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 1oti_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAQGDIT 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 0.000 176.232 176.300 -0.113 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.090 0.000 0.988 1 M CB 0.000 32.505 32.600 -0.158 0.000 1.302 2 E N 2.907 123.039 120.200 -0.114 0.000 2.413 2 E HA 0.080 4.430 4.350 0.000 0.000 0.263 2 E C -0.899 175.619 176.600 -0.137 0.000 1.015 2 E CA 0.415 56.780 56.400 -0.058 0.000 0.916 2 E CB 0.240 29.887 29.700 -0.088 0.000 0.947 2 E HN 0.574 nan 8.360 nan 0.000 0.440 3 H N 0.642 119.695 119.070 -0.030 0.000 2.821 3 H HA 0.311 4.867 4.556 0.000 0.000 0.262 3 H C -0.712 174.613 175.328 -0.004 0.000 1.402 3 H CA -0.225 55.816 56.048 -0.012 0.000 1.293 3 H CB 0.102 29.859 29.762 -0.008 0.000 1.533 3 H HN -0.007 nan 8.280 nan 0.000 0.528 4 V N 1.736 121.675 119.914 0.042 0.000 2.577 4 V HA 0.620 4.740 4.120 0.000 0.000 0.303 4 V C 0.038 176.224 176.094 0.153 0.000 1.042 4 V CA -1.080 61.260 62.300 0.066 0.000 0.872 4 V CB 1.819 33.660 31.823 0.029 0.000 0.998 4 V HN 0.741 nan 8.190 nan 0.000 0.423 5 A N 3.971 126.840 122.820 0.083 0.000 2.310 5 A HA 0.757 5.077 4.320 0.000 0.000 0.299 5 A C -0.560 176.955 177.584 -0.115 0.000 1.147 5 A CA -0.430 51.645 52.037 0.064 0.000 0.818 5 A CB 0.448 19.458 19.000 0.016 0.000 1.096 5 A HN 0.859 nan 8.150 nan 0.000 0.495 6 F N 2.387 122.067 119.950 -0.449 0.000 2.623 6 F HA 0.356 4.884 4.527 0.001 0.000 0.383 6 F C 1.428 176.945 175.800 -0.472 0.000 1.077 6 F CA 1.697 59.165 58.000 -0.886 0.000 1.268 6 F CB 0.363 38.914 39.000 -0.747 0.000 1.053 6 F HN 1.246 nan 8.300 nan 0.000 0.571 7 G N 2.973 111.234 108.800 -0.898 0.000 2.159 7 G HA2 -0.272 3.688 3.960 0.000 0.000 0.256 7 G HA3 -0.272 3.688 3.960 0.000 0.000 0.256 7 G C 0.309 175.014 174.900 -0.325 0.000 0.977 7 G CA 0.147 44.881 45.100 -0.609 0.000 0.652 7 G HN 0.851 nan 8.290 nan 0.000 0.531 8 S N 0.721 116.259 115.700 -0.270 0.000 2.560 8 S HA 0.290 4.760 4.470 0.000 0.000 0.284 8 S C 1.446 175.983 174.600 -0.105 0.000 1.327 8 S CA -0.157 57.951 58.200 -0.153 0.000 1.055 8 S CB 1.060 64.181 63.200 -0.131 0.000 0.868 8 S HN 0.329 nan 8.310 nan 0.000 0.506 9 E N 1.930 122.091 120.200 -0.065 0.000 2.160 9 E HA -0.160 4.190 4.350 0.000 0.000 0.195 9 E C 0.617 177.210 176.600 -0.013 0.000 0.991 9 E CA 1.159 57.541 56.400 -0.030 0.000 0.810 9 E CB -0.221 29.466 29.700 -0.023 0.000 0.742 9 E HN 0.748 nan 8.360 nan 0.000 0.466 10 D N -0.705 119.678 120.400 -0.029 0.000 2.670 10 D HA 0.075 4.715 4.640 0.000 0.000 0.255 10 D C 1.347 177.623 176.300 -0.041 0.000 1.286 10 D CA -0.266 53.724 54.000 -0.018 0.000 0.830 10 D CB -0.599 40.194 40.800 -0.012 0.000 1.065 10 D HN 0.090 nan 8.370 nan 0.000 0.486 11 I N 1.261 121.783 120.570 -0.080 0.000 2.264 11 I HA -0.269 3.901 4.170 0.000 0.000 0.248 11 I C 2.155 178.189 176.117 -0.137 0.000 1.111 11 I CA 1.484 62.686 61.300 -0.163 0.000 1.382 11 I CB 0.224 38.027 38.000 -0.329 0.000 1.060 11 I HN 0.040 nan 8.210 nan 0.000 0.418 12 E N 0.475 120.650 120.200 -0.042 0.000 2.268 12 E HA -0.240 4.110 4.350 0.000 0.000 0.195 12 E C 1.402 178.033 176.600 0.052 0.000 0.995 12 E CA 1.376 57.795 56.400 0.033 0.000 0.836 12 E CB -0.689 29.108 29.700 0.161 0.000 0.763 12 E HN 0.541 nan 8.360 nan 0.000 0.491 13 N N 0.692 119.407 118.700 0.024 0.000 2.171 13 N HA -0.065 4.675 4.740 0.000 0.000 0.184 13 N C 1.697 177.215 175.510 0.014 0.000 1.021 13 N CA 2.191 55.258 53.050 0.028 0.000 0.854 13 N CB -0.434 38.063 38.487 0.016 0.000 0.994 13 N HN 0.179 nan 8.380 nan 0.000 0.426 14 T N 0.592 115.134 114.554 -0.019 0.000 2.737 14 T HA -0.037 4.313 4.350 0.000 0.000 0.265 14 T C 1.593 176.274 174.700 -0.031 0.000 1.038 14 T CA 0.770 62.853 62.100 -0.028 0.000 1.144 14 T CB -0.231 68.606 68.868 -0.052 0.000 0.866 14 T HN 0.030 nan 8.240 nan 0.000 0.434 15 L N 0.980 122.158 121.223 -0.075 0.000 2.376 15 L HA 0.236 4.577 4.340 0.000 0.000 0.219 15 L C 2.595 179.523 176.870 0.097 0.000 1.133 15 L CA 0.643 55.436 54.840 -0.078 0.000 0.816 15 L CB -0.898 40.935 42.059 -0.376 0.000 0.933 15 L HN 0.214 nan 8.230 nan 0.000 0.449 16 A N -0.627 122.267 122.820 0.124 0.000 2.067 16 A HA -0.165 4.155 4.320 0.000 0.000 0.219 16 A C 2.156 179.802 177.584 0.103 0.000 1.158 16 A CA 1.220 53.352 52.037 0.158 0.000 0.661 16 A CB -0.333 18.740 19.000 0.122 0.000 0.801 16 A HN 0.409 nan 8.150 nan 0.000 0.452 17 K N -0.932 119.508 120.400 0.067 0.000 2.444 17 K HA 0.212 4.533 4.320 0.000 0.000 0.193 17 K C -0.024 176.604 176.600 0.047 0.000 1.024 17 K CA 0.149 56.464 56.287 0.048 0.000 1.077 17 K CB 0.072 32.590 32.500 0.029 0.000 0.833 17 K HN 0.488 nan 8.250 nan 0.000 0.517 18 M N 2.114 121.749 119.600 0.059 0.000 2.300 18 M HA 0.095 4.576 4.480 0.000 0.000 0.348 18 M C -0.289 176.056 176.300 0.075 0.000 1.151 18 M CA -0.897 54.435 55.300 0.052 0.000 1.046 18 M CB 1.318 33.939 32.600 0.034 0.000 1.647 18 M HN 0.028 nan 8.290 nan 0.000 0.451 19 D N 0.949 121.381 120.400 0.055 0.000 2.478 19 D HA 0.121 4.761 4.640 0.000 0.000 0.269 19 D C 0.380 176.717 176.300 0.062 0.000 1.232 19 D CA -0.400 53.634 54.000 0.057 0.000 1.059 19 D CB 0.384 41.208 40.800 0.039 0.000 1.104 19 D HN 0.588 nan 8.370 nan 0.000 0.566 20 D N -0.838 119.597 120.400 0.059 0.000 2.117 20 D HA -0.071 4.569 4.640 0.000 0.000 0.198 20 D C 2.134 178.461 176.300 0.044 0.000 0.982 20 D CA 1.576 55.613 54.000 0.062 0.000 0.828 20 D CB -1.224 39.609 40.800 0.055 0.000 0.967 20 D HN 0.567 nan 8.370 nan 0.000 0.464 21 G N 0.327 109.147 108.800 0.032 0.000 2.446 21 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 21 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 21 G C 1.657 176.563 174.900 0.010 0.000 1.168 21 G CA 0.704 45.816 45.100 0.020 0.000 0.771 21 G HN 0.311 nan 8.290 nan 0.000 0.551 22 Q N -0.812 118.994 119.800 0.010 0.000 2.167 22 Q HA 0.039 4.380 4.340 0.000 0.000 0.202 22 Q C 2.497 178.480 176.000 -0.028 0.000 0.970 22 Q CA 0.511 56.310 55.803 -0.007 0.000 0.855 22 Q CB -0.183 28.553 28.738 -0.002 0.000 0.911 22 Q HN 0.367 nan 8.270 nan 0.000 0.438 23 L N 1.278 122.498 121.223 -0.004 0.000 2.127 23 L HA -0.195 4.145 4.340 0.000 0.000 0.211 23 L C 1.275 178.110 176.870 -0.058 0.000 1.089 23 L CA 1.713 56.539 54.840 -0.023 0.000 0.757 23 L CB -0.267 41.829 42.059 0.062 0.000 0.899 23 L HN 0.119 nan 8.230 nan 0.000 0.434 24 D N -1.080 119.304 120.400 -0.027 0.000 2.371 24 D HA -0.023 4.617 4.640 0.000 0.000 0.221 24 D C 1.883 178.145 176.300 -0.064 0.000 0.986 24 D CA 1.048 55.029 54.000 -0.032 0.000 0.899 24 D CB -0.040 40.759 40.800 -0.001 0.000 0.902 24 D HN 0.433 nan 8.370 nan 0.000 0.530 25 G N -0.209 108.541 108.800 -0.083 0.000 3.141 25 G HA2 0.154 4.114 3.960 0.000 0.000 0.218 25 G HA3 0.154 4.114 3.960 0.000 0.000 0.218 25 G C 0.652 175.449 174.900 -0.171 0.000 1.170 25 G CA -0.268 44.773 45.100 -0.098 0.000 0.769 25 G HN 0.155 nan 8.290 nan 0.000 0.546 26 L N 0.376 121.445 121.223 -0.256 0.000 2.436 26 L HA 0.342 4.683 4.340 0.000 0.000 0.265 26 L C 1.770 178.407 176.870 -0.389 0.000 1.168 26 L CA -0.512 54.056 54.840 -0.452 0.000 0.815 26 L CB 1.325 42.902 42.059 -0.803 0.000 1.109 26 L HN 0.105 nan 8.230 nan 0.000 0.462 27 A N 2.536 125.141 122.820 -0.360 0.000 2.208 27 A HA 0.144 4.465 4.320 0.000 0.000 0.209 27 A C 0.233 177.832 177.584 0.025 0.000 1.161 27 A CA 0.418 52.389 52.037 -0.110 0.000 0.782 27 A CB -0.441 18.567 19.000 0.014 0.000 0.816 27 A HN 0.579 nan 8.150 nan 0.000 0.477 28 F N -3.731 116.222 119.950 0.005 0.000 2.640 28 F HA 0.753 5.280 4.527 0.000 0.000 0.324 28 F C 0.387 176.239 175.800 0.086 0.000 1.077 28 F CA -1.508 56.524 58.000 0.054 0.000 0.965 28 F CB 0.445 39.536 39.000 0.152 0.000 1.351 28 F HN -0.028 nan 8.300 nan 0.000 0.487 29 G N 0.093 109.095 108.800 0.337 0.000 2.442 29 G HA2 0.525 4.485 3.960 0.000 0.000 0.249 29 G HA3 0.525 4.485 3.960 0.000 0.000 0.249 29 G C -1.256 173.872 174.900 0.379 0.000 1.263 29 G CA -0.101 45.129 45.100 0.215 0.000 0.846 29 G HN 1.156 nan 8.290 nan 0.000 0.555 30 A N 1.853 124.789 122.820 0.194 0.000 2.408 30 A HA 0.715 5.036 4.320 0.000 0.000 0.295 30 A C -0.672 176.995 177.584 0.138 0.000 1.040 30 A CA -0.547 51.688 52.037 0.330 0.000 0.707 30 A CB 1.138 20.365 19.000 0.379 0.000 1.235 30 A HN 0.657 nan 8.150 nan 0.000 0.418 31 I N 1.429 122.059 120.570 0.100 0.000 2.498 31 I HA 0.401 4.571 4.170 0.000 0.000 0.290 31 I C -0.131 175.971 176.117 -0.025 0.000 1.032 31 I CA -0.411 60.876 61.300 -0.022 0.000 1.073 31 I CB 2.247 40.109 38.000 -0.230 0.000 1.251 31 I HN 0.773 nan 8.210 nan 0.000 0.426 32 Q N 6.286 125.992 119.800 -0.157 0.000 2.307 32 Q HA 0.664 5.004 4.340 0.000 0.000 0.262 32 Q C -1.668 174.161 176.000 -0.285 0.000 0.961 32 Q CA -0.605 54.896 55.803 -0.503 0.000 0.882 32 Q CB 1.697 29.959 28.738 -0.794 0.000 1.264 32 Q HN 0.595 nan 8.270 nan 0.000 0.446 33 L N 2.662 123.759 121.223 -0.210 0.000 2.333 33 L HA 0.458 4.798 4.340 0.000 0.000 0.269 33 L C -0.115 176.824 176.870 0.114 0.000 1.010 33 L CA -1.143 53.678 54.840 -0.030 0.000 0.818 33 L CB 1.609 43.679 42.059 0.019 0.000 1.306 33 L HN 0.784 nan 8.230 nan 0.000 0.430 34 D N 0.500 120.990 120.400 0.151 0.000 2.447 34 D HA 0.105 4.745 4.640 0.000 0.000 0.265 34 D C 1.152 177.732 176.300 0.467 0.000 1.250 34 D CA -0.272 53.870 54.000 0.236 0.000 1.046 34 D CB 0.710 41.585 40.800 0.126 0.000 1.095 34 D HN 0.560 nan 8.370 nan 0.000 0.555 35 G N -1.351 107.702 108.800 0.422 0.000 2.598 35 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 35 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 35 G C 0.710 175.795 174.900 0.308 0.000 1.131 35 G CA 0.215 45.493 45.100 0.297 0.000 0.785 35 G HN 0.433 nan 8.290 nan 0.000 0.539 36 D N -0.205 120.376 120.400 0.301 0.000 2.339 36 D HA 0.200 4.840 4.640 0.000 0.000 0.217 36 D C 1.918 178.430 176.300 0.355 0.000 1.050 36 D CA 0.753 54.925 54.000 0.288 0.000 0.856 36 D CB 0.217 41.124 40.800 0.177 0.000 0.922 36 D HN 0.319 nan 8.370 nan 0.000 0.518 37 G N 1.017 110.048 108.800 0.384 0.000 2.141 37 G HA2 -0.252 3.708 3.960 0.000 0.000 0.242 37 G HA3 -0.252 3.708 3.960 0.000 0.000 0.242 37 G C 0.136 175.068 174.900 0.054 0.000 0.982 37 G CA -0.464 44.768 45.100 0.220 0.000 0.662 37 G HN 0.195 nan 8.290 nan 0.000 0.527 38 N N 0.288 119.036 118.700 0.080 0.000 2.513 38 N HA 0.340 5.081 4.740 0.000 0.000 0.268 38 N C 0.618 176.122 175.510 -0.009 0.000 1.180 38 N CA 0.076 53.141 53.050 0.025 0.000 0.948 38 N CB 0.901 39.409 38.487 0.034 0.000 1.083 38 N HN 0.324 nan 8.380 nan 0.000 0.455 39 I N 2.853 123.408 120.570 -0.025 0.000 2.379 39 I HA 0.017 4.187 4.170 0.000 0.000 0.290 39 I C 1.488 177.591 176.117 -0.022 0.000 1.063 39 I CA -0.149 61.133 61.300 -0.029 0.000 1.351 39 I CB 0.628 38.629 38.000 0.003 0.000 1.410 39 I HN 0.360 nan 8.210 nan 0.000 0.505 40 L N 5.303 126.500 121.223 -0.043 0.000 2.316 40 L HA 0.204 4.544 4.340 0.000 0.000 0.207 40 L C 0.584 177.444 176.870 -0.016 0.000 1.070 40 L CA 0.541 55.353 54.840 -0.046 0.000 0.820 40 L CB -0.148 41.852 42.059 -0.099 0.000 0.992 40 L HN 0.625 nan 8.230 nan 0.000 0.466 41 Q N -1.259 118.543 119.800 0.003 0.000 2.418 41 Q HA 0.426 4.766 4.340 0.000 0.000 0.282 41 Q C -1.915 174.193 176.000 0.180 0.000 1.044 41 Q CA -0.621 55.232 55.803 0.083 0.000 0.813 41 Q CB 3.192 31.983 28.738 0.089 0.000 1.428 41 Q HN -0.029 nan 8.270 nan 0.000 0.402 42 Y N 2.359 122.688 120.300 0.047 0.000 2.287 42 Y HA 0.226 4.776 4.550 0.000 0.000 0.321 42 Y C -1.253 174.689 175.900 0.070 0.000 1.173 42 Y CA -0.804 57.329 58.100 0.056 0.000 1.124 42 Y CB 0.929 39.406 38.460 0.028 0.000 1.201 42 Y HN 0.811 nan 8.280 nan 0.000 0.421 43 N N 3.193 121.894 118.700 0.001 0.000 2.447 43 N HA 0.430 5.170 4.740 0.000 0.000 0.271 43 N C 0.765 176.299 175.510 0.039 0.000 1.226 43 N CA 0.114 53.188 53.050 0.040 0.000 0.980 43 N CB 1.167 39.656 38.487 0.004 0.000 1.206 43 N HN 0.620 nan 8.380 nan 0.000 0.558 44 A N 0.029 122.873 122.820 0.040 0.000 1.930 44 A HA 0.056 4.376 4.320 0.000 0.000 0.217 44 A C 2.144 179.745 177.584 0.030 0.000 1.175 44 A CA 2.044 54.112 52.037 0.051 0.000 0.627 44 A CB -1.367 17.651 19.000 0.029 0.000 0.815 44 A HN 0.878 nan 8.150 nan 0.000 0.443 45 A N -0.919 121.895 122.820 -0.009 0.000 1.933 45 A HA -0.163 4.158 4.320 0.000 0.000 0.218 45 A C 2.131 179.726 177.584 0.019 0.000 1.175 45 A CA 2.034 54.070 52.037 -0.002 0.000 0.628 45 A CB -0.447 18.533 19.000 -0.033 0.000 0.814 45 A HN 0.539 nan 8.150 nan 0.000 0.444 46 Q N -0.017 119.763 119.800 -0.033 0.000 2.050 46 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 46 Q C 1.952 177.981 176.000 0.048 0.000 0.980 46 Q CA 2.177 57.932 55.803 -0.079 0.000 0.840 46 Q CB -1.020 27.436 28.738 -0.470 0.000 0.898 46 Q HN 0.475 nan 8.270 nan 0.000 0.424 47 G N -0.033 108.853 108.800 0.144 0.000 2.432 47 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 47 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 47 G C 0.988 175.976 174.900 0.147 0.000 1.135 47 G CA 0.958 46.210 45.100 0.254 0.000 0.767 47 G HN 0.366 nan 8.290 nan 0.000 0.550 48 D N 0.419 120.879 120.400 0.101 0.000 2.178 48 D HA -0.032 4.608 4.640 0.000 0.000 0.202 48 D C 2.473 178.826 176.300 0.088 0.000 0.974 48 D CA 0.376 54.422 54.000 0.077 0.000 0.841 48 D CB -0.022 40.810 40.800 0.052 0.000 0.953 48 D HN 0.396 nan 8.370 nan 0.000 0.478 49 I N 0.396 121.033 120.570 0.111 0.000 2.333 49 I HA -0.165 4.005 4.170 0.000 0.000 0.246 49 I C 2.210 178.425 176.117 0.163 0.000 1.106 49 I CA 1.426 62.807 61.300 0.136 0.000 1.411 49 I CB -0.094 38.008 38.000 0.168 0.000 1.082 49 I HN 0.051 nan 8.210 nan 0.000 0.420 50 T N -2.907 111.756 114.554 0.182 0.000 3.040 50 T HA 0.302 4.652 4.350 0.000 0.000 0.250 50 T C 1.537 176.310 174.700 0.122 0.000 1.058 50 T CA 0.428 62.636 62.100 0.181 0.000 0.988 50 T CB 0.709 69.709 68.868 0.221 0.000 0.993 50 T HN 0.468 nan 8.240 nan 0.000 0.519 51 G N 1.593 110.459 108.800 0.111 0.000 2.155 51 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 51 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 51 G C 0.046 174.979 174.900 0.055 0.000 0.983 51 G CA -0.075 45.066 45.100 0.068 0.000 0.676 51 G HN 0.660 nan 8.290 nan 0.000 0.528 52 R N 0.504 121.059 120.500 0.091 0.000 2.349 52 R HA 0.519 4.859 4.340 0.000 0.000 0.299 52 R C -0.174 176.145 176.300 0.031 0.000 1.027 52 R CA -0.707 55.408 56.100 0.026 0.000 0.958 52 R CB 0.817 31.105 30.300 -0.020 0.000 1.047 52 R HN 0.233 nan 8.270 nan 0.000 0.468 53 D N 3.653 124.035 120.400 -0.031 0.000 2.325 53 D HA 0.128 4.768 4.640 0.000 0.000 0.251 53 D C -1.679 174.578 176.300 -0.071 0.000 1.196 53 D CA -2.218 51.772 54.000 -0.016 0.000 0.866 53 D CB 1.324 42.108 40.800 -0.026 0.000 1.101 53 D HN 0.182 nan 8.370 nan 0.000 0.476 54 P HA -0.175 nan 4.420 nan 0.000 0.216 54 P C 0.910 178.170 177.300 -0.066 0.000 1.153 54 P CA 1.473 64.573 63.100 0.000 0.000 0.858 54 P CB 0.288 32.106 31.700 0.197 0.000 0.789 55 K N -0.501 119.885 120.400 -0.024 0.000 2.152 55 K HA -0.135 4.185 4.320 0.000 0.000 0.206 55 K C 2.116 178.679 176.600 -0.061 0.000 1.048 55 K CA 1.324 57.595 56.287 -0.028 0.000 0.933 55 K CB -0.532 31.962 32.500 -0.010 0.000 0.721 55 K HN 0.332 nan 8.250 nan 0.000 0.447 56 Q N -0.303 119.444 119.800 -0.089 0.000 2.398 56 Q HA 0.006 4.347 4.340 0.000 0.000 0.204 56 Q C 1.673 177.591 176.000 -0.136 0.000 0.932 56 Q CA 1.073 56.819 55.803 -0.096 0.000 0.916 56 Q CB 0.429 29.115 28.738 -0.086 0.000 1.024 56 Q HN 0.324 nan 8.270 nan 0.000 0.504 57 V N -2.601 117.180 119.914 -0.222 0.000 3.471 57 V HA 0.179 4.299 4.120 0.000 0.000 0.258 57 V C 1.060 177.044 176.094 -0.183 0.000 1.192 57 V CA -0.037 62.106 62.300 -0.261 0.000 1.116 57 V CB -0.218 31.311 31.823 -0.490 0.000 0.792 57 V HN 0.067 nan 8.190 nan 0.000 0.459 58 I N 2.787 123.275 120.570 -0.136 0.000 2.668 58 I HA 0.442 4.612 4.170 0.000 0.000 0.285 58 I C 1.540 177.626 176.117 -0.051 0.000 1.168 58 I CA 1.567 62.830 61.300 -0.063 0.000 1.424 58 I CB 0.423 38.408 38.000 -0.025 0.000 1.377 58 I HN 0.491 nan 8.210 nan 0.000 0.560 59 G N 4.802 113.579 108.800 -0.038 0.000 2.232 59 G HA2 -0.221 3.740 3.960 0.000 0.000 0.226 59 G HA3 -0.221 3.740 3.960 0.000 0.000 0.226 59 G C 0.384 175.264 174.900 -0.033 0.000 0.996 59 G CA -0.441 44.641 45.100 -0.029 0.000 0.626 59 G HN 0.533 nan 8.290 nan 0.000 0.509 60 K N 0.568 120.937 120.400 -0.051 0.000 2.102 60 K HA 0.333 4.653 4.320 0.000 0.000 0.244 60 K C 0.029 176.600 176.600 -0.049 0.000 1.021 60 K CA -0.570 55.684 56.287 -0.056 0.000 0.913 60 K CB 0.461 32.912 32.500 -0.082 0.000 1.062 60 K HN 0.172 nan 8.250 nan 0.000 0.485 61 N N 1.599 120.263 118.700 -0.060 0.000 2.434 61 N HA 0.013 4.753 4.740 0.000 0.000 0.272 61 N C 0.253 175.682 175.510 -0.135 0.000 1.040 61 N CA -0.031 52.983 53.050 -0.061 0.000 0.956 61 N CB 0.563 39.027 38.487 -0.038 0.000 1.108 61 N HN 0.469 nan 8.380 nan 0.000 0.481 62 F N 4.301 124.009 119.950 -0.403 0.000 2.134 62 F HA -0.048 4.479 4.527 0.000 0.000 0.299 62 F C 1.057 176.406 175.800 -0.751 0.000 1.097 62 F CA 1.466 59.089 58.000 -0.628 0.000 1.264 62 F CB -0.030 38.428 39.000 -0.904 0.000 1.001 62 F HN 0.505 nan 8.300 nan 0.000 0.479 63 F N 0.196 119.918 119.950 -0.380 0.000 2.416 63 F HA 0.077 4.605 4.527 0.001 0.000 0.296 63 F C 2.330 177.830 175.800 -0.500 0.000 1.099 63 F CA 0.999 58.629 58.000 -0.616 0.000 1.427 63 F CB -0.672 37.727 39.000 -1.000 0.000 1.079 63 F HN -0.104 nan 8.300 nan 0.000 0.536 64 K N -0.110 120.159 120.400 -0.218 0.000 2.168 64 K HA -0.045 4.275 4.320 0.000 0.000 0.201 64 K C 1.079 177.553 176.600 -0.210 0.000 1.049 64 K CA 1.341 57.523 56.287 -0.175 0.000 0.974 64 K CB 0.155 32.596 32.500 -0.098 0.000 0.792 64 K HN 0.047 nan 8.250 nan 0.000 0.463 65 D N -0.370 119.897 120.400 -0.220 0.000 2.615 65 D HA -0.015 4.625 4.640 0.000 0.000 0.259 65 D C 1.902 178.073 176.300 -0.214 0.000 0.999 65 D CA 0.645 54.537 54.000 -0.181 0.000 0.938 65 D CB 0.288 41.015 40.800 -0.123 0.000 1.121 65 D HN 0.011 nan 8.370 nan 0.000 0.487 66 V N 0.880 120.614 119.914 -0.300 0.000 2.500 66 V HA 0.189 4.309 4.120 0.000 0.000 0.243 66 V C 1.181 177.032 176.094 -0.405 0.000 1.039 66 V CA 1.155 63.285 62.300 -0.284 0.000 1.053 66 V CB 0.001 31.663 31.823 -0.269 0.000 0.695 66 V HN 0.182 nan 8.190 nan 0.000 0.463 67 A N 0.600 122.966 122.820 -0.757 0.000 3.258 67 A HA 0.510 4.830 4.320 0.000 0.000 0.318 67 A C -1.426 175.731 177.584 -0.712 0.000 0.990 67 A CA -0.862 50.648 52.037 -0.879 0.000 0.885 67 A CB 0.267 18.277 19.000 -1.649 0.000 1.090 67 A HN 0.299 nan 8.150 nan 0.000 0.479 68 P HA -0.146 nan 4.420 nan 0.000 0.220 68 P C 1.667 178.799 177.300 -0.280 0.000 1.148 68 P CA 1.598 64.418 63.100 -0.466 0.000 0.803 68 P CB -0.356 30.980 31.700 -0.608 0.000 0.782 69 C N -1.078 118.089 119.300 -0.223 0.000 2.437 69 C HA 0.007 4.467 4.460 0.000 0.000 0.283 69 C C 2.538 177.622 174.990 0.156 0.000 1.424 69 C CA 1.181 60.214 59.018 0.025 0.000 1.782 69 C CB -2.444 25.381 27.740 0.142 0.000 1.833 69 C HN 0.341 nan 8.230 nan 0.000 0.532 70 T N -3.159 111.341 114.554 -0.089 0.000 3.129 70 T HA 0.028 4.378 4.350 0.000 0.000 0.251 70 T C 0.377 175.100 174.700 0.039 0.000 1.117 70 T CA 0.697 62.666 62.100 -0.217 0.000 1.034 70 T CB -0.568 67.731 68.868 -0.949 0.000 0.968 70 T HN 0.506 nan 8.240 nan 0.000 0.526 71 D N 3.051 123.476 120.400 0.042 0.000 2.470 71 D HA 0.301 4.942 4.640 0.000 0.000 0.226 71 D C -0.370 176.040 176.300 0.184 0.000 1.196 71 D CA -0.023 54.049 54.000 0.120 0.000 0.979 71 D CB -0.217 40.582 40.800 -0.002 0.000 1.059 71 D HN 0.571 nan 8.370 nan 0.000 0.515 72 S N 1.980 117.825 115.700 0.243 0.000 2.565 72 S HA 0.472 4.942 4.470 0.000 0.000 0.269 72 S C -2.476 172.220 174.600 0.160 0.000 1.153 72 S CA -1.091 57.231 58.200 0.203 0.000 0.835 72 S CB 1.930 65.300 63.200 0.284 0.000 1.122 72 S HN -0.055 nan 8.310 nan 0.000 0.462 73 P HA -0.018 nan 4.420 nan 0.000 0.218 73 P C 0.774 178.091 177.300 0.028 0.000 1.148 73 P CA 1.262 64.378 63.100 0.026 0.000 0.822 73 P CB 0.000 31.706 31.700 0.010 0.000 0.784 74 E N -2.807 117.443 120.200 0.083 0.000 2.338 74 E HA -0.065 4.285 4.350 0.000 0.000 0.197 74 E C 1.231 177.747 176.600 -0.140 0.000 1.007 74 E CA 0.787 57.191 56.400 0.006 0.000 0.849 74 E CB -0.319 29.485 29.700 0.172 0.000 0.774 74 E HN 0.268 nan 8.360 nan 0.000 0.506 75 F N -1.961 117.934 119.950 -0.092 0.000 1.941 75 F HA 0.103 4.631 4.527 0.000 0.000 0.230 75 F C 1.510 177.384 175.800 0.122 0.000 1.181 75 F CA -0.387 57.585 58.000 -0.047 0.000 1.294 75 F CB -0.748 38.184 39.000 -0.114 0.000 1.748 75 F HN -0.098 nan 8.300 nan 0.000 0.419 76 Y N 1.587 122.053 120.300 0.276 0.000 2.151 76 Y HA -0.029 4.521 4.550 0.000 0.000 0.284 76 Y C 2.262 178.106 175.900 -0.093 0.000 1.166 76 Y CA 1.896 59.852 58.100 -0.240 0.000 1.163 76 Y CB -1.063 37.097 38.460 -0.500 0.000 0.974 76 Y HN 0.210 nan 8.280 nan 0.000 0.511 77 G N 0.018 108.771 108.800 -0.079 0.000 2.418 77 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 77 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 77 G C 1.788 176.626 174.900 -0.104 0.000 1.158 77 G CA 0.913 45.905 45.100 -0.180 0.000 0.771 77 G HN 0.395 nan 8.290 nan 0.000 0.545 78 K N -0.569 119.812 120.400 -0.031 0.000 2.097 78 K HA -0.020 4.300 4.320 0.000 0.000 0.205 78 K C 2.149 178.772 176.600 0.037 0.000 1.050 78 K CA 0.933 57.206 56.287 -0.024 0.000 0.938 78 K CB -0.279 32.183 32.500 -0.063 0.000 0.718 78 K HN 0.360 nan 8.250 nan 0.000 0.442 79 F N 3.272 123.213 119.950 -0.015 0.000 2.075 79 F HA -0.262 4.266 4.527 0.001 0.000 0.297 79 F C 2.217 177.933 175.800 -0.140 0.000 1.113 79 F CA 1.971 59.969 58.000 -0.002 0.000 1.218 79 F CB -0.160 38.934 39.000 0.157 0.000 0.984 79 F HN -0.098 nan 8.300 nan 0.000 0.472 80 K N 0.273 120.584 120.400 -0.150 0.000 2.148 80 K HA -0.152 4.168 4.320 0.000 0.000 0.204 80 K C 1.664 178.092 176.600 -0.287 0.000 1.050 80 K CA 1.964 58.069 56.287 -0.303 0.000 0.942 80 K CB -0.828 31.480 32.500 -0.320 0.000 0.724 80 K HN 0.400 nan 8.250 nan 0.000 0.446 81 E N 0.532 120.607 120.200 -0.208 0.000 2.077 81 E HA -0.121 4.229 4.350 0.000 0.000 0.193 81 E C 2.237 178.735 176.600 -0.170 0.000 0.989 81 E CA 1.275 57.581 56.400 -0.158 0.000 0.800 81 E CB -0.367 29.269 29.700 -0.108 0.000 0.746 81 E HN 0.621 nan 8.360 nan 0.000 0.452 82 G N 0.605 109.283 108.800 -0.204 0.000 2.408 82 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 82 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 82 G C 1.731 176.458 174.900 -0.289 0.000 1.150 82 G CA 0.556 45.539 45.100 -0.193 0.000 0.776 82 G HN 0.114 nan 8.290 nan 0.000 0.542 83 V N 1.489 121.076 119.914 -0.544 0.000 2.343 83 V HA -0.131 3.989 4.120 0.000 0.000 0.247 83 V C 3.287 179.234 176.094 -0.246 0.000 1.051 83 V CA 2.053 64.008 62.300 -0.575 0.000 1.036 83 V CB -0.744 30.564 31.823 -0.858 0.000 0.654 83 V HN 0.462 nan 8.190 nan 0.000 0.451 84 A N 0.512 123.204 122.820 -0.212 0.000 1.897 84 A HA -0.156 4.164 4.320 0.000 0.000 0.215 84 A C 2.488 180.025 177.584 -0.080 0.000 1.181 84 A CA 2.013 53.977 52.037 -0.122 0.000 0.620 84 A CB -0.590 18.340 19.000 -0.116 0.000 0.821 84 A HN 0.667 nan 8.150 nan 0.000 0.443 85 S N -2.110 113.541 115.700 -0.081 0.000 2.470 85 S HA 0.346 4.816 4.470 0.000 0.000 0.225 85 S C 1.534 176.120 174.600 -0.023 0.000 1.006 85 S CA 1.218 59.390 58.200 -0.046 0.000 0.934 85 S CB -0.217 62.956 63.200 -0.044 0.000 0.778 85 S HN 1.927 nan 8.310 nan 0.000 0.517 86 G N 1.341 110.131 108.800 -0.017 0.000 2.157 86 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 86 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 86 G C -0.034 174.888 174.900 0.037 0.000 0.979 86 G CA 0.160 45.275 45.100 0.025 0.000 0.650 86 G HN 0.687 nan 8.290 nan 0.000 0.529 87 N N -0.297 118.415 118.700 0.020 0.000 2.762 87 N HA 0.503 5.243 4.740 0.000 0.000 0.252 87 N C -0.704 174.827 175.510 0.035 0.000 1.269 87 N CA -0.691 52.380 53.050 0.034 0.000 0.799 87 N CB 0.414 38.915 38.487 0.024 0.000 1.173 87 N HN 0.210 nan 8.380 nan 0.000 0.516 88 L N 2.989 124.248 121.223 0.061 0.000 2.265 88 L HA 0.591 4.932 4.340 0.000 0.000 0.289 88 L C -1.014 175.923 176.870 0.112 0.000 1.033 88 L CA -0.190 54.691 54.840 0.069 0.000 0.814 88 L CB 0.815 42.915 42.059 0.068 0.000 1.203 88 L HN 0.443 nan 8.230 nan 0.000 0.423 89 N N 2.638 121.413 118.700 0.125 0.000 3.112 89 N HA 0.298 5.038 4.740 0.000 0.000 0.231 89 N C -1.675 173.956 175.510 0.202 0.000 1.385 89 N CA -0.098 53.058 53.050 0.177 0.000 0.790 89 N CB 0.993 39.575 38.487 0.158 0.000 1.563 89 N HN 0.627 nan 8.380 nan 0.000 0.613 90 T N 2.187 116.907 114.554 0.277 0.000 2.932 90 T HA 0.632 4.982 4.350 0.000 0.000 0.318 90 T C -1.561 173.331 174.700 0.321 0.000 1.265 90 T CA -0.485 61.772 62.100 0.261 0.000 1.036 90 T CB 0.987 70.000 68.868 0.242 0.000 1.209 90 T HN 0.381 nan 8.240 nan 0.000 0.484 91 M N 4.797 124.535 119.600 0.230 0.000 2.393 91 M HA 0.765 5.245 4.480 0.000 0.000 0.299 91 M C -1.866 174.553 176.300 0.199 0.000 1.103 91 M CA -0.763 54.593 55.300 0.093 0.000 0.910 91 M CB 1.375 33.935 32.600 -0.067 0.000 1.659 91 M HN 0.741 nan 8.290 nan 0.000 0.445 92 F N 0.141 120.133 119.950 0.069 0.000 2.741 92 F HA 0.614 5.141 4.527 0.001 0.000 0.311 92 F C -1.467 174.393 175.800 0.100 0.000 1.149 92 F CA -1.063 56.980 58.000 0.072 0.000 0.930 92 F CB 0.938 39.979 39.000 0.067 0.000 1.312 92 F HN 0.480 nan 8.300 nan 0.000 0.450 93 E N 0.571 120.937 120.200 0.277 0.000 2.283 93 E HA 0.507 4.857 4.350 0.000 0.000 0.271 93 E C -1.903 174.947 176.600 0.418 0.000 1.031 93 E CA -0.784 55.732 56.400 0.193 0.000 0.868 93 E CB 2.214 31.981 29.700 0.111 0.000 1.094 93 E HN 0.633 nan 8.360 nan 0.000 0.401 94 Y N -0.518 119.842 120.300 0.099 0.000 2.638 94 Y HA 0.243 4.793 4.550 0.000 0.000 0.335 94 Y C -1.095 174.814 175.900 0.014 0.000 1.155 94 Y CA -0.521 57.691 58.100 0.186 0.000 1.046 94 Y CB 2.365 41.074 38.460 0.415 0.000 1.303 94 Y HN 0.356 nan 8.280 nan 0.000 0.460 95 T N 4.136 118.635 114.554 -0.093 0.000 2.792 95 T HA 0.479 4.829 4.350 0.000 0.000 0.280 95 T C -1.491 173.384 174.700 0.293 0.000 0.990 95 T CA -0.375 61.725 62.100 0.000 0.000 0.960 95 T CB 0.179 69.024 68.868 -0.039 0.000 0.939 95 T HN 0.216 nan 8.240 nan 0.000 0.439 96 F N 4.057 124.135 119.950 0.213 0.000 2.405 96 F HA 0.388 4.916 4.527 0.000 0.000 0.355 96 F C 0.931 176.812 175.800 0.135 0.000 1.121 96 F CA -1.917 56.208 58.000 0.209 0.000 1.112 96 F CB 1.144 40.269 39.000 0.209 0.000 1.126 96 F HN 0.594 nan 8.300 nan 0.000 0.481 97 D N 0.900 121.486 120.400 0.310 0.000 2.602 97 D HA 0.005 4.645 4.640 0.000 0.000 0.265 97 D C -0.759 175.652 176.300 0.184 0.000 1.454 97 D CA -0.136 53.981 54.000 0.194 0.000 0.795 97 D CB -0.988 39.898 40.800 0.144 0.000 1.140 97 D HN 0.253 nan 8.370 nan 0.000 0.486 98 Y N 2.678 122.999 120.300 0.034 0.000 2.383 98 Y HA 0.307 4.857 4.550 0.001 0.000 0.344 98 Y C 0.697 176.585 175.900 -0.019 0.000 0.986 98 Y CA -0.081 58.009 58.100 -0.017 0.000 1.175 98 Y CB 0.460 38.876 38.460 -0.073 0.000 1.152 98 Y HN 0.028 nan 8.280 nan 0.000 0.511 99 Q N 5.001 124.530 119.800 -0.452 0.000 2.453 99 Q HA -0.245 4.096 4.340 0.000 0.000 0.294 99 Q C -0.870 175.030 176.000 -0.167 0.000 1.295 99 Q CA 1.271 56.839 55.803 -0.391 0.000 0.853 99 Q CB -1.444 26.931 28.738 -0.606 0.000 1.193 99 Q HN 0.787 nan 8.270 nan 0.000 0.461 100 M N -3.950 115.609 119.600 -0.069 0.000 2.732 100 M HA 0.447 4.927 4.480 0.000 0.000 0.272 100 M C -0.203 176.115 176.300 0.030 0.000 1.203 100 M CA -0.705 54.594 55.300 -0.002 0.000 0.841 100 M CB 1.456 34.084 32.600 0.046 0.000 1.685 100 M HN 0.033 nan 8.290 nan 0.000 0.492 101 T N -0.310 114.266 114.554 0.037 0.000 2.928 101 T HA 0.406 4.757 4.350 0.000 0.000 0.305 101 T C -2.554 172.188 174.700 0.070 0.000 1.035 101 T CA -0.814 61.311 62.100 0.042 0.000 1.145 101 T CB -0.369 68.520 68.868 0.035 0.000 0.963 101 T HN 0.526 nan 8.240 nan 0.000 0.545 102 P HA 0.234 nan 4.420 nan 0.000 0.264 102 P C -0.550 176.796 177.300 0.076 0.000 1.193 102 P CA -0.044 63.107 63.100 0.085 0.000 0.763 102 P CB 0.373 32.109 31.700 0.060 0.000 0.810 103 T N 3.899 118.514 114.554 0.102 0.000 2.881 103 T HA 0.261 4.611 4.350 0.000 0.000 0.291 103 T C -0.328 174.377 174.700 0.008 0.000 0.990 103 T CA -0.918 61.223 62.100 0.068 0.000 0.976 103 T CB 0.957 69.895 68.868 0.115 0.000 0.970 103 T HN 0.176 nan 8.240 nan 0.000 0.438 104 K N 2.418 122.804 120.400 -0.024 0.000 2.249 104 K HA 0.621 4.942 4.320 0.000 0.000 0.280 104 K C 0.068 176.600 176.600 -0.113 0.000 1.033 104 K CA -0.646 55.603 56.287 -0.063 0.000 0.946 104 K CB 1.077 33.555 32.500 -0.037 0.000 1.005 104 K HN 0.474 nan 8.250 nan 0.000 0.469 105 V N -0.926 118.883 119.914 -0.175 0.000 3.130 105 V HA 0.518 4.638 4.120 0.000 0.000 0.310 105 V C -0.953 175.051 176.094 -0.150 0.000 1.158 105 V CA -1.223 60.952 62.300 -0.208 0.000 1.029 105 V CB 1.892 33.484 31.823 -0.385 0.000 1.057 105 V HN 0.712 nan 8.190 nan 0.000 0.436 106 K N 1.206 121.507 120.400 -0.164 0.000 2.159 106 K HA 0.795 5.115 4.320 0.000 0.000 0.266 106 K C -1.492 175.082 176.600 -0.044 0.000 0.975 106 K CA -0.579 55.634 56.287 -0.123 0.000 0.865 106 K CB 1.898 34.294 32.500 -0.174 0.000 1.087 106 K HN 0.727 nan 8.250 nan 0.000 0.446 107 V N 4.021 123.835 119.914 -0.166 0.000 2.540 107 V HA 0.269 4.389 4.120 0.000 0.000 0.302 107 V C -0.776 175.212 176.094 -0.176 0.000 1.035 107 V CA -0.812 61.359 62.300 -0.215 0.000 0.873 107 V CB 1.465 32.826 31.823 -0.770 0.000 0.992 107 V HN 0.830 nan 8.190 nan 0.000 0.428 108 H N 5.435 124.471 119.070 -0.056 0.000 2.646 108 H HA 0.598 5.154 4.556 0.000 0.000 0.328 108 H C -1.064 174.268 175.328 0.007 0.000 0.998 108 H CA -0.920 55.073 56.048 -0.092 0.000 1.225 108 H CB 1.286 30.874 29.762 -0.289 0.000 1.457 108 H HN 0.560 nan 8.280 nan 0.000 0.505 109 M N 4.948 124.578 119.600 0.050 0.000 2.238 109 M HA 0.304 4.784 4.480 0.000 0.000 0.350 109 M C -0.756 175.515 176.300 -0.050 0.000 1.138 109 M CA -0.344 54.960 55.300 0.006 0.000 1.040 109 M CB 1.944 34.660 32.600 0.194 0.000 1.639 109 M HN 0.476 nan 8.290 nan 0.000 0.451 110 K N 2.370 122.740 120.400 -0.051 0.000 2.525 110 K HA 0.317 4.638 4.320 0.000 0.000 0.254 110 K C -1.238 175.479 176.600 0.195 0.000 0.934 110 K CA -0.772 55.540 56.287 0.043 0.000 0.802 110 K CB 2.612 35.066 32.500 -0.077 0.000 1.295 110 K HN 0.616 nan 8.250 nan 0.000 0.433 111 K N 2.091 122.613 120.400 0.203 0.000 2.436 111 K HA 0.165 4.485 4.320 0.000 0.000 0.275 111 K C -0.285 176.400 176.600 0.142 0.000 0.999 111 K CA 0.048 56.434 56.287 0.165 0.000 0.980 111 K CB 0.721 33.310 32.500 0.148 0.000 0.919 111 K HN 0.668 nan 8.250 nan 0.000 0.484 112 A N 3.476 126.281 122.820 -0.025 0.000 2.346 112 A HA 0.048 4.368 4.320 0.000 0.000 0.252 112 A C 1.011 178.642 177.584 0.080 0.000 1.089 112 A CA -0.392 51.718 52.037 0.122 0.000 0.797 112 A CB 0.316 19.226 19.000 -0.150 0.000 1.047 112 A HN 0.896 nan 8.150 nan 0.000 0.494 113 L N 1.551 122.860 121.223 0.143 0.000 2.079 113 L HA -0.164 4.176 4.340 0.000 0.000 0.210 113 L C 2.492 179.381 176.870 0.031 0.000 1.081 113 L CA 3.086 57.978 54.840 0.085 0.000 0.752 113 L CB -0.575 41.542 42.059 0.096 0.000 0.896 113 L HN 0.795 nan 8.230 nan 0.000 0.433 114 S N -1.402 114.299 115.700 0.002 0.000 2.522 114 S HA 0.227 4.697 4.470 0.000 0.000 0.227 114 S C 1.634 176.199 174.600 -0.058 0.000 0.986 114 S CA 0.353 58.537 58.200 -0.026 0.000 0.929 114 S CB -0.351 62.827 63.200 -0.037 0.000 0.769 114 S HN 0.833 nan 8.310 nan 0.000 0.529 115 G N 2.250 110.989 108.800 -0.101 0.000 2.157 115 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 115 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 115 G C 0.105 174.882 174.900 -0.205 0.000 0.979 115 G CA 0.351 45.380 45.100 -0.120 0.000 0.650 115 G HN 0.755 nan 8.290 nan 0.000 0.529 116 D N -0.154 120.083 120.400 -0.273 0.000 2.513 116 D HA 0.422 5.062 4.640 0.000 0.000 0.222 116 D C 0.763 176.810 176.300 -0.422 0.000 1.210 116 D CA 0.629 54.483 54.000 -0.243 0.000 0.825 116 D CB -0.042 40.694 40.800 -0.108 0.000 1.037 116 D HN 0.998 nan 8.370 nan 0.000 0.506 117 S N -1.195 114.035 115.700 -0.784 0.000 2.625 117 S HA 0.711 5.181 4.470 0.000 0.000 0.271 117 S C -1.634 172.231 174.600 -1.226 0.000 1.161 117 S CA -0.955 56.751 58.200 -0.822 0.000 0.820 117 S CB 1.292 64.209 63.200 -0.471 0.000 1.137 117 S HN 0.045 nan 8.310 nan 0.000 0.470 118 Y N -0.930 119.223 120.300 -0.244 0.000 2.457 118 Y HA 0.617 5.167 4.550 0.000 0.000 0.343 118 Y C -1.123 174.599 175.900 -0.298 0.000 0.994 118 Y CA -0.835 57.184 58.100 -0.136 0.000 1.031 118 Y CB 1.255 39.806 38.460 0.153 0.000 1.246 118 Y HN 0.792 nan 8.280 nan 0.000 0.449 119 W N 2.024 123.268 121.300 -0.094 0.000 2.496 119 W HA 0.732 5.392 4.660 0.000 0.000 0.327 119 W C -1.069 175.127 176.519 -0.537 0.000 1.086 119 W CA -0.908 56.164 57.345 -0.455 0.000 1.222 119 W CB 1.544 30.460 29.460 -0.906 0.000 1.304 119 W HN 0.130 nan 8.180 nan 0.000 0.547 120 V N 4.168 123.911 119.914 -0.286 0.000 2.407 120 V HA 0.392 4.512 4.120 0.000 0.000 0.291 120 V C -0.801 175.150 176.094 -0.237 0.000 1.018 120 V CA -0.942 61.223 62.300 -0.226 0.000 0.842 120 V CB 0.330 32.076 31.823 -0.127 0.000 0.996 120 V HN 0.238 nan 8.190 nan 0.000 0.426 121 F N 3.732 123.770 119.950 0.147 0.000 2.469 121 F HA 0.775 5.302 4.527 0.000 0.000 0.332 121 F C 0.071 176.093 175.800 0.370 0.000 1.103 121 F CA -1.007 57.133 58.000 0.232 0.000 0.979 121 F CB 2.035 41.012 39.000 -0.039 0.000 1.137 121 F HN 0.164 nan 8.300 nan 0.000 0.463 122 V N 2.879 123.166 119.914 0.621 0.000 2.709 122 V HA 0.602 4.722 4.120 0.000 0.000 0.308 122 V C -0.789 175.436 176.094 0.218 0.000 1.062 122 V CA -1.132 61.404 62.300 0.394 0.000 0.901 122 V CB 2.235 34.275 31.823 0.360 0.000 1.003 122 V HN 0.782 nan 8.190 nan 0.000 0.425 123 K N 3.091 123.422 120.400 -0.116 0.000 2.482 123 K HA 0.753 5.073 4.320 0.000 0.000 0.257 123 K C -0.785 175.702 176.600 -0.188 0.000 0.969 123 K CA -1.134 55.021 56.287 -0.219 0.000 0.842 123 K CB 2.409 34.574 32.500 -0.558 0.000 1.359 123 K HN 0.442 nan 8.250 nan 0.000 0.441 124 R N 0.716 121.146 120.500 -0.117 0.000 2.694 124 R HA 0.253 4.594 4.340 0.000 0.000 0.268 124 R C 0.331 176.553 176.300 -0.129 0.000 1.061 124 R CA -0.373 55.669 56.100 -0.097 0.000 1.133 124 R CB 0.740 31.011 30.300 -0.048 0.000 1.020 124 R HN 0.597 nan 8.270 nan 0.000 0.475 125 V N 0.000 119.853 119.914 -0.101 0.000 2.409 125 V HA 0.000 4.120 4.120 0.000 0.000 0.244 125 V CA 0.000 62.246 62.300 -0.089 0.000 1.235 125 V CB 0.000 31.770 31.823 -0.088 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556