 V HA 0.704 4.825 4.120 0.001 0.000 0.312 125 V C -2.466 173.646 176.094 0.029 0.000 1.072 125 V CA -2.342 59.963 62.300 0.009 0.000 0.937 125 V CB 1.383 33.273 31.823 0.112 0.000 1.013 125 V HN 0.466 nan 8.190 nan 0.000 0.430 126 P HA 0.299 nan 4.420 nan 0.000 0.266 126 P C 0.667 178.008 177.300 0.068 0.000 1.195 126 P CA 0.678 63.802 63.100 0.040 0.000 0.768 126 P CB 0.345 32.076 31.700 0.052 0.000 0.838 134 S N -1.227 114.482 115.700 0.016 0.000 2.406 134 S HA 0.194 4.665 4.470 0.001 0.000 0.228 134 S C 1.330 175.942 174.600 0.020 0.000 1.020 134 S CA 1.596 59.806 58.200 0.017 0.000 0.965 134 S CB -0.356 62.850 63.200 0.010 0.000 0.798 134 S HN 1.903 nan 8.310 nan 0.000 0.488 135 S N -0.037 115.669 115.700 0.010 0.000 2.607 135 S HA 0.765 5.236 4.470 0.001 0.000 0.303 135 S C -0.902 173.696 174.600 -0.004 0.000 1.086 135 S CA -0.676 57.525 58.200 0.001 0.000 0.995 135 S CB 1.806 64.994 63.200 -0.020 0.000 1.084 135 S HN 0.544 nan 8.310 nan 0.000 0.507 136 V N 1.567 121.469 119.914 -0.021 0.000 2.604 136 V HA 0.669 4.790 4.120 0.001 0.000 0.305 136 V C -0.762 175.239 176.094 -0.155 0.000 1.043 136 V CA -0.202 62.066 62.300 -0.054 0.000 0.888 136 V CB 2.032 33.859 31.823 0.007 0.000 0.995 136 V HN 1.120 nan 8.190 nan 0.000 0.429 137 T N 8.403 122.858 114.554 -0.165 0.000 2.749 137 T HA 0.632 4.983 4.350 0.001 0.000 0.287 137 T C -0.381 174.152 174.700 -0.278 0.000 0.970 137 T CA -0.092 61.881 62.100 -0.211 0.000 0.980 137 T CB 0.644 69.429 68.868 -0.139 0.000 0.924 137 T HN 0.526 nan 8.240 nan 0.000 0.456 138 L N 2.051 123.044 121.223 -0.382 0.000 2.301 138 L HA 0.955 5.296 4.340 0.001 0.000 0.264 138 L C 0.641 177.349 176.870 -0.270 0.000 1.016 138 L CA -0.870 53.735 54.840 -0.392 0.000 0.821 138 L CB 2.248 43.946 42.059 -0.602 0.000 1.346 138 L HN 0.811 nan 8.230 nan 0.000 0.429 139 G N -0.542 108.244 108.800 -0.024 0.000 2.606 139 G HA2 0.583 4.544 3.960 0.001 0.000 0.300 139 G HA3 0.583 4.544 3.960 0.001 0.000 0.300 139 G C -2.181 172.941 174.900 0.369 0.000 1.360 139 G CA -0.358 44.886 45.100 0.241 0.000 0.783 139 G HN 0.597 nan 8.290 nan 0.000 0.484 140 c N -0.488 118.311 118.600 0.332 0.000 2.609 140 c HA 0.657 5.228 4.570 0.001 0.000 0.313 140 c C -0.514 173.642 174.090 0.110 0.000 1.175 140 c CA -0.632 55.781 56.329 0.139 0.000 1.434 140 c CB 0.813 43.301 42.510 -0.037 0.000 2.005 140 c HN 0.819 nan 8.230 nan 0.000 0.471 141 L N 4.225 125.513 121.223 0.110 0.000 2.265 141 L HA 0.733 5.073 4.340 0.001 0.000 0.288 141 L C -0.604 176.320 176.870 0.090 0.000 1.058 141 L CA 0.303 55.217 54.840 0.122 0.000 0.809 141 L CB 0.922 43.079 42.059 0.163 0.000 1.179 141 L HN 0.525 nan 8.230 nan 0.000 0.429 142 V N 6.385 126.355 119.914 0.094 0.000 2.357 142 V HA 0.557 4.678 4.120 0.001 0.000 0.284 142 V C -0.122 176.102 176.094 0.217 0.000 1.018 142 V CA -0.632 61.713 62.300 0.075 0.000 0.841 142 V CB 1.005 32.832 31.823 0.007 0.000 0.991 142 V HN 0.884 nan 8.190 nan 0.000 0.437 143 K N 2.507 123.024 120.400 0.196 0.000 2.480 143 K HA 0.818 5.139 4.320 0.001 0.000 0.258 143 K C 0.527 177.234 176.600 0.178 0.000 0.990 143 K CA -0.362 56.053 56.287 0.213 0.000 0.857 143 K CB 2.164 34.760 32.500 0.160 0.000 1.384 143 K HN 0.915 nan 8.250 nan 0.000 0.446 144 G N 0.393 109.248 108.800 0.093 0.000 2.148 144 G HA2 -0.293 3.668 3.960 0.001 0.000 0.254 144 G HA3 -0.293 3.668 3.960 0.001 0.000 0.254 144 G C -0.409 174.560 174.900 0.115 0.000 0.981 144 G CA 0.971 46.053 45.100 -0.030 0.000 0.670 144 G HN 0.774 nan 8.290 nan 0.000 0.528 145 Y N -1.585 118.828 120.300 0.188 0.000 2.403 145 Y HA 0.841 5.392 4.550 0.001 0.000 0.323 145 Y C -0.346 175.858 175.900 0.506 0.000 1.226 145 Y CA -2.807 55.386 58.100 0.155 0.000 1.235 145 Y CB 1.212 39.520 38.460 -0.253 0.000 1.248 145 Y HN 0.387 nan 8.280 nan 0.000 0.489 146 F N 3.914 124.118 119.950 0.425 0.000 2.654 146 F HA 0.566 5.093 4.527 0.001 0.000 0.314 146 F C -2.927 173.144 175.800 0.450 0.000 1.116 146 F CA -2.116 56.134 58.000 0.416 0.000 1.017 146 F CB 2.212 41.343 39.000 0.219 0.000 1.285 146 F HN 0.465 nan 8.300 nan 0.000 0.448 147 P HA 0.263 nan 4.420 nan 0.000 0.317 147 P C -1.043 176.156 177.300 -0.169 0.000 1.307 147 P CA -0.222 62.383 63.100 -0.824 0.000 0.749 147 P CB 1.124 32.309 31.700 -0.858 0.000 1.377 148 E N 0.039 119.990 120.200 -0.414 0.000 2.374 148 E HA 0.257 4.607 4.350 0.001 0.000 0.260 148 E C -1.798 174.717 176.600 -0.141 0.000 1.101 148 E CA -1.244 54.998 56.400 -0.263 0.000 0.907 148 E CB -0.165 29.262 29.700 -0.455 0.000 1.014 148 E HN 0.444 nan 8.360 nan 0.000 0.427 149 P HA 0.269 nan 4.420 nan 0.000 0.309 149 P C -1.005 176.270 177.300 -0.043 0.000 1.302 149 P CA -0.558 62.514 63.100 -0.048 0.000 0.835 149 P CB 1.070 32.733 31.700 -0.062 0.000 1.324 150 V N -4.629 115.199 119.914 -0.144 0.000 2.960 150 V HA 0.799 4.920 4.120 0.001 0.000 0.315 150 V C -0.390 175.625 176.094 -0.132 0.000 1.087 150 V CA -0.513 61.655 62.300 -0.221 0.000 0.982 150 V CB 1.372 32.892 31.823 -0.505 0.000 1.039 150 V HN 0.499 nan 8.190 nan 0.000 0.437 151 T N 1.845 116.325 114.554 -0.123 0.000 2.856 151 T HA 0.721 5.072 4.350 0.001 0.000 0.283 151 T C -0.795 173.830 174.700 -0.124 0.000 1.008 151 T CA -0.323 61.723 62.100 -0.091 0.000 0.997 151 T CB 1.583 70.410 68.868 -0.069 0.000 0.992 151 T HN 0.786 nan 8.240 nan 0.000 0.454 152 V N 4.239 124.089 119.914 -0.106 0.000 2.487 152 V HA 0.570 4.690 4.120 0.001 0.000 0.298 152 V C -0.262 175.734 176.094 -0.163 0.000 1.028 152 V CA -0.921 61.270 62.300 -0.182 0.000 0.860 152 V CB 1.756 33.486 31.823 -0.154 0.000 0.991 152 V HN 0.747 nan 8.190 nan 0.000 0.427 153 K N 2.783 123.017 120.400 -0.277 0.000 2.350 153 K HA 0.658 4.979 4.320 0.001 0.000 0.241 153 K C -1.763 174.596 176.600 -0.402 0.000 0.994 153 K CA -0.646 55.535 56.287 -0.177 0.000 0.839 153 K CB 2.598 35.042 32.500 -0.093 0.000 1.244 153 K HN 0.553 nan 8.250 nan 0.000 0.443 154 W N 1.037 122.304 121.300 -0.055 0.000 2.656 154 W HA 0.290 4.951 4.660 0.001 0.000 0.327 154 W C -0.241 176.264 176.519 -0.024 0.000 1.041 154 W CA -0.344 56.967 57.345 -0.056 0.000 1.229 154 W CB 1.128 30.565 29.460 -0.038 0.000 1.397 154 W HN 0.603 nan 8.180 nan 0.000 0.479 155 N N 3.031 121.826 118.700 0.158 0.000 2.725 155 N HA -0.288 4.453 4.740 0.001 0.000 0.251 155 N C -0.614 175.061 175.510 0.275 0.000 1.031 155 N CA 1.342 54.513 53.050 0.202 0.000 0.720 155 N CB -1.934 36.695 38.487 0.236 0.000 0.930 155 N HN 0.732 nan 8.380 nan 0.000 0.543 156 Y N -2.681 117.640 120.300 0.035 0.000 4.324 156 Y HA -0.251 4.300 4.550 0.001 0.000 0.224 156 Y C 1.609 177.528 175.900 0.031 0.000 1.113 156 Y CA 1.929 60.038 58.100 0.015 0.000 1.887 156 Y CB -1.547 36.922 38.460 0.015 0.000 1.602 156 Y HN 0.600 nan 8.280 nan 0.000 0.654 157 G N -1.948 106.938 108.800 0.144 0.000 2.213 157 G HA2 -0.169 3.792 3.960 0.001 0.000 0.236 157 G HA3 -0.169 3.792 3.960 0.001 0.000 0.236 157 G C 1.056 176.034 174.900 0.129 0.000 0.991 157 G CA 0.463 45.638 45.100 0.124 0.000 0.629 157 G HN 1.350 nan 8.290 nan 0.000 0.517 158 A N -0.840 122.069 122.820 0.148 0.000 2.119 158 A HA 0.541 4.862 4.320 0.001 0.000 0.217 158 A C 1.146 178.796 177.584 0.110 0.000 1.153 158 A CA 1.604 53.712 52.037 0.120 0.000 0.692 158 A CB 0.036 19.111 19.000 0.125 0.000 0.799 158 A HN 1.180 nan 8.150 nan 0.000 0.458 159 L N 0.749 122.056 121.223 0.140 0.000 2.277 159 L HA 0.440 4.780 4.340 0.001 0.000 0.284 159 L C 0.898 177.833 176.870 0.108 0.000 1.028 159 L CA 0.646 55.553 54.840 0.112 0.000 0.835 159 L CB 1.293 43.433 42.059 0.136 0.000 1.215 159 L HN 0.217 nan 8.230 nan 0.000 0.425 160 S N 0.534 116.270 115.700 0.060 0.000 2.818 160 S HA 0.170 4.640 4.470 0.001 0.000 0.251 160 S C 0.763 175.371 174.600 0.013 0.000 1.083 160 S CA 0.213 58.446 58.200 0.055 0.000 0.871 160 S CB -0.109 63.127 63.200 0.060 0.000 0.831 160 S HN 0.514 nan 8.310 nan 0.000 0.470 161 S N 1.198 116.898 115.700 0.000 0.000 2.533 161 S HA 0.455 4.926 4.470 0.001 0.000 0.282 161 S C 1.344 175.912 174.600 -0.053 0.000 1.304 161 S CA 0.880 59.069 58.200 -0.018 0.000 1.063 161 S CB -0.216 62.977 63.200 -0.012 0.000 0.881 161 S HN 1.703 nan 8.310 nan 0.000 0.493 162 G N 2.903 111.667 108.800 -0.059 0.000 2.176 162 G HA2 -0.221 3.740 3.960 0.001 0.000 0.253 162 G HA3 -0.221 3.740 3.960 0.001 0.000 0.253 162 G C 0.093 174.909 174.900 -0.140 0.000 0.979 162 G CA 0.082 45.125 45.100 -0.096 0.000 0.641 162 G HN 0.990 nan 8.290 nan 0.000 0.530 163 V N 2.002 121.847 119.914 -0.115 0.000 2.530 163 V HA 0.625 4.745 4.120 0.001 0.000 0.282 163 V C 0.393 176.461 176.094 -0.043 0.000 1.048 163 V CA -0.272 61.955 62.300 -0.122 0.000 0.997 163 V CB 1.395 33.211 31.823 -0.011 0.000 0.987 163 V HN 0.311 nan 8.190 nan 0.000 0.477 164 R N 2.896 123.377 120.500 -0.033 0.000 2.473 164 R HA 0.474 4.815 4.340 0.001 0.000 0.303 164 R C -0.830 175.502 176.300 0.054 0.000 1.002 164 R CA -0.415 55.688 56.100 0.005 0.000 0.884 164 R CB 1.733 32.021 30.300 -0.020 0.000 1.173 164 R HN 0.665 nan 8.270 nan 0.000 0.464 165 T N 2.588 117.184 114.554 0.070 0.000 2.791 165 T HA 0.294 4.645 4.350 0.001 0.000 0.288 165 T C 0.669 175.411 174.700 0.070 0.000 0.999 165 T CA -0.621 61.533 62.100 0.091 0.000 0.952 165 T CB 1.464 70.394 68.868 0.103 0.000 0.938 165 T HN 0.365 nan 8.240 nan 0.000 0.444 166 V N 1.896 121.853 119.914 0.073 0.000 3.214 166 V HA 0.723 4.843 4.120 0.001 0.000 0.306 166 V C 0.643 176.783 176.094 0.077 0.000 1.078 166 V CA -0.988 61.351 62.300 0.066 0.000 1.077 166 V CB 0.836 32.696 31.823 0.062 0.000 1.121 166 V HN 0.905 nan 8.190 nan 0.000 0.468 167 S N 1.704 117.448 115.700 0.073 0.000 2.585 167 S HA 0.372 4.842 4.470 0.001 0.000 0.273 167 S C 0.403 175.070 174.600 0.112 0.000 1.339 167 S CA 0.015 58.265 58.200 0.084 0.000 1.028 167 S CB 0.577 63.821 63.200 0.074 0.000 0.906 167 S HN 1.817 nan 8.310 nan 0.000 0.528 168 S N 0.720 116.503 115.700 0.139 0.000 2.584 168 S HA 0.481 4.952 4.470 0.001 0.000 0.270 168 S C 0.118 174.840 174.600 0.204 0.000 1.346 168 S CA -0.362 57.959 58.200 0.202 0.000 1.018 168 S CB 0.243 63.582 63.200 0.233 0.000 0.899 168 S HN 1.790 nan 8.310 nan 0.000 0.542 169 V N 0.010 120.047 119.914 0.205 0.000 2.709 169 V HA 0.737 4.858 4.120 0.001 0.000 0.308 169 V C -0.774 175.352 176.094 0.053 0.000 1.062 169 V CA -1.211 61.169 62.300 0.133 0.000 0.901 169 V CB 1.331 33.197 31.823 0.073 0.000 1.003 169 V HN 0.904 nan 8.190 nan 0.000 0.425 170 L N 3.674 124.845 121.223 -0.087 0.000 2.276 170 L HA 0.649 4.989 4.340 0.001 0.000 0.286 170 L C -0.221 176.527 176.870 -0.202 0.000 1.061 170 L CA 0.455 55.052 54.840 -0.405 0.000 0.807 170 L CB 0.851 42.594 42.059 -0.528 0.000 1.177 170 L HN 1.014 nan 8.230 nan 0.000 0.429 171 Q N 3.119 122.814 119.800 -0.175 0.000 2.263 171 Q HA 0.303 4.644 4.340 0.001 0.000 0.266 171 Q C -0.277 175.696 176.000 -0.045 0.000 1.002 171 Q CA -0.311 55.445 55.803 -0.078 0.000 0.790 171 Q CB 1.698 30.421 28.738 -0.026 0.000 1.272 171 Q HN 0.816 nan 8.270 nan 0.000 0.435 172 S N 2.135 117.803 115.700 -0.053 0.000 3.641 172 S HA -0.261 4.210 4.470 0.001 0.000 0.346 172 S C 0.745 175.314 174.600 -0.051 0.000 1.074 172 S CA 1.300 59.490 58.200 -0.017 0.000 1.026 172 S CB -1.475 61.757 63.200 0.054 0.000 0.908 172 S HN 1.246 nan 8.310 nan 0.000 0.479 173 G N -1.467 107.178 108.800 -0.259 0.000 2.194 173 G HA2 -0.254 3.707 3.960 0.001 0.000 0.236 173 G HA3 -0.254 3.707 3.960 0.001 0.000 0.236 173 G C -0.136 174.191 174.900 -0.954 0.000 0.987 173 G CA 0.146 44.854 45.100 -0.654 0.000 0.635 173 G HN 0.732 nan 8.290 nan 0.000 0.520 174 F N -0.849 118.974 119.950 -0.213 0.000 2.599 174 F HA 0.760 5.288 4.527 0.001 0.000 0.311 174 F C -0.008 175.593 175.800 -0.332 0.000 1.076 174 F CA -1.532 56.375 58.000 -0.155 0.000 0.937 174 F CB 1.202 40.158 39.000 -0.074 0.000 1.282 174 F HN -0.019 nan 8.300 nan 0.000 0.460 175 Y N 0.480 120.674 120.300 -0.176 0.000 2.376 175 Y HA 0.611 5.162 4.550 0.001 0.000 0.325 175 Y C 0.310 175.945 175.900 -0.441 0.000 1.199 175 Y CA -0.464 57.372 58.100 -0.440 0.000 1.206 175 Y CB 1.973 39.911 38.460 -0.870 0.000 1.229 175 Y HN 0.568 nan 8.280 nan 0.000 0.480 176 S N 2.474 118.193 115.700 0.032 0.000 2.588 176 S HA 0.908 5.379 4.470 0.001 0.000 0.275 176 S C -1.515 173.228 174.600 0.240 0.000 1.130 176 S CA -0.802 57.501 58.200 0.171 0.000 0.855 176 S CB 2.065 65.340 63.200 0.125 0.000 1.116 176 S HN 0.701 nan 8.310 nan 0.000 0.472 177 L N -2.010 119.370 121.223 0.260 0.000 2.720 177 L HA 0.951 5.292 4.340 0.001 0.000 0.261 177 L C -0.959 176.000 176.870 0.149 0.000 1.046 177 L CA -0.661 54.293 54.840 0.190 0.000 0.886 177 L CB 1.340 43.518 42.059 0.199 0.000 1.493 177 L HN 0.633 nan 8.230 nan 0.000 0.407 178 S N 0.116 115.889 115.700 0.123 0.000 2.513 178 S HA 0.819 5.289 4.470 0.001 0.000 0.299 178 S C -0.979 173.698 174.600 0.128 0.000 1.087 178 S CA -0.560 57.711 58.200 0.117 0.000 1.012 178 S CB 1.670 64.930 63.200 0.100 0.000 1.044 178 S HN 0.873 nan 8.310 nan 0.000 0.485 179 S N 2.576 118.382 115.700 0.176 0.000 2.502 179 S HA 0.815 5.286 4.470 0.001 0.000 0.304 179 S C -1.311 173.492 174.600 0.337 0.000 1.097 179 S CA -0.588 57.769 58.200 0.262 0.000 1.045 179 S CB 0.140 63.533 63.200 0.323 0.000 1.019 179 S HN 0.534 nan 8.310 nan 0.000 0.481 180 L N 3.656 124.965 121.223 0.144 0.000 2.354 180 L HA 0.862 5.202 4.340 0.001 0.000 0.264 180 L C -0.711 175.930 176.870 -0.383 0.000 1.008 180 L CA -0.890 53.896 54.840 -0.089 0.000 0.819 180 L CB 2.157 44.173 42.059 -0.072 0.000 1.339 180 L HN 0.480 nan 8.230 nan 0.000 0.420 181 V N 0.142 119.664 119.914 -0.654 0.000 2.808 181 V HA 0.595 4.716 4.120 0.001 0.000 0.308 181 V C -0.861 174.953 176.094 -0.466 0.000 1.099 181 V CA -0.059 61.828 62.300 -0.688 0.000 0.920 181 V CB 2.587 33.692 31.823 -1.197 0.000 1.014 181 V HN 0.788 nan 8.190 nan 0.000 0.425 182 T N 6.081 120.451 114.554 -0.307 0.000 2.767 182 T HA 0.683 5.033 4.350 0.001 0.000 0.284 182 T C -0.396 174.195 174.700 -0.183 0.000 0.973 182 T CA -0.176 61.794 62.100 -0.217 0.000 0.996 182 T CB 1.203 69.987 68.868 -0.141 0.000 0.927 182 T HN 1.115 nan 8.240 nan 0.000 0.456 183 V N 1.620 121.442 119.914 -0.153 0.000 3.102 183 V HA 0.826 4.947 4.120 0.001 0.000 0.312 183 V C -3.083 173.000 176.094 -0.019 0.000 1.135 183 V CA -3.351 58.901 62.300 -0.081 0.000 1.022 183 V CB 1.778 33.558 31.823 -0.071 0.000 1.056 183 V HN 0.480 nan 8.190 nan 0.000 0.436 184 P HA 0.352 nan 4.420 nan 0.000 0.275 184 P C 0.733 178.084 177.300 0.086 0.000 1.227 184 P CA 0.029 63.152 63.100 0.039 0.000 0.781 184 P CB 1.137 32.856 31.700 0.033 0.000 0.906 185 S N 1.336 117.086 115.700 0.085 0.000 2.402 185 S HA -0.172 4.298 4.470 0.001 0.000 0.233 185 S C 1.771 176.427 174.600 0.093 0.000 1.030 185 S CA 1.983 60.251 58.200 0.114 0.000 1.003 185 S CB -0.897 62.350 63.200 0.079 0.000 0.813 185 S HN 0.702 nan 8.310 nan 0.000 0.477 186 S N 1.174 116.913 115.700 0.064 0.000 2.507 186 S HA -0.086 4.385 4.470 0.001 0.000 0.235 186 S C 1.776 176.410 174.600 0.057 0.000 0.988 186 S CA 1.270 59.498 58.200 0.046 0.000 0.944 186 S CB -0.701 62.519 63.200 0.033 0.000 0.762 186 S HN 0.737 nan 8.310 nan 0.000 0.526 187 T N -4.013 110.596 114.554 0.092 0.000 3.034 187 T HA 0.208 4.558 4.350 0.001 0.000 0.248 187 T C -0.046 174.763 174.700 0.181 0.000 1.040 187 T CA -0.368 61.800 62.100 0.113 0.000 1.107 187 T CB -0.320 68.615 68.868 0.111 0.000 0.932 187 T HN 0.550 nan 8.240 nan 0.000 0.474 188 W N 3.041 124.345 121.300 0.006 0.000 2.785 188 W HA 0.555 5.216 4.660 0.001 0.000 0.333 188 W C -2.530 173.995 176.519 0.010 0.000 1.062 188 W CA -2.396 54.956 57.345 0.012 0.000 1.233 188 W CB 2.255 31.720 29.460 0.009 0.000 1.413 188 W HN -0.165 nan 8.180 nan 0.000 0.489 189 P HA -0.008 nan 4.420 nan 0.000 0.257 189 P C 0.996 178.031 177.300 -0.442 0.000 1.325 189 P CA 0.602 62.982 63.100 -1.201 0.000 0.850 189 P CB 0.157 30.998 31.700 -1.432 0.000 1.324 190 S N -1.790 113.791 115.700 -0.198 0.000 2.447 190 S HA -0.055 4.416 4.470 0.001 0.000 0.233 190 S C 1.018 175.597 174.600 -0.035 0.000 1.006 190 S CA 0.457 58.599 58.200 -0.096 0.000 0.957 190 S CB -0.497 62.676 63.200 -0.045 0.000 0.773 190 S HN 0.120 nan 8.310 nan 0.000 0.507 191 Q N 0.816 120.625 119.800 0.016 0.000 2.359 191 Q HA 0.441 4.781 4.340 0.001 0.000 0.275 191 Q C -0.878 175.202 176.000 0.133 0.000 1.082 191 Q CA -0.398 55.448 55.803 0.072 0.000 0.849 191 Q CB 1.376 30.172 28.738 0.097 0.000 1.377 191 Q HN 0.136 nan 8.270 nan 0.000 0.452 192 T N 0.943 115.580 114.554 0.139 0.000 2.870 192 T HA 0.313 4.664 4.350 0.001 0.000 0.300 192 T C -0.113 174.739 174.700 0.253 0.000 0.989 192 T CA -0.139 62.072 62.100 0.184 0.000 1.139 192 T CB 0.238 69.194 68.868 0.147 0.000 0.920 192 T HN 0.207 nan 8.240 nan 0.000 0.537 193 V N 5.333 125.446 119.914 0.331 0.000 2.531 193 V HA 0.547 4.668 4.120 0.001 0.000 0.301 193 V C -0.245 176.019 176.094 0.284 0.000 1.034 193 V CA -0.734 61.756 62.300 0.317 0.000 0.865 193 V CB 1.586 33.582 31.823 0.288 0.000 0.995 193 V HN 0.775 nan 8.190 nan 0.000 0.424 194 I N 4.513 125.221 120.570 0.230 0.000 2.582 194 I HA 0.524 4.694 4.170 0.001 0.000 0.292 194 I C -0.118 175.899 176.117 -0.167 0.000 1.066 194 I CA -0.447 60.876 61.300 0.038 0.000 1.053 194 I CB 2.034 40.014 38.000 -0.034 0.000 1.241 194 I HN 0.830 nan 8.210 nan 0.000 0.421 195 c N 3.060 121.373 118.600 -0.479 0.000 2.341 195 c HA 0.645 5.216 4.570 0.001 0.000 0.338 195 c C -0.381 173.336 174.090 -0.622 0.000 1.257 195 c CA -0.788 54.949 56.329 -0.986 0.000 1.883 195 c CB 0.004 41.570 42.510 -1.572 0.000 2.334 195 c HN 0.774 nan 8.230 nan 0.000 0.524 196 N N 1.899 120.232 118.700 -0.611 0.000 2.444 196 N HA 0.609 5.350 4.740 0.001 0.000 0.262 196 N C -0.999 174.296 175.510 -0.357 0.000 0.974 196 N CA -0.359 52.424 53.050 -0.446 0.000 0.933 196 N CB 1.806 40.030 38.487 -0.438 0.000 1.137 196 N HN 0.673 nan 8.380 nan 0.000 0.498 197 V N 1.176 120.921 119.914 -0.282 0.000 2.495 197 V HA 0.847 4.968 4.120 0.001 0.000 0.298 197 V C -0.355 175.640 176.094 -0.166 0.000 1.031 197 V CA -0.800 61.360 62.300 -0.234 0.000 0.871 197 V CB 1.428 33.107 31.823 -0.239 0.000 0.988 197 V HN 0.750 nan 8.190 nan 0.000 0.432 198 A N 3.032 125.767 122.820 -0.141 0.000 2.371 198 A HA 0.727 5.048 4.320 0.001 0.000 0.311 198 A C -0.817 176.729 177.584 -0.064 0.000 1.068 198 A CA -0.499 51.484 52.037 -0.090 0.000 0.744 198 A CB 1.083 20.034 19.000 -0.081 0.000 1.239 198 A HN 0.979 nan 8.150 nan 0.000 0.435 199 H N 4.233 123.209 119.070 -0.155 0.000 2.791 199 H HA 0.287 4.844 4.556 0.001 0.000 0.272 199 H C -2.367 172.905 175.328 -0.093 0.000 1.188 199 H CA -1.779 54.172 56.048 -0.162 0.000 1.436 199 H CB 1.725 31.389 29.762 -0.163 0.000 1.467 199 H HN 0.356 nan 8.280 nan 0.000 0.500 200 P HA -0.157 nan 4.420 nan 0.000 0.216 200 P C 1.408 178.525 177.300 -0.305 0.000 1.153 200 P CA 1.938 64.890 63.100 -0.247 0.000 0.858 200 P CB 0.217 31.806 31.700 -0.186 0.000 0.789 201 A N -0.192 122.314 122.820 -0.523 0.000 1.978 201 A HA -0.173 4.148 4.320 0.001 0.000 0.220 201 A C 2.128 179.601 177.584 -0.185 0.000 1.170 201 A CA 2.281 54.110 52.037 -0.347 0.000 0.636 201 A CB -1.332 17.461 19.000 -0.346 0.000 0.810 201 A HN 0.365 nan 8.150 nan 0.000 0.448 202 S N -2.610 112.990 115.700 -0.166 0.000 2.540 202 S HA 0.226 4.697 4.470 0.001 0.000 0.218 202 S C 0.599 175.213 174.600 0.023 0.000 0.977 202 S CA 0.245 58.479 58.200 0.056 0.000 0.918 202 S CB 0.142 63.502 63.200 0.268 0.000 0.806 202 S HN 0.331 nan 8.310 nan 0.000 0.496 203 K N 1.597 121.973 120.400 -0.041 0.000 3.077 203 K HA -0.112 4.209 4.320 0.001 0.000 0.264 203 K C -0.766 175.834 176.600 -0.001 0.000 1.008 203 K CA 0.735 57.005 56.287 -0.029 0.000 0.740 203 K CB -2.458 30.030 32.500 -0.021 0.000 1.273 203 K HN 0.573 nan 8.250 nan 0.000 0.477 204 T N 1.391 115.960 114.554 0.025 0.000 2.817 204 T HA 0.271 4.622 4.350 0.001 0.000 0.293 204 T C 0.059 174.753 174.700 -0.010 0.000 0.964 204 T CA -0.318 61.797 62.100 0.025 0.000 1.085 204 T CB 1.356 70.265 68.868 0.069 0.000 0.921 204 T HN 0.044 nan 8.240 nan 0.000 0.502 205 E N 3.118 123.302 120.200 -0.027 0.000 2.246 205 E HA 0.472 4.822 4.350 0.001 0.000 0.266 205 E C -1.128 175.435 176.600 -0.062 0.000 0.880 205 E CA -0.513 55.858 56.400 -0.047 0.000 0.762 205 E CB 2.332 32.013 29.700 -0.031 0.000 1.180 205 E HN 0.454 nan 8.360 nan 0.000 0.416 206 L N 3.667 124.830 121.223 -0.099 0.000 2.422 206 L HA 0.603 4.944 4.340 0.001 0.000 0.264 206 L C -0.418 176.359 176.870 -0.156 0.000 0.984 206 L CA -0.954 53.817 54.840 -0.114 0.000 0.819 206 L CB 2.042 44.020 42.059 -0.134 0.000 1.330 206 L HN 0.444 nan 8.230 nan 0.000 0.410 207 I N 0.016 120.504 120.570 -0.137 0.000 2.474 207 I HA 0.640 4.811 4.170 0.001 0.000 0.294 207 I C -0.749 175.286 176.117 -0.136 0.000 1.005 207 I CA -0.870 60.326 61.300 -0.173 0.000 1.113 207 I CB 1.849 39.769 38.000 -0.133 0.000 1.289 207 I HN 0.343 nan 8.210 nan 0.000 0.436 208 K N 4.848 125.150 120.400 -0.163 0.000 2.502 208 K HA 0.403 4.724 4.320 0.001 0.000 0.254 208 K C -0.834 175.737 176.600 -0.049 0.000 0.947 208 K CA -0.588 55.640 56.287 -0.098 0.000 0.834 208 K CB 1.547 33.978 32.500 -0.116 0.000 1.112 208 K HN 0.603 nan 8.250 nan 0.000 0.427 209 R N 4.442 124.953 120.500 0.018 0.000 2.389 209 R HA 0.263 4.604 4.340 0.001 0.000 0.295 209 R C -0.321 176.066 176.300 0.144 0.000 1.075 209 R CA -0.473 55.680 56.100 0.089 0.000 1.005 209 R CB 0.466 30.825 30.300 0.099 0.000 0.987 209 R HN 0.497 nan 8.270 nan 0.000 0.452 210 I N 4.297 125.004 120.570 0.227 0.000 2.301 210 I HA 0.230 4.400 4.170 0.001 0.000 0.292 210 I C 0.056 176.465 176.117 0.487 0.000 1.046 210 I CA 0.043 61.515 61.300 0.286 0.000 1.282 210 I CB 0.914 39.049 38.000 0.224 0.000 1.409 210 I HN 0.626 nan 8.210 nan 0.000 0.484 211 E N 6.961 127.397 120.200 0.394 0.000 2.277 211 E HA 0.514 4.864 4.350 0.001 0.000 0.266 211 E C -2.381 174.452 176.600 0.387 0.000 0.901 211 E CA -1.813 54.801 56.400 0.356 0.000 0.782 211 E CB 1.769 31.568 29.700 0.166 0.000 1.228 211 E HN 0.316 nan 8.360 nan 0.000 0.424 212 P HA -0.068 nan 4.420 nan 0.000 0.266 212 P C -0.615 176.771 177.300 0.144 0.000 1.193 212 P CA 0.237 63.447 63.100 0.184 0.000 0.770 212 P CB 0.413 32.069 31.700 -0.073 0.000 0.836 213 R N 0.000 120.587 120.500 0.146 0.000 2.786 213 R HA 0.000 4.341 4.340 0.001 0.000 0.208 213 R CA 0.000 56.157 56.100 0.096 0.000 0.921 213 R CB 0.000 30.354 30.300 0.090 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535