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 3jsy_1_A DATA FIRST_RESID 9 DATA SEQUENCE MAPWKIEEVK TLKGLIKSKP VVAIVDMMDV PAPQLQEIRD KIRDKVKLRM DATA SEQUENCE SRNTLIIRAL KEAAEELNNP KLAELANYVE RGAAILVTDM NPFKLYKLLE DATA SEQUENCE ENKSPAPVRG GQIAPCDIKV EKGSTGMPPG PFLGELKSVG IPAAIEKGKI DATA SEQUENCE AIKEDKVVVK KGEVVSPKLA AVLDRLGIKP IKVGLNILAV YEDGIIYTPD DATA SEQUENCE VLKVDEEKLL ADI 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.216 176.300 -0.140 0.000 1.140 9 M CA 0.000 55.216 55.300 -0.141 0.000 0.988 9 M CB 0.000 32.485 32.600 -0.192 0.000 1.302 10 A N 2.858 125.580 122.820 -0.164 0.000 2.448 10 A HA 0.440 4.759 4.320 -0.002 0.000 0.239 10 A C -1.934 175.564 177.584 -0.144 0.000 1.080 10 A CA -0.716 51.267 52.037 -0.090 0.000 0.779 10 A CB -0.402 18.627 19.000 0.050 0.000 1.026 10 A HN 0.633 nan 8.150 nan 0.000 0.499 11 P HA -0.179 nan 4.420 nan 0.000 0.217 11 P C 1.514 178.831 177.300 0.028 0.000 1.148 11 P CA 1.887 64.990 63.100 0.005 0.000 0.828 11 P CB -0.135 31.601 31.700 0.059 0.000 0.783 12 W N 0.717 122.017 121.300 -0.001 0.000 2.374 12 W HA -0.063 4.597 4.660 -0.001 0.000 0.288 12 W C 1.136 177.654 176.519 -0.000 0.000 1.218 12 W CA 0.885 58.229 57.345 -0.000 0.000 1.245 12 W CB -1.251 28.209 29.460 -0.000 0.000 1.126 12 W HN -0.020 nan 8.180 nan 0.000 0.545 13 K N 0.283 120.165 120.400 -0.863 0.000 2.062 13 K HA -0.136 4.183 4.320 -0.002 0.000 0.205 13 K C 2.083 178.479 176.600 -0.341 0.000 1.051 13 K CA 1.512 57.295 56.287 -0.839 0.000 0.941 13 K CB -0.186 31.754 32.500 -0.935 0.000 0.719 13 K HN 0.013 nan 8.250 nan 0.000 0.440 14 I N 1.922 122.351 120.570 -0.235 0.000 2.226 14 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 14 I C 2.133 178.210 176.117 -0.066 0.000 1.100 14 I CA 1.533 62.759 61.300 -0.123 0.000 1.374 14 I CB -0.971 36.977 38.000 -0.085 0.000 1.057 14 I HN 0.201 nan 8.210 nan 0.000 0.413 15 E N 0.517 120.700 120.200 -0.029 0.000 2.106 15 E HA -0.238 4.111 4.350 -0.002 0.000 0.192 15 E C 2.058 178.674 176.600 0.026 0.000 0.984 15 E CA 0.951 57.362 56.400 0.018 0.000 0.806 15 E CB -0.103 29.633 29.700 0.061 0.000 0.750 15 E HN 0.584 nan 8.360 nan 0.000 0.458 16 E N 0.608 120.825 120.200 0.029 0.000 2.106 16 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 16 E C 2.095 178.696 176.600 0.001 0.000 0.984 16 E CA 0.734 57.161 56.400 0.045 0.000 0.806 16 E CB 0.215 29.972 29.700 0.095 0.000 0.750 16 E HN -0.042 nan 8.360 nan 0.000 0.458 17 V N 1.419 121.307 119.914 -0.043 0.000 2.407 17 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 17 V C 2.433 178.512 176.094 -0.024 0.000 1.055 17 V CA 2.028 64.301 62.300 -0.044 0.000 1.049 17 V CB -0.491 31.289 31.823 -0.071 0.000 0.662 17 V HN 0.279 nan 8.190 nan 0.000 0.455 18 K N 0.390 120.779 120.400 -0.018 0.000 2.057 18 K HA -0.227 4.092 4.320 -0.002 0.000 0.207 18 K C 2.306 178.907 176.600 0.001 0.000 1.049 18 K CA 2.080 58.362 56.287 -0.008 0.000 0.931 18 K CB -0.310 32.188 32.500 -0.003 0.000 0.714 18 K HN 0.695 nan 8.250 nan 0.000 0.440 19 T N -0.543 114.017 114.554 0.010 0.000 2.821 19 T HA -0.097 4.252 4.350 -0.002 0.000 0.267 19 T C 2.015 176.723 174.700 0.013 0.000 1.046 19 T CA 1.057 63.166 62.100 0.016 0.000 1.139 19 T CB -0.366 68.519 68.868 0.027 0.000 0.871 19 T HN 0.172 nan 8.240 nan 0.000 0.454 20 L N 0.441 121.669 121.223 0.009 0.000 2.046 20 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 20 L C 3.052 179.922 176.870 0.001 0.000 1.077 20 L CA 1.539 56.383 54.840 0.006 0.000 0.747 20 L CB -0.497 41.563 42.059 0.002 0.000 0.896 20 L HN 0.256 nan 8.230 nan 0.000 0.432 21 K N 0.154 120.550 120.400 -0.005 0.000 2.057 21 K HA -0.102 4.217 4.320 -0.002 0.000 0.207 21 K C 2.180 178.779 176.600 -0.002 0.000 1.049 21 K CA 1.249 57.531 56.287 -0.009 0.000 0.931 21 K CB -0.501 31.991 32.500 -0.015 0.000 0.714 21 K HN 0.390 nan 8.250 nan 0.000 0.440 22 G N 1.920 110.722 108.800 0.002 0.000 2.440 22 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.218 22 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.218 22 G C 1.464 176.370 174.900 0.010 0.000 1.154 22 G CA 0.668 45.772 45.100 0.007 0.000 0.767 22 G HN 0.147 nan 8.290 nan 0.000 0.552 23 L N 0.686 121.916 121.223 0.011 0.000 2.027 23 L HA 0.090 4.429 4.340 -0.002 0.000 0.206 23 L C 2.743 179.624 176.870 0.017 0.000 1.074 23 L CA 1.349 56.198 54.840 0.015 0.000 0.745 23 L CB -0.426 41.642 42.059 0.016 0.000 0.898 23 L HN 0.269 nan 8.230 nan 0.000 0.433 24 I N -0.463 120.114 120.570 0.012 0.000 2.248 24 I HA -0.351 3.818 4.170 -0.002 0.000 0.248 24 I C 2.128 178.257 176.117 0.020 0.000 1.107 24 I CA 1.576 62.883 61.300 0.013 0.000 1.373 24 I CB -0.355 37.642 38.000 -0.006 0.000 1.055 24 I HN 0.249 nan 8.210 nan 0.000 0.418 25 K N 0.259 120.667 120.400 0.014 0.000 2.432 25 K HA -0.021 4.298 4.320 -0.002 0.000 0.196 25 K C 2.036 178.652 176.600 0.028 0.000 1.038 25 K CA 1.145 57.444 56.287 0.019 0.000 0.986 25 K CB -0.015 32.492 32.500 0.010 0.000 0.782 25 K HN 0.379 nan 8.250 nan 0.000 0.485 26 S N 0.010 115.726 115.700 0.027 0.000 2.470 26 S HA 0.081 4.550 4.470 -0.002 0.000 0.225 26 S C 0.634 175.252 174.600 0.031 0.000 1.006 26 S CA 0.202 58.418 58.200 0.026 0.000 0.934 26 S CB 0.223 63.436 63.200 0.021 0.000 0.778 26 S HN -0.071 nan 8.310 nan 0.000 0.517 27 K N 1.004 121.428 120.400 0.040 0.000 2.443 27 K HA 0.437 4.756 4.320 -0.002 0.000 0.251 27 K C -2.410 174.229 176.600 0.065 0.000 0.972 27 K CA -2.143 54.170 56.287 0.044 0.000 0.833 27 K CB 1.451 33.973 32.500 0.037 0.000 1.317 27 K HN -0.135 nan 8.250 nan 0.000 0.441 28 P HA 0.006 nan 4.420 nan 0.000 0.224 28 P C 0.247 177.593 177.300 0.078 0.000 1.157 28 P CA 0.443 63.583 63.100 0.068 0.000 0.799 28 P CB 0.461 32.181 31.700 0.034 0.000 0.809 29 V N 1.440 121.391 119.914 0.062 0.000 2.384 29 V HA 0.257 4.376 4.120 -0.002 0.000 0.287 29 V C -0.055 176.092 176.094 0.089 0.000 1.020 29 V CA -0.718 61.616 62.300 0.057 0.000 0.850 29 V CB 2.221 34.048 31.823 0.006 0.000 0.987 29 V HN -0.261 nan 8.190 nan 0.000 0.436 30 V N 4.221 124.225 119.914 0.151 0.000 2.444 30 V HA 0.870 4.989 4.120 -0.002 0.000 0.294 30 V C 0.235 176.390 176.094 0.102 0.000 1.022 30 V CA -0.411 61.964 62.300 0.126 0.000 0.850 30 V CB 1.592 33.502 31.823 0.146 0.000 0.992 30 V HN 0.977 nan 8.190 nan 0.000 0.426 31 A N 5.758 128.611 122.820 0.055 0.000 2.380 31 A HA 0.930 5.249 4.320 -0.002 0.000 0.315 31 A C -0.980 176.622 177.584 0.030 0.000 1.101 31 A CA -0.642 51.416 52.037 0.034 0.000 0.771 31 A CB 1.344 20.352 19.000 0.014 0.000 1.287 31 A HN 0.595 nan 8.150 nan 0.000 0.436 32 I N 2.649 123.234 120.570 0.025 0.000 2.339 32 I HA 0.446 4.615 4.170 -0.002 0.000 0.290 32 I C 0.168 176.302 176.117 0.028 0.000 0.994 32 I CA -0.395 60.926 61.300 0.035 0.000 1.191 32 I CB 0.673 38.708 38.000 0.059 0.000 1.343 32 I HN 0.531 nan 8.210 nan 0.000 0.458 33 V N 2.539 122.469 119.914 0.026 0.000 3.046 33 V HA 0.711 4.831 4.120 -0.002 0.000 0.316 33 V C -0.815 175.294 176.094 0.024 0.000 1.104 33 V CA -0.724 61.587 62.300 0.020 0.000 1.006 33 V CB 2.657 34.485 31.823 0.007 0.000 1.058 33 V HN 0.654 nan 8.190 nan 0.000 0.440 34 D N 2.634 123.046 120.400 0.020 0.000 2.425 34 D HA 0.551 5.190 4.640 -0.002 0.000 0.240 34 D C 0.139 176.447 176.300 0.013 0.000 1.080 34 D CA -0.600 53.413 54.000 0.021 0.000 0.836 34 D CB 1.805 42.621 40.800 0.027 0.000 1.125 34 D HN 0.712 nan 8.370 nan 0.000 0.525 35 M N 2.675 122.282 119.600 0.013 0.000 2.475 35 M HA 0.370 4.849 4.480 -0.002 0.000 0.283 35 M C 0.304 176.610 176.300 0.009 0.000 1.165 35 M CA -0.427 54.878 55.300 0.008 0.000 0.976 35 M CB -0.149 32.456 32.600 0.008 0.000 1.428 35 M HN 0.251 nan 8.290 nan 0.000 0.495 36 M N 2.151 121.758 119.600 0.011 0.000 2.248 36 M HA 0.106 4.585 4.480 -0.002 0.000 0.337 36 M C -0.384 175.921 176.300 0.008 0.000 1.121 36 M CA 1.115 56.422 55.300 0.011 0.000 1.155 36 M CB 0.350 32.959 32.600 0.014 0.000 1.514 36 M HN 0.460 nan 8.290 nan 0.000 0.452 37 D N 2.420 122.824 120.400 0.007 0.000 2.956 37 D HA -0.112 4.527 4.640 -0.002 0.000 0.240 37 D C -1.534 174.768 176.300 0.003 0.000 1.141 37 D CA 0.416 54.419 54.000 0.005 0.000 0.820 37 D CB -1.119 39.685 40.800 0.006 0.000 0.988 37 D HN 0.337 nan 8.370 nan 0.000 0.417 38 V N 1.596 121.512 119.914 0.002 0.000 2.498 38 V HA 0.282 4.401 4.120 -0.002 0.000 0.283 38 V C -1.902 174.192 176.094 -0.001 0.000 1.015 38 V CA -1.321 60.979 62.300 -0.000 0.000 0.867 38 V CB 2.045 33.867 31.823 -0.002 0.000 1.025 38 V HN 0.023 nan 8.190 nan 0.000 0.441 39 P HA 0.227 nan 4.420 nan 0.000 0.269 39 P C 1.045 178.344 177.300 -0.002 0.000 1.215 39 P CA 0.127 63.226 63.100 -0.001 0.000 0.780 39 P CB 0.923 32.622 31.700 -0.002 0.000 0.898 40 A N 4.763 127.582 122.820 -0.003 0.000 1.896 40 A HA -0.191 4.128 4.320 -0.002 0.000 0.220 40 A C -0.408 177.173 177.584 -0.004 0.000 1.206 40 A CA 2.103 54.138 52.037 -0.003 0.000 0.647 40 A CB -2.523 16.475 19.000 -0.003 0.000 0.828 40 A HN 0.512 nan 8.150 nan 0.000 0.455 41 P HA -0.150 nan 4.420 nan 0.000 0.215 41 P C 1.371 178.667 177.300 -0.006 0.000 1.157 41 P CA 1.593 64.689 63.100 -0.005 0.000 0.868 41 P CB -0.138 31.559 31.700 -0.006 0.000 0.788 42 Q N -0.817 118.980 119.800 -0.006 0.000 2.124 42 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 42 Q C 2.176 178.171 176.000 -0.007 0.000 0.977 42 Q CA 1.043 56.842 55.803 -0.007 0.000 0.850 42 Q CB -1.225 27.509 28.738 -0.007 0.000 0.901 42 Q HN 0.201 nan 8.270 nan 0.000 0.429 43 L N 0.444 121.664 121.223 -0.006 0.000 2.083 43 L HA -0.275 4.064 4.340 -0.002 0.000 0.209 43 L C 2.231 179.097 176.870 -0.006 0.000 1.083 43 L CA 1.655 56.492 54.840 -0.006 0.000 0.752 43 L CB -0.169 41.888 42.059 -0.004 0.000 0.899 43 L HN 0.323 nan 8.230 nan 0.000 0.433 44 Q N -0.594 119.202 119.800 -0.006 0.000 2.230 44 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 44 Q C 1.718 177.714 176.000 -0.007 0.000 0.963 44 Q CA 1.613 57.413 55.803 -0.005 0.000 0.866 44 Q CB -0.393 28.342 28.738 -0.005 0.000 0.931 44 Q HN 0.522 nan 8.270 nan 0.000 0.452 45 E N 0.615 120.810 120.200 -0.008 0.000 2.077 45 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 45 E C 1.995 178.588 176.600 -0.011 0.000 0.989 45 E CA 1.459 57.854 56.400 -0.009 0.000 0.800 45 E CB -0.165 29.529 29.700 -0.010 0.000 0.746 45 E HN 0.482 nan 8.360 nan 0.000 0.452 46 I N 0.698 121.261 120.570 -0.012 0.000 2.252 46 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 46 I C 2.740 178.850 176.117 -0.012 0.000 1.102 46 I CA 0.894 62.186 61.300 -0.014 0.000 1.385 46 I CB -0.265 37.726 38.000 -0.015 0.000 1.064 46 I HN 0.039 nan 8.210 nan 0.000 0.414 47 R N 1.177 121.672 120.500 -0.009 0.000 2.096 47 R HA -0.234 4.105 4.340 -0.002 0.000 0.240 47 R C 1.809 178.105 176.300 -0.007 0.000 1.139 47 R CA 2.269 58.365 56.100 -0.007 0.000 0.952 47 R CB -0.218 30.080 30.300 -0.005 0.000 0.854 47 R HN 0.279 nan 8.270 nan 0.000 0.436 48 D N -0.013 120.382 120.400 -0.007 0.000 2.218 48 D HA -0.129 4.510 4.640 -0.002 0.000 0.204 48 D C 1.447 177.742 176.300 -0.007 0.000 0.976 48 D CA 1.315 55.311 54.000 -0.006 0.000 0.853 48 D CB 0.076 40.872 40.800 -0.006 0.000 0.939 48 D HN 0.387 nan 8.370 nan 0.000 0.481 49 K N -0.152 120.242 120.400 -0.010 0.000 2.284 49 K HA 0.173 4.492 4.320 -0.002 0.000 0.198 49 K C 1.922 178.515 176.600 -0.012 0.000 1.048 49 K CA 0.376 56.656 56.287 -0.012 0.000 0.987 49 K CB 0.664 33.155 32.500 -0.015 0.000 0.800 49 K HN 0.267 nan 8.250 nan 0.000 0.486 50 I N -2.999 117.564 120.570 -0.011 0.000 4.227 50 I HA 0.156 4.325 4.170 -0.002 0.000 0.334 50 I C 1.952 178.065 176.117 -0.006 0.000 1.341 50 I CA -0.278 61.015 61.300 -0.011 0.000 1.123 50 I CB 0.173 38.165 38.000 -0.014 0.000 1.097 50 I HN -0.086 nan 8.210 nan 0.000 0.399 51 R N 2.775 123.272 120.500 -0.005 0.000 2.159 51 R HA -0.252 4.087 4.340 -0.002 0.000 0.249 51 R C 1.253 177.553 176.300 -0.001 0.000 1.136 51 R CA 2.919 59.017 56.100 -0.003 0.000 0.951 51 R CB -0.377 29.921 30.300 -0.003 0.000 0.876 51 R HN 0.695 nan 8.270 nan 0.000 0.440 52 D N -1.125 119.275 120.400 -0.001 0.000 2.340 52 D HA -0.019 4.620 4.640 -0.002 0.000 0.217 52 D C 0.644 176.944 176.300 0.001 0.000 1.081 52 D CA 0.356 54.356 54.000 0.000 0.000 0.842 52 D CB 0.202 41.002 40.800 -0.000 0.000 0.934 52 D HN 0.345 nan 8.370 nan 0.000 0.511 53 K N 0.015 120.415 120.400 -0.000 0.000 2.391 53 K HA 0.212 4.531 4.320 -0.002 0.000 0.197 53 K C 0.733 177.334 176.600 0.001 0.000 1.087 53 K CA 0.132 56.419 56.287 -0.000 0.000 1.012 53 K CB 1.833 34.332 32.500 -0.002 0.000 0.925 53 K HN 0.151 nan 8.250 nan 0.000 0.547 54 V N -1.607 118.307 119.914 0.001 0.000 3.181 54 V HA 0.541 4.660 4.120 -0.002 0.000 0.308 54 V C -1.821 174.276 176.094 0.005 0.000 1.214 54 V CA -1.207 61.094 62.300 0.003 0.000 1.053 54 V CB 2.237 34.060 31.823 0.000 0.000 1.069 54 V HN -0.065 nan 8.190 nan 0.000 0.441 55 K N 1.264 121.669 120.400 0.008 0.000 2.378 55 K HA 0.805 5.124 4.320 -0.002 0.000 0.252 55 K C -1.830 174.777 176.600 0.011 0.000 0.931 55 K CA -0.669 55.623 56.287 0.010 0.000 0.794 55 K CB 2.309 34.817 32.500 0.012 0.000 1.181 55 K HN 0.650 nan 8.250 nan 0.000 0.425 56 L N 2.110 123.340 121.223 0.011 0.000 2.408 56 L HA 0.553 4.892 4.340 -0.002 0.000 0.268 56 L C -1.553 175.325 176.870 0.015 0.000 0.986 56 L CA -0.432 54.415 54.840 0.012 0.000 0.820 56 L CB 1.829 43.893 42.059 0.009 0.000 1.303 56 L HN 0.532 nan 8.230 nan 0.000 0.411 57 R N 4.294 124.805 120.500 0.017 0.000 2.502 57 R HA 0.672 5.011 4.340 -0.002 0.000 0.300 57 R C -1.472 174.842 176.300 0.023 0.000 0.984 57 R CA -0.402 55.711 56.100 0.021 0.000 0.882 57 R CB 1.236 31.549 30.300 0.022 0.000 1.180 57 R HN 0.707 nan 8.270 nan 0.000 0.444 58 M N 2.059 121.674 119.600 0.026 0.000 2.277 58 M HA 0.482 4.961 4.480 -0.002 0.000 0.350 58 M C -0.171 176.152 176.300 0.038 0.000 1.180 58 M CA -0.192 55.125 55.300 0.029 0.000 1.103 58 M CB 1.871 34.487 32.600 0.026 0.000 1.577 58 M HN 0.685 nan 8.290 nan 0.000 0.459 59 S N 0.844 116.568 115.700 0.041 0.000 2.636 59 S HA 0.475 4.944 4.470 -0.002 0.000 0.266 59 S C -1.313 173.318 174.600 0.051 0.000 1.147 59 S CA -0.980 57.253 58.200 0.054 0.000 0.815 59 S CB 1.406 64.635 63.200 0.048 0.000 1.119 59 S HN 0.745 nan 8.310 nan 0.000 0.470 60 R N 1.612 122.150 120.500 0.063 0.000 2.623 60 R HA 0.195 4.534 4.340 -0.002 0.000 0.271 60 R C 0.803 177.120 176.300 0.028 0.000 1.043 60 R CA -0.318 55.813 56.100 0.053 0.000 1.083 60 R CB 0.091 30.433 30.300 0.069 0.000 0.974 60 R HN 0.517 nan 8.270 nan 0.000 0.436 61 N N 1.034 119.749 118.700 0.024 0.000 2.149 61 N HA -0.142 4.597 4.740 -0.002 0.000 0.188 61 N C 1.253 176.765 175.510 0.003 0.000 1.019 61 N CA 1.697 54.757 53.050 0.016 0.000 0.857 61 N CB -0.208 38.289 38.487 0.016 0.000 0.997 61 N HN 0.528 nan 8.380 nan 0.000 0.426 62 T N 1.198 115.750 114.554 -0.003 0.000 2.833 62 T HA 0.019 4.368 4.350 -0.002 0.000 0.269 62 T C 1.963 176.641 174.700 -0.037 0.000 1.054 62 T CA 0.613 62.700 62.100 -0.021 0.000 1.135 62 T CB -0.094 68.759 68.868 -0.025 0.000 0.869 62 T HN 0.174 nan 8.240 nan 0.000 0.466 63 L N 0.010 121.210 121.223 -0.038 0.000 2.131 63 L HA 0.097 4.436 4.340 -0.002 0.000 0.206 63 L C 2.370 179.221 176.870 -0.032 0.000 1.087 63 L CA 0.897 55.704 54.840 -0.054 0.000 0.767 63 L CB -0.527 41.497 42.059 -0.058 0.000 0.917 63 L HN 0.252 nan 8.230 nan 0.000 0.441 64 I N 0.111 120.674 120.570 -0.012 0.000 2.226 64 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 64 I C 2.460 178.571 176.117 -0.009 0.000 1.100 64 I CA 1.484 62.781 61.300 -0.004 0.000 1.374 64 I CB -0.152 37.854 38.000 0.010 0.000 1.057 64 I HN 0.158 nan 8.210 nan 0.000 0.413 65 I N 0.377 120.941 120.570 -0.011 0.000 2.163 65 I HA -0.325 3.844 4.170 -0.002 0.000 0.243 65 I C 2.806 178.907 176.117 -0.026 0.000 1.085 65 I CA 1.402 62.693 61.300 -0.015 0.000 1.347 65 I CB -0.381 37.609 38.000 -0.017 0.000 1.044 65 I HN 0.205 nan 8.210 nan 0.000 0.408 66 R N 1.067 121.546 120.500 -0.035 0.000 2.081 66 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 66 R C 2.379 178.655 176.300 -0.041 0.000 1.131 66 R CA 1.540 57.614 56.100 -0.043 0.000 0.960 66 R CB -0.237 30.028 30.300 -0.058 0.000 0.856 66 R HN 0.349 nan 8.270 nan 0.000 0.436 67 A N 1.022 123.820 122.820 -0.037 0.000 1.902 67 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 67 A C 2.176 179.739 177.584 -0.034 0.000 1.181 67 A CA 1.287 53.304 52.037 -0.033 0.000 0.623 67 A CB -0.563 18.423 19.000 -0.024 0.000 0.818 67 A HN 0.345 nan 8.150 nan 0.000 0.443 68 L N -0.756 120.448 121.223 -0.033 0.000 2.017 68 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 68 L C 2.637 179.475 176.870 -0.054 0.000 1.073 68 L CA 1.847 56.661 54.840 -0.044 0.000 0.745 68 L CB -0.440 41.601 42.059 -0.030 0.000 0.894 68 L HN 0.350 nan 8.230 nan 0.000 0.432 69 K N -0.078 120.296 120.400 -0.043 0.000 2.026 69 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 69 K C 2.027 178.601 176.600 -0.044 0.000 1.048 69 K CA 1.489 57.750 56.287 -0.043 0.000 0.929 69 K CB -0.117 32.361 32.500 -0.036 0.000 0.713 69 K HN 0.369 nan 8.250 nan 0.000 0.439 70 E N 0.505 120.681 120.200 -0.041 0.000 2.072 70 E HA -0.134 4.215 4.350 -0.002 0.000 0.190 70 E C 2.077 178.655 176.600 -0.038 0.000 0.982 70 E CA 0.854 57.231 56.400 -0.037 0.000 0.803 70 E CB -0.071 29.608 29.700 -0.036 0.000 0.755 70 E HN 0.307 nan 8.360 nan 0.000 0.453 71 A N 1.642 124.437 122.820 -0.043 0.000 1.933 71 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 71 A C 2.395 179.945 177.584 -0.056 0.000 1.175 71 A CA 1.631 53.642 52.037 -0.044 0.000 0.628 71 A CB -0.574 18.398 19.000 -0.046 0.000 0.814 71 A HN 0.286 nan 8.150 nan 0.000 0.444 72 A N -0.306 122.470 122.820 -0.074 0.000 1.877 72 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 72 A C 2.056 179.608 177.584 -0.054 0.000 1.186 72 A CA 1.849 53.834 52.037 -0.088 0.000 0.620 72 A CB -0.575 18.365 19.000 -0.100 0.000 0.822 72 A HN 0.672 nan 8.150 nan 0.000 0.443 73 E N -0.176 119.999 120.200 -0.042 0.000 2.077 73 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 73 E C 1.867 178.453 176.600 -0.023 0.000 0.989 73 E CA 1.419 57.801 56.400 -0.029 0.000 0.800 73 E CB -0.147 29.537 29.700 -0.027 0.000 0.746 73 E HN 0.743 nan 8.360 nan 0.000 0.452 74 E N -0.017 120.168 120.200 -0.024 0.000 2.204 74 E HA -0.124 4.225 4.350 -0.002 0.000 0.195 74 E C 1.752 178.344 176.600 -0.012 0.000 0.990 74 E CA 0.701 57.091 56.400 -0.017 0.000 0.821 74 E CB 0.098 29.788 29.700 -0.017 0.000 0.750 74 E HN 0.328 nan 8.360 nan 0.000 0.477 75 L N 0.456 121.670 121.223 -0.016 0.000 2.607 75 L HA 0.119 4.459 4.340 -0.002 0.000 0.228 75 L C -0.230 176.639 176.870 -0.000 0.000 1.123 75 L CA -0.291 54.545 54.840 -0.006 0.000 0.890 75 L CB -0.008 42.047 42.059 -0.007 0.000 1.103 75 L HN 0.049 nan 8.230 nan 0.000 0.468 76 N N 1.383 120.080 118.700 -0.006 0.000 2.727 76 N HA -0.234 4.505 4.740 -0.002 0.000 0.249 76 N C -0.178 175.335 175.510 0.004 0.000 1.048 76 N CA 0.648 53.698 53.050 -0.001 0.000 0.714 76 N CB -1.512 36.978 38.487 0.005 0.000 0.959 76 N HN 0.252 nan 8.380 nan 0.000 0.544 77 N N -0.394 118.300 118.700 -0.010 0.000 2.733 77 N HA 0.236 4.975 4.740 -0.002 0.000 0.271 77 N C -1.805 173.673 175.510 -0.052 0.000 1.720 77 N CA -1.534 51.511 53.050 -0.008 0.000 0.803 77 N CB 0.965 39.450 38.487 -0.003 0.000 1.208 77 N HN -0.017 nan 8.380 nan 0.000 0.498 78 P HA -0.174 nan 4.420 nan 0.000 0.217 78 P C 1.191 178.460 177.300 -0.052 0.000 1.148 78 P CA 0.975 64.052 63.100 -0.038 0.000 0.828 78 P CB 0.686 32.378 31.700 -0.014 0.000 0.783 79 K N -0.253 120.131 120.400 -0.026 0.000 2.152 79 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 79 K C 2.011 178.537 176.600 -0.123 0.000 1.048 79 K CA 0.617 56.907 56.287 0.004 0.000 0.933 79 K CB -1.251 31.340 32.500 0.151 0.000 0.721 79 K HN -0.020 nan 8.250 nan 0.000 0.447 80 L N 0.257 121.259 121.223 -0.369 0.000 2.081 80 L HA -0.131 4.208 4.340 -0.002 0.000 0.212 80 L C 1.924 178.659 176.870 -0.224 0.000 1.080 80 L CA 2.137 56.644 54.840 -0.554 0.000 0.754 80 L CB -0.903 40.812 42.059 -0.572 0.000 0.893 80 L HN 0.222 nan 8.230 nan 0.000 0.433 81 A N -1.185 121.557 122.820 -0.132 0.000 2.070 81 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 81 A C 2.103 179.676 177.584 -0.019 0.000 1.159 81 A CA 1.512 53.510 52.037 -0.065 0.000 0.656 81 A CB -0.572 18.397 19.000 -0.051 0.000 0.800 81 A HN 0.630 nan 8.150 nan 0.000 0.453 82 E N -0.103 120.100 120.200 0.005 0.000 2.204 82 E HA -0.154 4.195 4.350 -0.002 0.000 0.195 82 E C 1.693 178.393 176.600 0.166 0.000 0.990 82 E CA 0.806 57.250 56.400 0.073 0.000 0.821 82 E CB -0.309 29.458 29.700 0.112 0.000 0.750 82 E HN 0.669 nan 8.360 nan 0.000 0.477 83 L N 0.581 121.889 121.223 0.142 0.000 2.129 83 L HA -0.230 4.109 4.340 -0.002 0.000 0.212 83 L C 2.564 179.548 176.870 0.190 0.000 1.087 83 L CA 0.864 55.828 54.840 0.206 0.000 0.757 83 L CB -0.537 41.573 42.059 0.085 0.000 0.896 83 L HN 0.159 nan 8.230 nan 0.000 0.434 84 A N 0.238 123.108 122.820 0.082 0.000 1.978 84 A HA -0.224 4.095 4.320 -0.002 0.000 0.220 84 A C 1.918 179.512 177.584 0.016 0.000 1.170 84 A CA 1.855 53.915 52.037 0.038 0.000 0.636 84 A CB -0.528 18.473 19.000 0.001 0.000 0.810 84 A HN 0.481 nan 8.150 nan 0.000 0.448 85 N N -1.422 117.262 118.700 -0.026 0.000 2.520 85 N HA -0.095 4.644 4.740 -0.002 0.000 0.185 85 N C 0.566 175.906 175.510 -0.284 0.000 1.068 85 N CA 1.071 54.009 53.050 -0.187 0.000 0.911 85 N CB -0.343 37.957 38.487 -0.311 0.000 0.961 85 N HN 0.725 nan 8.380 nan 0.000 0.446 86 Y N -0.207 120.096 120.300 0.006 0.000 2.458 86 Y HA 0.232 4.781 4.550 -0.002 0.000 0.256 86 Y C 0.660 176.568 175.900 0.012 0.000 1.159 86 Y CA -0.357 57.750 58.100 0.012 0.000 1.261 86 Y CB 0.466 38.938 38.460 0.020 0.000 1.119 86 Y HN -0.273 nan 8.280 nan 0.000 0.524 87 V N 3.529 123.513 119.914 0.117 0.000 2.485 87 V HA 0.055 4.174 4.120 -0.002 0.000 0.287 87 V C -0.003 176.120 176.094 0.049 0.000 1.022 87 V CA 0.238 62.583 62.300 0.074 0.000 1.067 87 V CB -0.074 31.777 31.823 0.046 0.000 0.967 87 V HN 0.415 nan 8.190 nan 0.000 0.479 88 E N 5.152 125.382 120.200 0.051 0.000 2.401 88 E HA 0.681 5.030 4.350 -0.002 0.000 0.280 88 E C -0.154 176.467 176.600 0.035 0.000 1.039 88 E CA -1.091 55.331 56.400 0.037 0.000 0.814 88 E CB 1.597 31.322 29.700 0.040 0.000 1.275 88 E HN 0.417 nan 8.360 nan 0.000 0.448 89 R N 0.263 120.780 120.500 0.027 0.000 3.835 89 R HA -0.229 4.110 4.340 -0.002 0.000 0.455 89 R C 0.680 176.995 176.300 0.025 0.000 0.241 89 R CA 1.549 57.664 56.100 0.024 0.000 1.439 89 R CB -1.599 28.716 30.300 0.025 0.000 0.987 89 R HN 0.865 nan 8.270 nan 0.000 0.570 90 G N 0.609 109.423 108.800 0.024 0.000 3.401 90 G HA2 0.447 4.406 3.960 -0.002 0.000 0.251 90 G HA3 0.447 4.406 3.960 -0.002 0.000 0.251 90 G C 0.052 174.967 174.900 0.025 0.000 0.960 90 G CA 0.325 45.438 45.100 0.023 0.000 1.900 90 G HN 0.722 nan 8.290 nan 0.000 0.645 91 A N 0.351 123.189 122.820 0.029 0.000 2.511 91 A HA 0.656 4.975 4.320 -0.002 0.000 0.242 91 A C 0.671 178.272 177.584 0.029 0.000 1.069 91 A CA 0.650 52.707 52.037 0.032 0.000 0.763 91 A CB 0.502 19.524 19.000 0.037 0.000 1.001 91 A HN 1.488 nan 8.150 nan 0.000 0.498 92 A N 2.162 124.998 122.820 0.027 0.000 2.498 92 A HA 0.705 5.024 4.320 -0.002 0.000 0.298 92 A C -0.568 177.030 177.584 0.024 0.000 1.075 92 A CA -0.586 51.466 52.037 0.024 0.000 0.714 92 A CB 0.907 19.919 19.000 0.020 0.000 1.299 92 A HN 0.752 nan 8.150 nan 0.000 0.407 93 I N 1.510 122.094 120.570 0.023 0.000 2.353 93 I HA 0.407 4.576 4.170 -0.002 0.000 0.293 93 I C -0.474 175.655 176.117 0.020 0.000 0.992 93 I CA -0.294 61.020 61.300 0.023 0.000 1.268 93 I CB 1.318 39.331 38.000 0.021 0.000 1.387 93 I HN 0.597 nan 8.210 nan 0.000 0.478 94 L N 8.361 129.597 121.223 0.021 0.000 2.362 94 L HA 0.745 5.084 4.340 -0.002 0.000 0.275 94 L C -0.810 176.074 176.870 0.023 0.000 0.998 94 L CA -0.627 54.224 54.840 0.018 0.000 0.820 94 L CB 1.774 43.840 42.059 0.011 0.000 1.270 94 L HN 0.483 nan 8.230 nan 0.000 0.415 95 V N 1.031 120.958 119.914 0.022 0.000 2.914 95 V HA 0.926 5.045 4.120 -0.002 0.000 0.314 95 V C -0.557 175.550 176.094 0.020 0.000 1.084 95 V CA -0.182 62.134 62.300 0.028 0.000 0.963 95 V CB 1.764 33.606 31.823 0.031 0.000 1.025 95 V HN 0.900 nan 8.190 nan 0.000 0.432 96 T N -0.006 114.561 114.554 0.021 0.000 2.733 96 T HA 0.357 4.706 4.350 -0.002 0.000 0.312 96 T C -0.657 174.052 174.700 0.014 0.000 1.590 96 T CA -0.028 62.080 62.100 0.013 0.000 1.005 96 T CB 2.160 71.032 68.868 0.006 0.000 1.528 96 T HN 0.830 nan 8.240 nan 0.000 0.496 97 D N 1.157 121.563 120.400 0.010 0.000 2.366 97 D HA 0.131 4.770 4.640 -0.002 0.000 0.205 97 D C 1.148 177.450 176.300 0.004 0.000 1.022 97 D CA 0.273 54.278 54.000 0.009 0.000 0.868 97 D CB 0.146 40.952 40.800 0.009 0.000 0.953 97 D HN 0.667 nan 8.370 nan 0.000 0.514 98 M N 1.586 121.187 119.600 0.001 0.000 2.243 98 M HA 0.172 4.651 4.480 -0.002 0.000 0.341 98 M C 0.041 176.335 176.300 -0.010 0.000 1.130 98 M CA -0.729 54.571 55.300 -0.000 0.000 1.162 98 M CB 0.633 33.234 32.600 0.001 0.000 1.497 98 M HN -0.286 nan 8.290 nan 0.000 0.456 99 N N 3.184 121.881 118.700 -0.005 0.000 2.381 99 N HA 0.227 4.966 4.740 -0.002 0.000 0.241 99 N C -2.420 173.047 175.510 -0.072 0.000 1.279 99 N CA -1.126 51.911 53.050 -0.022 0.000 0.896 99 N CB -0.148 38.353 38.487 0.023 0.000 1.118 99 N HN 0.391 nan 8.380 nan 0.000 0.438 100 P HA -0.096 nan 4.420 nan 0.000 0.218 100 P C 0.596 177.664 177.300 -0.387 0.000 1.148 100 P CA 1.349 64.207 63.100 -0.403 0.000 0.822 100 P CB -0.064 31.109 31.700 -0.877 0.000 0.784 101 F N -0.088 119.733 119.950 -0.216 0.000 2.163 101 F HA -0.025 4.501 4.527 -0.002 0.000 0.297 101 F C 2.436 178.229 175.800 -0.011 0.000 1.094 101 F CA 1.222 59.154 58.000 -0.112 0.000 1.290 101 F CB -0.722 38.198 39.000 -0.134 0.000 1.017 101 F HN -0.193 nan 8.300 nan 0.000 0.483 102 K N 0.450 120.935 120.400 0.142 0.000 2.097 102 K HA -0.186 4.133 4.320 -0.002 0.000 0.206 102 K C 2.068 178.698 176.600 0.050 0.000 1.049 102 K CA 1.011 57.347 56.287 0.082 0.000 0.933 102 K CB -0.303 32.226 32.500 0.047 0.000 0.717 102 K HN 0.193 nan 8.250 nan 0.000 0.442 103 L N 0.370 121.607 121.223 0.023 0.000 2.027 103 L HA -0.156 4.183 4.340 -0.002 0.000 0.206 103 L C 2.083 178.962 176.870 0.016 0.000 1.074 103 L CA 1.643 56.484 54.840 0.002 0.000 0.745 103 L CB -0.753 41.291 42.059 -0.024 0.000 0.898 103 L HN 0.240 nan 8.230 nan 0.000 0.433 104 Y N 0.510 120.761 120.300 -0.082 0.000 2.128 104 Y HA -0.291 4.258 4.550 -0.001 0.000 0.284 104 Y C 2.461 178.347 175.900 -0.024 0.000 1.154 104 Y CA 2.217 60.277 58.100 -0.067 0.000 1.149 104 Y CB -0.135 38.266 38.460 -0.098 0.000 0.976 104 Y HN 0.167 nan 8.280 nan 0.000 0.505 105 K N -0.374 120.091 120.400 0.109 0.000 2.057 105 K HA -0.203 4.116 4.320 -0.002 0.000 0.207 105 K C 1.974 178.541 176.600 -0.054 0.000 1.049 105 K CA 1.525 57.831 56.287 0.032 0.000 0.931 105 K CB -0.514 32.041 32.500 0.092 0.000 0.714 105 K HN 0.313 nan 8.250 nan 0.000 0.440 106 L N 1.363 122.563 121.223 -0.038 0.000 2.012 106 L HA -0.179 4.161 4.340 -0.002 0.000 0.210 106 L C 1.873 178.694 176.870 -0.083 0.000 1.073 106 L CA 1.681 56.493 54.840 -0.046 0.000 0.748 106 L CB -0.221 41.822 42.059 -0.028 0.000 0.891 106 L HN 0.120 nan 8.230 nan 0.000 0.431 107 L N -1.343 119.804 121.223 -0.126 0.000 2.162 107 L HA 0.003 4.342 4.340 -0.002 0.000 0.205 107 L C 2.429 179.178 176.870 -0.202 0.000 1.086 107 L CA 0.551 55.306 54.840 -0.142 0.000 0.778 107 L CB -0.553 41.428 42.059 -0.132 0.000 0.928 107 L HN 0.237 nan 8.230 nan 0.000 0.446 108 E N 0.172 120.159 120.200 -0.355 0.000 2.250 108 E HA -0.085 4.264 4.350 -0.002 0.000 0.192 108 E C 1.849 178.310 176.600 -0.233 0.000 0.986 108 E CA 0.585 56.740 56.400 -0.407 0.000 0.849 108 E CB 0.253 29.395 29.700 -0.929 0.000 0.797 108 E HN 0.526 nan 8.360 nan 0.000 0.482 109 E N 0.807 120.900 120.200 -0.177 0.000 2.122 109 E HA -0.002 4.347 4.350 -0.002 0.000 0.190 109 E C 0.252 176.816 176.600 -0.059 0.000 0.977 109 E CA 0.354 56.705 56.400 -0.083 0.000 0.820 109 E CB 0.196 29.870 29.700 -0.043 0.000 0.770 109 E HN 0.011 nan 8.360 nan 0.000 0.462 110 N N 2.053 120.714 118.700 -0.064 0.000 2.955 110 N HA 0.149 4.888 4.740 -0.002 0.000 0.242 110 N C -1.024 174.458 175.510 -0.047 0.000 1.123 110 N CA 0.114 53.137 53.050 -0.044 0.000 0.949 110 N CB 0.842 39.308 38.487 -0.034 0.000 1.214 110 N HN 0.024 nan 8.380 nan 0.000 0.504 111 K N 0.004 120.378 120.400 -0.044 0.000 2.095 111 K HA 0.449 4.768 4.320 -0.002 0.000 0.252 111 K C 0.030 176.615 176.600 -0.025 0.000 0.977 111 K CA -0.577 55.687 56.287 -0.039 0.000 0.900 111 K CB 1.265 33.741 32.500 -0.040 0.000 1.060 111 K HN 0.064 nan 8.250 nan 0.000 0.449 112 S N 2.609 118.296 115.700 -0.021 0.000 2.480 112 S HA 0.298 4.767 4.470 -0.002 0.000 0.286 112 S C -2.432 172.161 174.600 -0.011 0.000 1.180 112 S CA -1.351 56.840 58.200 -0.015 0.000 1.075 112 S CB 0.989 64.182 63.200 -0.013 0.000 0.996 112 S HN 0.330 nan 8.310 nan 0.000 0.487 113 P HA 0.392 nan 4.420 nan 0.000 0.271 113 P C -1.178 176.120 177.300 -0.003 0.000 1.216 113 P CA -0.140 62.957 63.100 -0.004 0.000 0.776 113 P CB 0.614 32.313 31.700 -0.003 0.000 0.881 114 A N 4.218 127.038 122.820 -0.001 0.000 2.539 114 A HA 0.766 5.085 4.320 -0.002 0.000 0.296 114 A C -2.885 174.701 177.584 0.003 0.000 1.073 114 A CA -1.995 50.042 52.037 0.000 0.000 0.700 114 A CB 0.957 19.957 19.000 -0.001 0.000 1.296 114 A HN 0.261 nan 8.150 nan 0.000 0.405 115 P HA 0.268 nan 4.420 nan 0.000 0.272 115 P C -0.057 177.248 177.300 0.008 0.000 1.223 115 P CA -0.151 62.953 63.100 0.008 0.000 0.784 115 P CB 0.806 32.510 31.700 0.007 0.000 0.923 116 V N 3.701 123.622 119.914 0.011 0.000 2.775 116 V HA 0.189 4.308 4.120 -0.002 0.000 0.299 116 V C 0.391 176.491 176.094 0.012 0.000 1.062 116 V CA -0.256 62.051 62.300 0.011 0.000 1.063 116 V CB 0.220 32.050 31.823 0.012 0.000 0.994 116 V HN 0.416 nan 8.190 nan 0.000 0.483 117 R N 4.117 124.624 120.500 0.010 0.000 2.486 117 R HA 0.500 4.839 4.340 -0.002 0.000 0.286 117 R C 0.367 176.674 176.300 0.011 0.000 0.999 117 R CA -0.108 55.998 56.100 0.010 0.000 0.993 117 R CB 1.228 31.533 30.300 0.008 0.000 1.084 117 R HN 0.942 nan 8.270 nan 0.000 0.487 118 G N -0.054 108.753 108.800 0.012 0.000 2.272 118 G HA2 0.307 4.266 3.960 -0.002 0.000 0.247 118 G HA3 0.307 4.266 3.960 -0.002 0.000 0.247 118 G C 0.914 175.820 174.900 0.010 0.000 1.272 118 G CA 0.498 45.605 45.100 0.012 0.000 0.921 118 G HN 0.793 nan 8.290 nan 0.000 0.495 119 G N 0.894 109.700 108.800 0.010 0.000 2.176 119 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.253 119 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.253 119 G C 0.512 175.418 174.900 0.009 0.000 0.979 119 G CA 0.649 45.754 45.100 0.009 0.000 0.641 119 G HN 1.031 nan 8.290 nan 0.000 0.530 120 Q N 0.437 120.242 119.800 0.009 0.000 2.306 120 Q HA 0.554 4.893 4.340 -0.002 0.000 0.241 120 Q C 0.238 176.244 176.000 0.009 0.000 0.948 120 Q CA -0.889 54.919 55.803 0.009 0.000 0.886 120 Q CB 0.465 29.208 28.738 0.009 0.000 1.227 120 Q HN 0.182 nan 8.270 nan 0.000 0.457 121 I N 2.960 123.536 120.570 0.009 0.000 2.416 121 I HA 0.147 4.316 4.170 -0.002 0.000 0.288 121 I C 0.257 176.380 176.117 0.009 0.000 1.051 121 I CA -0.092 61.214 61.300 0.009 0.000 1.375 121 I CB 0.282 38.288 38.000 0.009 0.000 1.407 121 I HN 0.734 nan 8.210 nan 0.000 0.516 122 A N 10.304 133.130 122.820 0.009 0.000 2.524 122 A HA 0.266 4.585 4.320 -0.002 0.000 0.250 122 A C -1.253 176.337 177.584 0.010 0.000 1.078 122 A CA -0.742 51.300 52.037 0.010 0.000 0.761 122 A CB -0.330 18.675 19.000 0.009 0.000 1.012 122 A HN 0.617 nan 8.150 nan 0.000 0.500 123 P HA 0.042 nan 4.420 nan 0.000 0.231 123 P C 0.208 177.515 177.300 0.011 0.000 1.168 123 P CA 0.915 64.022 63.100 0.011 0.000 0.779 123 P CB -0.487 31.219 31.700 0.011 0.000 0.844 124 C N -3.351 115.955 119.300 0.010 0.000 3.321 124 C HA 0.503 4.962 4.460 -0.002 0.000 0.329 124 C C -0.935 174.061 174.990 0.009 0.000 1.394 124 C CA -1.245 57.779 59.018 0.010 0.000 1.291 124 C CB 0.644 28.390 27.740 0.010 0.000 1.606 124 C HN -0.150 nan 8.230 nan 0.000 0.463 125 D N 1.047 121.452 120.400 0.009 0.000 2.455 125 D HA 0.428 5.067 4.640 -0.002 0.000 0.241 125 D C -0.192 176.113 176.300 0.008 0.000 1.138 125 D CA 0.731 54.736 54.000 0.008 0.000 0.877 125 D CB 0.471 41.275 40.800 0.007 0.000 1.187 125 D HN 0.544 nan 8.370 nan 0.000 0.451 126 I N 2.268 122.843 120.570 0.008 0.000 2.404 126 I HA 0.287 4.456 4.170 -0.002 0.000 0.293 126 I C 0.473 176.595 176.117 0.009 0.000 0.992 126 I CA -0.666 60.640 61.300 0.009 0.000 1.149 126 I CB 1.470 39.477 38.000 0.011 0.000 1.315 126 I HN 0.021 nan 8.210 nan 0.000 0.446 127 K N 5.144 125.549 120.400 0.009 0.000 2.340 127 K HA 0.782 5.101 4.320 -0.002 0.000 0.244 127 K C -1.120 175.486 176.600 0.011 0.000 0.973 127 K CA -0.691 55.601 56.287 0.008 0.000 0.828 127 K CB 2.555 35.059 32.500 0.007 0.000 1.226 127 K HN 0.443 nan 8.250 nan 0.000 0.437 128 V N -1.351 118.568 119.914 0.009 0.000 2.919 128 V HA 0.605 4.724 4.120 -0.002 0.000 0.316 128 V C -0.887 175.212 176.094 0.010 0.000 1.077 128 V CA -0.773 61.534 62.300 0.012 0.000 0.977 128 V CB 1.687 33.516 31.823 0.010 0.000 1.039 128 V HN 0.814 nan 8.190 nan 0.000 0.441 129 E N 1.158 121.366 120.200 0.013 0.000 2.195 129 E HA 0.388 4.737 4.350 -0.002 0.000 0.271 129 E C -0.871 175.735 176.600 0.010 0.000 0.923 129 E CA -0.912 55.494 56.400 0.011 0.000 0.790 129 E CB 2.365 32.072 29.700 0.012 0.000 1.155 129 E HN 0.747 nan 8.360 nan 0.000 0.402 130 K N 1.451 121.856 120.400 0.007 0.000 2.414 130 K HA 0.331 4.650 4.320 -0.002 0.000 0.272 130 K C 0.053 176.658 176.600 0.009 0.000 0.993 130 K CA 0.695 56.986 56.287 0.005 0.000 0.964 130 K CB 0.309 32.811 32.500 0.003 0.000 0.925 130 K HN 0.723 nan 8.250 nan 0.000 0.487 131 G N 0.794 109.600 108.800 0.010 0.000 2.355 131 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.619 131 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.619 131 G C -1.002 173.911 174.900 0.021 0.000 1.337 131 G CA -0.351 44.757 45.100 0.014 0.000 0.993 131 G HN 0.620 nan 8.290 nan 0.000 0.599 132 S N -1.196 114.517 115.700 0.022 0.000 2.562 132 S HA 0.456 4.925 4.470 -0.002 0.000 0.281 132 S C 1.909 176.535 174.600 0.043 0.000 1.333 132 S CA 1.222 59.440 58.200 0.030 0.000 1.052 132 S CB 0.694 63.909 63.200 0.025 0.000 0.884 132 S HN 1.975 nan 8.310 nan 0.000 0.506 133 T N 1.353 115.945 114.554 0.063 0.000 3.065 133 T HA 0.309 4.658 4.350 -0.002 0.000 0.252 133 T C 1.508 176.242 174.700 0.057 0.000 1.099 133 T CA 0.704 62.855 62.100 0.085 0.000 1.063 133 T CB -0.451 68.517 68.868 0.168 0.000 0.948 133 T HN 1.649 nan 8.240 nan 0.000 0.506 134 G N 1.556 110.384 108.800 0.046 0.000 2.162 134 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.260 134 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.260 134 G C -0.033 174.884 174.900 0.027 0.000 0.976 134 G CA 0.465 45.583 45.100 0.029 0.000 0.655 134 G HN 0.603 nan 8.290 nan 0.000 0.533 135 M N 0.779 120.408 119.600 0.048 0.000 2.318 135 M HA 0.465 4.944 4.480 -0.002 0.000 0.347 135 M C -2.189 174.144 176.300 0.056 0.000 1.175 135 M CA -2.101 53.225 55.300 0.043 0.000 1.075 135 M CB 1.413 34.049 32.600 0.059 0.000 1.614 135 M HN -0.121 nan 8.290 nan 0.000 0.456 136 P HA 0.183 nan 4.420 nan 0.000 0.273 136 P C -2.542 174.792 177.300 0.056 0.000 1.250 136 P CA -0.935 62.187 63.100 0.038 0.000 0.793 136 P CB -0.588 31.125 31.700 0.022 0.000 1.011 137 P HA 0.237 nan 4.420 nan 0.000 0.268 137 P C 0.064 177.395 177.300 0.052 0.000 1.204 137 P CA 0.709 63.837 63.100 0.046 0.000 0.768 137 P CB 0.325 32.043 31.700 0.029 0.000 0.842 138 G N 3.004 111.843 108.800 0.064 0.000 2.317 138 G HA2 0.228 4.187 3.960 -0.002 0.000 0.293 138 G HA3 0.228 4.187 3.960 -0.002 0.000 0.293 138 G C -2.537 172.413 174.900 0.083 0.000 1.287 138 G CA -0.692 44.449 45.100 0.067 0.000 0.850 138 G HN 0.182 nan 8.290 nan 0.000 0.515 139 P HA -0.073 nan 4.420 nan 0.000 0.221 139 P C 1.540 178.917 177.300 0.129 0.000 1.145 139 P CA 0.787 63.937 63.100 0.082 0.000 0.795 139 P CB 0.052 31.797 31.700 0.074 0.000 0.775 140 F N 1.031 120.981 119.950 0.000 0.000 2.216 140 F HA -0.135 4.392 4.527 -0.001 0.000 0.300 140 F C 2.037 177.837 175.800 0.000 0.000 1.085 140 F CA 0.666 58.666 58.000 0.000 0.000 1.326 140 F CB -0.963 38.037 39.000 0.000 0.000 1.027 140 F HN -0.226 nan 8.300 nan 0.000 0.497 141 L N 0.515 121.710 121.223 -0.047 0.000 2.012 141 L HA -0.033 4.306 4.340 -0.002 0.000 0.210 141 L C 2.470 179.248 176.870 -0.154 0.000 1.073 141 L CA 2.347 57.105 54.840 -0.137 0.000 0.748 141 L CB -1.572 40.462 42.059 -0.041 0.000 0.891 141 L HN 0.171 nan 8.230 nan 0.000 0.431 142 G N -1.484 107.268 108.800 -0.081 0.000 2.408 142 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.217 142 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.217 142 G C 1.422 176.270 174.900 -0.086 0.000 1.150 142 G CA 0.658 45.720 45.100 -0.064 0.000 0.776 142 G HN 0.531 nan 8.290 nan 0.000 0.542 143 E N 0.093 120.235 120.200 -0.097 0.000 2.051 143 E HA -0.087 4.262 4.350 -0.002 0.000 0.192 143 E C 2.567 179.057 176.600 -0.183 0.000 0.991 143 E CA 0.638 56.986 56.400 -0.087 0.000 0.799 143 E CB -0.214 29.504 29.700 0.030 0.000 0.748 143 E HN 0.377 nan 8.360 nan 0.000 0.449 144 L N 1.122 122.114 121.223 -0.384 0.000 1.989 144 L HA -0.259 4.080 4.340 -0.002 0.000 0.211 144 L C 2.451 179.213 176.870 -0.179 0.000 1.071 144 L CA 1.579 56.208 54.840 -0.352 0.000 0.749 144 L CB -0.379 41.392 42.059 -0.480 0.000 0.890 144 L HN 0.045 nan 8.230 nan 0.000 0.431 145 K N -0.201 120.109 120.400 -0.150 0.000 2.103 145 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 145 K C 2.211 178.772 176.600 -0.065 0.000 1.048 145 K CA 1.731 57.963 56.287 -0.090 0.000 0.930 145 K CB -0.340 32.115 32.500 -0.073 0.000 0.716 145 K HN 0.422 nan 8.250 nan 0.000 0.444 146 S N 0.727 116.388 115.700 -0.064 0.000 2.474 146 S HA -0.064 4.405 4.470 -0.002 0.000 0.235 146 S C 1.720 176.302 174.600 -0.031 0.000 0.997 146 S CA 0.907 59.084 58.200 -0.039 0.000 0.949 146 S CB -0.313 62.869 63.200 -0.029 0.000 0.766 146 S HN 0.189 nan 8.310 nan 0.000 0.517 147 V N -2.863 117.027 119.914 -0.041 0.000 3.271 147 V HA 0.738 4.857 4.120 -0.002 0.000 0.327 147 V C 1.163 177.240 176.094 -0.028 0.000 1.389 147 V CA -0.145 62.139 62.300 -0.027 0.000 1.156 147 V CB -0.816 30.995 31.823 -0.019 0.000 1.103 147 V HN 0.713 nan 8.190 nan 0.000 0.453 148 G N 1.242 110.021 108.800 -0.034 0.000 2.142 148 G HA2 -0.210 3.750 3.960 -0.002 0.000 0.225 148 G HA3 -0.210 3.750 3.960 -0.002 0.000 0.225 148 G C -0.209 174.670 174.900 -0.034 0.000 1.015 148 G CA 0.271 45.354 45.100 -0.029 0.000 0.716 148 G HN 0.647 nan 8.290 nan 0.000 0.508 149 I N 1.375 121.914 120.570 -0.052 0.000 2.371 149 I HA 0.269 4.438 4.170 -0.002 0.000 0.282 149 I C -2.186 173.891 176.117 -0.066 0.000 1.031 149 I CA -2.367 58.899 61.300 -0.057 0.000 1.180 149 I CB 1.744 39.701 38.000 -0.073 0.000 1.336 149 I HN -0.159 nan 8.210 nan 0.000 0.467 150 P HA 0.183 nan 4.420 nan 0.000 0.265 150 P C -0.592 176.677 177.300 -0.052 0.000 1.193 150 P CA 0.126 63.199 63.100 -0.045 0.000 0.765 150 P CB 0.857 32.539 31.700 -0.030 0.000 0.823 151 A N 1.976 124.762 122.820 -0.057 0.000 2.610 151 A HA 0.879 5.198 4.320 -0.002 0.000 0.291 151 A C -1.561 175.996 177.584 -0.044 0.000 1.086 151 A CA -0.191 51.811 52.037 -0.058 0.000 0.677 151 A CB 1.580 20.520 19.000 -0.100 0.000 1.278 151 A HN 0.565 nan 8.150 nan 0.000 0.414 152 A N 0.239 123.040 122.820 -0.031 0.000 2.599 152 A HA 0.685 5.004 4.320 -0.002 0.000 0.290 152 A C -1.465 176.114 177.584 -0.008 0.000 1.101 152 A CA -0.521 51.505 52.037 -0.019 0.000 0.674 152 A CB 0.647 19.638 19.000 -0.014 0.000 1.277 152 A HN 0.883 nan 8.150 nan 0.000 0.419 153 I N 1.947 122.516 120.570 -0.002 0.000 2.352 153 I HA 0.337 4.506 4.170 -0.002 0.000 0.290 153 I C 0.226 176.346 176.117 0.006 0.000 1.036 153 I CA 0.464 61.768 61.300 0.007 0.000 1.336 153 I CB 0.236 38.241 38.000 0.009 0.000 1.407 153 I HN 0.831 nan 8.210 nan 0.000 0.497 154 E N 6.256 126.461 120.200 0.009 0.000 2.290 154 E HA 0.409 4.758 4.350 -0.002 0.000 0.274 154 E C -0.760 175.846 176.600 0.010 0.000 0.889 154 E CA -0.862 55.542 56.400 0.008 0.000 0.760 154 E CB 1.657 31.361 29.700 0.006 0.000 1.206 154 E HN 0.460 nan 8.360 nan 0.000 0.419 155 K N 1.741 122.146 120.400 0.009 0.000 3.160 155 K HA -0.256 4.063 4.320 -0.002 0.000 0.280 155 K C 0.758 177.365 176.600 0.011 0.000 1.154 155 K CA 0.728 57.020 56.287 0.009 0.000 0.822 155 K CB -1.822 30.683 32.500 0.009 0.000 1.239 155 K HN 1.215 nan 8.250 nan 0.000 0.489 156 G N -0.506 108.301 108.800 0.012 0.000 2.184 156 G HA2 -0.335 3.625 3.960 -0.002 0.000 0.264 156 G HA3 -0.335 3.625 3.960 -0.002 0.000 0.264 156 G C 0.003 174.915 174.900 0.019 0.000 0.975 156 G CA 1.018 46.127 45.100 0.014 0.000 0.642 156 G HN 0.196 nan 8.290 nan 0.000 0.536 157 K N -0.320 120.093 120.400 0.022 0.000 2.350 157 K HA 0.667 4.986 4.320 -0.002 0.000 0.241 157 K C 0.365 176.988 176.600 0.038 0.000 0.994 157 K CA -1.140 55.166 56.287 0.032 0.000 0.839 157 K CB 1.561 34.080 32.500 0.031 0.000 1.244 157 K HN 0.169 nan 8.250 nan 0.000 0.443 158 I N 1.653 122.259 120.570 0.059 0.000 2.416 158 I HA 0.185 4.354 4.170 -0.002 0.000 0.288 158 I C 0.102 176.249 176.117 0.051 0.000 1.051 158 I CA -0.186 61.150 61.300 0.060 0.000 1.375 158 I CB 0.989 39.057 38.000 0.113 0.000 1.407 158 I HN 0.491 nan 8.210 nan 0.000 0.516 159 A N 7.675 130.508 122.820 0.022 0.000 2.386 159 A HA 0.706 5.025 4.320 -0.002 0.000 0.311 159 A C -0.523 177.060 177.584 -0.002 0.000 1.068 159 A CA -0.628 51.419 52.037 0.017 0.000 0.743 159 A CB 1.022 20.029 19.000 0.013 0.000 1.258 159 A HN 0.635 nan 8.150 nan 0.000 0.429 160 I N 2.409 122.980 120.570 0.001 0.000 2.529 160 I HA 0.087 4.256 4.170 -0.002 0.000 0.284 160 I C 1.223 177.334 176.117 -0.010 0.000 1.082 160 I CA -0.159 61.133 61.300 -0.013 0.000 1.406 160 I CB 1.333 39.330 38.000 -0.005 0.000 1.405 160 I HN 0.868 nan 8.210 nan 0.000 0.548 161 K N 4.181 124.572 120.400 -0.016 0.000 2.025 161 K HA -0.079 4.240 4.320 -0.002 0.000 0.207 161 K C 0.430 177.026 176.600 -0.008 0.000 1.049 161 K CA 1.151 57.430 56.287 -0.012 0.000 0.933 161 K CB 0.127 32.618 32.500 -0.016 0.000 0.714 161 K HN 0.677 nan 8.250 nan 0.000 0.438 162 E N 0.646 120.841 120.200 -0.008 0.000 2.423 162 E HA 0.126 4.475 4.350 -0.002 0.000 0.280 162 E C -1.634 174.964 176.600 -0.004 0.000 1.030 162 E CA -0.738 55.659 56.400 -0.005 0.000 0.812 162 E CB 0.706 30.403 29.700 -0.005 0.000 1.313 162 E HN -0.150 nan 8.360 nan 0.000 0.456 163 D N 1.174 121.574 120.400 -0.001 0.000 2.472 163 D HA 0.256 4.895 4.640 -0.002 0.000 0.237 163 D C -0.110 176.190 176.300 -0.001 0.000 1.141 163 D CA 0.757 54.758 54.000 0.001 0.000 0.875 163 D CB 0.827 41.628 40.800 0.002 0.000 1.192 163 D HN 0.367 nan 8.370 nan 0.000 0.450 164 K N 0.295 120.695 120.400 -0.000 0.000 2.589 164 K HA 0.257 4.576 4.320 -0.002 0.000 0.265 164 K C -1.714 174.886 176.600 0.000 0.000 0.935 164 K CA -0.699 55.587 56.287 -0.002 0.000 0.850 164 K CB 1.476 33.973 32.500 -0.006 0.000 1.372 164 K HN 0.111 nan 8.250 nan 0.000 0.420 165 V N 4.462 124.376 119.914 0.001 0.000 2.488 165 V HA 0.066 4.185 4.120 -0.002 0.000 0.277 165 V C 1.176 177.271 176.094 0.001 0.000 1.046 165 V CA -0.097 62.205 62.300 0.002 0.000 0.986 165 V CB 1.021 32.846 31.823 0.003 0.000 0.989 165 V HN 0.676 nan 8.190 nan 0.000 0.475 166 V N 3.173 123.088 119.914 0.002 0.000 3.565 166 V HA 0.424 4.543 4.120 -0.002 0.000 0.260 166 V C 0.419 176.514 176.094 0.002 0.000 1.231 166 V CA 0.233 62.533 62.300 0.000 0.000 1.100 166 V CB 0.798 32.622 31.823 0.001 0.000 0.807 166 V HN 0.538 nan 8.190 nan 0.000 0.454 167 V N 0.462 120.379 119.914 0.004 0.000 3.000 167 V HA 0.491 4.610 4.120 -0.002 0.000 0.300 167 V C -1.147 174.950 176.094 0.006 0.000 1.251 167 V CA -0.827 61.476 62.300 0.005 0.000 0.972 167 V CB 2.471 34.298 31.823 0.007 0.000 1.065 167 V HN 0.459 nan 8.190 nan 0.000 0.431 168 K N 3.477 123.881 120.400 0.005 0.000 2.087 168 K HA 0.453 4.772 4.320 -0.002 0.000 0.255 168 K C -0.368 176.236 176.600 0.007 0.000 0.988 168 K CA -0.798 55.492 56.287 0.006 0.000 0.915 168 K CB 1.313 33.816 32.500 0.005 0.000 1.043 168 K HN 0.669 nan 8.250 nan 0.000 0.457 169 K N 0.511 120.916 120.400 0.008 0.000 2.511 169 K HA -0.113 4.206 4.320 -0.002 0.000 0.280 169 K C 0.653 177.258 176.600 0.008 0.000 1.008 169 K CA 1.373 57.665 56.287 0.009 0.000 1.050 169 K CB -0.072 32.434 32.500 0.009 0.000 0.889 169 K HN 0.821 nan 8.250 nan 0.000 0.484 170 G N 2.771 111.576 108.800 0.009 0.000 2.176 170 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.253 170 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.253 170 G C -0.345 174.560 174.900 0.008 0.000 0.979 170 G CA 0.327 45.432 45.100 0.008 0.000 0.641 170 G HN 0.672 nan 8.290 nan 0.000 0.530 171 E N -0.236 119.969 120.200 0.007 0.000 2.214 171 E HA 0.541 4.890 4.350 -0.002 0.000 0.274 171 E C 0.078 176.682 176.600 0.007 0.000 0.977 171 E CA -0.769 55.635 56.400 0.007 0.000 0.827 171 E CB 2.808 32.511 29.700 0.006 0.000 1.130 171 E HN 0.204 nan 8.360 nan 0.000 0.394 172 V N 3.065 122.983 119.914 0.007 0.000 2.637 172 V HA 0.023 4.142 4.120 -0.002 0.000 0.296 172 V C -0.392 175.706 176.094 0.008 0.000 1.046 172 V CA -0.148 62.157 62.300 0.007 0.000 1.066 172 V CB 1.050 32.877 31.823 0.007 0.000 0.968 172 V HN 0.369 nan 8.190 nan 0.000 0.483 173 V N 7.876 127.796 119.914 0.009 0.000 2.408 173 V HA 0.278 4.397 4.120 -0.002 0.000 0.267 173 V C 0.613 176.713 176.094 0.011 0.000 1.047 173 V CA 0.079 62.385 62.300 0.010 0.000 0.937 173 V CB 1.099 32.929 31.823 0.012 0.000 0.999 173 V HN 1.107 nan 8.190 nan 0.000 0.472 174 S N 5.899 121.605 115.700 0.010 0.000 2.568 174 S HA 0.178 4.647 4.470 -0.002 0.000 0.282 174 S C -1.569 173.039 174.600 0.014 0.000 1.338 174 S CA -0.686 57.520 58.200 0.011 0.000 1.045 174 S CB 0.891 64.096 63.200 0.009 0.000 0.873 174 S HN 0.532 nan 8.310 nan 0.000 0.516 175 P HA -0.092 nan 4.420 nan 0.000 0.216 175 P C 1.376 178.690 177.300 0.023 0.000 1.150 175 P CA 1.209 64.319 63.100 0.017 0.000 0.837 175 P CB 0.089 31.797 31.700 0.014 0.000 0.786 176 K N -0.610 119.803 120.400 0.022 0.000 2.097 176 K HA -0.124 4.195 4.320 -0.002 0.000 0.205 176 K C 1.926 178.548 176.600 0.037 0.000 1.050 176 K CA 0.843 57.148 56.287 0.030 0.000 0.938 176 K CB -0.646 31.868 32.500 0.024 0.000 0.718 176 K HN -0.041 nan 8.250 nan 0.000 0.442 177 L N 1.070 122.308 121.223 0.026 0.000 2.046 177 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 177 L C 2.151 179.043 176.870 0.037 0.000 1.077 177 L CA 2.095 56.951 54.840 0.027 0.000 0.747 177 L CB -0.797 41.271 42.059 0.016 0.000 0.896 177 L HN 0.189 nan 8.230 nan 0.000 0.432 178 A N -0.426 122.412 122.820 0.031 0.000 1.908 178 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 178 A C 2.462 180.070 177.584 0.040 0.000 1.181 178 A CA 1.975 54.031 52.037 0.031 0.000 0.627 178 A CB -1.212 17.801 19.000 0.022 0.000 0.818 178 A HN 0.599 nan 8.150 nan 0.000 0.445 179 A N -0.668 122.180 122.820 0.046 0.000 1.902 179 A HA -0.000 4.319 4.320 -0.002 0.000 0.217 179 A C 2.242 179.881 177.584 0.091 0.000 1.181 179 A CA 1.813 53.882 52.037 0.054 0.000 0.623 179 A CB -0.921 18.111 19.000 0.054 0.000 0.818 179 A HN 0.394 nan 8.150 nan 0.000 0.443 180 V N 0.129 120.120 119.914 0.129 0.000 2.358 180 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 180 V C 2.566 178.776 176.094 0.194 0.000 1.047 180 V CA 1.885 64.326 62.300 0.235 0.000 1.035 180 V CB -0.741 31.180 31.823 0.164 0.000 0.658 180 V HN 0.563 nan 8.190 nan 0.000 0.452 181 L N -0.149 121.138 121.223 0.107 0.000 2.046 181 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 181 L C 2.432 179.341 176.870 0.064 0.000 1.077 181 L CA 1.799 56.687 54.840 0.080 0.000 0.747 181 L CB -0.662 41.426 42.059 0.049 0.000 0.896 181 L HN 0.361 nan 8.230 nan 0.000 0.432 182 D N 0.192 120.621 120.400 0.048 0.000 2.144 182 D HA -0.201 4.438 4.640 -0.002 0.000 0.200 182 D C 2.278 178.581 176.300 0.005 0.000 0.978 182 D CA 0.993 55.006 54.000 0.022 0.000 0.833 182 D CB 0.084 40.892 40.800 0.014 0.000 0.961 182 D HN 0.091 nan 8.370 nan 0.000 0.470 183 R N -0.147 120.354 120.500 0.002 0.000 2.120 183 R HA -0.028 4.311 4.340 -0.002 0.000 0.234 183 R C 2.123 178.380 176.300 -0.071 0.000 1.123 183 R CA 0.762 56.807 56.100 -0.091 0.000 0.975 183 R CB -0.157 30.013 30.300 -0.217 0.000 0.866 183 R HN 0.223 nan 8.270 nan 0.000 0.446 184 L N -0.382 120.869 121.223 0.047 0.000 2.599 184 L HA 0.176 4.515 4.340 -0.002 0.000 0.230 184 L C 1.186 178.076 176.870 0.033 0.000 1.141 184 L CA 0.550 55.435 54.840 0.075 0.000 0.877 184 L CB 0.159 42.301 42.059 0.139 0.000 1.009 184 L HN 0.574 nan 8.230 nan 0.000 0.447 185 G N 0.849 109.656 108.800 0.013 0.000 2.143 185 G HA2 -0.292 3.668 3.960 -0.002 0.000 0.248 185 G HA3 -0.292 3.668 3.960 -0.002 0.000 0.248 185 G C 0.258 175.166 174.900 0.014 0.000 0.991 185 G CA -0.174 44.929 45.100 0.006 0.000 0.689 185 G HN 0.311 nan 8.290 nan 0.000 0.522 186 I N 0.289 120.873 120.570 0.023 0.000 2.471 186 I HA 0.278 4.447 4.170 -0.002 0.000 0.286 186 I C 0.584 176.710 176.117 0.016 0.000 1.079 186 I CA 0.343 61.656 61.300 0.022 0.000 1.398 186 I CB 0.959 38.977 38.000 0.030 0.000 1.403 186 I HN -0.009 nan 8.210 nan 0.000 0.530 187 K N 8.165 128.572 120.400 0.011 0.000 2.687 187 K HA 0.266 4.585 4.320 -0.002 0.000 0.197 187 K C -2.012 174.592 176.600 0.007 0.000 1.049 187 K CA -1.147 55.145 56.287 0.008 0.000 1.030 187 K CB 1.315 33.817 32.500 0.004 0.000 1.261 187 K HN 0.365 nan 8.250 nan 0.000 0.565 188 P HA 0.031 nan 4.420 nan 0.000 0.240 188 P C 0.128 177.432 177.300 0.006 0.000 1.190 188 P CA 0.302 63.407 63.100 0.008 0.000 0.781 188 P CB 0.385 32.092 31.700 0.011 0.000 0.931 189 I N 0.686 121.259 120.570 0.005 0.000 2.499 189 I HA 0.272 4.441 4.170 -0.002 0.000 0.296 189 I C 0.757 176.875 176.117 0.000 0.000 0.992 189 I CA -0.892 60.410 61.300 0.004 0.000 1.297 189 I CB 0.864 38.867 38.000 0.004 0.000 1.410 189 I HN -0.198 nan 8.210 nan 0.000 0.507 190 K N 5.098 125.497 120.400 -0.002 0.000 2.235 190 K HA 0.586 4.905 4.320 -0.002 0.000 0.266 190 K C -0.532 176.063 176.600 -0.009 0.000 0.980 190 K CA -0.467 55.816 56.287 -0.007 0.000 0.849 190 K CB 2.354 34.848 32.500 -0.010 0.000 1.098 190 K HN 0.549 nan 8.250 nan 0.000 0.445 191 V N -1.343 118.564 119.914 -0.011 0.000 3.074 191 V HA 1.009 5.128 4.120 -0.002 0.000 0.314 191 V C 0.086 176.169 176.094 -0.019 0.000 1.117 191 V CA -0.390 61.903 62.300 -0.012 0.000 1.014 191 V CB 1.807 33.626 31.823 -0.007 0.000 1.057 191 V HN 0.908 nan 8.190 nan 0.000 0.438 192 G N 0.889 109.678 108.800 -0.019 0.000 2.345 192 G HA2 0.288 4.247 3.960 -0.002 0.000 0.285 192 G HA3 0.288 4.247 3.960 -0.002 0.000 0.285 192 G C -1.617 173.269 174.900 -0.024 0.000 1.297 192 G CA -0.817 44.268 45.100 -0.025 0.000 0.875 192 G HN 1.053 nan 8.290 nan 0.000 0.506 193 L N 1.995 123.200 121.223 -0.031 0.000 2.315 193 L HA 0.323 4.662 4.340 -0.002 0.000 0.283 193 L C -0.293 176.554 176.870 -0.037 0.000 1.089 193 L CA -0.856 53.968 54.840 -0.026 0.000 0.833 193 L CB 0.527 42.572 42.059 -0.024 0.000 1.170 193 L HN 0.332 nan 8.230 nan 0.000 0.442 194 N N 5.036 123.724 118.700 -0.019 0.000 2.434 194 N HA 0.378 5.117 4.740 -0.002 0.000 0.272 194 N C -0.228 175.285 175.510 0.005 0.000 1.040 194 N CA -0.357 52.684 53.050 -0.015 0.000 0.956 194 N CB 2.111 40.601 38.487 0.006 0.000 1.108 194 N HN 0.470 nan 8.380 nan 0.000 0.481 195 I N 2.669 123.245 120.570 0.011 0.000 2.471 195 I HA -0.019 4.150 4.170 -0.002 0.000 0.286 195 I C 1.505 177.652 176.117 0.049 0.000 1.079 195 I CA -0.087 61.236 61.300 0.039 0.000 1.398 195 I CB 0.789 38.843 38.000 0.089 0.000 1.403 195 I HN 0.393 nan 8.210 nan 0.000 0.530 196 L N 6.425 127.664 121.223 0.027 0.000 2.221 196 L HA 0.401 4.740 4.340 -0.002 0.000 0.202 196 L C 0.745 177.547 176.870 -0.114 0.000 1.074 196 L CA 0.263 55.123 54.840 0.033 0.000 0.795 196 L CB -0.084 42.032 42.059 0.095 0.000 0.960 196 L HN 0.744 nan 8.230 nan 0.000 0.458 197 A N -0.781 121.939 122.820 -0.166 0.000 2.597 197 A HA 0.658 4.978 4.320 -0.002 0.000 0.292 197 A C -1.584 175.922 177.584 -0.131 0.000 1.057 197 A CA -0.439 51.399 52.037 -0.333 0.000 0.674 197 A CB 1.410 19.894 19.000 -0.860 0.000 1.278 197 A HN -0.217 nan 8.150 nan 0.000 0.416 198 V N 1.016 120.885 119.914 -0.076 0.000 2.709 198 V HA 0.571 4.690 4.120 -0.002 0.000 0.308 198 V C -1.074 175.110 176.094 0.149 0.000 1.062 198 V CA -0.549 61.768 62.300 0.029 0.000 0.901 198 V CB 1.759 33.565 31.823 -0.029 0.000 1.003 198 V HN 1.035 nan 8.190 nan 0.000 0.425 199 Y N 2.927 123.254 120.300 0.044 0.000 2.387 199 Y HA 0.761 5.310 4.550 -0.002 0.000 0.336 199 Y C -0.243 175.720 175.900 0.105 0.000 1.067 199 Y CA -0.361 57.780 58.100 0.068 0.000 1.114 199 Y CB 1.581 40.058 38.460 0.028 0.000 1.208 199 Y HN 0.777 nan 8.280 nan 0.000 0.458 200 E N 5.275 125.008 120.200 -0.779 0.000 2.406 200 E HA 0.145 4.494 4.350 -0.002 0.000 0.297 200 E C -1.526 174.701 176.600 -0.622 0.000 0.917 200 E CA -0.423 55.616 56.400 -0.601 0.000 0.795 200 E CB 0.845 30.480 29.700 -0.108 0.000 1.285 200 E HN 0.894 nan 8.360 nan 0.000 0.400 201 D N 3.327 123.392 120.400 -0.558 0.000 2.705 201 D HA -0.179 4.460 4.640 -0.002 0.000 0.240 201 D C 0.596 176.789 176.300 -0.179 0.000 1.137 201 D CA 1.704 55.568 54.000 -0.226 0.000 0.677 201 D CB -1.064 39.681 40.800 -0.093 0.000 1.049 201 D HN 1.031 nan 8.370 nan 0.000 0.427 202 G N -0.073 108.652 108.800 -0.125 0.000 2.187 202 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.261 202 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.261 202 G C 0.390 175.302 174.900 0.020 0.000 1.000 202 G CA 0.657 45.852 45.100 0.159 0.000 0.718 202 G HN 0.591 nan 8.290 nan 0.000 0.519 203 I N 0.738 121.193 120.570 -0.192 0.000 2.465 203 I HA 0.425 4.594 4.170 -0.002 0.000 0.291 203 I C -0.050 175.890 176.117 -0.296 0.000 1.014 203 I CA -1.245 59.889 61.300 -0.278 0.000 1.093 203 I CB 1.703 39.437 38.000 -0.443 0.000 1.267 203 I HN -0.181 nan 8.210 nan 0.000 0.431 204 I N 6.251 126.686 120.570 -0.224 0.000 2.321 204 I HA 0.264 4.433 4.170 -0.002 0.000 0.291 204 I C -0.657 175.259 176.117 -0.335 0.000 0.998 204 I CA -0.505 60.712 61.300 -0.139 0.000 1.227 204 I CB 0.726 38.729 38.000 0.006 0.000 1.368 204 I HN 0.414 nan 8.210 nan 0.000 0.466 205 Y N 4.061 124.267 120.300 -0.156 0.000 2.328 205 Y HA 0.314 4.863 4.550 -0.001 0.000 0.337 205 Y C 1.208 176.950 175.900 -0.264 0.000 1.008 205 Y CA -0.615 57.355 58.100 -0.218 0.000 1.129 205 Y CB 1.494 39.761 38.460 -0.323 0.000 1.185 205 Y HN 0.564 nan 8.280 nan 0.000 0.476 206 T N 0.253 114.753 114.554 -0.090 0.000 2.902 206 T HA 0.282 4.631 4.350 -0.002 0.000 0.280 206 T C -2.088 172.544 174.700 -0.113 0.000 0.992 206 T CA -2.291 59.731 62.100 -0.131 0.000 1.015 206 T CB 1.726 70.568 68.868 -0.043 0.000 1.044 206 T HN 0.263 nan 8.240 nan 0.000 0.520 207 P HA -0.074 nan 4.420 nan 0.000 0.216 207 P C 0.996 178.201 177.300 -0.158 0.000 1.153 207 P CA 1.001 64.052 63.100 -0.082 0.000 0.858 207 P CB -0.006 31.734 31.700 0.067 0.000 0.789 208 D N -1.133 119.230 120.400 -0.062 0.000 2.144 208 D HA -0.107 4.533 4.640 -0.002 0.000 0.199 208 D C 1.975 178.236 176.300 -0.064 0.000 0.984 208 D CA 0.918 54.891 54.000 -0.045 0.000 0.834 208 D CB -0.766 40.035 40.800 0.001 0.000 0.955 208 D HN -0.029 nan 8.370 nan 0.000 0.465 209 V N 0.681 120.562 119.914 -0.054 0.000 2.358 209 V HA -0.177 3.942 4.120 -0.002 0.000 0.246 209 V C 2.552 178.639 176.094 -0.011 0.000 1.047 209 V CA 1.012 63.317 62.300 0.008 0.000 1.035 209 V CB -0.353 31.507 31.823 0.062 0.000 0.658 209 V HN 0.198 nan 8.190 nan 0.000 0.452 210 L N -0.137 120.932 121.223 -0.257 0.000 2.056 210 L HA -0.183 4.156 4.340 -0.002 0.000 0.207 210 L C 2.568 179.168 176.870 -0.451 0.000 1.078 210 L CA 1.849 56.389 54.840 -0.501 0.000 0.749 210 L CB -0.595 40.930 42.059 -0.891 0.000 0.901 210 L HN 0.294 nan 8.230 nan 0.000 0.433 211 K N 0.042 120.095 120.400 -0.578 0.000 2.103 211 K HA -0.117 4.203 4.320 -0.002 0.000 0.204 211 K C 1.969 178.541 176.600 -0.047 0.000 1.052 211 K CA 1.149 57.268 56.287 -0.279 0.000 0.945 211 K CB 0.163 32.591 32.500 -0.121 0.000 0.722 211 K HN 0.083 nan 8.250 nan 0.000 0.443 212 V N 1.742 121.641 119.914 -0.026 0.000 2.346 212 V HA -0.182 3.937 4.120 -0.002 0.000 0.244 212 V C 1.658 177.772 176.094 0.033 0.000 1.037 212 V CA 1.889 64.198 62.300 0.016 0.000 1.029 212 V CB -0.368 31.466 31.823 0.018 0.000 0.663 212 V HN 0.325 nan 8.190 nan 0.000 0.454 213 D N -0.763 119.688 120.400 0.084 0.000 2.117 213 D HA -0.139 4.500 4.640 -0.002 0.000 0.198 213 D C 1.833 178.086 176.300 -0.078 0.000 0.982 213 D CA 1.467 55.482 54.000 0.025 0.000 0.828 213 D CB -0.067 40.783 40.800 0.083 0.000 0.967 213 D HN 0.683 nan 8.370 nan 0.000 0.464 214 E N -0.830 119.394 120.200 0.038 0.000 4.520 214 E HA -0.225 4.124 4.350 -0.002 0.000 0.303 214 E C -0.519 176.043 176.600 -0.064 0.000 0.697 214 E CA 1.250 57.675 56.400 0.042 0.000 1.710 214 E CB -0.653 29.046 29.700 -0.003 0.000 1.812 214 E HN 0.358 nan 8.360 nan 0.000 0.436 215 E N -0.004 119.910 120.200 -0.477 0.000 2.407 215 E HA 0.299 4.648 4.350 -0.002 0.000 0.279 215 E C -1.416 174.599 176.600 -0.975 0.000 1.012 215 E CA -0.774 55.340 56.400 -0.476 0.000 0.800 215 E CB 1.845 31.407 29.700 -0.230 0.000 1.276 215 E HN 0.114 nan 8.360 nan 0.000 0.452 216 K N 1.774 121.811 120.400 -0.604 0.000 2.174 216 K HA 0.262 4.582 4.320 -0.002 0.000 0.275 216 K C -0.593 175.851 176.600 -0.260 0.000 1.015 216 K CA -0.580 55.425 56.287 -0.470 0.000 0.933 216 K CB 0.563 33.015 32.500 -0.081 0.000 1.025 216 K HN 0.275 nan 8.250 nan 0.000 0.463 217 L N 5.635 126.742 121.223 -0.193 0.000 2.513 217 L HA -0.060 4.279 4.340 -0.002 0.000 0.272 217 L C 0.552 177.382 176.870 -0.067 0.000 1.187 217 L CA 0.655 55.428 54.840 -0.112 0.000 0.895 217 L CB 0.128 42.144 42.059 -0.071 0.000 1.147 217 L HN 0.755 nan 8.230 nan 0.000 0.483 218 L N 2.338 123.526 121.223 -0.060 0.000 4.950 218 L HA -0.332 4.007 4.340 -0.002 0.000 0.413 218 L C 1.186 178.034 176.870 -0.036 0.000 1.020 218 L CA 1.195 56.011 54.840 -0.039 0.000 1.239 218 L CB -2.834 39.211 42.059 -0.025 0.000 2.004 218 L HN 1.011 nan 8.230 nan 0.000 0.658 219 A N -1.507 121.283 122.820 -0.051 0.000 5.277 219 A HA -0.279 4.040 4.320 -0.002 0.000 0.304 219 A C 0.491 178.063 177.584 -0.021 0.000 1.976 219 A CA 1.896 53.910 52.037 -0.040 0.000 0.715 219 A CB -1.167 17.815 19.000 -0.030 0.000 1.275 219 A HN 0.443 nan 8.150 nan 0.000 0.367 220 D N -0.180 120.213 120.400 -0.012 0.000 2.387 220 D HA 0.713 5.352 4.640 -0.002 0.000 0.255 220 D C 0.442 176.740 176.300 -0.003 0.000 1.081 220 D CA 0.043 54.040 54.000 -0.004 0.000 0.994 220 D CB 0.893 41.692 40.800 -0.002 0.000 1.127 220 D HN 0.551 nan 8.370 nan 0.000 0.513 221 I N 0.000 120.571 120.570 0.001 0.000 2.984 221 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 221 I CA 0.000 61.301 61.300 0.002 0.000 1.566 221 I CB 0.000 38.003 38.000 0.005 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494