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 3fq3_1_H DATA FIRST_RESID 2 DATA SEQUENCE NIDAISIGSN PPEDVNVIIE VPVGGQPIKY EMDKKAGALI VDRFLYTPMT DATA SEQUENCE YPGNYGFVPH TLSEDGDPID VLVCNTRPLI PGCVINVRPI GVLVMEDNSG DATA SEQUENCE KDEKIIAVPS PHLTRRYEKI HDYTDMPEIT LKQIAHFFEH YKDLEPGKWV DATA SEQUENCE KIGDWGDEDY ARKFIVEAIE RAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.541 175.510 0.052 0.000 1.280 2 N CA 0.000 53.071 53.050 0.035 0.000 0.885 2 N CB 0.000 38.505 38.487 0.030 0.000 1.341 3 I N -0.710 119.897 120.570 0.061 0.000 2.315 3 I HA -0.159 4.013 4.170 0.002 0.000 0.251 3 I C 1.928 178.161 176.117 0.193 0.000 1.125 3 I CA 2.686 64.028 61.300 0.071 0.000 1.392 3 I CB -0.524 37.506 38.000 0.050 0.000 1.065 3 I HN 0.745 nan 8.210 nan 0.000 0.424 4 D N 0.637 121.159 120.400 0.203 0.000 2.263 4 D HA 0.047 4.688 4.640 0.002 0.000 0.208 4 D C 2.234 178.596 176.300 0.104 0.000 0.971 4 D CA 1.462 55.577 54.000 0.191 0.000 0.867 4 D CB -0.190 40.660 40.800 0.083 0.000 0.929 4 D HN 0.673 nan 8.370 nan 0.000 0.492 5 A N -0.070 122.801 122.820 0.085 0.000 2.238 5 A HA 0.118 4.440 4.320 0.002 0.000 0.208 5 A C 0.991 178.613 177.584 0.063 0.000 1.177 5 A CA -0.029 52.039 52.037 0.051 0.000 0.804 5 A CB -0.112 18.906 19.000 0.030 0.000 0.823 5 A HN 0.127 nan 8.150 nan 0.000 0.482 6 I N 1.492 122.131 120.570 0.116 0.000 2.321 6 I HA 0.180 4.351 4.170 0.002 0.000 0.291 6 I C 0.698 176.908 176.117 0.156 0.000 0.998 6 I CA -0.459 60.894 61.300 0.087 0.000 1.227 6 I CB 1.703 39.716 38.000 0.020 0.000 1.368 6 I HN 0.249 nan 8.210 nan 0.000 0.466 7 S N 6.012 121.763 115.700 0.086 0.000 2.603 7 S HA 0.334 4.805 4.470 0.002 0.000 0.268 7 S C 1.177 175.847 174.600 0.116 0.000 1.317 7 S CA -0.573 57.684 58.200 0.094 0.000 1.012 7 S CB 1.020 64.241 63.200 0.034 0.000 0.926 7 S HN 0.574 nan 8.310 nan 0.000 0.539 8 I N 1.909 122.568 120.570 0.148 0.000 2.335 8 I HA 0.094 4.265 4.170 0.002 0.000 0.251 8 I C 1.527 177.667 176.117 0.038 0.000 1.129 8 I CA 1.356 62.714 61.300 0.097 0.000 1.402 8 I CB -0.876 37.178 38.000 0.089 0.000 1.069 8 I HN 0.960 nan 8.210 nan 0.000 0.424 9 G N -1.632 107.186 108.800 0.031 0.000 2.313 9 G HA2 0.147 4.109 3.960 0.002 0.000 0.296 9 G HA3 0.147 4.109 3.960 0.002 0.000 0.296 9 G C -0.053 174.853 174.900 0.009 0.000 1.356 9 G CA -0.026 45.085 45.100 0.018 0.000 0.833 9 G HN -0.135 nan 8.290 nan 0.000 0.552 10 S N -0.200 115.501 115.700 0.002 0.000 2.348 10 S HA 0.083 4.555 4.470 0.002 0.000 0.219 10 S C 0.905 175.500 174.600 -0.008 0.000 1.033 10 S CA 0.790 58.982 58.200 -0.013 0.000 0.974 10 S CB -0.074 63.105 63.200 -0.036 0.000 0.868 10 S HN 0.514 nan 8.310 nan 0.000 0.459 11 N N 1.781 120.481 118.700 -0.000 0.000 2.757 11 N HA 0.272 5.013 4.740 0.002 0.000 0.296 11 N C -3.138 172.381 175.510 0.014 0.000 1.874 11 N CA -1.002 52.051 53.050 0.005 0.000 0.885 11 N CB 1.301 39.791 38.487 0.006 0.000 1.242 11 N HN 0.265 nan 8.380 nan 0.000 0.488 12 P HA 0.141 nan 4.420 nan 0.000 0.268 12 P C -1.858 175.452 177.300 0.016 0.000 1.205 12 P CA -0.617 62.494 63.100 0.018 0.000 0.771 12 P CB 0.788 32.497 31.700 0.015 0.000 0.858 13 P HA 0.092 nan 4.420 nan 0.000 0.268 13 P C 0.969 178.295 177.300 0.043 0.000 1.329 13 P CA 0.209 63.328 63.100 0.032 0.000 0.899 13 P CB 0.478 32.198 31.700 0.033 0.000 1.378 14 E N 2.421 122.647 120.200 0.043 0.000 2.077 14 E HA -0.127 4.225 4.350 0.002 0.000 0.193 14 E C 0.498 177.131 176.600 0.055 0.000 0.989 14 E CA 1.139 57.571 56.400 0.055 0.000 0.800 14 E CB -0.287 29.444 29.700 0.051 0.000 0.746 14 E HN 0.346 nan 8.360 nan 0.000 0.452 15 D N -0.440 119.987 120.400 0.045 0.000 2.575 15 D HA 0.383 5.024 4.640 0.002 0.000 0.236 15 D C -0.491 175.828 176.300 0.032 0.000 1.075 15 D CA -0.734 53.293 54.000 0.044 0.000 0.860 15 D CB 2.192 43.027 40.800 0.059 0.000 1.475 15 D HN 0.069 nan 8.370 nan 0.000 0.474 16 V N -1.186 118.742 119.914 0.023 0.000 3.007 16 V HA 0.579 4.700 4.120 0.002 0.000 0.311 16 V C -0.890 175.196 176.094 -0.014 0.000 1.120 16 V CA -1.138 61.167 62.300 0.008 0.000 0.980 16 V CB 1.402 33.228 31.823 0.007 0.000 1.033 16 V HN 0.594 nan 8.190 nan 0.000 0.429 17 N N 1.098 119.780 118.700 -0.030 0.000 2.455 17 N HA 0.671 5.412 4.740 0.002 0.000 0.280 17 N C -0.975 174.456 175.510 -0.132 0.000 1.055 17 N CA -0.483 52.527 53.050 -0.066 0.000 0.961 17 N CB 1.924 40.376 38.487 -0.058 0.000 1.121 17 N HN 0.665 nan 8.380 nan 0.000 0.476 18 V N 3.547 123.362 119.914 -0.166 0.000 2.448 18 V HA 0.362 4.484 4.120 0.002 0.000 0.295 18 V C 0.007 175.908 176.094 -0.322 0.000 1.025 18 V CA -0.728 61.422 62.300 -0.250 0.000 0.859 18 V CB 1.385 33.097 31.823 -0.185 0.000 0.988 18 V HN 0.570 nan 8.190 nan 0.000 0.431 19 I N 5.674 125.913 120.570 -0.551 0.000 2.337 19 I HA 0.267 4.439 4.170 0.002 0.000 0.291 19 I C -0.098 175.764 176.117 -0.426 0.000 1.046 19 I CA -0.268 60.705 61.300 -0.546 0.000 1.324 19 I CB 0.773 38.277 38.000 -0.827 0.000 1.409 19 I HN 0.353 nan 8.210 nan 0.000 0.494 20 I N 6.870 127.294 120.570 -0.245 0.000 2.496 20 I HA 0.077 4.249 4.170 0.002 0.000 0.285 20 I C 1.142 177.189 176.117 -0.117 0.000 1.080 20 I CA 0.477 61.679 61.300 -0.163 0.000 1.404 20 I CB 0.825 38.752 38.000 -0.120 0.000 1.403 20 I HN 0.739 nan 8.210 nan 0.000 0.539 21 E N 3.933 124.096 120.200 -0.061 0.000 2.175 21 E HA 0.155 4.507 4.350 0.002 0.000 0.195 21 E C -0.456 176.143 176.600 -0.002 0.000 0.934 21 E CA 0.559 56.944 56.400 -0.024 0.000 0.870 21 E CB 0.708 30.508 29.700 0.167 0.000 0.838 21 E HN 0.415 nan 8.360 nan 0.000 0.474 22 V N 2.988 122.888 119.914 -0.023 0.000 2.709 22 V HA 0.310 4.431 4.120 0.002 0.000 0.308 22 V C -2.532 173.470 176.094 -0.152 0.000 1.062 22 V CA -2.042 60.195 62.300 -0.104 0.000 0.901 22 V CB 1.969 33.572 31.823 -0.367 0.000 1.003 22 V HN 0.041 nan 8.190 nan 0.000 0.425 23 P HA 0.222 nan 4.420 nan 0.000 0.276 23 P C -0.113 177.158 177.300 -0.048 0.000 1.252 23 P CA -0.214 62.850 63.100 -0.059 0.000 0.802 23 P CB 1.423 33.106 31.700 -0.028 0.000 1.035 24 V N 1.271 121.169 119.914 -0.026 0.000 2.694 24 V HA 0.242 4.364 4.120 0.002 0.000 0.306 24 V C 1.528 177.620 176.094 -0.002 0.000 1.054 24 V CA 2.086 64.379 62.300 -0.011 0.000 1.161 24 V CB -0.623 31.195 31.823 -0.008 0.000 0.916 24 V HN 1.042 nan 8.190 nan 0.000 0.490 25 G N 3.791 112.590 108.800 -0.002 0.000 2.205 25 G HA2 -0.168 3.794 3.960 0.002 0.000 0.261 25 G HA3 -0.168 3.794 3.960 0.002 0.000 0.261 25 G C 0.620 175.541 174.900 0.035 0.000 0.980 25 G CA 0.259 45.363 45.100 0.007 0.000 0.632 25 G HN 1.754 nan 8.290 nan 0.000 0.533 26 G N -0.496 108.347 108.800 0.071 0.000 2.503 26 G HA2 0.514 4.476 3.960 0.002 0.000 0.257 26 G HA3 0.514 4.476 3.960 0.002 0.000 0.257 26 G C 0.062 175.072 174.900 0.183 0.000 1.214 26 G CA 0.438 45.603 45.100 0.108 0.000 0.839 26 G HN 0.575 nan 8.290 nan 0.000 0.559 27 Q N 1.193 121.067 119.800 0.123 0.000 2.327 27 Q HA 0.214 4.555 4.340 0.002 0.000 0.254 27 Q C -2.024 174.093 176.000 0.195 0.000 0.952 27 Q CA -1.598 54.264 55.803 0.099 0.000 0.884 27 Q CB 1.079 29.811 28.738 -0.010 0.000 1.224 27 Q HN 0.264 nan 8.270 nan 0.000 0.422 28 P HA 0.092 nan 4.420 nan 0.000 0.267 28 P C -0.933 176.456 177.300 0.149 0.000 1.205 28 P CA 0.549 63.816 63.100 0.278 0.000 0.765 28 P CB 0.403 32.207 31.700 0.173 0.000 0.828 29 I N 0.824 121.539 120.570 0.242 0.000 2.710 29 I HA 0.521 4.693 4.170 0.002 0.000 0.290 29 I C -0.831 175.294 176.117 0.014 0.000 1.318 29 I CA -0.606 60.710 61.300 0.028 0.000 1.045 29 I CB 1.899 39.828 38.000 -0.119 0.000 1.307 29 I HN 0.218 nan 8.210 nan 0.000 0.424 30 K N 5.662 126.032 120.400 -0.050 0.000 2.159 30 K HA 0.710 5.032 4.320 0.002 0.000 0.266 30 K C -1.974 174.523 176.600 -0.171 0.000 0.975 30 K CA -0.137 56.165 56.287 0.024 0.000 0.865 30 K CB 1.198 33.749 32.500 0.085 0.000 1.087 30 K HN 0.541 nan 8.250 nan 0.000 0.446 31 Y N -0.427 119.972 120.300 0.164 0.000 2.562 31 Y HA 0.599 5.150 4.550 0.002 0.000 0.343 31 Y C 0.777 176.702 175.900 0.041 0.000 1.025 31 Y CA -0.625 57.536 58.100 0.102 0.000 1.082 31 Y CB 2.272 40.794 38.460 0.104 0.000 1.264 31 Y HN 0.740 nan 8.280 nan 0.000 0.478 32 E N 1.551 121.861 120.200 0.183 0.000 2.183 32 E HA 0.630 4.982 4.350 0.002 0.000 0.271 32 E C -1.231 175.374 176.600 0.008 0.000 0.919 32 E CA -1.130 55.295 56.400 0.041 0.000 0.781 32 E CB 1.776 31.488 29.700 0.020 0.000 1.140 32 E HN 0.621 nan 8.360 nan 0.000 0.402 33 M N 2.942 122.461 119.600 -0.135 0.000 2.105 33 M HA 0.206 4.688 4.480 0.002 0.000 0.350 33 M C -0.555 175.706 176.300 -0.064 0.000 1.308 33 M CA -0.796 54.436 55.300 -0.114 0.000 1.108 33 M CB 1.118 33.567 32.600 -0.251 0.000 1.622 33 M HN 0.538 nan 8.290 nan 0.000 0.468 34 D N 4.978 125.371 120.400 -0.011 0.000 2.352 34 D HA 0.186 4.828 4.640 0.002 0.000 0.245 34 D C 0.849 177.154 176.300 0.008 0.000 1.224 34 D CA 0.319 54.318 54.000 -0.001 0.000 0.879 34 D CB 1.085 41.892 40.800 0.013 0.000 1.057 34 D HN 0.830 nan 8.370 nan 0.000 0.491 35 K N 3.920 124.322 120.400 0.004 0.000 2.009 35 K HA -0.252 4.070 4.320 0.002 0.000 0.210 35 K C 2.279 178.895 176.600 0.027 0.000 1.049 35 K CA 2.406 58.706 56.287 0.022 0.000 0.929 35 K CB -1.226 31.287 32.500 0.022 0.000 0.714 35 K HN 0.569 nan 8.250 nan 0.000 0.440 36 K N 0.370 120.783 120.400 0.020 0.000 2.009 36 K HA 0.250 4.571 4.320 0.002 0.000 0.210 36 K C 2.682 179.295 176.600 0.020 0.000 1.049 36 K CA 2.012 58.311 56.287 0.020 0.000 0.929 36 K CB -1.298 31.211 32.500 0.015 0.000 0.714 36 K HN 0.880 nan 8.250 nan 0.000 0.440 37 A N -0.440 122.391 122.820 0.019 0.000 2.014 37 A HA 0.385 4.707 4.320 0.002 0.000 0.218 37 A C 2.210 179.806 177.584 0.021 0.000 1.163 37 A CA 1.312 53.361 52.037 0.019 0.000 0.652 37 A CB -0.874 18.137 19.000 0.019 0.000 0.808 37 A HN 1.773 nan 8.150 nan 0.000 0.449 38 G N -1.426 107.389 108.800 0.026 0.000 2.366 38 G HA2 0.159 4.120 3.960 0.002 0.000 0.299 38 G HA3 0.159 4.120 3.960 0.002 0.000 0.299 38 G C 0.125 175.039 174.900 0.023 0.000 1.020 38 G CA 0.673 45.791 45.100 0.030 0.000 1.026 38 G HN 1.700 nan 8.290 nan 0.000 0.512 39 A N -0.168 122.666 122.820 0.022 0.000 2.475 39 A HA 0.802 5.123 4.320 0.002 0.000 0.301 39 A C 0.050 177.642 177.584 0.012 0.000 1.059 39 A CA -0.801 51.244 52.037 0.013 0.000 0.710 39 A CB 1.244 20.255 19.000 0.019 0.000 1.288 39 A HN 0.762 nan 8.150 nan 0.000 0.408 40 L N 2.882 124.091 121.223 -0.023 0.000 2.418 40 L HA 0.198 4.539 4.340 0.002 0.000 0.274 40 L C -0.551 176.377 176.870 0.096 0.000 1.135 40 L CA -0.276 54.535 54.840 -0.047 0.000 0.870 40 L CB 0.275 42.120 42.059 -0.357 0.000 1.154 40 L HN 0.450 nan 8.230 nan 0.000 0.462 41 I N 4.518 125.192 120.570 0.174 0.000 2.321 41 I HA 0.173 4.344 4.170 0.002 0.000 0.291 41 I C 0.450 176.751 176.117 0.307 0.000 0.998 41 I CA -0.672 60.745 61.300 0.195 0.000 1.227 41 I CB 1.300 39.363 38.000 0.104 0.000 1.368 41 I HN 0.150 nan 8.210 nan 0.000 0.466 42 V N 6.701 126.776 119.914 0.268 0.000 2.617 42 V HA -0.087 4.034 4.120 0.002 0.000 0.304 42 V C 1.076 177.185 176.094 0.025 0.000 1.040 42 V CA 0.705 63.078 62.300 0.121 0.000 1.149 42 V CB 0.615 32.505 31.823 0.111 0.000 0.914 42 V HN 0.826 nan 8.190 nan 0.000 0.487 43 D N 2.612 122.992 120.400 -0.033 0.000 2.482 43 D HA 0.183 4.824 4.640 0.002 0.000 0.251 43 D C 0.610 176.877 176.300 -0.055 0.000 1.073 43 D CA -0.015 53.971 54.000 -0.024 0.000 0.892 43 D CB 0.549 41.360 40.800 0.018 0.000 1.202 43 D HN 0.476 nan 8.370 nan 0.000 0.496 44 R N -0.222 120.246 120.500 -0.053 0.000 2.633 44 R HA 0.253 4.595 4.340 0.002 0.000 0.256 44 R C -2.096 174.264 176.300 0.100 0.000 1.131 44 R CA -0.517 55.568 56.100 -0.025 0.000 0.994 44 R CB -0.144 30.149 30.300 -0.011 0.000 1.261 44 R HN -0.257 nan 8.270 nan 0.000 0.446 45 F N 4.829 124.710 119.950 -0.116 0.000 2.438 45 F HA 0.429 4.957 4.527 0.002 0.000 0.356 45 F C 0.294 175.918 175.800 -0.295 0.000 1.099 45 F CA -0.784 57.065 58.000 -0.252 0.000 1.185 45 F CB 0.611 39.427 39.000 -0.307 0.000 1.115 45 F HN 0.309 nan 8.300 nan 0.000 0.526 46 L N 3.956 125.073 121.223 -0.176 0.000 2.331 46 L HA 0.319 4.661 4.340 0.002 0.000 0.275 46 L C -0.287 176.367 176.870 -0.359 0.000 1.022 46 L CA -0.607 54.130 54.840 -0.171 0.000 0.812 46 L CB 1.509 43.496 42.059 -0.120 0.000 1.257 46 L HN 0.530 nan 8.230 nan 0.000 0.435 47 Y N -0.893 119.404 120.300 -0.005 0.000 2.531 47 Y HA 0.072 4.624 4.550 0.002 0.000 0.249 47 Y C 1.199 177.088 175.900 -0.018 0.000 1.168 47 Y CA -0.646 57.452 58.100 -0.003 0.000 1.226 47 Y CB 0.455 38.920 38.460 0.008 0.000 1.177 47 Y HN 0.546 nan 8.280 nan 0.000 0.527 48 T N 0.078 114.662 114.554 0.051 0.000 2.926 48 T HA 0.105 4.456 4.350 0.002 0.000 0.307 48 T C -2.341 172.376 174.700 0.028 0.000 1.059 48 T CA -1.605 60.508 62.100 0.021 0.000 1.122 48 T CB 1.063 69.910 68.868 -0.036 0.000 0.972 48 T HN 0.019 nan 8.240 nan 0.000 0.545 49 P HA 0.327 nan 4.420 nan 0.000 0.225 49 P C -0.809 176.518 177.300 0.045 0.000 1.813 49 P CA -0.143 62.979 63.100 0.037 0.000 1.013 49 P CB -0.217 31.502 31.700 0.032 0.000 1.961 50 M N 0.693 120.329 119.600 0.060 0.000 2.691 50 M HA 0.524 5.005 4.480 0.002 0.000 0.293 50 M C -0.100 176.282 176.300 0.137 0.000 1.259 50 M CA -0.472 54.896 55.300 0.114 0.000 0.827 50 M CB 2.974 35.639 32.600 0.109 0.000 1.753 50 M HN -0.052 nan 8.290 nan 0.000 0.465 51 T N -2.055 112.577 114.554 0.128 0.000 2.912 51 T HA 0.547 4.898 4.350 0.002 0.000 0.299 51 T C -0.974 173.544 174.700 -0.303 0.000 1.052 51 T CA -0.726 61.381 62.100 0.011 0.000 0.996 51 T CB 0.796 69.666 68.868 0.003 0.000 1.070 51 T HN 0.415 nan 8.240 nan 0.000 0.465 52 Y N 3.435 123.417 120.300 -0.530 0.000 2.810 52 Y HA 0.179 4.730 4.550 0.002 0.000 0.332 52 Y C -0.988 174.547 175.900 -0.608 0.000 1.243 52 Y CA -1.037 56.449 58.100 -1.022 0.000 1.537 52 Y CB 0.692 38.786 38.460 -0.611 0.000 1.265 52 Y HN 0.524 nan 8.280 nan 0.000 0.572 53 P HA 0.155 nan 4.420 nan 0.000 0.255 53 P C 0.260 177.529 177.300 -0.052 0.000 1.248 53 P CA 0.701 63.684 63.100 -0.195 0.000 0.807 53 P CB 0.754 32.367 31.700 -0.146 0.000 1.150 54 G N -0.350 108.437 108.800 -0.021 0.000 2.606 54 G HA2 0.199 4.160 3.960 0.002 0.000 0.300 54 G HA3 0.199 4.160 3.960 0.002 0.000 0.300 54 G C -1.493 173.430 174.900 0.039 0.000 1.360 54 G CA -0.586 44.533 45.100 0.031 0.000 0.783 54 G HN -0.159 nan 8.290 nan 0.000 0.484 55 N N 0.061 118.776 118.700 0.025 0.000 2.458 55 N HA 0.307 5.049 4.740 0.002 0.000 0.270 55 N C -1.550 173.998 175.510 0.064 0.000 1.102 55 N CA 0.113 53.165 53.050 0.003 0.000 0.967 55 N CB 1.813 40.281 38.487 -0.031 0.000 1.078 55 N HN 0.443 nan 8.380 nan 0.000 0.471 56 Y N 1.079 121.295 120.300 -0.140 0.000 2.364 56 Y HA 0.609 5.161 4.550 0.002 0.000 0.340 56 Y C 0.234 176.108 175.900 -0.044 0.000 0.975 56 Y CA -0.383 57.674 58.100 -0.072 0.000 1.089 56 Y CB 1.083 39.425 38.460 -0.196 0.000 1.192 56 Y HN 0.603 nan 8.280 nan 0.000 0.454 57 G N 3.993 112.482 108.800 -0.518 0.000 2.664 57 G HA2 0.502 4.464 3.960 0.002 0.000 0.303 57 G HA3 0.502 4.464 3.960 0.002 0.000 0.303 57 G C -1.916 172.805 174.900 -0.298 0.000 1.243 57 G CA -0.555 44.325 45.100 -0.367 0.000 0.826 57 G HN 0.771 nan 8.290 nan 0.000 0.498 58 F N -1.370 118.432 119.950 -0.247 0.000 2.629 58 F HA 0.825 5.353 4.527 0.002 0.000 0.316 58 F C -1.003 174.720 175.800 -0.128 0.000 1.081 58 F CA -1.505 56.389 58.000 -0.176 0.000 0.954 58 F CB 1.814 40.735 39.000 -0.131 0.000 1.337 58 F HN 0.367 nan 8.300 nan 0.000 0.474 59 V N 3.353 123.278 119.914 0.018 0.000 2.370 59 V HA 0.435 4.557 4.120 0.002 0.000 0.283 59 V C -2.078 174.029 176.094 0.021 0.000 1.023 59 V CA -1.844 60.414 62.300 -0.071 0.000 0.857 59 V CB 1.119 32.932 31.823 -0.016 0.000 0.985 59 V HN 0.645 nan 8.190 nan 0.000 0.443 60 P HA 0.148 nan 4.420 nan 0.000 0.274 60 P C -0.165 176.964 177.300 -0.285 0.000 1.237 60 P CA 0.207 63.159 63.100 -0.245 0.000 0.793 60 P CB 0.287 31.665 31.700 -0.537 0.000 0.977 61 H N -2.620 116.492 119.070 0.070 0.000 2.820 61 H HA -0.115 4.442 4.556 0.002 0.000 0.295 61 H C 0.318 175.652 175.328 0.010 0.000 1.187 61 H CA 1.252 57.317 56.048 0.028 0.000 1.144 61 H CB -2.786 26.984 29.762 0.013 0.000 1.354 61 H HN 0.615 nan 8.280 nan 0.000 0.395 62 T N -2.161 112.429 114.554 0.060 0.000 2.930 62 T HA 0.682 5.034 4.350 0.002 0.000 0.290 62 T C -0.226 174.469 174.700 -0.008 0.000 1.052 62 T CA -1.138 60.969 62.100 0.012 0.000 1.017 62 T CB 3.056 71.919 68.868 -0.008 0.000 1.137 62 T HN 0.089 nan 8.240 nan 0.000 0.511 63 L N 2.496 123.690 121.223 -0.048 0.000 2.528 63 L HA 0.566 4.908 4.340 0.002 0.000 0.267 63 L C 0.299 177.114 176.870 -0.092 0.000 0.961 63 L CA -0.209 54.601 54.840 -0.050 0.000 0.866 63 L CB 1.984 44.023 42.059 -0.034 0.000 1.248 63 L HN 1.134 nan 8.230 nan 0.000 0.404 64 S N 2.044 117.700 115.700 -0.073 0.000 2.634 64 S HA 0.267 4.739 4.470 0.002 0.000 0.261 64 S C 0.925 175.497 174.600 -0.046 0.000 1.271 64 S CA -0.151 58.002 58.200 -0.078 0.000 0.985 64 S CB 0.601 63.807 63.200 0.009 0.000 0.968 64 S HN 0.687 nan 8.310 nan 0.000 0.568 65 E N 0.337 120.524 120.200 -0.022 0.000 2.160 65 E HA -0.152 4.199 4.350 0.002 0.000 0.195 65 E C 0.674 177.279 176.600 0.008 0.000 0.991 65 E CA 1.388 57.787 56.400 -0.001 0.000 0.810 65 E CB -0.144 29.571 29.700 0.025 0.000 0.742 65 E HN 0.607 nan 8.360 nan 0.000 0.466 66 D N -1.134 119.277 120.400 0.018 0.000 2.340 66 D HA 0.044 4.685 4.640 0.002 0.000 0.220 66 D C 1.039 177.342 176.300 0.006 0.000 1.039 66 D CA 0.822 54.832 54.000 0.016 0.000 0.866 66 D CB 0.716 41.533 40.800 0.029 0.000 0.913 66 D HN 0.303 nan 8.370 nan 0.000 0.523 67 G N 1.069 109.867 108.800 -0.004 0.000 2.141 67 G HA2 -0.198 3.764 3.960 0.002 0.000 0.242 67 G HA3 -0.198 3.764 3.960 0.002 0.000 0.242 67 G C -0.350 174.539 174.900 -0.018 0.000 0.982 67 G CA -0.223 44.870 45.100 -0.011 0.000 0.662 67 G HN 0.242 nan 8.290 nan 0.000 0.527 68 D N 0.555 120.946 120.400 -0.015 0.000 2.269 68 D HA 0.515 5.157 4.640 0.002 0.000 0.244 68 D C -2.470 173.813 176.300 -0.028 0.000 0.992 68 D CA -1.473 52.508 54.000 -0.031 0.000 0.894 68 D CB 1.568 42.362 40.800 -0.010 0.000 1.248 68 D HN -0.011 nan 8.370 nan 0.000 0.468 69 P HA 0.038 nan 4.420 nan 0.000 0.267 69 P C 0.051 177.381 177.300 0.050 0.000 1.201 69 P CA -0.133 62.971 63.100 0.007 0.000 0.775 69 P CB 0.405 32.123 31.700 0.030 0.000 0.854 70 I N -1.230 119.383 120.570 0.071 0.000 2.696 70 I HA 0.297 4.468 4.170 0.002 0.000 0.284 70 I C -0.301 175.895 176.117 0.132 0.000 1.129 70 I CA -0.047 61.323 61.300 0.116 0.000 1.410 70 I CB 0.442 38.509 38.000 0.113 0.000 1.399 70 I HN 0.087 nan 8.210 nan 0.000 0.579 71 D N 5.418 125.894 120.400 0.126 0.000 2.163 71 D HA 0.555 5.196 4.640 0.002 0.000 0.248 71 D C -0.550 175.751 176.300 0.002 0.000 1.035 71 D CA -0.201 53.810 54.000 0.018 0.000 0.872 71 D CB 2.626 43.472 40.800 0.077 0.000 1.183 71 D HN 0.364 nan 8.370 nan 0.000 0.445 72 V N 2.291 122.134 119.914 -0.119 0.000 2.588 72 V HA 0.227 4.349 4.120 0.002 0.000 0.304 72 V C -0.418 175.687 176.094 0.018 0.000 1.042 72 V CA -0.923 61.359 62.300 -0.031 0.000 0.877 72 V CB 2.532 34.332 31.823 -0.039 0.000 0.996 72 V HN 0.371 nan 8.190 nan 0.000 0.425 73 L N 6.084 127.410 121.223 0.172 0.000 2.255 73 L HA 0.541 4.882 4.340 0.002 0.000 0.289 73 L C -0.420 176.527 176.870 0.129 0.000 1.046 73 L CA -0.036 54.973 54.840 0.281 0.000 0.816 73 L CB 1.509 43.812 42.059 0.406 0.000 1.197 73 L HN 0.505 nan 8.230 nan 0.000 0.427 74 V N 5.731 125.685 119.914 0.066 0.000 2.389 74 V HA 0.099 4.221 4.120 0.002 0.000 0.264 74 V C 0.724 176.798 176.094 -0.034 0.000 1.049 74 V CA -0.410 61.876 62.300 -0.023 0.000 0.932 74 V CB 0.725 32.508 31.823 -0.067 0.000 1.011 74 V HN 0.880 nan 8.190 nan 0.000 0.475 75 C N 6.272 125.530 119.300 -0.070 0.000 2.439 75 C HA 0.217 4.679 4.460 0.002 0.000 0.411 75 C C 1.225 176.144 174.990 -0.118 0.000 1.337 75 C CA -1.111 57.882 59.018 -0.041 0.000 1.716 75 C CB -2.295 25.455 27.740 0.015 0.000 2.332 75 C HN 0.942 nan 8.230 nan 0.000 0.594 76 N N 0.116 118.729 118.700 -0.145 0.000 2.491 76 N HA 0.195 4.936 4.740 0.002 0.000 0.279 76 N C 0.748 176.287 175.510 0.048 0.000 1.236 76 N CA 0.214 53.223 53.050 -0.068 0.000 0.982 76 N CB 0.738 39.146 38.487 -0.132 0.000 1.194 76 N HN 0.305 nan 8.380 nan 0.000 0.582 77 T N -3.577 111.039 114.554 0.103 0.000 3.023 77 T HA 0.069 4.420 4.350 0.002 0.000 0.249 77 T C 0.869 175.591 174.700 0.037 0.000 1.050 77 T CA -0.209 61.931 62.100 0.067 0.000 1.088 77 T CB 0.007 68.920 68.868 0.075 0.000 0.946 77 T HN 0.708 nan 8.240 nan 0.000 0.480 78 R N 1.969 122.489 120.500 0.034 0.000 2.428 78 R HA 0.577 4.918 4.340 0.002 0.000 0.294 78 R C -3.009 173.292 176.300 0.001 0.000 1.000 78 R CA -2.190 53.919 56.100 0.016 0.000 0.960 78 R CB 0.178 30.488 30.300 0.017 0.000 1.076 78 R HN 0.026 nan 8.270 nan 0.000 0.475 79 P HA 0.046 nan 4.420 nan 0.000 0.268 79 P C -0.681 176.609 177.300 -0.018 0.000 1.204 79 P CA 0.030 63.123 63.100 -0.011 0.000 0.768 79 P CB 0.644 32.339 31.700 -0.008 0.000 0.842 80 L N 2.811 124.017 121.223 -0.028 0.000 2.334 80 L HA 0.451 4.792 4.340 0.002 0.000 0.270 80 L C 0.704 177.552 176.870 -0.037 0.000 1.018 80 L CA -1.331 53.488 54.840 -0.036 0.000 0.811 80 L CB 0.802 42.832 42.059 -0.049 0.000 1.271 80 L HN 0.194 nan 8.230 nan 0.000 0.443 81 I N 2.736 123.283 120.570 -0.039 0.000 2.517 81 I HA 0.103 4.274 4.170 0.002 0.000 0.285 81 I C -1.998 174.088 176.117 -0.053 0.000 1.106 81 I CA -1.128 60.149 61.300 -0.038 0.000 1.402 81 I CB 0.345 38.325 38.000 -0.035 0.000 1.399 81 I HN 0.257 nan 8.210 nan 0.000 0.535 82 P HA 0.079 nan 4.420 nan 0.000 0.262 82 P C 0.817 178.067 177.300 -0.083 0.000 1.182 82 P CA 0.750 63.804 63.100 -0.076 0.000 0.761 82 P CB 0.606 32.261 31.700 -0.075 0.000 0.795 83 G N 1.426 110.166 108.800 -0.101 0.000 2.213 83 G HA2 -0.274 3.688 3.960 0.002 0.000 0.236 83 G HA3 -0.274 3.688 3.960 0.002 0.000 0.236 83 G C 0.507 175.352 174.900 -0.092 0.000 0.991 83 G CA -0.050 44.994 45.100 -0.094 0.000 0.629 83 G HN 0.845 nan 8.290 nan 0.000 0.517 84 C N 0.166 119.413 119.300 -0.088 0.000 2.639 84 C HA 0.784 5.246 4.460 0.002 0.000 0.360 84 C C 0.922 175.843 174.990 -0.114 0.000 1.351 84 C CA -0.569 58.399 59.018 -0.083 0.000 2.408 84 C CB 1.029 28.729 27.740 -0.067 0.000 2.517 84 C HN 0.812 nan 8.230 nan 0.000 0.696 85 V N 2.612 122.466 119.914 -0.099 0.000 2.495 85 V HA 0.561 4.682 4.120 0.002 0.000 0.298 85 V C -0.087 175.954 176.094 -0.088 0.000 1.031 85 V CA -0.279 61.952 62.300 -0.114 0.000 0.871 85 V CB 1.266 33.031 31.823 -0.097 0.000 0.988 85 V HN 0.926 nan 8.190 nan 0.000 0.432 86 I N 3.703 124.213 120.570 -0.099 0.000 2.498 86 I HA 0.514 4.686 4.170 0.002 0.000 0.290 86 I C -0.443 175.633 176.117 -0.069 0.000 1.032 86 I CA -0.600 60.651 61.300 -0.082 0.000 1.073 86 I CB 1.954 39.898 38.000 -0.092 0.000 1.251 86 I HN 0.732 nan 8.210 nan 0.000 0.426 87 N N 6.194 124.870 118.700 -0.039 0.000 2.444 87 N HA 0.533 5.275 4.740 0.002 0.000 0.271 87 N C -1.030 174.465 175.510 -0.024 0.000 1.069 87 N CA -0.302 52.750 53.050 0.003 0.000 0.965 87 N CB 1.145 39.703 38.487 0.118 0.000 1.092 87 N HN 0.421 nan 8.380 nan 0.000 0.476 88 V N 1.058 120.963 119.914 -0.015 0.000 3.130 88 V HA 0.635 4.757 4.120 0.002 0.000 0.310 88 V C -0.623 175.471 176.094 -0.001 0.000 1.158 88 V CA -1.239 61.041 62.300 -0.034 0.000 1.029 88 V CB 1.892 33.681 31.823 -0.058 0.000 1.057 88 V HN 0.674 nan 8.190 nan 0.000 0.436 89 R N 2.349 122.842 120.500 -0.011 0.000 2.246 89 R HA 0.544 4.885 4.340 0.002 0.000 0.332 89 R C -2.779 173.534 176.300 0.022 0.000 0.974 89 R CA -1.933 54.176 56.100 0.014 0.000 0.837 89 R CB 1.704 32.005 30.300 0.001 0.000 1.145 89 R HN 0.613 nan 8.270 nan 0.000 0.467 90 P HA 0.017 nan 4.420 nan 0.000 0.267 90 P C 0.161 177.518 177.300 0.095 0.000 1.205 90 P CA 0.188 63.332 63.100 0.073 0.000 0.765 90 P CB 0.525 32.278 31.700 0.089 0.000 0.828 91 I N 0.207 120.845 120.570 0.112 0.000 4.327 91 I HA 0.584 4.756 4.170 0.002 0.000 0.331 91 I C 0.519 176.769 176.117 0.221 0.000 1.348 91 I CA -0.121 61.264 61.300 0.142 0.000 1.152 91 I CB 0.679 38.740 38.000 0.102 0.000 1.151 91 I HN 0.402 nan 8.210 nan 0.000 0.410 92 G N 0.615 109.546 108.800 0.217 0.000 2.313 92 G HA2 0.465 4.427 3.960 0.002 0.000 0.296 92 G HA3 0.465 4.427 3.960 0.002 0.000 0.296 92 G C -1.937 173.078 174.900 0.193 0.000 1.356 92 G CA -0.412 44.839 45.100 0.251 0.000 0.833 92 G HN -0.064 nan 8.290 nan 0.000 0.552 93 V N 0.405 120.410 119.914 0.152 0.000 2.623 93 V HA 0.541 4.662 4.120 0.002 0.000 0.304 93 V C -0.518 175.518 176.094 -0.097 0.000 1.054 93 V CA -0.698 61.615 62.300 0.022 0.000 0.882 93 V CB 1.592 33.414 31.823 -0.002 0.000 1.002 93 V HN 0.894 nan 8.190 nan 0.000 0.424 94 L N 6.535 127.600 121.223 -0.262 0.000 2.325 94 L HA 0.503 4.845 4.340 0.002 0.000 0.284 94 L C -0.326 176.242 176.870 -0.503 0.000 1.089 94 L CA 0.561 54.978 54.840 -0.705 0.000 0.836 94 L CB 1.036 42.660 42.059 -0.725 0.000 1.184 94 L HN 0.473 nan 8.230 nan 0.000 0.444 95 V N 7.405 127.016 119.914 -0.505 0.000 2.370 95 V HA 0.513 4.634 4.120 0.002 0.000 0.283 95 V C 0.193 176.105 176.094 -0.303 0.000 1.023 95 V CA -0.322 61.772 62.300 -0.344 0.000 0.857 95 V CB 1.390 33.024 31.823 -0.315 0.000 0.985 95 V HN 0.827 nan 8.190 nan 0.000 0.443 96 M N 3.243 122.713 119.600 -0.218 0.000 2.572 96 M HA 0.651 5.132 4.480 0.002 0.000 0.299 96 M C -0.096 176.141 176.300 -0.106 0.000 1.205 96 M CA -0.481 54.720 55.300 -0.165 0.000 0.876 96 M CB 2.210 34.723 32.600 -0.146 0.000 1.728 96 M HN 0.623 nan 8.290 nan 0.000 0.458 97 E N 1.400 121.546 120.200 -0.089 0.000 2.197 97 E HA 0.553 4.905 4.350 0.002 0.000 0.281 97 E C -1.356 175.211 176.600 -0.055 0.000 0.995 97 E CA -0.807 55.557 56.400 -0.060 0.000 0.808 97 E CB 0.850 30.519 29.700 -0.053 0.000 1.093 97 E HN 0.692 nan 8.360 nan 0.000 0.394 98 D N -0.206 120.171 120.400 -0.040 0.000 2.758 98 D HA 0.440 5.081 4.640 0.002 0.000 0.279 98 D C 1.364 177.646 176.300 -0.030 0.000 1.111 98 D CA 0.171 54.147 54.000 -0.039 0.000 1.109 98 D CB -0.008 40.772 40.800 -0.034 0.000 1.428 98 D HN 0.475 nan 8.370 nan 0.000 0.586 99 N N -0.187 118.494 118.700 -0.032 0.000 2.112 99 N HA -0.252 4.489 4.740 0.002 0.000 0.200 99 N C 1.549 177.049 175.510 -0.017 0.000 1.011 99 N CA 2.958 55.992 53.050 -0.026 0.000 0.891 99 N CB -1.216 37.254 38.487 -0.028 0.000 1.060 99 N HN 0.446 nan 8.380 nan 0.000 0.478 100 S N -0.962 114.731 115.700 -0.012 0.000 2.605 100 S HA 0.519 4.990 4.470 0.002 0.000 0.217 100 S C 1.417 176.017 174.600 0.001 0.000 0.958 100 S CA 0.358 58.556 58.200 -0.003 0.000 0.919 100 S CB 0.008 63.210 63.200 0.003 0.000 0.780 100 S HN 1.407 nan 8.310 nan 0.000 0.507 101 G N 1.244 110.041 108.800 -0.004 0.000 2.436 101 G HA2 0.229 4.190 3.960 0.002 0.000 0.205 101 G HA3 0.229 4.190 3.960 0.002 0.000 0.205 101 G C -0.457 174.440 174.900 -0.005 0.000 1.188 101 G CA -0.424 44.675 45.100 -0.001 0.000 1.267 101 G HN 0.644 nan 8.290 nan 0.000 0.536 102 K N 0.380 120.784 120.400 0.007 0.000 2.172 102 K HA 0.686 5.007 4.320 0.002 0.000 0.276 102 K C -0.718 175.887 176.600 0.008 0.000 1.013 102 K CA 0.322 56.609 56.287 0.000 0.000 0.913 102 K CB 1.355 33.867 32.500 0.020 0.000 1.055 102 K HN 0.862 nan 8.250 nan 0.000 0.461 103 D N 1.500 121.886 120.400 -0.022 0.000 2.593 103 D HA 0.297 4.938 4.640 0.002 0.000 0.251 103 D C -1.078 175.173 176.300 -0.083 0.000 1.140 103 D CA -0.168 53.822 54.000 -0.017 0.000 0.855 103 D CB 1.009 41.803 40.800 -0.009 0.000 1.267 103 D HN 0.538 nan 8.370 nan 0.000 0.532 104 E N 2.614 122.769 120.200 -0.075 0.000 2.199 104 E HA 0.406 4.757 4.350 0.002 0.000 0.265 104 E C -0.638 175.854 176.600 -0.181 0.000 0.882 104 E CA -0.823 55.451 56.400 -0.209 0.000 0.759 104 E CB 2.230 31.700 29.700 -0.383 0.000 1.148 104 E HN 0.161 nan 8.360 nan 0.000 0.412 105 K N 2.943 123.192 120.400 -0.252 0.000 2.413 105 K HA 0.423 4.744 4.320 0.002 0.000 0.257 105 K C -0.424 176.108 176.600 -0.114 0.000 0.946 105 K CA -0.587 55.590 56.287 -0.183 0.000 0.823 105 K CB 1.746 34.014 32.500 -0.386 0.000 1.109 105 K HN 0.383 nan 8.250 nan 0.000 0.427 106 I N 4.135 124.699 120.570 -0.010 0.000 2.618 106 I HA 0.013 4.184 4.170 0.002 0.000 0.284 106 I C 0.181 176.348 176.117 0.084 0.000 1.146 106 I CA -0.198 61.132 61.300 0.050 0.000 1.425 106 I CB 0.333 38.395 38.000 0.103 0.000 1.383 106 I HN 0.304 nan 8.210 nan 0.000 0.562 107 I N 5.808 126.457 120.570 0.131 0.000 2.353 107 I HA 0.571 4.743 4.170 0.002 0.000 0.293 107 I C 0.393 176.571 176.117 0.102 0.000 0.992 107 I CA -0.214 61.181 61.300 0.158 0.000 1.268 107 I CB 1.000 39.150 38.000 0.249 0.000 1.387 107 I HN 0.623 nan 8.210 nan 0.000 0.478 108 A N 6.186 129.038 122.820 0.052 0.000 2.539 108 A HA 0.848 5.169 4.320 0.002 0.000 0.296 108 A C -0.782 176.753 177.584 -0.082 0.000 1.073 108 A CA -0.549 51.488 52.037 -0.000 0.000 0.700 108 A CB 1.949 20.945 19.000 -0.006 0.000 1.296 108 A HN 0.509 nan 8.150 nan 0.000 0.405 109 V N -1.695 118.139 119.914 -0.133 0.000 2.919 109 V HA 0.774 4.896 4.120 0.002 0.000 0.316 109 V C -2.960 172.977 176.094 -0.261 0.000 1.077 109 V CA -2.870 59.241 62.300 -0.316 0.000 0.977 109 V CB 1.295 32.926 31.823 -0.320 0.000 1.039 109 V HN 0.633 nan 8.190 nan 0.000 0.441 110 P HA 0.178 nan 4.420 nan 0.000 0.266 110 P C -0.039 177.199 177.300 -0.104 0.000 1.195 110 P CA 0.437 63.424 63.100 -0.188 0.000 0.768 110 P CB 0.395 32.004 31.700 -0.152 0.000 0.838 111 S N 4.675 120.315 115.700 -0.100 0.000 2.579 111 S HA 0.101 4.573 4.470 0.002 0.000 0.275 111 S C -1.177 173.381 174.600 -0.070 0.000 1.345 111 S CA -0.594 57.585 58.200 -0.035 0.000 1.031 111 S CB -0.116 63.126 63.200 0.071 0.000 0.892 111 S HN 0.466 nan 8.310 nan 0.000 0.529 112 P HA -0.058 nan 4.420 nan 0.000 0.241 112 P C 0.768 178.106 177.300 0.063 0.000 1.191 112 P CA 0.728 63.857 63.100 0.049 0.000 0.771 112 P CB -0.184 31.556 31.700 0.068 0.000 0.929 113 H N -1.013 118.068 119.070 0.019 0.000 2.551 113 H HA 0.188 4.746 4.556 0.002 0.000 0.266 113 H C 1.381 176.718 175.328 0.014 0.000 0.977 113 H CA 0.156 56.212 56.048 0.014 0.000 1.163 113 H CB -0.733 29.035 29.762 0.010 0.000 1.381 113 H HN 0.171 nan 8.280 nan 0.000 0.581 114 L N 0.199 121.195 121.223 -0.380 0.000 2.463 114 L HA 0.172 4.513 4.340 0.002 0.000 0.219 114 L C 0.619 177.438 176.870 -0.084 0.000 1.088 114 L CA 0.639 55.330 54.840 -0.247 0.000 0.849 114 L CB 0.602 42.484 42.059 -0.294 0.000 1.012 114 L HN 0.267 nan 8.230 nan 0.000 0.468 115 T N -1.530 112.998 114.554 -0.043 0.000 2.927 115 T HA 0.249 4.600 4.350 0.002 0.000 0.350 115 T C -0.364 174.345 174.700 0.016 0.000 1.746 115 T CA -0.610 61.493 62.100 0.005 0.000 1.081 115 T CB 1.217 70.120 68.868 0.057 0.000 1.551 115 T HN 0.046 nan 8.240 nan 0.000 0.489 116 R N 0.952 121.446 120.500 -0.010 0.000 2.362 116 R HA 0.301 4.643 4.340 0.002 0.000 0.227 116 R C 2.269 178.521 176.300 -0.080 0.000 0.905 116 R CA -0.171 55.915 56.100 -0.023 0.000 1.067 116 R CB 0.107 30.393 30.300 -0.023 0.000 1.078 116 R HN 0.466 nan 8.270 nan 0.000 0.516 117 R N 0.211 120.619 120.500 -0.154 0.000 2.152 117 R HA -0.122 4.220 4.340 0.002 0.000 0.232 117 R C 0.402 176.364 176.300 -0.563 0.000 1.117 117 R CA 1.474 57.332 56.100 -0.403 0.000 0.981 117 R CB 0.153 30.086 30.300 -0.612 0.000 0.870 117 R HN 0.245 nan 8.270 nan 0.000 0.451 118 Y N 0.081 120.351 120.300 -0.050 0.000 2.584 118 Y HA 0.130 4.681 4.550 0.002 0.000 0.254 118 Y C 1.433 177.275 175.900 -0.097 0.000 1.177 118 Y CA -0.207 57.853 58.100 -0.067 0.000 1.216 118 Y CB 0.361 38.780 38.460 -0.067 0.000 1.172 118 Y HN 0.250 nan 8.280 nan 0.000 0.529 119 E N 0.727 120.926 120.200 -0.003 0.000 2.204 119 E HA -0.174 4.177 4.350 0.002 0.000 0.195 119 E C 1.980 178.546 176.600 -0.056 0.000 0.990 119 E CA 1.439 57.826 56.400 -0.020 0.000 0.821 119 E CB -0.155 29.549 29.700 0.008 0.000 0.750 119 E HN 0.371 nan 8.360 nan 0.000 0.477 120 K N 1.520 121.905 120.400 -0.025 0.000 2.459 120 K HA 0.140 4.461 4.320 0.002 0.000 0.193 120 K C 0.950 177.548 176.600 -0.003 0.000 1.030 120 K CA 0.618 56.924 56.287 0.032 0.000 1.026 120 K CB -0.280 32.240 32.500 0.033 0.000 0.809 120 K HN 0.125 nan 8.250 nan 0.000 0.504 121 I N 2.167 122.675 120.570 -0.105 0.000 2.322 121 I HA 0.208 4.380 4.170 0.002 0.000 0.292 121 I C 0.233 176.216 176.117 -0.224 0.000 1.060 121 I CA -0.175 61.083 61.300 -0.069 0.000 1.309 121 I CB 0.452 38.471 38.000 0.032 0.000 1.415 121 I HN 0.314 nan 8.210 nan 0.000 0.492 122 H N 2.859 121.945 119.070 0.027 0.000 3.017 122 H HA 0.227 4.784 4.556 0.003 0.000 0.255 122 H C -0.251 175.099 175.328 0.036 0.000 0.990 122 H CA 0.060 56.127 56.048 0.033 0.000 1.205 122 H CB 1.684 31.461 29.762 0.024 0.000 1.460 122 H HN 0.547 nan 8.280 nan 0.000 0.478 123 D N -0.717 119.748 120.400 0.108 0.000 2.581 123 D HA 0.068 4.709 4.640 0.002 0.000 0.232 123 D C 0.972 177.257 176.300 -0.025 0.000 1.143 123 D CA -0.764 53.271 54.000 0.059 0.000 0.881 123 D CB 1.403 42.190 40.800 -0.022 0.000 1.500 123 D HN 0.012 nan 8.370 nan 0.000 0.458 124 Y N 0.499 120.770 120.300 -0.048 0.000 2.256 124 Y HA -0.138 4.413 4.550 0.002 0.000 0.288 124 Y C 1.878 177.645 175.900 -0.222 0.000 1.155 124 Y CA 1.849 59.847 58.100 -0.169 0.000 1.203 124 Y CB -1.387 36.907 38.460 -0.277 0.000 0.980 124 Y HN 0.335 nan 8.280 nan 0.000 0.530 125 T N -3.043 110.886 114.554 -1.042 0.000 3.007 125 T HA -0.139 4.213 4.350 0.002 0.000 0.270 125 T C 1.120 175.632 174.700 -0.313 0.000 1.107 125 T CA 1.129 62.805 62.100 -0.706 0.000 1.118 125 T CB -0.486 67.991 68.868 -0.652 0.000 0.889 125 T HN 0.411 nan 8.240 nan 0.000 0.506 126 D N 0.638 120.913 120.400 -0.208 0.000 2.348 126 D HA 0.092 4.733 4.640 0.002 0.000 0.216 126 D C 0.778 177.036 176.300 -0.069 0.000 0.970 126 D CA 0.493 54.435 54.000 -0.096 0.000 0.889 126 D CB -0.071 40.709 40.800 -0.033 0.000 0.912 126 D HN 0.384 nan 8.370 nan 0.000 0.524 127 M N 1.057 120.605 119.600 -0.086 0.000 2.247 127 M HA 0.257 4.738 4.480 0.002 0.000 0.326 127 M C -2.134 174.136 176.300 -0.051 0.000 1.134 127 M CA -2.157 53.120 55.300 -0.039 0.000 1.136 127 M CB -0.003 32.580 32.600 -0.029 0.000 1.454 127 M HN -0.300 nan 8.290 nan 0.000 0.467 128 P HA 0.067 nan 4.420 nan 0.000 0.269 128 P C 0.386 177.676 177.300 -0.017 0.000 1.209 128 P CA 0.073 63.163 63.100 -0.016 0.000 0.776 128 P CB 0.534 32.236 31.700 0.003 0.000 0.876 129 E N 2.105 122.295 120.200 -0.016 0.000 2.085 129 E HA -0.189 4.162 4.350 0.002 0.000 0.194 129 E C 1.527 178.147 176.600 0.032 0.000 0.994 129 E CA 1.205 57.604 56.400 -0.003 0.000 0.801 129 E CB -0.807 28.895 29.700 0.003 0.000 0.743 129 E HN 0.352 nan 8.360 nan 0.000 0.453 130 I N 0.309 120.897 120.570 0.030 0.000 2.286 130 I HA -0.227 3.944 4.170 0.002 0.000 0.248 130 I C 1.887 178.042 176.117 0.064 0.000 1.115 130 I CA 1.660 62.986 61.300 0.043 0.000 1.392 130 I CB -0.760 37.255 38.000 0.026 0.000 1.065 130 I HN 0.110 nan 8.210 nan 0.000 0.418 131 T N 0.781 115.370 114.554 0.059 0.000 2.821 131 T HA -0.115 4.237 4.350 0.002 0.000 0.267 131 T C 1.998 176.775 174.700 0.129 0.000 1.046 131 T CA 1.579 63.728 62.100 0.081 0.000 1.139 131 T CB -0.330 68.578 68.868 0.066 0.000 0.871 131 T HN 0.300 nan 8.240 nan 0.000 0.454 132 L N 0.380 121.665 121.223 0.104 0.000 2.093 132 L HA -0.055 4.286 4.340 0.002 0.000 0.208 132 L C 2.663 179.756 176.870 0.371 0.000 1.085 132 L CA 1.292 56.236 54.840 0.172 0.000 0.755 132 L CB -0.449 41.561 42.059 -0.082 0.000 0.904 132 L HN 0.204 nan 8.230 nan 0.000 0.435 133 K N -0.182 120.367 120.400 0.247 0.000 2.057 133 K HA -0.191 4.131 4.320 0.002 0.000 0.206 133 K C 2.157 178.905 176.600 0.248 0.000 1.050 133 K CA 1.264 57.700 56.287 0.248 0.000 0.935 133 K CB -0.138 32.456 32.500 0.157 0.000 0.715 133 K HN 0.373 nan 8.250 nan 0.000 0.439 134 Q N 0.644 120.558 119.800 0.190 0.000 2.096 134 Q HA -0.147 4.195 4.340 0.002 0.000 0.204 134 Q C 2.168 178.313 176.000 0.241 0.000 0.982 134 Q CA 1.362 57.269 55.803 0.173 0.000 0.850 134 Q CB -0.173 28.627 28.738 0.103 0.000 0.901 134 Q HN 0.322 nan 8.270 nan 0.000 0.422 135 I N 0.435 121.176 120.570 0.286 0.000 2.142 135 I HA -0.293 3.878 4.170 0.002 0.000 0.240 135 I C 2.433 178.798 176.117 0.413 0.000 1.078 135 I CA 1.068 62.588 61.300 0.366 0.000 1.343 135 I CB -0.414 37.873 38.000 0.478 0.000 1.046 135 I HN 0.170 nan 8.210 nan 0.000 0.405 136 A N -0.183 122.861 122.820 0.373 0.000 1.902 136 A HA -0.294 4.027 4.320 0.002 0.000 0.217 136 A C 2.356 180.064 177.584 0.206 0.000 1.181 136 A CA 1.810 53.980 52.037 0.222 0.000 0.623 136 A CB -1.102 18.021 19.000 0.205 0.000 0.818 136 A HN 0.529 nan 8.150 nan 0.000 0.443 137 H N -1.781 117.393 119.070 0.173 0.000 2.319 137 H HA -0.184 4.374 4.556 0.002 0.000 0.299 137 H C 1.983 177.394 175.328 0.139 0.000 1.092 137 H CA 2.159 58.319 56.048 0.187 0.000 1.302 137 H CB -0.384 29.483 29.762 0.176 0.000 1.373 137 H HN 0.480 nan 8.280 nan 0.000 0.497 138 F N 0.773 120.720 119.950 -0.004 0.000 2.065 138 F HA -0.256 4.272 4.527 0.002 0.000 0.298 138 F C 2.076 177.594 175.800 -0.469 0.000 1.112 138 F CA 1.743 59.546 58.000 -0.328 0.000 1.212 138 F CB -0.800 37.834 39.000 -0.610 0.000 0.975 138 F HN 0.041 nan 8.300 nan 0.000 0.476 139 F N 0.471 120.331 119.950 -0.149 0.000 2.407 139 F HA -0.037 4.491 4.527 0.002 0.000 0.299 139 F C 2.447 178.156 175.800 -0.152 0.000 1.097 139 F CA 1.288 59.155 58.000 -0.222 0.000 1.422 139 F CB -0.792 38.146 39.000 -0.103 0.000 1.067 139 F HN 0.126 nan 8.300 nan 0.000 0.539 140 E N -0.963 119.165 120.200 -0.121 0.000 2.152 140 E HA -0.159 4.192 4.350 0.002 0.000 0.192 140 E C 1.564 177.826 176.600 -0.565 0.000 0.983 140 E CA 1.083 57.269 56.400 -0.357 0.000 0.818 140 E CB 0.054 29.450 29.700 -0.508 0.000 0.758 140 E HN 0.438 nan 8.360 nan 0.000 0.467 141 H N -1.772 117.138 119.070 -0.265 0.000 3.058 141 H HA -0.002 4.555 4.556 0.002 0.000 0.258 141 H C 1.512 176.682 175.328 -0.263 0.000 1.015 141 H CA 0.533 56.410 56.048 -0.286 0.000 1.210 141 H CB -0.024 29.491 29.762 -0.411 0.000 1.481 141 H HN 0.364 nan 8.280 nan 0.000 0.492 142 Y N 1.859 121.826 120.300 -0.556 0.000 2.384 142 Y HA -0.041 4.510 4.550 0.002 0.000 0.289 142 Y C 1.219 176.906 175.900 -0.355 0.000 1.152 142 Y CA 0.816 58.527 58.100 -0.648 0.000 1.258 142 Y CB -0.086 37.558 38.460 -1.359 0.000 0.979 142 Y HN -0.143 nan 8.280 nan 0.000 0.549 143 K N 0.412 120.473 120.400 -0.565 0.000 2.437 143 K HA 0.026 4.348 4.320 0.002 0.000 0.205 143 K C 0.395 176.860 176.600 -0.225 0.000 1.026 143 K CA 0.147 56.152 56.287 -0.471 0.000 1.153 143 K CB 0.224 32.401 32.500 -0.538 0.000 0.863 143 K HN 0.251 nan 8.250 nan 0.000 0.502 144 D N 1.128 121.439 120.400 -0.150 0.000 2.218 144 D HA -0.109 4.532 4.640 0.002 0.000 0.204 144 D C 1.267 177.535 176.300 -0.054 0.000 0.976 144 D CA 1.036 54.993 54.000 -0.072 0.000 0.853 144 D CB 0.223 41.020 40.800 -0.006 0.000 0.939 144 D HN 0.211 nan 8.370 nan 0.000 0.481 145 L N 0.573 121.767 121.223 -0.050 0.000 2.592 145 L HA 0.088 4.429 4.340 0.002 0.000 0.227 145 L C 0.357 177.214 176.870 -0.022 0.000 1.127 145 L CA 0.165 54.993 54.840 -0.020 0.000 0.884 145 L CB 0.074 42.143 42.059 0.017 0.000 1.065 145 L HN -0.182 nan 8.230 nan 0.000 0.457 146 E N 1.236 121.405 120.200 -0.050 0.000 2.259 146 E HA 0.297 4.649 4.350 0.002 0.000 0.281 146 E C -2.199 174.372 176.600 -0.049 0.000 1.027 146 E CA -2.106 54.265 56.400 -0.049 0.000 0.838 146 E CB 0.861 30.514 29.700 -0.079 0.000 1.066 146 E HN -0.058 nan 8.360 nan 0.000 0.401 147 P HA 0.105 nan 4.420 nan 0.000 0.275 147 P C 0.697 177.974 177.300 -0.038 0.000 1.228 147 P CA 0.267 63.346 63.100 -0.035 0.000 0.786 147 P CB 0.649 32.331 31.700 -0.029 0.000 0.927 148 G N 1.369 110.147 108.800 -0.036 0.000 2.186 148 G HA2 -0.274 3.687 3.960 0.002 0.000 0.266 148 G HA3 -0.274 3.687 3.960 0.002 0.000 0.266 148 G C 0.130 175.003 174.900 -0.045 0.000 0.982 148 G CA 0.089 45.168 45.100 -0.036 0.000 0.670 148 G HN 0.508 nan 8.290 nan 0.000 0.533 149 K N -0.011 120.355 120.400 -0.057 0.000 2.250 149 K HA 0.442 4.763 4.320 0.002 0.000 0.280 149 K C 0.427 176.980 176.600 -0.080 0.000 1.098 149 K CA 0.581 56.822 56.287 -0.075 0.000 0.916 149 K CB -0.109 32.329 32.500 -0.104 0.000 1.209 149 K HN 0.583 nan 8.250 nan 0.000 0.461 150 W N 2.074 123.331 121.300 -0.071 0.000 2.647 150 W HA 0.630 5.291 4.660 0.002 0.000 0.353 150 W C -0.758 175.707 176.519 -0.090 0.000 1.080 150 W CA -0.921 56.377 57.345 -0.078 0.000 1.208 150 W CB 0.910 30.335 29.460 -0.059 0.000 1.396 150 W HN 0.209 nan 8.180 nan 0.000 0.573 151 V N 1.592 121.437 119.914 -0.116 0.000 2.777 151 V HA 0.760 4.882 4.120 0.002 0.000 0.306 151 V C -0.128 175.884 176.094 -0.136 0.000 1.112 151 V CA -1.344 60.885 62.300 -0.118 0.000 0.917 151 V CB 0.832 32.581 31.823 -0.123 0.000 1.018 151 V HN 1.186 nan 8.190 nan 0.000 0.426 152 K N 4.278 124.612 120.400 -0.109 0.000 2.323 152 K HA 0.815 5.136 4.320 0.002 0.000 0.259 152 K C -0.826 175.703 176.600 -0.119 0.000 0.947 152 K CA -0.641 55.584 56.287 -0.103 0.000 0.819 152 K CB 1.512 33.968 32.500 -0.074 0.000 1.109 152 K HN 0.565 nan 8.250 nan 0.000 0.429 153 I N 3.192 123.685 120.570 -0.128 0.000 2.416 153 I HA 0.319 4.490 4.170 0.002 0.000 0.288 153 I C 1.181 177.200 176.117 -0.162 0.000 1.051 153 I CA -0.549 60.649 61.300 -0.171 0.000 1.375 153 I CB 0.582 38.476 38.000 -0.175 0.000 1.407 153 I HN 0.831 nan 8.210 nan 0.000 0.516 154 G N 5.466 114.144 108.800 -0.203 0.000 2.525 154 G HA2 0.204 4.165 3.960 0.002 0.000 0.287 154 G HA3 0.204 4.165 3.960 0.002 0.000 0.287 154 G C -0.387 174.380 174.900 -0.221 0.000 1.350 154 G CA -0.544 44.449 45.100 -0.179 0.000 1.039 154 G HN 0.565 nan 8.290 nan 0.000 0.513 155 D N 0.211 120.520 120.400 -0.153 0.000 2.371 155 D HA 0.044 4.686 4.640 0.002 0.000 0.256 155 D C -0.099 176.102 176.300 -0.165 0.000 1.193 155 D CA 0.345 54.290 54.000 -0.091 0.000 0.881 155 D CB 0.593 41.364 40.800 -0.048 0.000 1.143 155 D HN 0.226 nan 8.370 nan 0.000 0.473 156 W N 1.555 122.692 121.300 -0.272 0.000 2.409 156 W HA 0.131 4.792 4.660 0.002 0.000 0.338 156 W C 1.469 177.684 176.519 -0.507 0.000 1.273 156 W CA -0.075 56.970 57.345 -0.501 0.000 1.299 156 W CB 0.366 29.287 29.460 -0.898 0.000 1.192 156 W HN 0.289 nan 8.180 nan 0.000 0.565 157 G N 3.202 111.848 108.800 -0.256 0.000 2.415 157 G HA2 0.294 4.255 3.960 0.002 0.000 0.269 157 G HA3 0.294 4.255 3.960 0.002 0.000 0.269 157 G C -0.371 174.560 174.900 0.051 0.000 1.209 157 G CA -0.790 44.156 45.100 -0.256 0.000 0.835 157 G HN 0.540 nan 8.290 nan 0.000 0.534 158 D N -0.163 120.380 120.400 0.238 0.000 2.414 158 D HA 0.035 4.676 4.640 0.002 0.000 0.251 158 D C 1.552 178.043 176.300 0.318 0.000 1.252 158 D CA -0.186 54.047 54.000 0.387 0.000 0.999 158 D CB 0.479 41.462 40.800 0.305 0.000 1.093 158 D HN 0.576 nan 8.370 nan 0.000 0.515 159 E N -0.404 119.955 120.200 0.264 0.000 2.118 159 E HA -0.275 4.076 4.350 0.002 0.000 0.195 159 E C 0.889 177.597 176.600 0.180 0.000 0.992 159 E CA 1.325 57.848 56.400 0.206 0.000 0.804 159 E CB -0.305 29.496 29.700 0.170 0.000 0.741 159 E HN 0.388 nan 8.360 nan 0.000 0.458 160 D N 0.222 120.727 120.400 0.174 0.000 2.117 160 D HA -0.165 4.477 4.640 0.002 0.000 0.198 160 D C 1.752 178.151 176.300 0.166 0.000 0.982 160 D CA 1.058 55.146 54.000 0.146 0.000 0.828 160 D CB -0.426 40.451 40.800 0.130 0.000 0.967 160 D HN 0.288 nan 8.370 nan 0.000 0.464 161 Y N 1.793 122.153 120.300 0.099 0.000 2.181 161 Y HA -0.209 4.343 4.550 0.002 0.000 0.288 161 Y C 2.300 178.271 175.900 0.119 0.000 1.146 161 Y CA 1.797 59.954 58.100 0.094 0.000 1.164 161 Y CB -0.280 38.220 38.460 0.066 0.000 0.982 161 Y HN -0.054 nan 8.280 nan 0.000 0.515 162 A N 0.546 123.483 122.820 0.195 0.000 1.877 162 A HA -0.204 4.118 4.320 0.002 0.000 0.216 162 A C 2.314 179.969 177.584 0.119 0.000 1.186 162 A CA 1.888 54.013 52.037 0.146 0.000 0.620 162 A CB -0.652 18.453 19.000 0.176 0.000 0.822 162 A HN 0.530 nan 8.150 nan 0.000 0.443 163 R N -0.635 119.923 120.500 0.097 0.000 2.096 163 R HA -0.119 4.222 4.340 0.002 0.000 0.235 163 R C 2.393 178.714 176.300 0.034 0.000 1.127 163 R CA 1.599 57.741 56.100 0.069 0.000 0.968 163 R CB -0.239 30.102 30.300 0.067 0.000 0.861 163 R HN 0.627 nan 8.270 nan 0.000 0.440 164 K N 0.272 120.674 120.400 0.003 0.000 2.025 164 K HA -0.165 4.157 4.320 0.002 0.000 0.207 164 K C 1.926 178.492 176.600 -0.056 0.000 1.049 164 K CA 1.241 57.507 56.287 -0.035 0.000 0.933 164 K CB -0.221 32.246 32.500 -0.055 0.000 0.714 164 K HN 0.010 nan 8.250 nan 0.000 0.438 165 F N 2.032 121.813 119.950 -0.282 0.000 2.115 165 F HA -0.253 4.276 4.527 0.002 0.000 0.300 165 F C 1.794 177.525 175.800 -0.115 0.000 1.092 165 F CA 1.675 59.526 58.000 -0.249 0.000 1.245 165 F CB -0.143 38.652 39.000 -0.342 0.000 0.995 165 F HN 0.016 nan 8.300 nan 0.000 0.481 166 I N -0.969 119.601 120.570 0.000 0.000 2.202 166 I HA -0.289 3.883 4.170 0.002 0.000 0.242 166 I C 2.266 178.324 176.117 -0.099 0.000 1.091 166 I CA 1.167 62.432 61.300 -0.058 0.000 1.368 166 I CB -0.647 37.377 38.000 0.041 0.000 1.058 166 I HN -0.035 nan 8.210 nan 0.000 0.410 167 V N 0.800 120.676 119.914 -0.063 0.000 2.343 167 V HA -0.286 3.836 4.120 0.002 0.000 0.247 167 V C 2.333 178.371 176.094 -0.093 0.000 1.051 167 V CA 1.914 64.179 62.300 -0.059 0.000 1.036 167 V CB -0.710 31.093 31.823 -0.032 0.000 0.654 167 V HN 0.441 nan 8.190 nan 0.000 0.451 168 E N 0.262 120.382 120.200 -0.134 0.000 2.118 168 E HA -0.226 4.125 4.350 0.002 0.000 0.195 168 E C 2.267 178.751 176.600 -0.195 0.000 0.992 168 E CA 1.427 57.732 56.400 -0.158 0.000 0.804 168 E CB -0.321 29.271 29.700 -0.181 0.000 0.741 168 E HN 0.629 nan 8.360 nan 0.000 0.458 169 A N 0.692 123.344 122.820 -0.280 0.000 1.970 169 A HA -0.077 4.245 4.320 0.002 0.000 0.216 169 A C 2.099 179.607 177.584 -0.125 0.000 1.170 169 A CA 0.634 52.523 52.037 -0.247 0.000 0.645 169 A CB -0.320 18.469 19.000 -0.351 0.000 0.816 169 A HN 0.117 nan 8.150 nan 0.000 0.447 170 I N -0.271 120.243 120.570 -0.094 0.000 2.252 170 I HA -0.193 3.979 4.170 0.002 0.000 0.245 170 I C 2.382 178.477 176.117 -0.037 0.000 1.102 170 I CA 1.157 62.432 61.300 -0.042 0.000 1.385 170 I CB -0.208 37.775 38.000 -0.027 0.000 1.064 170 I HN 0.273 nan 8.210 nan 0.000 0.414 171 E N 0.499 120.669 120.200 -0.050 0.000 2.072 171 E HA -0.207 4.145 4.350 0.002 0.000 0.190 171 E C 2.158 178.734 176.600 -0.040 0.000 0.982 171 E CA 0.815 57.191 56.400 -0.040 0.000 0.803 171 E CB -0.402 29.273 29.700 -0.041 0.000 0.755 171 E HN 0.395 nan 8.360 nan 0.000 0.453 172 R N 0.713 121.178 120.500 -0.057 0.000 2.127 172 R HA -0.116 4.226 4.340 0.002 0.000 0.238 172 R C 2.064 178.343 176.300 -0.035 0.000 1.134 172 R CA 1.361 57.430 56.100 -0.052 0.000 0.975 172 R CB -0.087 30.168 30.300 -0.076 0.000 0.865 172 R HN 0.134 nan 8.270 nan 0.000 0.447 173 A N 1.332 124.135 122.820 -0.029 0.000 1.970 173 A HA -0.072 4.250 4.320 0.002 0.000 0.216 173 A C 0.818 178.402 177.584 -0.000 0.000 1.170 173 A CA 0.909 52.943 52.037 -0.005 0.000 0.645 173 A CB -0.142 18.869 19.000 0.019 0.000 0.816 173 A HN 0.471 nan 8.150 nan 0.000 0.447 174 K N 0.000 120.395 120.400 -0.009 0.000 2.780 174 K HA 0.000 4.321 4.320 0.002 0.000 0.191 174 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 174 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543