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 1nwz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAEGDIT DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDYQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.073 176.300 -0.378 0.000 1.140 1 M CA 0.000 55.180 55.300 -0.200 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.129 0.000 1.302 2 E N 1.451 121.462 120.200 -0.316 0.000 2.266 2 E HA 0.326 4.675 4.350 -0.002 0.000 0.277 2 E C -1.089 175.325 176.600 -0.311 0.000 1.018 2 E CA 0.007 56.205 56.400 -0.336 0.000 0.840 2 E CB 0.542 30.115 29.700 -0.212 0.000 1.082 2 E HN 0.457 nan 8.360 nan 0.000 0.395 3 H N 0.612 119.664 119.070 -0.031 0.000 2.726 3 H HA 0.364 4.918 4.556 -0.003 0.000 0.244 3 H C -0.644 174.681 175.328 -0.004 0.000 1.669 3 H CA -0.472 55.568 56.048 -0.012 0.000 1.293 3 H CB 0.217 29.973 29.762 -0.010 0.000 1.640 3 H HN -0.050 nan 8.280 nan 0.000 0.553 4 V N 1.489 121.464 119.914 0.102 0.000 2.668 4 V HA 0.536 4.654 4.120 -0.002 0.000 0.304 4 V C -0.021 176.202 176.094 0.215 0.000 1.071 4 V CA -1.053 61.308 62.300 0.103 0.000 0.894 4 V CB 1.753 33.614 31.823 0.064 0.000 1.008 4 V HN 0.704 nan 8.190 nan 0.000 0.425 5 A N 3.843 126.728 122.820 0.109 0.000 2.310 5 A HA 0.751 5.070 4.320 -0.002 0.000 0.299 5 A C -0.536 176.957 177.584 -0.152 0.000 1.147 5 A CA -0.394 51.691 52.037 0.080 0.000 0.818 5 A CB 0.402 19.415 19.000 0.021 0.000 1.096 5 A HN 0.892 nan 8.150 nan 0.000 0.495 6 F N 2.307 121.956 119.950 -0.503 0.000 2.623 6 F HA 0.354 4.882 4.527 0.002 0.000 0.383 6 F C 1.444 176.946 175.800 -0.498 0.000 1.077 6 F CA 1.727 59.162 58.000 -0.941 0.000 1.268 6 F CB 0.371 38.947 39.000 -0.706 0.000 1.053 6 F HN 1.204 nan 8.300 nan 0.000 0.571 7 G N 2.969 111.192 108.800 -0.962 0.000 2.159 7 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.256 7 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.256 7 G C 0.320 175.011 174.900 -0.350 0.000 0.977 7 G CA 0.133 44.842 45.100 -0.652 0.000 0.652 7 G HN 0.840 nan 8.290 nan 0.000 0.531 8 S N 0.079 115.601 115.700 -0.297 0.000 2.558 8 S HA 0.282 4.751 4.470 -0.002 0.000 0.288 8 S C 1.360 175.891 174.600 -0.116 0.000 1.318 8 S CA 0.568 58.666 58.200 -0.170 0.000 1.056 8 S CB 1.425 64.533 63.200 -0.153 0.000 0.853 8 S HN 0.498 nan 8.310 nan 0.000 0.505 9 E N 1.735 121.891 120.200 -0.074 0.000 2.153 9 E HA -0.137 4.211 4.350 -0.002 0.000 0.194 9 E C 0.205 176.797 176.600 -0.014 0.000 0.988 9 E CA 1.394 57.773 56.400 -0.034 0.000 0.811 9 E CB 0.079 29.762 29.700 -0.028 0.000 0.746 9 E HN 0.555 nan 8.360 nan 0.000 0.466 10 D N -0.290 120.092 120.400 -0.030 0.000 2.559 10 D HA 0.079 4.718 4.640 -0.002 0.000 0.234 10 D C 1.315 177.593 176.300 -0.036 0.000 1.226 10 D CA -0.144 53.847 54.000 -0.016 0.000 0.830 10 D CB 0.014 40.807 40.800 -0.011 0.000 1.028 10 D HN 0.268 nan 8.370 nan 0.000 0.492 11 I N 1.615 122.138 120.570 -0.077 0.000 2.335 11 I HA -0.271 3.898 4.170 -0.002 0.000 0.251 11 I C 2.406 178.451 176.117 -0.122 0.000 1.129 11 I CA 1.393 62.593 61.300 -0.165 0.000 1.402 11 I CB 0.287 38.084 38.000 -0.340 0.000 1.069 11 I HN -0.027 nan 8.210 nan 0.000 0.424 12 E N 0.508 120.703 120.200 -0.007 0.000 2.204 12 E HA -0.244 4.104 4.350 -0.002 0.000 0.194 12 E C 1.408 178.070 176.600 0.103 0.000 0.989 12 E CA 1.482 57.946 56.400 0.107 0.000 0.824 12 E CB -0.724 29.094 29.700 0.198 0.000 0.756 12 E HN 0.548 nan 8.360 nan 0.000 0.477 13 N N 0.698 119.428 118.700 0.049 0.000 2.171 13 N HA -0.055 4.684 4.740 -0.002 0.000 0.184 13 N C 1.742 177.268 175.510 0.027 0.000 1.021 13 N CA 2.199 55.275 53.050 0.044 0.000 0.854 13 N CB -0.488 38.014 38.487 0.027 0.000 0.994 13 N HN 0.177 nan 8.380 nan 0.000 0.426 14 T N 0.524 115.072 114.554 -0.010 0.000 2.746 14 T HA -0.048 4.301 4.350 -0.002 0.000 0.267 14 T C 1.348 176.032 174.700 -0.026 0.000 1.039 14 T CA 0.876 62.962 62.100 -0.025 0.000 1.142 14 T CB -0.157 68.680 68.868 -0.053 0.000 0.866 14 T HN 0.035 nan 8.240 nan 0.000 0.444 15 L N 0.699 121.889 121.223 -0.055 0.000 2.591 15 L HA 0.426 4.765 4.340 -0.002 0.000 0.228 15 L C 1.238 178.218 176.870 0.182 0.000 1.133 15 L CA -0.246 54.567 54.840 -0.045 0.000 0.880 15 L CB -1.031 40.791 42.059 -0.396 0.000 1.033 15 L HN 0.107 nan 8.230 nan 0.000 0.450 16 A N 0.464 123.391 122.820 0.179 0.000 2.548 16 A HA 0.139 4.458 4.320 -0.002 0.000 0.247 16 A C 1.086 178.768 177.584 0.163 0.000 1.067 16 A CA 0.141 52.304 52.037 0.210 0.000 0.757 16 A CB -0.320 18.758 19.000 0.130 0.000 0.996 16 A HN 0.483 nan 8.150 nan 0.000 0.504 17 K N 0.311 120.812 120.400 0.168 0.000 3.274 17 K HA -0.221 4.098 4.320 -0.002 0.000 0.300 17 K C 0.236 176.904 176.600 0.114 0.000 1.230 17 K CA 1.267 57.620 56.287 0.109 0.000 0.884 17 K CB -1.822 30.718 32.500 0.067 0.000 1.242 17 K HN 0.843 nan 8.250 nan 0.000 0.467 18 M N 2.832 122.531 119.600 0.164 0.000 2.252 18 M HA -0.025 4.454 4.480 -0.002 0.000 0.348 18 M C 0.588 176.955 176.300 0.113 0.000 1.334 18 M CA 0.262 55.634 55.300 0.120 0.000 1.071 18 M CB 0.419 33.089 32.600 0.116 0.000 1.763 18 M HN 0.177 nan 8.290 nan 0.000 0.452 19 D N 3.166 123.607 120.400 0.069 0.000 2.398 19 D HA 0.086 4.724 4.640 -0.002 0.000 0.247 19 D C 0.157 176.495 176.300 0.064 0.000 1.227 19 D CA -0.324 53.713 54.000 0.061 0.000 0.980 19 D CB 0.461 41.285 40.800 0.038 0.000 1.106 19 D HN 0.570 nan 8.370 nan 0.000 0.493 20 D N 0.050 120.485 120.400 0.059 0.000 2.117 20 D HA -0.029 4.610 4.640 -0.002 0.000 0.197 20 D C 2.167 178.492 176.300 0.042 0.000 0.987 20 D CA 1.815 55.853 54.000 0.063 0.000 0.829 20 D CB -0.796 40.038 40.800 0.057 0.000 0.961 20 D HN 0.648 nan 8.370 nan 0.000 0.460 21 G N 0.719 109.535 108.800 0.027 0.000 2.491 21 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.218 21 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.218 21 G C 1.512 176.409 174.900 -0.005 0.000 1.180 21 G CA 0.899 46.005 45.100 0.010 0.000 0.774 21 G HN 0.308 nan 8.290 nan 0.000 0.562 22 Q N -0.608 119.189 119.800 -0.004 0.000 2.079 22 Q HA 0.009 4.347 4.340 -0.002 0.000 0.200 22 Q C 2.548 178.523 176.000 -0.043 0.000 0.974 22 Q CA 0.917 56.704 55.803 -0.027 0.000 0.840 22 Q CB -0.266 28.463 28.738 -0.015 0.000 0.898 22 Q HN 0.393 nan 8.270 nan 0.000 0.430 23 L N 1.413 122.631 121.223 -0.008 0.000 2.127 23 L HA -0.190 4.148 4.340 -0.002 0.000 0.211 23 L C 1.326 178.160 176.870 -0.059 0.000 1.089 23 L CA 1.692 56.521 54.840 -0.019 0.000 0.757 23 L CB -0.271 41.834 42.059 0.076 0.000 0.899 23 L HN 0.117 nan 8.230 nan 0.000 0.434 24 D N -0.763 119.619 120.400 -0.030 0.000 2.350 24 D HA -0.076 4.563 4.640 -0.002 0.000 0.216 24 D C 1.938 178.193 176.300 -0.075 0.000 0.968 24 D CA 1.129 55.107 54.000 -0.037 0.000 0.894 24 D CB -0.175 40.621 40.800 -0.006 0.000 0.909 24 D HN 0.483 nan 8.370 nan 0.000 0.520 25 G N -0.178 108.561 108.800 -0.102 0.000 2.985 25 G HA2 0.107 4.066 3.960 -0.002 0.000 0.209 25 G HA3 0.107 4.066 3.960 -0.002 0.000 0.209 25 G C 0.705 175.491 174.900 -0.190 0.000 1.165 25 G CA -0.242 44.781 45.100 -0.129 0.000 0.776 25 G HN 0.175 nan 8.290 nan 0.000 0.541 26 L N 0.236 121.297 121.223 -0.270 0.000 2.452 26 L HA 0.333 4.671 4.340 -0.002 0.000 0.267 26 L C 1.846 178.486 176.870 -0.385 0.000 1.188 26 L CA -0.465 54.096 54.840 -0.464 0.000 0.821 26 L CB 1.174 42.741 42.059 -0.821 0.000 1.102 26 L HN 0.089 nan 8.230 nan 0.000 0.470 27 A N 2.443 125.057 122.820 -0.345 0.000 2.206 27 A HA 0.112 4.431 4.320 -0.002 0.000 0.211 27 A C 0.260 177.855 177.584 0.019 0.000 1.158 27 A CA 0.573 52.561 52.037 -0.082 0.000 0.761 27 A CB -0.537 18.520 19.000 0.095 0.000 0.801 27 A HN 0.576 nan 8.150 nan 0.000 0.473 28 F N -3.880 116.097 119.950 0.045 0.000 2.629 28 F HA 0.733 5.260 4.527 -0.000 0.000 0.316 28 F C 0.371 176.239 175.800 0.113 0.000 1.081 28 F CA -1.523 56.533 58.000 0.094 0.000 0.954 28 F CB 0.456 39.581 39.000 0.209 0.000 1.337 28 F HN -0.019 nan 8.300 nan 0.000 0.474 29 G N 0.221 109.224 108.800 0.338 0.000 2.441 29 G HA2 0.507 4.465 3.960 -0.002 0.000 0.243 29 G HA3 0.507 4.465 3.960 -0.002 0.000 0.243 29 G C -1.166 173.968 174.900 0.389 0.000 1.281 29 G CA -0.037 45.198 45.100 0.225 0.000 0.854 29 G HN 1.186 nan 8.290 nan 0.000 0.560 30 A N 1.955 124.891 122.820 0.194 0.000 2.408 30 A HA 0.711 5.030 4.320 -0.002 0.000 0.295 30 A C -0.627 177.020 177.584 0.105 0.000 1.040 30 A CA -0.558 51.672 52.037 0.321 0.000 0.707 30 A CB 1.133 20.360 19.000 0.379 0.000 1.235 30 A HN 0.663 nan 8.150 nan 0.000 0.418 31 I N 1.410 122.022 120.570 0.071 0.000 2.545 31 I HA 0.422 4.591 4.170 -0.002 0.000 0.292 31 I C -0.134 175.988 176.117 0.009 0.000 1.040 31 I CA -0.447 60.835 61.300 -0.029 0.000 1.068 31 I CB 2.246 40.114 38.000 -0.221 0.000 1.251 31 I HN 0.761 nan 8.210 nan 0.000 0.424 32 Q N 6.355 126.097 119.800 -0.096 0.000 2.322 32 Q HA 0.651 4.990 4.340 -0.002 0.000 0.265 32 Q C -1.750 174.113 176.000 -0.228 0.000 0.985 32 Q CA -0.648 54.911 55.803 -0.406 0.000 0.849 32 Q CB 1.835 30.132 28.738 -0.734 0.000 1.274 32 Q HN 0.608 nan 8.270 nan 0.000 0.449 33 L N 2.905 124.036 121.223 -0.154 0.000 2.342 33 L HA 0.430 4.769 4.340 -0.002 0.000 0.271 33 L C -0.044 176.903 176.870 0.129 0.000 1.008 33 L CA -1.137 53.713 54.840 0.017 0.000 0.818 33 L CB 1.580 43.700 42.059 0.101 0.000 1.296 33 L HN 0.779 nan 8.230 nan 0.000 0.427 34 D N 0.894 121.384 120.400 0.150 0.000 2.433 34 D HA 0.084 4.722 4.640 -0.002 0.000 0.255 34 D C 1.184 177.764 176.300 0.467 0.000 1.226 34 D CA -0.238 53.891 54.000 0.214 0.000 1.015 34 D CB 0.808 41.675 40.800 0.112 0.000 1.091 34 D HN 0.566 nan 8.370 nan 0.000 0.527 35 G N -1.146 107.915 108.800 0.435 0.000 2.509 35 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.218 35 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.218 35 G C 0.819 175.919 174.900 0.332 0.000 1.124 35 G CA 0.278 45.609 45.100 0.385 0.000 0.776 35 G HN 0.477 nan 8.290 nan 0.000 0.547 36 D N 0.032 120.607 120.400 0.292 0.000 2.348 36 D HA 0.141 4.780 4.640 -0.002 0.000 0.211 36 D C 2.003 178.495 176.300 0.320 0.000 0.998 36 D CA 0.933 55.092 54.000 0.265 0.000 0.873 36 D CB 0.222 41.118 40.800 0.161 0.000 0.925 36 D HN 0.375 nan 8.370 nan 0.000 0.524 37 G N 1.009 110.023 108.800 0.357 0.000 2.157 37 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.239 37 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.239 37 G C 0.121 175.062 174.900 0.069 0.000 0.982 37 G CA -0.483 44.759 45.100 0.237 0.000 0.650 37 G HN 0.162 nan 8.290 nan 0.000 0.527 38 N N 0.382 119.132 118.700 0.083 0.000 2.518 38 N HA 0.359 5.098 4.740 -0.002 0.000 0.266 38 N C 0.669 176.182 175.510 0.005 0.000 1.196 38 N CA 0.052 53.119 53.050 0.028 0.000 0.947 38 N CB 0.853 39.360 38.487 0.032 0.000 1.098 38 N HN 0.338 nan 8.380 nan 0.000 0.450 39 I N 2.759 123.323 120.570 -0.010 0.000 2.396 39 I HA 0.007 4.176 4.170 -0.002 0.000 0.289 39 I C 1.434 177.546 176.117 -0.008 0.000 1.056 39 I CA -0.100 61.196 61.300 -0.007 0.000 1.365 39 I CB 0.631 38.648 38.000 0.029 0.000 1.407 39 I HN 0.368 nan 8.210 nan 0.000 0.509 40 L N 5.268 126.475 121.223 -0.026 0.000 2.316 40 L HA 0.211 4.550 4.340 -0.002 0.000 0.207 40 L C 0.638 177.505 176.870 -0.005 0.000 1.070 40 L CA 0.546 55.364 54.840 -0.035 0.000 0.820 40 L CB -0.036 41.969 42.059 -0.090 0.000 0.992 40 L HN 0.621 nan 8.230 nan 0.000 0.466 41 Q N -1.237 118.573 119.800 0.018 0.000 2.416 41 Q HA 0.432 4.771 4.340 -0.002 0.000 0.281 41 Q C -1.915 174.200 176.000 0.192 0.000 1.067 41 Q CA -0.636 55.224 55.803 0.095 0.000 0.809 41 Q CB 3.271 32.070 28.738 0.101 0.000 1.418 41 Q HN -0.048 nan 8.270 nan 0.000 0.411 42 Y N 2.315 122.649 120.300 0.056 0.000 2.313 42 Y HA 0.213 4.763 4.550 -0.001 0.000 0.320 42 Y C -1.306 174.638 175.900 0.073 0.000 1.171 42 Y CA -0.832 57.306 58.100 0.064 0.000 1.093 42 Y CB 0.932 39.414 38.460 0.036 0.000 1.224 42 Y HN 0.812 nan 8.280 nan 0.000 0.421 43 N N 3.226 121.942 118.700 0.027 0.000 2.447 43 N HA 0.482 5.221 4.740 -0.002 0.000 0.271 43 N C 0.703 176.257 175.510 0.073 0.000 1.226 43 N CA 0.090 53.176 53.050 0.061 0.000 0.980 43 N CB 1.240 39.733 38.487 0.011 0.000 1.206 43 N HN 0.630 nan 8.380 nan 0.000 0.558 44 A N 0.117 122.971 122.820 0.057 0.000 1.898 44 A HA 0.057 4.376 4.320 -0.002 0.000 0.216 44 A C 2.159 179.773 177.584 0.051 0.000 1.181 44 A CA 2.129 54.206 52.037 0.066 0.000 0.620 44 A CB -1.412 17.609 19.000 0.034 0.000 0.819 44 A HN 0.883 nan 8.150 nan 0.000 0.442 45 A N -0.285 122.541 122.820 0.009 0.000 1.933 45 A HA -0.155 4.163 4.320 -0.002 0.000 0.218 45 A C 1.959 179.571 177.584 0.048 0.000 1.175 45 A CA 2.144 54.192 52.037 0.018 0.000 0.628 45 A CB -0.452 18.538 19.000 -0.015 0.000 0.814 45 A HN 0.547 nan 8.150 nan 0.000 0.444 46 E N 0.015 120.215 120.200 -0.001 0.000 2.077 46 E HA -0.056 4.293 4.350 -0.002 0.000 0.193 46 E C 2.002 178.669 176.600 0.111 0.000 0.989 46 E CA 1.550 57.927 56.400 -0.039 0.000 0.800 46 E CB -0.802 28.632 29.700 -0.444 0.000 0.746 46 E HN 0.401 nan 8.360 nan 0.000 0.452 47 G N 0.051 108.981 108.800 0.217 0.000 2.450 47 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.220 47 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.220 47 G C 1.480 176.483 174.900 0.172 0.000 1.130 47 G CA 1.050 46.327 45.100 0.295 0.000 0.760 47 G HN 0.420 nan 8.290 nan 0.000 0.557 48 D N 0.143 120.617 120.400 0.123 0.000 2.144 48 D HA -0.032 4.607 4.640 -0.002 0.000 0.200 48 D C 2.462 178.827 176.300 0.107 0.000 0.978 48 D CA 0.515 54.571 54.000 0.095 0.000 0.833 48 D CB -0.138 40.703 40.800 0.068 0.000 0.961 48 D HN 0.373 nan 8.370 nan 0.000 0.470 49 I N -0.171 120.476 120.570 0.129 0.000 2.252 49 I HA -0.183 3.986 4.170 -0.002 0.000 0.245 49 I C 2.195 178.426 176.117 0.189 0.000 1.102 49 I CA 1.636 63.029 61.300 0.154 0.000 1.385 49 I CB -0.259 37.852 38.000 0.185 0.000 1.064 49 I HN 0.216 nan 8.210 nan 0.000 0.414 50 T N -3.459 111.220 114.554 0.208 0.000 2.990 50 T HA 0.343 4.692 4.350 -0.002 0.000 0.250 50 T C 1.566 176.353 174.700 0.144 0.000 1.041 50 T CA 0.508 62.735 62.100 0.212 0.000 1.010 50 T CB 0.920 69.935 68.868 0.245 0.000 1.003 50 T HN 0.465 nan 8.240 nan 0.000 0.499 51 G N 1.649 110.526 108.800 0.129 0.000 2.225 51 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.254 51 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.254 51 G C 0.214 175.155 174.900 0.070 0.000 0.988 51 G CA -0.039 45.111 45.100 0.083 0.000 0.625 51 G HN 0.684 nan 8.290 nan 0.000 0.527 52 R N 0.901 121.459 120.500 0.096 0.000 2.679 52 R HA 0.534 4.872 4.340 -0.002 0.000 0.269 52 R C -0.201 176.104 176.300 0.009 0.000 1.076 52 R CA -0.305 55.802 56.100 0.010 0.000 1.160 52 R CB 0.398 30.657 30.300 -0.068 0.000 1.054 52 R HN 0.206 nan 8.270 nan 0.000 0.507 53 D N 1.632 121.990 120.400 -0.069 0.000 2.280 53 D HA 0.239 4.878 4.640 -0.002 0.000 0.236 53 D C -1.807 174.423 176.300 -0.117 0.000 1.082 53 D CA -2.409 51.565 54.000 -0.043 0.000 0.834 53 D CB 1.550 42.331 40.800 -0.031 0.000 1.100 53 D HN 0.126 nan 8.370 nan 0.000 0.486 54 P HA -0.151 nan 4.420 nan 0.000 0.215 54 P C 0.847 178.093 177.300 -0.091 0.000 1.157 54 P CA 1.498 64.572 63.100 -0.043 0.000 0.874 54 P CB 0.292 32.116 31.700 0.207 0.000 0.790 55 K N -0.603 119.776 120.400 -0.036 0.000 2.442 55 K HA -0.084 4.235 4.320 -0.002 0.000 0.198 55 K C 1.948 178.509 176.600 -0.066 0.000 1.042 55 K CA 0.835 57.101 56.287 -0.034 0.000 0.958 55 K CB -0.154 32.339 32.500 -0.013 0.000 0.766 55 K HN 0.352 nan 8.250 nan 0.000 0.474 56 Q N 0.135 119.876 119.800 -0.098 0.000 2.424 56 Q HA -0.029 4.310 4.340 -0.002 0.000 0.204 56 Q C 1.889 177.805 176.000 -0.140 0.000 0.933 56 Q CA 0.855 56.597 55.803 -0.102 0.000 0.929 56 Q CB 0.493 29.175 28.738 -0.092 0.000 1.037 56 Q HN 0.254 nan 8.270 nan 0.000 0.511 57 V N -3.158 116.625 119.914 -0.219 0.000 3.523 57 V HA 0.207 4.325 4.120 -0.002 0.000 0.255 57 V C 1.049 177.043 176.094 -0.167 0.000 1.226 57 V CA -0.127 62.022 62.300 -0.252 0.000 1.092 57 V CB -0.047 31.500 31.823 -0.459 0.000 0.817 57 V HN 0.034 nan 8.190 nan 0.000 0.458 58 I N 2.918 123.413 120.570 -0.124 0.000 2.683 58 I HA 0.427 4.596 4.170 -0.002 0.000 0.286 58 I C 1.585 177.675 176.117 -0.045 0.000 1.175 58 I CA 1.683 62.953 61.300 -0.050 0.000 1.429 58 I CB 0.396 38.388 38.000 -0.014 0.000 1.371 58 I HN 0.506 nan 8.210 nan 0.000 0.569 59 G N 4.659 113.440 108.800 -0.032 0.000 2.213 59 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.236 59 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.236 59 G C 0.366 175.244 174.900 -0.036 0.000 0.991 59 G CA -0.387 44.696 45.100 -0.028 0.000 0.629 59 G HN 0.544 nan 8.290 nan 0.000 0.517 60 K N 0.584 120.952 120.400 -0.052 0.000 2.107 60 K HA 0.332 4.651 4.320 -0.002 0.000 0.251 60 K C -0.100 176.466 176.600 -0.057 0.000 1.012 60 K CA -0.669 55.580 56.287 -0.064 0.000 0.920 60 K CB 0.599 33.043 32.500 -0.093 0.000 1.033 60 K HN 0.166 nan 8.250 nan 0.000 0.478 61 N N 1.791 120.448 118.700 -0.073 0.000 2.419 61 N HA 0.007 4.746 4.740 -0.002 0.000 0.264 61 N C 0.357 175.773 175.510 -0.157 0.000 1.031 61 N CA -0.034 52.972 53.050 -0.074 0.000 0.951 61 N CB 0.521 38.974 38.487 -0.058 0.000 1.101 61 N HN 0.486 nan 8.380 nan 0.000 0.488 62 F N 4.490 124.198 119.950 -0.404 0.000 2.134 62 F HA -0.086 4.438 4.527 -0.004 0.000 0.299 62 F C 1.046 176.393 175.800 -0.754 0.000 1.097 62 F CA 1.600 59.215 58.000 -0.641 0.000 1.264 62 F CB -0.058 38.392 39.000 -0.916 0.000 1.001 62 F HN 0.540 nan 8.300 nan 0.000 0.479 63 F N -0.053 119.677 119.950 -0.367 0.000 2.335 63 F HA 0.045 4.570 4.527 -0.004 0.000 0.296 63 F C 2.399 177.919 175.800 -0.466 0.000 1.091 63 F CA 0.972 58.642 58.000 -0.550 0.000 1.399 63 F CB -0.505 37.996 39.000 -0.832 0.000 1.067 63 F HN -0.180 nan 8.300 nan 0.000 0.520 64 K N 0.136 120.412 120.400 -0.207 0.000 2.044 64 K HA -0.099 4.220 4.320 -0.002 0.000 0.204 64 K C 1.074 177.535 176.600 -0.232 0.000 1.049 64 K CA 1.739 57.916 56.287 -0.184 0.000 0.945 64 K CB 0.077 32.505 32.500 -0.120 0.000 0.724 64 K HN 0.101 nan 8.250 nan 0.000 0.440 65 D N -0.566 119.680 120.400 -0.255 0.000 2.840 65 D HA -0.027 4.612 4.640 -0.002 0.000 0.277 65 D C 1.959 178.079 176.300 -0.301 0.000 1.066 65 D CA 0.620 54.480 54.000 -0.234 0.000 0.979 65 D CB -0.056 40.647 40.800 -0.163 0.000 1.157 65 D HN 0.004 nan 8.370 nan 0.000 0.466 66 V N 0.963 120.656 119.914 -0.369 0.000 2.535 66 V HA 0.123 4.241 4.120 -0.002 0.000 0.246 66 V C 1.281 177.067 176.094 -0.512 0.000 1.045 66 V CA 1.383 63.458 62.300 -0.374 0.000 1.058 66 V CB -0.168 31.449 31.823 -0.343 0.000 0.689 66 V HN 0.225 nan 8.190 nan 0.000 0.461 67 A N 0.192 122.522 122.820 -0.817 0.000 3.297 67 A HA 0.489 4.807 4.320 -0.002 0.000 0.304 67 A C -1.392 175.777 177.584 -0.691 0.000 0.963 67 A CA -0.739 50.740 52.037 -0.929 0.000 0.935 67 A CB 0.218 18.144 19.000 -1.790 0.000 1.093 67 A HN 0.316 nan 8.150 nan 0.000 0.480 68 P HA -0.141 nan 4.420 nan 0.000 0.222 68 P C 1.650 178.819 177.300 -0.219 0.000 1.147 68 P CA 1.546 64.401 63.100 -0.409 0.000 0.790 68 P CB -0.401 30.972 31.700 -0.546 0.000 0.780 69 C N -1.104 118.104 119.300 -0.155 0.000 2.437 69 C HA 0.020 4.478 4.460 -0.002 0.000 0.283 69 C C 2.498 177.614 174.990 0.209 0.000 1.424 69 C CA 1.164 60.227 59.018 0.074 0.000 1.782 69 C CB -2.430 25.420 27.740 0.184 0.000 1.833 69 C HN 0.344 nan 8.230 nan 0.000 0.532 70 T N -3.279 111.255 114.554 -0.033 0.000 3.107 70 T HA 0.047 4.396 4.350 -0.002 0.000 0.249 70 T C 0.355 175.118 174.700 0.106 0.000 1.096 70 T CA 0.664 62.690 62.100 -0.123 0.000 1.012 70 T CB -0.546 67.801 68.868 -0.869 0.000 0.977 70 T HN 0.488 nan 8.240 nan 0.000 0.527 71 D N 3.038 123.488 120.400 0.084 0.000 2.508 71 D HA 0.320 4.959 4.640 -0.002 0.000 0.224 71 D C -0.323 176.080 176.300 0.171 0.000 1.171 71 D CA -0.037 54.035 54.000 0.121 0.000 1.006 71 D CB -0.268 40.530 40.800 -0.003 0.000 1.073 71 D HN 0.572 nan 8.370 nan 0.000 0.513 72 S N 1.746 117.588 115.700 0.236 0.000 2.587 72 S HA 0.463 4.932 4.470 -0.002 0.000 0.269 72 S C -2.511 172.191 174.600 0.169 0.000 1.154 72 S CA -1.119 57.205 58.200 0.206 0.000 0.824 72 S CB 1.868 65.236 63.200 0.280 0.000 1.118 72 S HN -0.064 nan 8.310 nan 0.000 0.462 73 P HA -0.012 nan 4.420 nan 0.000 0.218 73 P C 0.684 178.008 177.300 0.040 0.000 1.148 73 P CA 1.247 64.367 63.100 0.034 0.000 0.822 73 P CB 0.009 31.719 31.700 0.016 0.000 0.784 74 E N -2.820 117.451 120.200 0.119 0.000 2.427 74 E HA 0.003 4.351 4.350 -0.002 0.000 0.196 74 E C 1.319 177.907 176.600 -0.020 0.000 1.028 74 E CA 0.700 57.147 56.400 0.078 0.000 0.864 74 E CB -0.391 29.462 29.700 0.254 0.000 0.813 74 E HN 0.349 nan 8.360 nan 0.000 0.514 75 F N -2.338 117.593 119.950 -0.031 0.000 2.017 75 F HA 0.097 4.622 4.527 -0.003 0.000 0.245 75 F C 1.573 177.453 175.800 0.134 0.000 1.060 75 F CA -0.462 57.534 58.000 -0.008 0.000 1.231 75 F CB -0.084 38.855 39.000 -0.101 0.000 1.527 75 F HN -0.067 nan 8.300 nan 0.000 0.636 76 Y N 1.038 121.501 120.300 0.273 0.000 2.333 76 Y HA -0.037 4.511 4.550 -0.003 0.000 0.290 76 Y C 2.069 177.906 175.900 -0.103 0.000 1.144 76 Y CA 1.378 59.337 58.100 -0.236 0.000 1.228 76 Y CB -0.368 37.753 38.460 -0.565 0.000 0.985 76 Y HN 0.235 nan 8.280 nan 0.000 0.542 77 G N 0.306 109.038 108.800 -0.113 0.000 2.402 77 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.216 77 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.216 77 G C 1.538 176.343 174.900 -0.159 0.000 1.162 77 G CA 0.799 45.771 45.100 -0.213 0.000 0.777 77 G HN 0.341 nan 8.290 nan 0.000 0.539 78 K N -0.698 119.653 120.400 -0.081 0.000 2.211 78 K HA 0.066 4.385 4.320 -0.002 0.000 0.203 78 K C 2.026 178.617 176.600 -0.015 0.000 1.050 78 K CA 0.575 56.815 56.287 -0.079 0.000 0.945 78 K CB -0.180 32.224 32.500 -0.160 0.000 0.732 78 K HN 0.355 nan 8.250 nan 0.000 0.451 79 F N 2.787 122.686 119.950 -0.085 0.000 2.098 79 F HA -0.189 4.336 4.527 -0.004 0.000 0.294 79 F C 1.768 177.446 175.800 -0.204 0.000 1.107 79 F CA 1.440 59.410 58.000 -0.050 0.000 1.234 79 F CB -0.053 39.033 39.000 0.144 0.000 1.002 79 F HN -0.168 nan 8.300 nan 0.000 0.472 80 K N 0.298 120.591 120.400 -0.178 0.000 2.013 80 K HA -0.312 4.007 4.320 -0.002 0.000 0.225 80 K C 2.041 178.452 176.600 -0.316 0.000 1.056 80 K CA 2.008 58.106 56.287 -0.315 0.000 0.971 80 K CB -1.233 31.013 32.500 -0.422 0.000 0.731 80 K HN 0.238 nan 8.250 nan 0.000 0.450 81 E N 0.872 120.921 120.200 -0.252 0.000 2.026 81 E HA -0.214 4.134 4.350 -0.002 0.000 0.206 81 E C 2.368 178.845 176.600 -0.206 0.000 1.028 81 E CA 2.218 58.504 56.400 -0.190 0.000 0.845 81 E CB -0.901 28.713 29.700 -0.143 0.000 0.772 81 E HN 0.477 nan 8.360 nan 0.000 0.462 82 G N 0.665 109.331 108.800 -0.223 0.000 2.503 82 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.221 82 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.221 82 G C 1.879 176.599 174.900 -0.299 0.000 1.131 82 G CA 1.349 46.322 45.100 -0.211 0.000 0.756 82 G HN 0.272 nan 8.290 nan 0.000 0.572 83 V N 1.330 120.912 119.914 -0.552 0.000 2.244 83 V HA -0.075 4.044 4.120 -0.002 0.000 0.244 83 V C 3.330 179.252 176.094 -0.287 0.000 1.042 83 V CA 2.082 63.978 62.300 -0.673 0.000 1.006 83 V CB -0.907 30.288 31.823 -1.048 0.000 0.641 83 V HN 0.476 nan 8.190 nan 0.000 0.446 84 A N -0.370 122.307 122.820 -0.237 0.000 1.978 84 A HA -0.205 4.113 4.320 -0.002 0.000 0.220 84 A C 2.361 179.893 177.584 -0.087 0.000 1.170 84 A CA 2.294 54.253 52.037 -0.129 0.000 0.636 84 A CB -0.588 18.340 19.000 -0.121 0.000 0.810 84 A HN 0.544 nan 8.150 nan 0.000 0.448 85 S N -1.788 113.854 115.700 -0.096 0.000 2.489 85 S HA 0.299 4.768 4.470 -0.002 0.000 0.228 85 S C 1.619 176.200 174.600 -0.031 0.000 0.995 85 S CA 0.943 59.108 58.200 -0.058 0.000 0.934 85 S CB -0.092 63.073 63.200 -0.059 0.000 0.771 85 S HN 1.647 nan 8.310 nan 0.000 0.522 86 G N 2.336 111.120 108.800 -0.026 0.000 2.184 86 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.264 86 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.264 86 G C -0.245 174.676 174.900 0.035 0.000 0.975 86 G CA 0.095 45.210 45.100 0.025 0.000 0.642 86 G HN 0.571 nan 8.290 nan 0.000 0.536 87 N N -0.060 118.646 118.700 0.010 0.000 2.617 87 N HA 0.488 5.227 4.740 -0.002 0.000 0.263 87 N C -1.272 174.244 175.510 0.010 0.000 1.074 87 N CA -0.409 52.653 53.050 0.020 0.000 0.841 87 N CB 2.200 40.694 38.487 0.012 0.000 1.221 87 N HN 0.327 nan 8.380 nan 0.000 0.529 88 L N 2.273 123.519 121.223 0.038 0.000 2.356 88 L HA 0.640 4.979 4.340 -0.002 0.000 0.277 88 L C -1.033 175.888 176.870 0.086 0.000 0.996 88 L CA -0.185 54.674 54.840 0.032 0.000 0.822 88 L CB 1.322 43.375 42.059 -0.010 0.000 1.256 88 L HN 0.443 nan 8.230 nan 0.000 0.413 89 N N 2.585 121.347 118.700 0.104 0.000 3.112 89 N HA 0.323 5.062 4.740 -0.002 0.000 0.231 89 N C -1.804 173.818 175.510 0.187 0.000 1.385 89 N CA -0.075 53.076 53.050 0.168 0.000 0.790 89 N CB 1.186 39.765 38.487 0.153 0.000 1.563 89 N HN 0.674 nan 8.380 nan 0.000 0.613 90 T N 2.520 117.233 114.554 0.266 0.000 2.916 90 T HA 0.687 5.036 4.350 -0.002 0.000 0.305 90 T C -1.363 173.544 174.700 0.345 0.000 1.119 90 T CA -0.377 61.883 62.100 0.267 0.000 1.008 90 T CB 0.769 69.784 68.868 0.245 0.000 1.129 90 T HN 0.302 nan 8.240 nan 0.000 0.480 91 M N 4.868 124.623 119.600 0.258 0.000 2.327 91 M HA 0.681 5.160 4.480 -0.002 0.000 0.298 91 M C -1.407 175.039 176.300 0.243 0.000 1.065 91 M CA -0.772 54.614 55.300 0.144 0.000 0.916 91 M CB 1.904 34.500 32.600 -0.007 0.000 1.630 91 M HN 0.684 nan 8.290 nan 0.000 0.442 92 F N -1.030 118.973 119.950 0.087 0.000 2.678 92 F HA 0.648 5.171 4.527 -0.007 0.000 0.308 92 F C -1.022 174.844 175.800 0.110 0.000 1.118 92 F CA -1.121 56.929 58.000 0.084 0.000 0.959 92 F CB 1.069 40.116 39.000 0.078 0.000 1.305 92 F HN 0.458 nan 8.300 nan 0.000 0.443 93 E N 1.124 121.464 120.200 0.232 0.000 2.318 93 E HA 0.458 4.807 4.350 -0.002 0.000 0.265 93 E C -1.823 175.007 176.600 0.384 0.000 1.069 93 E CA -0.670 55.825 56.400 0.158 0.000 0.893 93 E CB 1.972 31.724 29.700 0.088 0.000 1.076 93 E HN 0.688 nan 8.360 nan 0.000 0.414 94 Y N -0.590 119.759 120.300 0.082 0.000 2.656 94 Y HA 0.200 4.749 4.550 -0.002 0.000 0.334 94 Y C -1.181 174.719 175.900 0.000 0.000 1.179 94 Y CA -0.565 57.644 58.100 0.181 0.000 1.050 94 Y CB 2.334 41.050 38.460 0.427 0.000 1.308 94 Y HN 0.360 nan 8.280 nan 0.000 0.456 95 T N 4.343 118.838 114.554 -0.099 0.000 2.786 95 T HA 0.482 4.831 4.350 -0.002 0.000 0.283 95 T C -1.082 173.807 174.700 0.316 0.000 0.992 95 T CA -0.378 61.725 62.100 0.006 0.000 0.954 95 T CB 0.108 68.955 68.868 -0.036 0.000 0.934 95 T HN 0.350 nan 8.240 nan 0.000 0.440 96 F N 3.202 123.294 119.950 0.237 0.000 2.411 96 F HA 0.322 4.854 4.527 0.008 0.000 0.355 96 F C 0.831 176.716 175.800 0.143 0.000 1.117 96 F CA -0.870 57.267 58.000 0.228 0.000 1.139 96 F CB 1.105 40.237 39.000 0.221 0.000 1.120 96 F HN 0.630 nan 8.300 nan 0.000 0.493 97 D N 1.557 122.147 120.400 0.315 0.000 2.602 97 D HA 0.001 4.639 4.640 -0.002 0.000 0.265 97 D C -0.731 175.671 176.300 0.170 0.000 1.454 97 D CA -0.196 53.920 54.000 0.194 0.000 0.795 97 D CB -0.850 40.038 40.800 0.147 0.000 1.140 97 D HN 0.402 nan 8.370 nan 0.000 0.486 98 Y N 2.714 123.038 120.300 0.039 0.000 2.452 98 Y HA 0.248 4.796 4.550 -0.004 0.000 0.348 98 Y C 0.352 176.243 175.900 -0.015 0.000 0.985 98 Y CA -0.249 57.843 58.100 -0.012 0.000 1.214 98 Y CB 0.505 38.925 38.460 -0.068 0.000 1.136 98 Y HN -0.126 nan 8.280 nan 0.000 0.523 99 Q N 5.506 124.977 119.800 -0.549 0.000 2.453 99 Q HA -0.245 4.094 4.340 -0.002 0.000 0.294 99 Q C -1.056 174.827 176.000 -0.195 0.000 1.295 99 Q CA 1.525 57.048 55.803 -0.465 0.000 0.853 99 Q CB -1.636 26.674 28.738 -0.712 0.000 1.193 99 Q HN 0.889 nan 8.270 nan 0.000 0.461 100 M N -4.456 115.089 119.600 -0.092 0.000 2.643 100 M HA 0.432 4.910 4.480 -0.002 0.000 0.276 100 M C -0.719 175.592 176.300 0.017 0.000 1.200 100 M CA -0.891 54.401 55.300 -0.014 0.000 0.863 100 M CB 1.482 34.106 32.600 0.039 0.000 1.711 100 M HN -0.162 nan 8.290 nan 0.000 0.492 101 T N 2.891 117.462 114.554 0.029 0.000 2.902 101 T HA 0.270 4.619 4.350 -0.002 0.000 0.301 101 T C -2.453 172.286 174.700 0.065 0.000 1.012 101 T CA -0.074 62.048 62.100 0.037 0.000 1.151 101 T CB -0.232 68.656 68.868 0.033 0.000 0.946 101 T HN 0.410 nan 8.240 nan 0.000 0.542 102 P HA 0.148 nan 4.420 nan 0.000 0.264 102 P C -0.636 176.711 177.300 0.077 0.000 1.193 102 P CA 0.082 63.232 63.100 0.083 0.000 0.763 102 P CB 0.355 32.090 31.700 0.058 0.000 0.810 103 T N 3.414 118.031 114.554 0.105 0.000 2.881 103 T HA 0.282 4.631 4.350 -0.002 0.000 0.291 103 T C -0.415 174.288 174.700 0.004 0.000 0.990 103 T CA -0.800 61.341 62.100 0.069 0.000 0.976 103 T CB 1.124 70.063 68.868 0.119 0.000 0.970 103 T HN 0.192 nan 8.240 nan 0.000 0.438 104 K N 3.018 123.401 120.400 -0.028 0.000 2.234 104 K HA 0.634 4.953 4.320 -0.002 0.000 0.282 104 K C -0.193 176.335 176.600 -0.120 0.000 1.039 104 K CA -0.532 55.712 56.287 -0.072 0.000 0.928 104 K CB 0.504 32.979 32.500 -0.041 0.000 1.039 104 K HN 0.514 nan 8.250 nan 0.000 0.470 105 V N -0.010 119.790 119.914 -0.190 0.000 3.160 105 V HA 0.560 4.679 4.120 -0.002 0.000 0.310 105 V C -1.206 174.789 176.094 -0.165 0.000 1.181 105 V CA -1.176 60.996 62.300 -0.215 0.000 1.047 105 V CB 1.733 33.337 31.823 -0.365 0.000 1.068 105 V HN 0.764 nan 8.190 nan 0.000 0.441 106 K N 1.170 121.459 120.400 -0.185 0.000 2.206 106 K HA 0.767 5.085 4.320 -0.002 0.000 0.264 106 K C -1.460 175.108 176.600 -0.053 0.000 0.967 106 K CA -0.564 55.633 56.287 -0.151 0.000 0.844 106 K CB 1.872 34.244 32.500 -0.213 0.000 1.099 106 K HN 0.720 nan 8.250 nan 0.000 0.441 107 V N 4.150 123.970 119.914 -0.156 0.000 2.513 107 V HA 0.269 4.387 4.120 -0.002 0.000 0.299 107 V C -0.578 175.457 176.094 -0.098 0.000 1.035 107 V CA -0.776 61.405 62.300 -0.197 0.000 0.889 107 V CB 1.383 32.718 31.823 -0.814 0.000 0.988 107 V HN 0.820 nan 8.190 nan 0.000 0.440 108 H N 5.460 124.526 119.070 -0.007 0.000 2.800 108 H HA 0.565 5.121 4.556 -0.000 0.000 0.322 108 H C -1.091 174.259 175.328 0.037 0.000 0.979 108 H CA -0.903 55.110 56.048 -0.059 0.000 1.277 108 H CB 1.183 30.761 29.762 -0.308 0.000 1.484 108 H HN 0.572 nan 8.280 nan 0.000 0.512 109 M N 4.921 124.570 119.600 0.082 0.000 2.238 109 M HA 0.298 4.777 4.480 -0.002 0.000 0.350 109 M C -0.746 175.539 176.300 -0.024 0.000 1.138 109 M CA -0.323 54.998 55.300 0.036 0.000 1.040 109 M CB 1.958 34.694 32.600 0.226 0.000 1.639 109 M HN 0.475 nan 8.290 nan 0.000 0.451 110 K N 2.412 122.790 120.400 -0.037 0.000 2.535 110 K HA 0.301 4.620 4.320 -0.002 0.000 0.251 110 K C -1.260 175.452 176.600 0.186 0.000 0.942 110 K CA -0.765 55.551 56.287 0.048 0.000 0.798 110 K CB 2.493 34.964 32.500 -0.048 0.000 1.267 110 K HN 0.609 nan 8.250 nan 0.000 0.434 111 K N 2.427 122.938 120.400 0.186 0.000 2.448 111 K HA 0.192 4.511 4.320 -0.002 0.000 0.278 111 K C -0.289 176.377 176.600 0.110 0.000 1.009 111 K CA 0.008 56.386 56.287 0.152 0.000 0.995 111 K CB 0.725 33.323 32.500 0.163 0.000 0.917 111 K HN 0.655 nan 8.250 nan 0.000 0.481 112 A N 3.829 126.600 122.820 -0.082 0.000 2.386 112 A HA 0.041 4.360 4.320 -0.002 0.000 0.246 112 A C 0.983 178.585 177.584 0.029 0.000 1.089 112 A CA -0.397 51.659 52.037 0.030 0.000 0.790 112 A CB 0.317 19.128 19.000 -0.314 0.000 1.042 112 A HN 0.913 nan 8.150 nan 0.000 0.497 113 L N 1.577 122.866 121.223 0.110 0.000 1.994 113 L HA -0.036 4.303 4.340 -0.002 0.000 0.208 113 L C 1.528 178.405 176.870 0.012 0.000 1.071 113 L CA 2.721 57.601 54.840 0.067 0.000 0.745 113 L CB -0.501 41.611 42.059 0.088 0.000 0.892 113 L HN 0.888 nan 8.230 nan 0.000 0.431 114 S N -1.633 114.063 115.700 -0.007 0.000 2.704 114 S HA 0.728 5.197 4.470 -0.002 0.000 0.305 114 S C 0.455 175.008 174.600 -0.077 0.000 1.107 114 S CA -0.335 57.848 58.200 -0.028 0.000 0.993 114 S CB 1.269 64.463 63.200 -0.011 0.000 1.110 114 S HN 1.016 nan 8.310 nan 0.000 0.534 115 G N 1.061 109.821 108.800 -0.068 0.000 2.552 115 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.265 115 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.265 115 G C -0.514 174.310 174.900 -0.127 0.000 1.234 115 G CA 0.541 45.587 45.100 -0.090 0.000 0.944 115 G HN 1.238 nan 8.290 nan 0.000 0.568 116 D N -0.117 120.174 120.400 -0.181 0.000 2.621 116 D HA 0.567 5.206 4.640 -0.002 0.000 0.274 116 D C -0.315 175.690 176.300 -0.492 0.000 1.215 116 D CA 0.410 54.261 54.000 -0.249 0.000 0.810 116 D CB 0.306 41.091 40.800 -0.026 0.000 1.248 116 D HN 0.572 nan 8.370 nan 0.000 0.517 117 S N 0.736 115.906 115.700 -0.883 0.000 2.627 117 S HA 0.668 5.137 4.470 -0.002 0.000 0.283 117 S C -1.411 172.361 174.600 -1.380 0.000 1.127 117 S CA -0.667 56.966 58.200 -0.946 0.000 0.863 117 S CB 1.131 63.996 63.200 -0.557 0.000 1.121 117 S HN 0.214 nan 8.310 nan 0.000 0.479 118 Y N -0.781 119.375 120.300 -0.240 0.000 2.457 118 Y HA 0.536 5.084 4.550 -0.003 0.000 0.343 118 Y C -1.140 174.589 175.900 -0.285 0.000 0.994 118 Y CA -1.022 56.988 58.100 -0.149 0.000 1.031 118 Y CB 1.015 39.497 38.460 0.036 0.000 1.246 118 Y HN 0.671 nan 8.280 nan 0.000 0.449 119 W N 1.883 123.116 121.300 -0.112 0.000 2.438 119 W HA 0.709 5.368 4.660 -0.002 0.000 0.324 119 W C -1.024 175.192 176.519 -0.504 0.000 1.119 119 W CA -0.879 56.180 57.345 -0.478 0.000 1.221 119 W CB 1.490 30.379 29.460 -0.951 0.000 1.253 119 W HN 0.138 nan 8.180 nan 0.000 0.555 120 V N 4.413 124.166 119.914 -0.269 0.000 2.376 120 V HA 0.391 4.509 4.120 -0.002 0.000 0.287 120 V C -0.653 175.311 176.094 -0.216 0.000 1.015 120 V CA -1.014 61.169 62.300 -0.194 0.000 0.834 120 V CB 0.131 31.892 31.823 -0.103 0.000 1.001 120 V HN 0.335 nan 8.190 nan 0.000 0.428 121 F N 3.492 123.531 119.950 0.149 0.000 2.450 121 F HA 0.804 5.328 4.527 -0.004 0.000 0.332 121 F C 0.044 176.080 175.800 0.394 0.000 1.093 121 F CA -1.044 57.093 58.000 0.229 0.000 1.003 121 F CB 2.106 41.080 39.000 -0.043 0.000 1.151 121 F HN 0.173 nan 8.300 nan 0.000 0.474 122 V N 2.375 122.699 119.914 0.683 0.000 2.808 122 V HA 0.506 4.625 4.120 -0.002 0.000 0.308 122 V C -0.861 175.399 176.094 0.278 0.000 1.099 122 V CA -1.076 61.490 62.300 0.444 0.000 0.920 122 V CB 2.187 34.244 31.823 0.390 0.000 1.014 122 V HN 0.811 nan 8.190 nan 0.000 0.425 123 K N 3.005 123.347 120.400 -0.096 0.000 2.480 123 K HA 0.760 5.078 4.320 -0.002 0.000 0.258 123 K C -0.842 175.646 176.600 -0.187 0.000 0.990 123 K CA -1.177 54.992 56.287 -0.197 0.000 0.857 123 K CB 2.421 34.618 32.500 -0.505 0.000 1.384 123 K HN 0.437 nan 8.250 nan 0.000 0.446 124 R N 0.666 121.097 120.500 -0.115 0.000 2.641 124 R HA 0.300 4.638 4.340 -0.002 0.000 0.269 124 R C 0.268 176.489 176.300 -0.131 0.000 1.074 124 R CA -0.495 55.548 56.100 -0.094 0.000 1.133 124 R CB 0.930 31.205 30.300 -0.042 0.000 1.029 124 R HN 0.593 nan 8.270 nan 0.000 0.488 125 V N 0.000 119.852 119.914 -0.104 0.000 2.409 125 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 125 V CA 0.000 62.245 62.300 -0.091 0.000 1.235 125 V CB 0.000 31.767 31.823 -0.093 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556