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 2e9s_1_A DATA FIRST_RESID 13 DATA SEQUENCE KFKLVFLGEQ SVGKTSLITR FMYDSFDNTY QATIGIDFLS KTMYLEDRTV DATA SEQUENCE RLQLWDTAGQ ERFRSLIPSY IRDSTVAVVV YDITNLNSFQ QTSKWIDDVR DATA SEQUENCE TERGSDVIIM LVGNKTDLAD KRQITIEEGE QRAKELSVMF IETSAKTGYN DATA SEQUENCE VKQLFRRVAS ALLE 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.185 176.600 -0.692 0.000 0.988 13 K CA 0.000 55.896 56.287 -0.651 0.000 0.838 13 K CB 0.000 32.355 32.500 -0.242 0.000 1.064 14 F N 3.463 123.481 119.950 0.113 0.000 2.319 14 F HA 0.462 4.988 4.527 -0.001 0.000 0.356 14 F C 0.187 176.104 175.800 0.196 0.000 1.100 14 F CA -0.678 57.400 58.000 0.129 0.000 1.220 14 F CB 0.892 39.963 39.000 0.118 0.000 1.506 14 F HN 0.019 nan 8.300 nan 0.000 0.512 15 K N 2.975 123.545 120.400 0.283 0.000 2.394 15 K HA 0.626 4.930 4.320 -0.028 0.000 0.260 15 K C -1.210 175.588 176.600 0.332 0.000 0.967 15 K CA -0.747 55.764 56.287 0.374 0.000 0.855 15 K CB 1.899 34.581 32.500 0.302 0.000 1.101 15 K HN 0.219 nan 8.250 nan 0.000 0.433 16 L N 2.672 124.149 121.223 0.424 0.000 2.307 16 L HA 0.447 4.770 4.340 -0.028 0.000 0.284 16 L C -0.610 176.510 176.870 0.416 0.000 1.023 16 L CA -0.729 54.290 54.840 0.298 0.000 0.810 16 L CB 1.711 43.922 42.059 0.253 0.000 1.231 16 L HN 0.339 nan 8.230 nan 0.000 0.423 17 V N 4.126 124.165 119.914 0.208 0.000 2.495 17 V HA 0.541 4.645 4.120 -0.028 0.000 0.298 17 V C -0.973 175.159 176.094 0.063 0.000 1.031 17 V CA -0.388 62.063 62.300 0.252 0.000 0.871 17 V CB 1.365 33.278 31.823 0.150 0.000 0.988 17 V HN 0.485 nan 8.190 nan 0.000 0.432 18 F N 7.094 127.069 119.950 0.042 0.000 2.405 18 F HA 0.628 5.140 4.527 -0.025 0.000 0.355 18 F C 0.186 175.892 175.800 -0.157 0.000 1.121 18 F CA -0.330 57.640 58.000 -0.049 0.000 1.112 18 F CB 1.272 40.257 39.000 -0.026 0.000 1.126 18 F HN 0.264 nan 8.300 nan 0.000 0.481 19 L N 2.578 123.693 121.223 -0.180 0.000 2.341 19 L HA 1.008 5.331 4.340 -0.028 0.000 0.267 19 L C 0.109 176.554 176.870 -0.708 0.000 1.009 19 L CA -0.925 53.574 54.840 -0.568 0.000 0.819 19 L CB 2.210 43.953 42.059 -0.526 0.000 1.323 19 L HN 0.736 nan 8.230 nan 0.000 0.425 20 G N 0.223 108.256 108.800 -1.278 0.000 2.350 20 G HA2 0.132 4.075 3.960 -0.028 0.000 0.305 20 G HA3 0.132 4.075 3.960 -0.028 0.000 0.305 20 G C -1.565 173.213 174.900 -0.203 0.000 1.479 20 G CA -0.881 43.816 45.100 -0.671 0.000 0.949 20 G HN 0.322 nan 8.290 nan 0.000 0.651 21 E N 0.455 120.789 120.200 0.222 0.000 2.425 21 E HA 0.134 4.467 4.350 -0.028 0.000 0.258 21 E C 0.875 177.584 176.600 0.182 0.000 1.151 21 E CA 0.025 56.610 56.400 0.309 0.000 0.958 21 E CB 0.402 30.279 29.700 0.296 0.000 0.968 21 E HN 0.555 nan 8.360 nan 0.000 0.451 22 Q N 0.202 120.118 119.800 0.193 0.000 2.395 22 Q HA 0.010 4.333 4.340 -0.028 0.000 0.271 22 Q C 0.138 176.195 176.000 0.095 0.000 1.026 22 Q CA 0.546 56.449 55.803 0.167 0.000 0.900 22 Q CB 0.427 29.281 28.738 0.193 0.000 1.266 22 Q HN 0.545 nan 8.270 nan 0.000 0.430 23 S N -0.567 115.174 115.700 0.068 0.000 3.084 23 S HA -0.175 4.278 4.470 -0.028 0.000 0.277 23 S C 0.848 175.460 174.600 0.020 0.000 1.295 23 S CA 0.713 58.877 58.200 -0.060 0.000 1.170 23 S CB -1.881 61.187 63.200 -0.220 0.000 1.412 23 S HN 0.698 nan 8.310 nan 0.000 0.669 24 V N -1.429 118.530 119.914 0.075 0.000 2.871 24 V HA 0.541 4.645 4.120 -0.028 0.000 0.256 24 V C 1.672 177.815 176.094 0.082 0.000 1.082 24 V CA 1.606 63.958 62.300 0.087 0.000 1.105 24 V CB -0.410 31.481 31.823 0.113 0.000 0.713 24 V HN 1.628 nan 8.190 nan 0.000 0.473 25 G N 0.013 108.870 108.800 0.096 0.000 2.151 25 G HA2 -0.177 3.766 3.960 -0.028 0.000 0.140 25 G HA3 -0.177 3.766 3.960 -0.028 0.000 0.140 25 G C 0.531 175.489 174.900 0.096 0.000 1.020 25 G CA 0.220 45.386 45.100 0.111 0.000 0.688 25 G HN 0.454 nan 8.290 nan 0.000 0.500 26 K N -0.104 120.346 120.400 0.084 0.000 2.009 26 K HA -0.095 4.208 4.320 -0.028 0.000 0.210 26 K C 2.536 179.083 176.600 -0.087 0.000 1.049 26 K CA 2.017 58.344 56.287 0.067 0.000 0.929 26 K CB -0.371 32.175 32.500 0.077 0.000 0.714 26 K HN 0.293 nan 8.250 nan 0.000 0.440 27 T N 0.963 115.484 114.554 -0.055 0.000 2.746 27 T HA -0.112 4.221 4.350 -0.028 0.000 0.267 27 T C 2.145 176.809 174.700 -0.062 0.000 1.039 27 T CA 1.591 63.634 62.100 -0.094 0.000 1.142 27 T CB -0.207 68.628 68.868 -0.055 0.000 0.866 27 T HN 0.153 nan 8.240 nan 0.000 0.444 28 S N 1.215 116.924 115.700 0.015 0.000 2.382 28 S HA 0.049 4.502 4.470 -0.028 0.000 0.228 28 S C 2.010 176.684 174.600 0.123 0.000 1.027 28 S CA 0.759 59.011 58.200 0.085 0.000 0.991 28 S CB -0.422 62.905 63.200 0.211 0.000 0.823 28 S HN 0.350 nan 8.310 nan 0.000 0.469 29 L N 0.778 122.055 121.223 0.090 0.000 2.056 29 L HA -0.067 4.256 4.340 -0.028 0.000 0.207 29 L C 2.159 179.088 176.870 0.099 0.000 1.078 29 L CA 1.098 56.020 54.840 0.136 0.000 0.749 29 L CB -0.473 41.693 42.059 0.179 0.000 0.901 29 L HN 0.307 nan 8.230 nan 0.000 0.433 30 I N -0.761 119.736 120.570 -0.121 0.000 2.202 30 I HA -0.259 3.894 4.170 -0.028 0.000 0.242 30 I C 2.453 178.484 176.117 -0.144 0.000 1.091 30 I CA 1.455 62.637 61.300 -0.197 0.000 1.368 30 I CB -0.450 37.302 38.000 -0.413 0.000 1.058 30 I HN 0.226 nan 8.210 nan 0.000 0.410 31 T N 0.094 114.595 114.554 -0.089 0.000 2.788 31 T HA -0.211 4.122 4.350 -0.028 0.000 0.268 31 T C 1.974 176.667 174.700 -0.012 0.000 1.044 31 T CA 1.349 63.426 62.100 -0.039 0.000 1.139 31 T CB -0.259 68.642 68.868 0.055 0.000 0.867 31 T HN 0.208 nan 8.240 nan 0.000 0.454 32 R N 0.284 120.822 120.500 0.064 0.000 2.096 32 R HA -0.006 4.317 4.340 -0.028 0.000 0.235 32 R C 1.986 178.309 176.300 0.038 0.000 1.127 32 R CA 1.213 57.374 56.100 0.103 0.000 0.968 32 R CB -0.626 29.776 30.300 0.170 0.000 0.861 32 R HN 0.386 nan 8.270 nan 0.000 0.440 33 F N -0.141 119.684 119.950 -0.207 0.000 2.163 33 F HA -0.037 4.473 4.527 -0.028 0.000 0.297 33 F C 1.788 177.315 175.800 -0.455 0.000 1.094 33 F CA 1.254 59.015 58.000 -0.399 0.000 1.290 33 F CB -0.085 38.397 39.000 -0.863 0.000 1.017 33 F HN -0.024 nan 8.300 nan 0.000 0.483 34 M N -0.793 118.444 119.600 -0.606 0.000 2.077 34 M HA -0.176 4.287 4.480 -0.028 0.000 0.261 34 M C 1.251 177.012 176.300 -0.898 0.000 1.070 34 M CA 1.852 56.574 55.300 -0.964 0.000 1.125 34 M CB -1.250 30.551 32.600 -1.332 0.000 1.339 34 M HN 0.241 nan 8.290 nan 0.000 0.409 35 Y N -1.147 119.040 120.300 -0.187 0.000 2.588 35 Y HA 0.234 4.768 4.550 -0.026 0.000 0.247 35 Y C 0.269 176.111 175.900 -0.096 0.000 1.157 35 Y CA -1.235 56.780 58.100 -0.141 0.000 1.215 35 Y CB -0.316 38.078 38.460 -0.111 0.000 1.245 35 Y HN 0.289 nan 8.280 nan 0.000 0.534 36 D N 1.442 121.836 120.400 -0.010 0.000 2.701 36 D HA -0.182 4.442 4.640 -0.028 0.000 0.235 36 D C -0.257 176.089 176.300 0.077 0.000 1.155 36 D CA 1.106 55.118 54.000 0.021 0.000 0.649 36 D CB -0.689 40.106 40.800 -0.008 0.000 1.050 36 D HN 0.396 nan 8.370 nan 0.000 0.425 37 S N -0.992 114.781 115.700 0.122 0.000 2.667 37 S HA 0.839 5.293 4.470 -0.028 0.000 0.292 37 S C -0.740 173.991 174.600 0.219 0.000 1.126 37 S CA -1.074 57.211 58.200 0.142 0.000 0.881 37 S CB 2.366 65.628 63.200 0.103 0.000 1.132 37 S HN 0.415 nan 8.310 nan 0.000 0.492 38 F N 0.795 120.765 119.950 0.034 0.000 2.628 38 F HA 0.609 5.119 4.527 -0.029 0.000 0.309 38 F C -2.053 173.763 175.800 0.026 0.000 1.108 38 F CA -0.452 57.568 58.000 0.034 0.000 0.971 38 F CB 1.929 40.950 39.000 0.035 0.000 1.279 38 F HN 0.730 nan 8.300 nan 0.000 0.441 39 D N 3.707 123.620 120.400 -0.811 0.000 2.492 39 D HA 0.281 4.904 4.640 -0.028 0.000 0.248 39 D C 0.084 175.897 176.300 -0.811 0.000 1.101 39 D CA -0.231 53.449 54.000 -0.533 0.000 0.840 39 D CB 1.582 42.197 40.800 -0.308 0.000 1.209 39 D HN 0.663 nan 8.370 nan 0.000 0.524 40 N N 0.511 119.039 118.700 -0.286 0.000 2.309 40 N HA -0.066 4.657 4.740 -0.028 0.000 0.182 40 N C 0.244 175.727 175.510 -0.045 0.000 1.018 40 N CA 0.822 53.856 53.050 -0.027 0.000 0.876 40 N CB 0.136 38.723 38.487 0.167 0.000 0.972 40 N HN 0.535 nan 8.380 nan 0.000 0.434 41 T N -1.782 112.729 114.554 -0.071 0.000 2.901 41 T HA 0.023 4.356 4.350 -0.028 0.000 0.301 41 T C -0.220 174.494 174.700 0.022 0.000 1.012 41 T CA -0.633 61.464 62.100 -0.006 0.000 1.135 41 T CB 0.596 69.451 68.868 -0.022 0.000 0.936 41 T HN 0.081 nan 8.240 nan 0.000 0.539 42 Y N 2.556 122.823 120.300 -0.056 0.000 2.335 42 Y HA 0.339 4.872 4.550 -0.029 0.000 0.331 42 Y C 0.075 175.950 175.900 -0.041 0.000 1.094 42 Y CA -0.933 57.141 58.100 -0.044 0.000 1.253 42 Y CB 0.763 39.218 38.460 -0.008 0.000 1.203 42 Y HN 0.772 nan 8.280 nan 0.000 0.508 43 Q N 5.670 125.183 119.800 -0.478 0.000 2.695 43 Q HA 0.552 4.876 4.340 -0.028 0.000 0.246 43 Q C -0.631 174.986 176.000 -0.639 0.000 0.961 43 Q CA -0.784 54.728 55.803 -0.486 0.000 0.708 43 Q CB 1.357 29.952 28.738 -0.238 0.000 1.282 43 Q HN 0.878 nan 8.270 nan 0.000 0.482 44 A N 1.847 124.104 122.820 -0.938 0.000 2.565 44 A HA 0.176 4.479 4.320 -0.028 0.000 0.237 44 A C 0.293 177.739 177.584 -0.230 0.000 1.053 44 A CA 0.361 52.072 52.037 -0.542 0.000 0.755 44 A CB 0.212 19.032 19.000 -0.301 0.000 0.980 44 A HN 0.516 nan 8.150 nan 0.000 0.506 45 T N 3.438 117.914 114.554 -0.130 0.000 2.897 45 T HA 0.405 4.738 4.350 -0.028 0.000 0.294 45 T C 0.167 174.746 174.700 -0.202 0.000 1.004 45 T CA 0.051 62.066 62.100 -0.141 0.000 1.106 45 T CB 0.331 69.129 68.868 -0.118 0.000 0.949 45 T HN 0.366 nan 8.240 nan 0.000 0.520 46 I N 3.444 123.858 120.570 -0.261 0.000 2.330 46 I HA 0.434 4.587 4.170 -0.028 0.000 0.289 46 I C 1.227 176.970 176.117 -0.623 0.000 1.001 46 I CA 0.193 61.232 61.300 -0.435 0.000 1.193 46 I CB 0.039 37.946 38.000 -0.154 0.000 1.345 46 I HN 0.962 nan 8.210 nan 0.000 0.461 47 G N 7.948 115.948 108.800 -1.334 0.000 2.527 47 G HA2 -0.190 3.753 3.960 -0.028 0.000 0.268 47 G HA3 -0.190 3.753 3.960 -0.028 0.000 0.268 47 G C -0.323 174.350 174.900 -0.377 0.000 1.175 47 G CA -0.483 44.168 45.100 -0.749 0.000 0.962 47 G HN 0.433 nan 8.290 nan 0.000 0.560 48 I N 2.458 122.914 120.570 -0.190 0.000 2.447 48 I HA 0.458 4.612 4.170 -0.028 0.000 0.287 48 I C -0.538 175.535 176.117 -0.072 0.000 1.023 48 I CA -0.644 60.544 61.300 -0.186 0.000 1.083 48 I CB 0.993 38.712 38.000 -0.468 0.000 1.245 48 I HN 0.829 nan 8.210 nan 0.000 0.434 49 D N 4.912 125.279 120.400 -0.056 0.000 2.272 49 D HA 0.604 5.227 4.640 -0.028 0.000 0.247 49 D C -0.991 175.282 176.300 -0.045 0.000 0.990 49 D CA -0.444 53.537 54.000 -0.031 0.000 0.931 49 D CB 2.066 42.820 40.800 -0.076 0.000 1.195 49 D HN 0.224 nan 8.370 nan 0.000 0.477 50 F N 1.046 120.795 119.950 -0.334 0.000 2.507 50 F HA 0.607 5.118 4.527 -0.027 0.000 0.325 50 F C -1.885 173.662 175.800 -0.421 0.000 1.116 50 F CA -0.979 56.628 58.000 -0.654 0.000 0.930 50 F CB 1.109 39.515 39.000 -0.991 0.000 1.146 50 F HN 0.392 nan 8.300 nan 0.000 0.447 51 L N 4.358 124.962 121.223 -1.031 0.000 2.409 51 L HA 0.607 4.930 4.340 -0.028 0.000 0.262 51 L C -0.764 175.551 176.870 -0.925 0.000 0.992 51 L CA -0.726 53.600 54.840 -0.857 0.000 0.817 51 L CB 2.553 44.342 42.059 -0.450 0.000 1.350 51 L HN 0.556 nan 8.230 nan 0.000 0.411 52 S N 1.601 116.892 115.700 -0.682 0.000 2.513 52 S HA 0.659 5.113 4.470 -0.028 0.000 0.299 52 S C -1.060 173.387 174.600 -0.255 0.000 1.087 52 S CA -0.748 57.205 58.200 -0.412 0.000 1.012 52 S CB 2.337 65.339 63.200 -0.329 0.000 1.044 52 S HN 0.484 nan 8.310 nan 0.000 0.485 53 K N 1.453 121.764 120.400 -0.149 0.000 2.550 53 K HA 0.410 4.713 4.320 -0.028 0.000 0.252 53 K C -1.521 175.035 176.600 -0.072 0.000 0.943 53 K CA -0.358 55.827 56.287 -0.171 0.000 0.806 53 K CB 1.554 33.866 32.500 -0.313 0.000 1.289 53 K HN 0.579 nan 8.250 nan 0.000 0.435 54 T N 5.013 119.516 114.554 -0.086 0.000 2.767 54 T HA 0.422 4.755 4.350 -0.028 0.000 0.288 54 T C -0.036 174.636 174.700 -0.048 0.000 0.963 54 T CA -0.566 61.513 62.100 -0.036 0.000 1.019 54 T CB 0.482 69.337 68.868 -0.022 0.000 0.923 54 T HN 0.619 nan 8.240 nan 0.000 0.468 55 M N 2.242 121.840 119.600 -0.004 0.000 2.761 55 M HA 0.715 5.178 4.480 -0.028 0.000 0.305 55 M C -1.404 174.918 176.300 0.036 0.000 1.235 55 M CA -1.306 54.012 55.300 0.029 0.000 0.850 55 M CB 1.806 34.487 32.600 0.137 0.000 1.744 55 M HN 0.523 nan 8.290 nan 0.000 0.480 56 Y N 2.481 122.772 120.300 -0.016 0.000 2.361 56 Y HA 0.779 5.314 4.550 -0.025 0.000 0.332 56 Y C -1.476 174.417 175.900 -0.012 0.000 1.101 56 Y CA -0.887 57.200 58.100 -0.021 0.000 1.137 56 Y CB 1.260 39.708 38.460 -0.021 0.000 1.207 56 Y HN 0.890 nan 8.280 nan 0.000 0.463 57 L N 1.750 122.160 121.223 -1.356 0.000 2.731 57 L HA 0.432 4.755 4.340 -0.028 0.000 0.256 57 L C -1.015 175.361 176.870 -0.822 0.000 0.947 57 L CA -1.143 53.014 54.840 -1.139 0.000 0.914 57 L CB 2.046 43.834 42.059 -0.452 0.000 1.470 57 L HN 0.750 nan 8.230 nan 0.000 0.421 58 E N 1.531 121.429 120.200 -0.503 0.000 2.228 58 E HA -0.237 4.097 4.350 -0.028 0.000 0.213 58 E C -0.682 175.861 176.600 -0.095 0.000 1.282 58 E CA 0.978 57.264 56.400 -0.189 0.000 0.707 58 E CB -1.205 28.413 29.700 -0.136 0.000 1.150 58 E HN 0.883 nan 8.360 nan 0.000 0.362 59 D N -1.447 118.985 120.400 0.054 0.000 2.945 59 D HA -0.237 4.386 4.640 -0.028 0.000 0.225 59 D C 0.411 176.797 176.300 0.143 0.000 1.158 59 D CA 2.038 56.165 54.000 0.212 0.000 0.805 59 D CB -0.924 39.945 40.800 0.114 0.000 1.098 59 D HN 0.759 nan 8.370 nan 0.000 0.426 60 R N -2.208 118.322 120.500 0.051 0.000 2.762 60 R HA 0.655 4.978 4.340 -0.028 0.000 0.271 60 R C -0.993 175.303 176.300 -0.006 0.000 1.038 60 R CA -0.836 55.284 56.100 0.033 0.000 0.906 60 R CB 0.880 31.170 30.300 -0.016 0.000 1.259 60 R HN -0.004 nan 8.270 nan 0.000 0.457 61 T N -1.067 113.492 114.554 0.008 0.000 2.856 61 T HA 0.651 4.984 4.350 -0.028 0.000 0.283 61 T C -0.526 174.129 174.700 -0.074 0.000 1.008 61 T CA -0.753 61.343 62.100 -0.006 0.000 0.997 61 T CB 1.845 70.740 68.868 0.045 0.000 0.992 61 T HN 0.323 nan 8.240 nan 0.000 0.454 62 V N 2.846 122.681 119.914 -0.132 0.000 2.531 62 V HA 0.484 4.587 4.120 -0.028 0.000 0.301 62 V C 0.014 176.042 176.094 -0.110 0.000 1.034 62 V CA -1.071 61.070 62.300 -0.265 0.000 0.865 62 V CB 1.804 33.298 31.823 -0.547 0.000 0.995 62 V HN 0.852 nan 8.190 nan 0.000 0.424 63 R N 4.933 125.452 120.500 0.032 0.000 2.210 63 R HA 0.550 4.873 4.340 -0.028 0.000 0.338 63 R C -0.982 175.454 176.300 0.227 0.000 1.062 63 R CA -0.331 55.847 56.100 0.130 0.000 0.902 63 R CB 0.688 31.094 30.300 0.177 0.000 1.050 63 R HN 0.557 nan 8.270 nan 0.000 0.461 64 L N 3.469 124.797 121.223 0.175 0.000 2.307 64 L HA 0.308 4.631 4.340 -0.028 0.000 0.282 64 L C 0.136 177.148 176.870 0.236 0.000 1.051 64 L CA -0.581 54.413 54.840 0.257 0.000 0.804 64 L CB 1.434 43.649 42.059 0.259 0.000 1.197 64 L HN 0.415 nan 8.230 nan 0.000 0.431 65 Q N 4.194 124.197 119.800 0.340 0.000 2.322 65 Q HA 0.629 4.952 4.340 -0.028 0.000 0.265 65 Q C -1.274 174.930 176.000 0.340 0.000 0.985 65 Q CA -0.439 55.592 55.803 0.380 0.000 0.849 65 Q CB 2.529 31.683 28.738 0.693 0.000 1.274 65 Q HN 0.484 nan 8.270 nan 0.000 0.449 66 L N 1.781 123.041 121.223 0.062 0.000 2.329 66 L HA 0.582 4.905 4.340 -0.028 0.000 0.279 66 L C -1.139 175.682 176.870 -0.081 0.000 1.014 66 L CA -0.747 54.178 54.840 0.143 0.000 0.814 66 L CB 1.091 43.197 42.059 0.079 0.000 1.257 66 L HN 0.574 nan 8.230 nan 0.000 0.424 67 W N 1.708 123.191 121.300 0.305 0.000 2.424 67 W HA 0.319 4.965 4.660 -0.023 0.000 0.318 67 W C -0.414 176.170 176.519 0.108 0.000 1.016 67 W CA -0.408 57.042 57.345 0.175 0.000 1.268 67 W CB 1.381 30.907 29.460 0.110 0.000 1.297 67 W HN 0.290 nan 8.180 nan 0.000 0.428 68 D N 2.643 123.118 120.400 0.125 0.000 2.317 68 D HA 0.287 4.910 4.640 -0.028 0.000 0.234 68 D C 0.069 176.365 176.300 -0.005 0.000 1.112 68 D CA 0.061 54.076 54.000 0.025 0.000 0.840 68 D CB 1.100 41.841 40.800 -0.099 0.000 1.078 68 D HN 0.279 nan 8.370 nan 0.000 0.486 69 T N 0.456 115.013 114.554 0.004 0.000 2.943 69 T HA 0.776 5.109 4.350 -0.028 0.000 0.284 69 T C 0.019 174.691 174.700 -0.046 0.000 1.015 69 T CA -0.996 61.078 62.100 -0.045 0.000 1.042 69 T CB 1.625 70.479 68.868 -0.024 0.000 1.055 69 T HN 0.330 nan 8.240 nan 0.000 0.500 70 A N 0.876 123.669 122.820 -0.045 0.000 2.309 70 A HA 0.681 4.984 4.320 -0.028 0.000 0.298 70 A C 1.371 179.060 177.584 0.175 0.000 1.165 70 A CA -0.406 51.641 52.037 0.017 0.000 0.821 70 A CB 0.390 19.306 19.000 -0.140 0.000 1.102 70 A HN 1.183 nan 8.150 nan 0.000 0.500 71 G N 0.833 109.753 108.800 0.201 0.000 2.623 71 G HA2 0.129 4.072 3.960 -0.028 0.000 0.214 71 G HA3 0.129 4.072 3.960 -0.028 0.000 0.214 71 G C 0.577 175.678 174.900 0.335 0.000 1.138 71 G CA 0.069 45.336 45.100 0.280 0.000 0.794 71 G HN 0.768 nan 8.290 nan 0.000 0.535 72 Q N 0.810 120.820 119.800 0.350 0.000 2.283 72 Q HA 0.078 4.401 4.340 -0.028 0.000 0.301 72 Q C 1.176 177.317 176.000 0.235 0.000 1.063 72 Q CA 0.093 56.072 55.803 0.294 0.000 0.952 72 Q CB 0.756 29.700 28.738 0.342 0.000 1.166 72 Q HN 0.147 nan 8.270 nan 0.000 0.381 73 E N 2.629 122.910 120.200 0.134 0.000 2.209 73 E HA -0.237 4.096 4.350 -0.028 0.000 0.196 73 E C 1.597 178.209 176.600 0.021 0.000 0.993 73 E CA 1.222 57.674 56.400 0.087 0.000 0.819 73 E CB -0.012 29.715 29.700 0.046 0.000 0.745 73 E HN 0.606 nan 8.360 nan 0.000 0.477 74 R N -0.610 119.829 120.500 -0.102 0.000 2.235 74 R HA 0.004 4.327 4.340 -0.028 0.000 0.213 74 R C 1.547 177.678 176.300 -0.282 0.000 1.059 74 R CA 0.848 56.796 56.100 -0.254 0.000 0.997 74 R CB -0.413 29.627 30.300 -0.434 0.000 0.884 74 R HN 0.091 nan 8.270 nan 0.000 0.462 75 F N 0.597 120.609 119.950 0.102 0.000 2.695 75 F HA 0.343 4.853 4.527 -0.028 0.000 0.303 75 F C 2.406 178.291 175.800 0.142 0.000 1.091 75 F CA -0.623 57.446 58.000 0.115 0.000 1.300 75 F CB 0.142 39.211 39.000 0.115 0.000 1.071 75 F HN -0.099 nan 8.300 nan 0.000 0.578 76 R N 1.050 121.709 120.500 0.264 0.000 2.096 76 R HA -0.217 4.106 4.340 -0.028 0.000 0.240 76 R C 2.280 178.696 176.300 0.192 0.000 1.139 76 R CA 2.093 58.331 56.100 0.231 0.000 0.952 76 R CB -0.391 29.990 30.300 0.136 0.000 0.854 76 R HN 0.330 nan 8.270 nan 0.000 0.436 77 S N -0.158 115.629 115.700 0.145 0.000 2.507 77 S HA -0.057 4.396 4.470 -0.028 0.000 0.235 77 S C 1.781 176.465 174.600 0.139 0.000 0.988 77 S CA 0.721 58.990 58.200 0.114 0.000 0.944 77 S CB -0.122 63.124 63.200 0.077 0.000 0.762 77 S HN 0.375 nan 8.310 nan 0.000 0.526 78 L N 0.061 121.409 121.223 0.208 0.000 2.529 78 L HA 0.328 4.651 4.340 -0.028 0.000 0.223 78 L C 2.064 179.122 176.870 0.313 0.000 1.113 78 L CA 0.214 55.200 54.840 0.243 0.000 0.861 78 L CB -0.291 41.956 42.059 0.314 0.000 1.012 78 L HN 0.297 nan 8.230 nan 0.000 0.461 79 I N 0.409 121.157 120.570 0.297 0.000 2.286 79 I HA -0.120 4.034 4.170 -0.028 0.000 0.245 79 I C -0.342 175.920 176.117 0.242 0.000 1.104 79 I CA 0.867 62.364 61.300 0.328 0.000 1.397 79 I CB -1.287 36.914 38.000 0.335 0.000 1.072 79 I HN 0.150 nan 8.210 nan 0.000 0.417 80 P HA -0.235 nan 4.420 nan 0.000 0.216 80 P C 1.933 179.238 177.300 0.008 0.000 1.154 80 P CA 1.716 64.864 63.100 0.080 0.000 0.865 80 P CB 0.012 31.741 31.700 0.049 0.000 0.789 81 S N -2.119 113.545 115.700 -0.061 0.000 2.368 81 S HA -0.206 4.247 4.470 -0.028 0.000 0.225 81 S C 1.836 176.248 174.600 -0.314 0.000 1.030 81 S CA 1.207 59.272 58.200 -0.225 0.000 0.999 81 S CB -1.008 61.972 63.200 -0.367 0.000 0.844 81 S HN 0.063 nan 8.310 nan 0.000 0.459 82 Y N 1.403 121.614 120.300 -0.148 0.000 2.263 82 Y HA 0.135 4.668 4.550 -0.030 0.000 0.292 82 Y C 2.201 177.981 175.900 -0.200 0.000 1.130 82 Y CA 0.930 58.866 58.100 -0.273 0.000 1.179 82 Y CB -0.375 37.947 38.460 -0.230 0.000 0.998 82 Y HN 0.261 nan 8.280 nan 0.000 0.532 83 I N -0.371 120.240 120.570 0.068 0.000 2.226 83 I HA -0.297 3.856 4.170 -0.028 0.000 0.245 83 I C 2.534 178.644 176.117 -0.011 0.000 1.100 83 I CA 1.343 62.670 61.300 0.045 0.000 1.374 83 I CB -0.265 37.787 38.000 0.086 0.000 1.057 83 I HN 0.063 nan 8.210 nan 0.000 0.413 84 R N 1.481 121.957 120.500 -0.040 0.000 2.120 84 R HA -0.173 4.150 4.340 -0.028 0.000 0.234 84 R C 1.374 177.625 176.300 -0.081 0.000 1.123 84 R CA 1.664 57.730 56.100 -0.058 0.000 0.975 84 R CB -0.467 29.790 30.300 -0.072 0.000 0.866 84 R HN 0.305 nan 8.270 nan 0.000 0.446 85 D N -0.664 119.660 120.400 -0.128 0.000 2.340 85 D HA 0.081 4.704 4.640 -0.028 0.000 0.220 85 D C -0.264 175.969 176.300 -0.112 0.000 1.039 85 D CA 0.401 54.310 54.000 -0.152 0.000 0.866 85 D CB 0.324 40.967 40.800 -0.261 0.000 0.913 85 D HN 0.039 nan 8.370 nan 0.000 0.523 86 S N -0.433 115.224 115.700 -0.072 0.000 2.489 86 S HA 0.233 4.686 4.470 -0.028 0.000 0.291 86 S C 1.378 175.982 174.600 0.007 0.000 1.151 86 S CA -0.598 57.596 58.200 -0.010 0.000 1.082 86 S CB 1.907 65.118 63.200 0.019 0.000 1.019 86 S HN 0.216 nan 8.310 nan 0.000 0.492 87 T N -1.043 113.529 114.554 0.030 0.000 3.081 87 T HA 0.210 4.544 4.350 -0.028 0.000 0.255 87 T C 0.343 175.060 174.700 0.028 0.000 1.113 87 T CA 0.099 62.210 62.100 0.018 0.000 1.082 87 T CB -0.136 68.736 68.868 0.007 0.000 0.939 87 T HN 0.328 nan 8.240 nan 0.000 0.506 88 V N 0.893 120.829 119.914 0.036 0.000 2.760 88 V HA 0.775 4.878 4.120 -0.028 0.000 0.309 88 V C -0.766 175.305 176.094 -0.039 0.000 1.077 88 V CA -1.330 60.968 62.300 -0.003 0.000 0.910 88 V CB 1.716 33.537 31.823 -0.004 0.000 1.008 88 V HN 0.500 nan 8.190 nan 0.000 0.424 89 A N 3.911 126.684 122.820 -0.079 0.000 2.319 89 A HA 0.831 5.134 4.320 -0.028 0.000 0.310 89 A C -0.896 176.560 177.584 -0.214 0.000 1.152 89 A CA -0.529 51.443 52.037 -0.109 0.000 0.783 89 A CB 1.487 20.467 19.000 -0.033 0.000 1.184 89 A HN 0.730 nan 8.150 nan 0.000 0.474 90 V N 3.888 123.559 119.914 -0.406 0.000 2.318 90 V HA 0.266 4.369 4.120 -0.028 0.000 0.271 90 V C -0.142 175.748 176.094 -0.340 0.000 1.030 90 V CA -0.440 61.542 62.300 -0.529 0.000 0.844 90 V CB 1.123 32.242 31.823 -1.173 0.000 1.015 90 V HN 0.599 nan 8.190 nan 0.000 0.460 91 V N 6.490 126.310 119.914 -0.156 0.000 2.364 91 V HA 0.382 4.485 4.120 -0.028 0.000 0.272 91 V C 0.093 176.201 176.094 0.024 0.000 1.036 91 V CA -0.348 61.922 62.300 -0.050 0.000 0.880 91 V CB 1.501 33.367 31.823 0.072 0.000 0.991 91 V HN 0.606 nan 8.190 nan 0.000 0.460 92 V N 6.404 126.324 119.914 0.010 0.000 2.547 92 V HA 0.626 4.729 4.120 -0.028 0.000 0.299 92 V C -0.521 175.695 176.094 0.203 0.000 1.040 92 V CA -0.691 61.652 62.300 0.071 0.000 0.913 92 V CB 1.490 33.342 31.823 0.048 0.000 0.992 92 V HN 0.865 nan 8.190 nan 0.000 0.449 93 Y N 0.449 120.827 120.300 0.131 0.000 2.634 93 Y HA 0.812 5.344 4.550 -0.030 0.000 0.340 93 Y C -0.891 175.097 175.900 0.147 0.000 1.058 93 Y CA -1.652 56.555 58.100 0.179 0.000 1.081 93 Y CB 1.469 40.109 38.460 0.300 0.000 1.295 93 Y HN 0.520 nan 8.280 nan 0.000 0.487 94 D N 1.717 122.288 120.400 0.285 0.000 2.280 94 D HA 0.186 4.809 4.640 -0.028 0.000 0.236 94 D C 0.800 177.239 176.300 0.231 0.000 1.082 94 D CA -0.646 53.438 54.000 0.140 0.000 0.834 94 D CB 1.229 42.110 40.800 0.135 0.000 1.100 94 D HN 0.757 nan 8.370 nan 0.000 0.486 95 I N 1.520 122.142 120.570 0.088 0.000 2.850 95 I HA -0.095 4.058 4.170 -0.028 0.000 0.266 95 I C 1.399 177.583 176.117 0.112 0.000 1.257 95 I CA 1.436 62.824 61.300 0.146 0.000 1.465 95 I CB -0.521 37.504 38.000 0.042 0.000 1.091 95 I HN 0.349 nan 8.210 nan 0.000 0.467 96 T N -2.758 111.851 114.554 0.092 0.000 3.069 96 T HA 0.159 4.493 4.350 -0.028 0.000 0.252 96 T C 0.635 175.384 174.700 0.083 0.000 1.053 96 T CA -0.375 61.764 62.100 0.065 0.000 0.964 96 T CB -0.438 68.454 68.868 0.041 0.000 1.005 96 T HN 0.413 nan 8.240 nan 0.000 0.532 97 N N 1.127 119.906 118.700 0.131 0.000 2.573 97 N HA 0.211 4.934 4.740 -0.028 0.000 0.262 97 N C 0.521 176.135 175.510 0.173 0.000 1.029 97 N CA -0.336 52.795 53.050 0.134 0.000 0.882 97 N CB 1.678 40.246 38.487 0.135 0.000 1.204 97 N HN 0.091 nan 8.380 nan 0.000 0.519 98 L N 4.660 125.962 121.223 0.132 0.000 2.043 98 L HA -0.135 4.188 4.340 -0.028 0.000 0.212 98 L C 2.022 178.994 176.870 0.171 0.000 1.075 98 L CA 1.830 56.759 54.840 0.149 0.000 0.752 98 L CB -0.712 41.406 42.059 0.098 0.000 0.891 98 L HN 0.657 nan 8.230 nan 0.000 0.432 99 N N -0.900 117.878 118.700 0.129 0.000 2.104 99 N HA -0.239 4.484 4.740 -0.028 0.000 0.190 99 N C 1.925 177.520 175.510 0.142 0.000 1.024 99 N CA 1.877 54.993 53.050 0.111 0.000 0.853 99 N CB -0.061 38.480 38.487 0.090 0.000 1.008 99 N HN 0.639 nan 8.380 nan 0.000 0.424 100 S N -0.206 115.610 115.700 0.193 0.000 2.399 100 S HA -0.157 4.296 4.470 -0.028 0.000 0.231 100 S C 1.941 176.705 174.600 0.273 0.000 1.022 100 S CA 0.689 59.041 58.200 0.252 0.000 0.983 100 S CB -0.831 62.541 63.200 0.285 0.000 0.803 100 S HN 0.439 nan 8.310 nan 0.000 0.480 101 F N 2.550 122.531 119.950 0.051 0.000 2.163 101 F HA 0.099 4.609 4.527 -0.028 0.000 0.297 101 F C 2.560 178.286 175.800 -0.123 0.000 1.094 101 F CA 1.495 59.365 58.000 -0.217 0.000 1.290 101 F CB -0.708 38.074 39.000 -0.364 0.000 1.017 101 F HN 0.211 nan 8.300 nan 0.000 0.483 102 Q N -0.361 119.361 119.800 -0.131 0.000 2.170 102 Q HA -0.211 4.112 4.340 -0.028 0.000 0.203 102 Q C 1.935 177.830 176.000 -0.175 0.000 0.976 102 Q CA 1.325 57.002 55.803 -0.212 0.000 0.858 102 Q CB -0.339 28.371 28.738 -0.046 0.000 0.907 102 Q HN 0.444 nan 8.270 nan 0.000 0.433 103 Q N -0.153 119.618 119.800 -0.050 0.000 2.436 103 Q HA -0.077 4.247 4.340 -0.028 0.000 0.209 103 Q C 2.088 178.120 176.000 0.053 0.000 0.965 103 Q CA 1.480 57.280 55.803 -0.005 0.000 0.910 103 Q CB -0.245 28.566 28.738 0.122 0.000 0.980 103 Q HN 0.574 nan 8.270 nan 0.000 0.491 104 T N -2.897 111.676 114.554 0.033 0.000 2.962 104 T HA -0.037 4.297 4.350 -0.028 0.000 0.270 104 T C 1.991 176.702 174.700 0.018 0.000 1.088 104 T CA 1.292 63.468 62.100 0.126 0.000 1.127 104 T CB -0.031 68.832 68.868 -0.009 0.000 0.883 104 T HN 0.029 nan 8.240 nan 0.000 0.493 105 S N 1.301 116.930 115.700 -0.120 0.000 2.383 105 S HA -0.010 4.443 4.470 -0.028 0.000 0.227 105 S C 1.945 176.485 174.600 -0.100 0.000 1.026 105 S CA 1.148 59.279 58.200 -0.115 0.000 0.981 105 S CB -0.304 62.806 63.200 -0.151 0.000 0.818 105 S HN 0.683 nan 8.310 nan 0.000 0.472 106 K N 0.177 120.473 120.400 -0.173 0.000 2.026 106 K HA -0.149 4.154 4.320 -0.028 0.000 0.208 106 K C 1.820 178.259 176.600 -0.268 0.000 1.048 106 K CA 1.504 57.616 56.287 -0.291 0.000 0.929 106 K CB -0.269 31.936 32.500 -0.492 0.000 0.713 106 K HN 0.423 nan 8.250 nan 0.000 0.439 107 W N 1.066 122.362 121.300 -0.006 0.000 2.358 107 W HA -0.075 4.566 4.660 -0.032 0.000 0.303 107 W C 2.026 178.545 176.519 0.000 0.000 1.208 107 W CA 0.485 57.836 57.345 0.011 0.000 1.274 107 W CB -0.178 29.299 29.460 0.029 0.000 1.138 107 W HN 0.046 nan 8.180 nan 0.000 0.515 108 I N 0.169 120.853 120.570 0.190 0.000 2.286 108 I HA -0.286 3.867 4.170 -0.028 0.000 0.248 108 I C 2.175 178.325 176.117 0.055 0.000 1.115 108 I CA 1.714 63.077 61.300 0.105 0.000 1.392 108 I CB -0.541 37.495 38.000 0.059 0.000 1.065 108 I HN -0.035 nan 8.210 nan 0.000 0.418 109 D N 1.094 121.504 120.400 0.016 0.000 2.117 109 D HA -0.222 4.401 4.640 -0.028 0.000 0.197 109 D C 1.724 178.027 176.300 0.005 0.000 0.987 109 D CA 1.503 55.497 54.000 -0.010 0.000 0.829 109 D CB -0.043 40.728 40.800 -0.047 0.000 0.961 109 D HN 0.187 nan 8.370 nan 0.000 0.460 110 D N -0.338 120.073 120.400 0.019 0.000 2.123 110 D HA -0.126 4.497 4.640 -0.028 0.000 0.196 110 D C 2.299 178.641 176.300 0.069 0.000 0.992 110 D CA 0.750 54.777 54.000 0.045 0.000 0.833 110 D CB -0.360 40.498 40.800 0.096 0.000 0.954 110 D HN 0.177 nan 8.370 nan 0.000 0.455 111 V N 1.455 121.424 119.914 0.092 0.000 2.295 111 V HA -0.211 3.892 4.120 -0.028 0.000 0.246 111 V C 2.487 178.603 176.094 0.036 0.000 1.049 111 V CA 1.433 63.775 62.300 0.070 0.000 1.024 111 V CB -0.299 31.567 31.823 0.071 0.000 0.648 111 V HN 0.107 nan 8.190 nan 0.000 0.447 112 R N 0.080 120.597 120.500 0.028 0.000 2.096 112 R HA -0.110 4.213 4.340 -0.028 0.000 0.235 112 R C 2.302 178.606 176.300 0.006 0.000 1.127 112 R CA 1.736 57.843 56.100 0.013 0.000 0.968 112 R CB -1.446 28.858 30.300 0.007 0.000 0.861 112 R HN 0.521 nan 8.270 nan 0.000 0.440 113 T N 1.458 116.016 114.554 0.007 0.000 2.788 113 T HA -0.086 4.248 4.350 -0.028 0.000 0.268 113 T C 1.510 176.210 174.700 -0.000 0.000 1.044 113 T CA 1.180 63.280 62.100 -0.000 0.000 1.139 113 T CB 0.069 68.935 68.868 -0.003 0.000 0.867 113 T HN 0.238 nan 8.240 nan 0.000 0.454 114 E N 0.867 121.071 120.200 0.007 0.000 2.075 114 E HA 0.117 4.451 4.350 -0.028 0.000 0.190 114 E C 2.236 178.832 176.600 -0.007 0.000 0.969 114 E CA 0.702 57.102 56.400 -0.000 0.000 0.815 114 E CB 0.017 29.721 29.700 0.007 0.000 0.776 114 E HN 0.358 nan 8.360 nan 0.000 0.457 115 R N -0.053 120.446 120.500 -0.001 0.000 2.365 115 R HA 0.204 4.527 4.340 -0.028 0.000 0.223 115 R C 1.190 177.488 176.300 -0.005 0.000 0.899 115 R CA 0.500 56.596 56.100 -0.006 0.000 1.059 115 R CB 1.057 31.355 30.300 -0.004 0.000 1.086 115 R HN 0.168 nan 8.270 nan 0.000 0.522 116 G N 1.484 110.283 108.800 -0.002 0.000 2.591 116 G HA2 -0.425 3.518 3.960 -0.028 0.000 0.298 116 G HA3 -0.425 3.518 3.960 -0.028 0.000 0.298 116 G C 0.681 175.580 174.900 -0.000 0.000 1.195 116 G CA 0.821 45.920 45.100 -0.002 0.000 0.989 116 G HN 0.391 nan 8.290 nan 0.000 0.551 117 S N -0.178 115.521 115.700 -0.002 0.000 2.556 117 S HA 0.315 4.768 4.470 -0.028 0.000 0.216 117 S C 0.795 175.395 174.600 -0.000 0.000 0.970 117 S CA 1.241 59.441 58.200 0.000 0.000 0.912 117 S CB 0.604 63.804 63.200 0.000 0.000 0.790 117 S HN 0.758 nan 8.310 nan 0.000 0.504 118 D N 1.703 122.101 120.400 -0.003 0.000 2.845 118 D HA 0.440 5.063 4.640 -0.028 0.000 0.235 118 D C -0.627 175.670 176.300 -0.005 0.000 1.158 118 D CA -0.043 53.954 54.000 -0.005 0.000 0.990 118 D CB 0.248 41.042 40.800 -0.010 0.000 1.094 118 D HN 0.184 nan 8.370 nan 0.000 0.486 119 V N 1.930 121.844 119.914 -0.000 0.000 3.177 119 V HA 0.364 4.467 4.120 -0.028 0.000 0.287 119 V C -1.520 174.575 176.094 0.002 0.000 1.465 119 V CA -0.903 61.397 62.300 0.001 0.000 1.020 119 V CB 1.890 33.714 31.823 0.001 0.000 1.152 119 V HN 0.115 nan 8.190 nan 0.000 0.448 120 I N 5.644 126.214 120.570 0.000 0.000 2.354 120 I HA 0.529 4.682 4.170 -0.028 0.000 0.292 120 I C -0.506 175.597 176.117 -0.023 0.000 0.989 120 I CA -0.454 60.842 61.300 -0.006 0.000 1.188 120 I CB 1.586 39.585 38.000 -0.002 0.000 1.342 120 I HN 0.419 nan 8.210 nan 0.000 0.457 121 I N 6.717 127.276 120.570 -0.019 0.000 2.433 121 I HA 0.381 4.535 4.170 -0.028 0.000 0.292 121 I C -0.542 175.556 176.117 -0.033 0.000 1.001 121 I CA -0.708 60.576 61.300 -0.027 0.000 1.119 121 I CB 2.025 40.028 38.000 0.005 0.000 1.289 121 I HN 0.490 nan 8.210 nan 0.000 0.438 122 M N 8.023 127.574 119.600 -0.081 0.000 2.125 122 M HA 0.431 4.894 4.480 -0.028 0.000 0.321 122 M C -1.735 174.532 176.300 -0.055 0.000 0.983 122 M CA -0.628 54.618 55.300 -0.090 0.000 0.934 122 M CB 1.409 33.890 32.600 -0.199 0.000 1.542 122 M HN 0.445 nan 8.290 nan 0.000 0.424 123 L N 6.893 128.156 121.223 0.067 0.000 2.276 123 L HA 0.717 5.041 4.340 -0.028 0.000 0.286 123 L C -1.446 175.468 176.870 0.073 0.000 1.061 123 L CA -0.095 54.864 54.840 0.198 0.000 0.807 123 L CB 1.014 43.325 42.059 0.421 0.000 1.177 123 L HN 0.590 nan 8.230 nan 0.000 0.429 124 V N 4.662 124.582 119.914 0.010 0.000 2.444 124 V HA 0.596 4.699 4.120 -0.028 0.000 0.294 124 V C 0.573 176.400 176.094 -0.446 0.000 1.022 124 V CA -0.487 61.666 62.300 -0.246 0.000 0.850 124 V CB 1.402 33.099 31.823 -0.211 0.000 0.992 124 V HN 0.898 nan 8.190 nan 0.000 0.426 125 G N 2.872 111.286 108.800 -0.643 0.000 2.475 125 G HA2 0.386 4.329 3.960 -0.028 0.000 0.322 125 G HA3 0.386 4.329 3.960 -0.028 0.000 0.322 125 G C -0.347 174.272 174.900 -0.468 0.000 1.044 125 G CA -0.275 44.236 45.100 -0.982 0.000 1.047 125 G HN 0.620 nan 8.290 nan 0.000 0.436 126 N N 1.227 119.700 118.700 -0.378 0.000 2.482 126 N HA 0.340 5.063 4.740 -0.028 0.000 0.279 126 N C 0.586 176.040 175.510 -0.092 0.000 1.182 126 N CA -0.534 52.424 53.050 -0.154 0.000 0.969 126 N CB 0.579 39.023 38.487 -0.072 0.000 1.201 126 N HN 0.488 nan 8.380 nan 0.000 0.523 127 K N -1.219 119.154 120.400 -0.045 0.000 3.299 127 K HA -0.159 4.145 4.320 -0.028 0.000 0.284 127 K C 0.431 176.996 176.600 -0.059 0.000 1.235 127 K CA 0.847 57.112 56.287 -0.036 0.000 0.833 127 K CB -2.558 29.939 32.500 -0.005 0.000 1.330 127 K HN 0.852 nan 8.250 nan 0.000 0.510 128 T N -1.353 113.153 114.554 -0.081 0.000 3.025 128 T HA -0.181 4.152 4.350 -0.028 0.000 0.270 128 T C 1.447 176.060 174.700 -0.144 0.000 1.126 128 T CA 1.528 63.557 62.100 -0.119 0.000 1.105 128 T CB -0.243 68.514 68.868 -0.185 0.000 0.884 128 T HN 0.462 nan 8.240 nan 0.000 0.522 129 D N 0.887 121.209 120.400 -0.130 0.000 2.264 129 D HA -0.082 4.541 4.640 -0.028 0.000 0.208 129 D C 0.869 177.118 176.300 -0.086 0.000 0.966 129 D CA 0.298 54.223 54.000 -0.125 0.000 0.864 129 D CB -0.238 40.487 40.800 -0.125 0.000 0.933 129 D HN 0.333 nan 8.370 nan 0.000 0.499 130 L N 1.397 122.582 121.223 -0.064 0.000 2.727 130 L HA 0.276 4.599 4.340 -0.028 0.000 0.237 130 L C 1.796 178.644 176.870 -0.037 0.000 1.370 130 L CA -0.559 54.258 54.840 -0.038 0.000 1.248 130 L CB -0.533 41.515 42.059 -0.018 0.000 1.556 130 L HN 0.003 nan 8.230 nan 0.000 0.420 131 A N -0.245 122.545 122.820 -0.051 0.000 1.940 131 A HA -0.223 4.080 4.320 -0.028 0.000 0.219 131 A C 1.965 179.532 177.584 -0.029 0.000 1.176 131 A CA 1.674 53.683 52.037 -0.047 0.000 0.631 131 A CB -0.289 18.675 19.000 -0.059 0.000 0.814 131 A HN 0.488 nan 8.150 nan 0.000 0.446 132 D N -1.321 119.065 120.400 -0.024 0.000 2.363 132 D HA 0.016 4.639 4.640 -0.028 0.000 0.226 132 D C 1.123 177.418 176.300 -0.008 0.000 1.020 132 D CA 0.650 54.641 54.000 -0.015 0.000 0.892 132 D CB 0.162 40.954 40.800 -0.013 0.000 0.900 132 D HN 0.153 nan 8.370 nan 0.000 0.531 133 K N 0.056 120.451 120.400 -0.007 0.000 2.469 133 K HA 0.128 4.431 4.320 -0.028 0.000 0.204 133 K C 0.168 176.772 176.600 0.006 0.000 1.047 133 K CA -0.372 55.916 56.287 0.002 0.000 1.072 133 K CB 0.690 33.194 32.500 0.006 0.000 0.863 133 K HN 0.077 nan 8.250 nan 0.000 0.530 134 R N 1.521 122.020 120.500 -0.001 0.000 2.522 134 R HA -0.027 4.296 4.340 -0.028 0.000 0.284 134 R C 0.538 176.840 176.300 0.003 0.000 1.032 134 R CA 0.687 56.789 56.100 0.003 0.000 1.049 134 R CB 0.544 30.840 30.300 -0.008 0.000 0.956 134 R HN -0.027 nan 8.270 nan 0.000 0.422 135 Q N 3.186 122.992 119.800 0.009 0.000 2.322 135 Q HA 0.197 4.520 4.340 -0.028 0.000 0.250 135 Q C -0.332 175.642 176.000 -0.045 0.000 0.853 135 Q CA 0.370 56.172 55.803 -0.002 0.000 0.951 135 Q CB 0.782 29.535 28.738 0.024 0.000 1.114 135 Q HN 0.536 nan 8.270 nan 0.000 0.523 136 I N 1.363 121.894 120.570 -0.065 0.000 2.418 136 I HA 0.153 4.307 4.170 -0.028 0.000 0.287 136 I C 0.386 176.442 176.117 -0.103 0.000 1.008 136 I CA -0.596 60.593 61.300 -0.186 0.000 1.104 136 I CB 1.896 39.672 38.000 -0.373 0.000 1.264 136 I HN -0.122 nan 8.210 nan 0.000 0.438 137 T N 2.398 116.884 114.554 -0.113 0.000 2.860 137 T HA 0.280 4.613 4.350 -0.028 0.000 0.299 137 T C 1.267 175.946 174.700 -0.034 0.000 1.045 137 T CA -0.373 61.694 62.100 -0.056 0.000 1.071 137 T CB 1.055 69.891 68.868 -0.054 0.000 0.985 137 T HN 0.601 nan 8.240 nan 0.000 0.537 138 I N 0.398 120.982 120.570 0.023 0.000 2.315 138 I HA -0.121 4.032 4.170 -0.028 0.000 0.248 138 I C 2.271 178.377 176.117 -0.019 0.000 1.117 138 I CA 1.483 62.840 61.300 0.094 0.000 1.404 138 I CB -0.119 37.963 38.000 0.137 0.000 1.071 138 I HN 0.785 nan 8.210 nan 0.000 0.419 139 E N 0.763 120.936 120.200 -0.044 0.000 2.106 139 E HA -0.232 4.101 4.350 -0.028 0.000 0.192 139 E C 1.987 178.503 176.600 -0.140 0.000 0.984 139 E CA 1.330 57.682 56.400 -0.080 0.000 0.806 139 E CB -0.076 29.596 29.700 -0.046 0.000 0.750 139 E HN 0.563 nan 8.360 nan 0.000 0.458 140 E N -0.097 120.015 120.200 -0.146 0.000 2.106 140 E HA -0.111 4.222 4.350 -0.028 0.000 0.192 140 E C 2.191 178.659 176.600 -0.221 0.000 0.984 140 E CA 0.929 57.230 56.400 -0.165 0.000 0.806 140 E CB -0.182 29.396 29.700 -0.203 0.000 0.750 140 E HN 0.368 nan 8.360 nan 0.000 0.458 141 G N 1.252 109.848 108.800 -0.340 0.000 2.394 141 G HA2 -0.253 3.690 3.960 -0.028 0.000 0.215 141 G HA3 -0.253 3.690 3.960 -0.028 0.000 0.215 141 G C 1.282 175.514 174.900 -1.113 0.000 1.165 141 G CA 0.443 45.237 45.100 -0.510 0.000 0.784 141 G HN 0.183 nan 8.290 nan 0.000 0.535 142 E N -0.221 119.339 120.200 -1.067 0.000 2.077 142 E HA -0.167 4.167 4.350 -0.028 0.000 0.193 142 E C 2.464 178.876 176.600 -0.314 0.000 0.989 142 E CA 1.150 57.120 56.400 -0.716 0.000 0.800 142 E CB -0.069 29.458 29.700 -0.288 0.000 0.746 142 E HN 0.376 nan 8.360 nan 0.000 0.452 143 Q N 1.029 120.700 119.800 -0.216 0.000 2.123 143 Q HA -0.150 4.173 4.340 -0.028 0.000 0.199 143 Q C 2.006 177.966 176.000 -0.067 0.000 0.966 143 Q CA 1.424 57.166 55.803 -0.102 0.000 0.845 143 Q CB -0.022 28.675 28.738 -0.069 0.000 0.907 143 Q HN -0.032 nan 8.270 nan 0.000 0.439 144 R N 0.027 120.493 120.500 -0.056 0.000 2.081 144 R HA 0.027 4.351 4.340 -0.028 0.000 0.235 144 R C 1.925 178.223 176.300 -0.003 0.000 1.131 144 R CA 1.791 57.895 56.100 0.008 0.000 0.960 144 R CB -0.994 29.383 30.300 0.129 0.000 0.856 144 R HN 0.283 nan 8.270 nan 0.000 0.436 145 A N 0.650 123.458 122.820 -0.019 0.000 1.902 145 A HA -0.162 4.141 4.320 -0.028 0.000 0.217 145 A C 2.156 179.758 177.584 0.030 0.000 1.181 145 A CA 1.729 53.799 52.037 0.054 0.000 0.623 145 A CB -0.564 18.521 19.000 0.142 0.000 0.818 145 A HN 0.425 nan 8.150 nan 0.000 0.443 146 K N -0.094 120.305 120.400 -0.003 0.000 2.026 146 K HA -0.187 4.116 4.320 -0.028 0.000 0.208 146 K C 1.863 178.464 176.600 0.002 0.000 1.048 146 K CA 1.731 58.020 56.287 0.003 0.000 0.929 146 K CB -0.195 32.299 32.500 -0.011 0.000 0.713 146 K HN 0.624 nan 8.250 nan 0.000 0.439 147 E N 0.283 120.480 120.200 -0.006 0.000 2.153 147 E HA -0.147 4.186 4.350 -0.028 0.000 0.194 147 E C 1.585 178.183 176.600 -0.004 0.000 0.988 147 E CA 0.845 57.241 56.400 -0.006 0.000 0.811 147 E CB 0.066 29.759 29.700 -0.011 0.000 0.746 147 E HN 0.329 nan 8.360 nan 0.000 0.466 148 L N 0.225 121.449 121.223 0.002 0.000 2.628 148 L HA 0.125 4.448 4.340 -0.028 0.000 0.229 148 L C 0.189 177.067 176.870 0.013 0.000 1.137 148 L CA -0.211 54.631 54.840 0.004 0.000 0.909 148 L CB 0.226 42.287 42.059 0.003 0.000 1.137 148 L HN -0.057 nan 8.230 nan 0.000 0.470 149 S N 0.010 115.720 115.700 0.017 0.000 3.682 149 S HA -0.119 4.334 4.470 -0.028 0.000 0.354 149 S C 0.030 174.647 174.600 0.029 0.000 1.034 149 S CA 0.736 58.948 58.200 0.020 0.000 1.084 149 S CB -1.857 61.351 63.200 0.013 0.000 0.903 149 S HN 0.401 nan 8.310 nan 0.000 0.470 150 V N -2.654 117.287 119.914 0.045 0.000 3.113 150 V HA 0.768 4.871 4.120 -0.028 0.000 0.316 150 V C 0.393 176.536 176.094 0.081 0.000 1.125 150 V CA -1.504 60.829 62.300 0.055 0.000 1.026 150 V CB 1.809 33.672 31.823 0.066 0.000 1.080 150 V HN 0.289 nan 8.190 nan 0.000 0.444 151 M N 1.878 121.522 119.600 0.073 0.000 2.227 151 M HA 0.578 5.041 4.480 -0.028 0.000 0.316 151 M C -0.926 175.484 176.300 0.183 0.000 1.144 151 M CA -0.008 55.346 55.300 0.091 0.000 1.121 151 M CB 1.261 33.874 32.600 0.022 0.000 1.440 151 M HN 0.772 nan 8.290 nan 0.000 0.473 152 F N 1.487 121.444 119.950 0.011 0.000 2.601 152 F HA 0.805 5.314 4.527 -0.030 0.000 0.309 152 F C -1.653 174.154 175.800 0.013 0.000 1.089 152 F CA -0.869 57.152 58.000 0.035 0.000 0.940 152 F CB 1.307 40.350 39.000 0.071 0.000 1.273 152 F HN 0.523 nan 8.300 nan 0.000 0.450 153 I N 3.335 123.234 120.570 -1.118 0.000 2.882 153 I HA 0.304 4.458 4.170 -0.028 0.000 0.298 153 I C -1.769 173.810 176.117 -0.897 0.000 1.462 153 I CA -0.341 60.503 61.300 -0.760 0.000 1.000 153 I CB 2.241 40.020 38.000 -0.369 0.000 1.340 153 I HN 0.637 nan 8.210 nan 0.000 0.462 154 E N 3.653 123.594 120.200 -0.433 0.000 2.195 154 E HA 0.600 4.934 4.350 -0.028 0.000 0.271 154 E C -1.144 175.443 176.600 -0.023 0.000 0.923 154 E CA -0.541 55.729 56.400 -0.217 0.000 0.790 154 E CB 2.337 32.034 29.700 -0.006 0.000 1.155 154 E HN 0.657 nan 8.360 nan 0.000 0.402 155 T N -1.533 113.012 114.554 -0.014 0.000 2.812 155 T HA 0.546 4.879 4.350 -0.028 0.000 0.294 155 T C -0.676 174.078 174.700 0.091 0.000 1.159 155 T CA -0.909 61.250 62.100 0.098 0.000 1.008 155 T CB 1.765 70.631 68.868 -0.004 0.000 1.289 155 T HN 0.225 nan 8.240 nan 0.000 0.514 156 S N -0.685 115.088 115.700 0.121 0.000 2.737 156 S HA 0.594 5.048 4.470 -0.028 0.000 0.269 156 S C 0.958 175.561 174.600 0.005 0.000 1.150 156 S CA -0.098 58.116 58.200 0.024 0.000 1.077 156 S CB 0.564 63.755 63.200 -0.016 0.000 1.075 156 S HN 1.175 nan 8.310 nan 0.000 0.476 157 A N 4.741 127.567 122.820 0.011 0.000 2.015 157 A HA 0.010 4.313 4.320 -0.028 0.000 0.219 157 A C 1.968 179.433 177.584 -0.198 0.000 1.163 157 A CA 1.521 53.599 52.037 0.068 0.000 0.646 157 A CB -0.392 18.759 19.000 0.250 0.000 0.806 157 A HN 0.799 nan 8.150 nan 0.000 0.448 158 K N -0.260 119.759 120.400 -0.634 0.000 2.026 158 K HA -0.159 4.145 4.320 -0.028 0.000 0.208 158 K C 2.054 178.284 176.600 -0.617 0.000 1.048 158 K CA 2.060 57.511 56.287 -1.393 0.000 0.929 158 K CB -0.216 31.670 32.500 -1.023 0.000 0.713 158 K HN 0.615 nan 8.250 nan 0.000 0.439 159 T N -4.292 110.088 114.554 -0.289 0.000 3.044 159 T HA 0.218 4.551 4.350 -0.028 0.000 0.255 159 T C 1.398 176.078 174.700 -0.034 0.000 1.073 159 T CA 0.661 62.687 62.100 -0.124 0.000 1.125 159 T CB 0.524 69.358 68.868 -0.057 0.000 0.908 159 T HN 0.409 nan 8.240 nan 0.000 0.480 160 G N 0.478 109.272 108.800 -0.009 0.000 2.195 160 G HA2 -0.262 3.681 3.960 -0.028 0.000 0.224 160 G HA3 -0.262 3.681 3.960 -0.028 0.000 0.224 160 G C -0.049 174.893 174.900 0.070 0.000 0.990 160 G CA -0.089 45.037 45.100 0.043 0.000 0.639 160 G HN 0.778 nan 8.290 nan 0.000 0.514 161 Y N 2.221 122.501 120.300 -0.034 0.000 2.865 161 Y HA 0.224 4.758 4.550 -0.028 0.000 0.338 161 Y C 1.278 177.166 175.900 -0.021 0.000 1.269 161 Y CA 1.254 59.337 58.100 -0.028 0.000 1.585 161 Y CB 0.097 38.530 38.460 -0.045 0.000 1.224 161 Y HN 0.327 nan 8.280 nan 0.000 0.554 162 N N 2.116 120.475 118.700 -0.569 0.000 2.765 162 N HA -0.268 4.455 4.740 -0.028 0.000 0.248 162 N C 0.816 176.238 175.510 -0.147 0.000 1.063 162 N CA 1.172 53.963 53.050 -0.432 0.000 0.862 162 N CB -1.366 36.793 38.487 -0.547 0.000 1.145 162 N HN 0.491 nan 8.380 nan 0.000 0.581 163 V N 0.196 120.093 119.914 -0.029 0.000 2.358 163 V HA -0.211 3.892 4.120 -0.028 0.000 0.246 163 V C 2.097 178.302 176.094 0.185 0.000 1.047 163 V CA 2.057 64.417 62.300 0.101 0.000 1.035 163 V CB -0.198 31.724 31.823 0.166 0.000 0.658 163 V HN 0.405 nan 8.190 nan 0.000 0.452 164 K N -0.068 120.420 120.400 0.147 0.000 2.148 164 K HA -0.220 4.084 4.320 -0.028 0.000 0.204 164 K C 2.228 178.890 176.600 0.104 0.000 1.050 164 K CA 1.367 57.773 56.287 0.199 0.000 0.942 164 K CB -0.169 32.424 32.500 0.155 0.000 0.724 164 K HN 0.363 nan 8.250 nan 0.000 0.446 165 Q N 1.467 121.269 119.800 0.004 0.000 2.170 165 Q HA -0.146 4.178 4.340 -0.028 0.000 0.203 165 Q C 1.948 177.895 176.000 -0.088 0.000 0.976 165 Q CA 1.025 56.797 55.803 -0.052 0.000 0.858 165 Q CB -0.174 28.498 28.738 -0.111 0.000 0.907 165 Q HN 0.246 nan 8.270 nan 0.000 0.433 166 L N -0.439 120.711 121.223 -0.122 0.000 1.989 166 L HA -0.104 4.220 4.340 -0.028 0.000 0.211 166 L C 1.766 178.415 176.870 -0.368 0.000 1.071 166 L CA 1.931 56.611 54.840 -0.267 0.000 0.749 166 L CB -0.842 41.014 42.059 -0.339 0.000 0.890 166 L HN 0.309 nan 8.230 nan 0.000 0.431 167 F N -0.375 119.397 119.950 -0.297 0.000 2.206 167 F HA -0.065 4.444 4.527 -0.029 0.000 0.298 167 F C 2.744 178.413 175.800 -0.218 0.000 1.090 167 F CA 1.451 59.220 58.000 -0.384 0.000 1.323 167 F CB -0.462 37.983 39.000 -0.925 0.000 1.028 167 F HN 0.024 nan 8.300 nan 0.000 0.492 168 R N 0.440 120.951 120.500 0.018 0.000 2.083 168 R HA -0.140 4.183 4.340 -0.028 0.000 0.237 168 R C 2.341 178.609 176.300 -0.053 0.000 1.137 168 R CA 1.570 57.664 56.100 -0.009 0.000 0.951 168 R CB -0.143 30.157 30.300 -0.001 0.000 0.851 168 R HN 0.156 nan 8.270 nan 0.000 0.434 169 R N -0.357 120.097 120.500 -0.076 0.000 2.092 169 R HA -0.097 4.226 4.340 -0.028 0.000 0.231 169 R C 2.279 178.530 176.300 -0.082 0.000 1.119 169 R CA 1.612 57.664 56.100 -0.079 0.000 0.970 169 R CB -0.265 29.980 30.300 -0.091 0.000 0.864 169 R HN 0.262 nan 8.270 nan 0.000 0.440 170 V N -2.045 117.797 119.914 -0.119 0.000 2.453 170 V HA -0.010 4.094 4.120 -0.028 0.000 0.247 170 V C 2.251 178.323 176.094 -0.037 0.000 1.048 170 V CA 1.610 63.851 62.300 -0.099 0.000 1.049 170 V CB -0.841 30.879 31.823 -0.172 0.000 0.672 170 V HN 0.216 nan 8.190 nan 0.000 0.457 171 A N 0.307 123.101 122.820 -0.044 0.000 1.930 171 A HA -0.148 4.155 4.320 -0.028 0.000 0.217 171 A C 2.547 180.095 177.584 -0.061 0.000 1.175 171 A CA 2.101 54.103 52.037 -0.059 0.000 0.627 171 A CB -0.901 18.039 19.000 -0.100 0.000 0.815 171 A HN 0.584 nan 8.150 nan 0.000 0.443 172 S N -0.311 115.354 115.700 -0.057 0.000 2.368 172 S HA -0.039 4.415 4.470 -0.028 0.000 0.225 172 S C 2.203 176.796 174.600 -0.011 0.000 1.030 172 S CA 1.536 59.708 58.200 -0.046 0.000 0.999 172 S CB -0.470 62.703 63.200 -0.046 0.000 0.844 172 S HN 0.802 nan 8.310 nan 0.000 0.459 173 A N 1.327 124.144 122.820 -0.005 0.000 1.940 173 A HA 0.017 4.320 4.320 -0.028 0.000 0.219 173 A C 2.219 179.831 177.584 0.047 0.000 1.176 173 A CA 1.452 53.497 52.037 0.013 0.000 0.631 173 A CB -0.796 18.205 19.000 0.002 0.000 0.814 173 A HN 0.576 nan 8.150 nan 0.000 0.446 174 L N -0.745 120.528 121.223 0.084 0.000 2.046 174 L HA -0.147 4.176 4.340 -0.028 0.000 0.208 174 L C 2.403 179.391 176.870 0.197 0.000 1.077 174 L CA 1.045 55.992 54.840 0.179 0.000 0.747 174 L CB -0.419 41.854 42.059 0.356 0.000 0.896 174 L HN 0.369 nan 8.230 nan 0.000 0.432 175 L N -0.896 120.410 121.223 0.139 0.000 2.362 175 L HA -0.111 4.212 4.340 -0.028 0.000 0.219 175 L C 1.221 178.133 176.870 0.070 0.000 1.134 175 L CA 0.211 55.116 54.840 0.109 0.000 0.807 175 L CB -0.252 41.818 42.059 0.017 0.000 0.927 175 L HN 0.229 nan 8.230 nan 0.000 0.447 176 E N 0.000 120.231 120.200 0.052 0.000 2.725 176 E HA 0.000 4.333 4.350 -0.028 0.000 0.291 176 E CA 0.000 56.421 56.400 0.035 0.000 0.976 176 E CB 0.000 29.712 29.700 0.021 0.000 0.812 176 E HN 0.000 nan 8.360 nan 0.000 0.440