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 2bit_1_X DATA FIRST_RESID 2 DATA SEQUENCE GNPLVYLDVD ANGKPLGRVV LELKADVVPK TAENFRALCT GEKGFGYKGS DATA SEQUENCE TFHRVIPSFM CQAGDFTNHN GTGGKSIYGS RFPDENFTLK HVGPGVLSMA DATA SEQUENCE NAGPNTNGSQ FFICTIKTDW LDGKHVVFGH VIEGMDVVKK IESFGSKSGR DATA SEQUENCE TSKKIVITDC GQLS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 2 G C 0.000 174.908 174.900 0.013 0.000 0.946 2 G CA 0.000 45.106 45.100 0.011 0.000 0.502 3 N N 1.426 120.134 118.700 0.014 0.000 2.454 3 N HA 0.341 5.084 4.740 0.004 0.000 0.254 3 N C -2.383 173.135 175.510 0.014 0.000 1.228 3 N CA -0.591 52.469 53.050 0.016 0.000 0.900 3 N CB 0.730 39.226 38.487 0.014 0.000 1.089 3 N HN 0.157 nan 8.380 nan 0.000 0.449 4 P HA 0.043 nan 4.420 nan 0.000 0.268 4 P C -0.766 176.546 177.300 0.021 0.000 1.205 4 P CA 0.303 63.420 63.100 0.028 0.000 0.771 4 P CB 0.643 32.371 31.700 0.046 0.000 0.858 5 L N 3.161 124.401 121.223 0.029 0.000 2.296 5 L HA 0.544 4.887 4.340 0.004 0.000 0.286 5 L C 0.293 177.210 176.870 0.078 0.000 1.023 5 L CA -0.934 53.925 54.840 0.032 0.000 0.812 5 L CB 1.559 43.635 42.059 0.028 0.000 1.223 5 L HN 0.203 nan 8.230 nan 0.000 0.421 6 V N 0.897 120.867 119.914 0.094 0.000 3.046 6 V HA 0.669 4.792 4.120 0.004 0.000 0.316 6 V C -1.154 175.046 176.094 0.177 0.000 1.104 6 V CA -0.811 61.560 62.300 0.119 0.000 1.006 6 V CB 1.848 33.742 31.823 0.118 0.000 1.058 6 V HN 0.654 nan 8.190 nan 0.000 0.440 7 Y N 0.526 120.865 120.300 0.065 0.000 2.545 7 Y HA 0.887 5.440 4.550 0.004 0.000 0.348 7 Y C -1.367 174.585 175.900 0.087 0.000 1.002 7 Y CA -1.678 56.462 58.100 0.066 0.000 1.039 7 Y CB 1.941 40.428 38.460 0.044 0.000 1.271 7 Y HN 0.649 nan 8.280 nan 0.000 0.467 8 L N 3.918 125.280 121.223 0.231 0.000 2.376 8 L HA 0.433 4.775 4.340 0.004 0.000 0.275 8 L C -1.320 175.719 176.870 0.281 0.000 0.987 8 L CA -0.872 54.092 54.840 0.206 0.000 0.828 8 L CB 1.775 43.982 42.059 0.247 0.000 1.249 8 L HN 0.657 nan 8.230 nan 0.000 0.409 9 D N 3.084 123.656 120.400 0.287 0.000 2.232 9 D HA 0.440 5.083 4.640 0.004 0.000 0.242 9 D C -0.502 175.911 176.300 0.188 0.000 1.093 9 D CA -0.088 54.045 54.000 0.222 0.000 0.845 9 D CB 2.774 43.700 40.800 0.211 0.000 1.124 9 D HN 0.045 nan 8.370 nan 0.000 0.467 10 V N 2.624 122.631 119.914 0.156 0.000 2.487 10 V HA 0.247 4.370 4.120 0.004 0.000 0.298 10 V C -0.138 176.022 176.094 0.110 0.000 1.028 10 V CA -0.910 61.481 62.300 0.153 0.000 0.860 10 V CB 2.174 34.076 31.823 0.132 0.000 0.991 10 V HN 0.337 nan 8.190 nan 0.000 0.427 11 D N 2.768 123.234 120.400 0.109 0.000 2.229 11 D HA 0.770 5.412 4.640 0.004 0.000 0.249 11 D C -0.128 176.211 176.300 0.065 0.000 1.027 11 D CA 0.050 54.095 54.000 0.076 0.000 0.923 11 D CB 2.027 42.865 40.800 0.064 0.000 1.174 11 D HN 0.826 nan 8.370 nan 0.000 0.443 12 A N 1.536 124.372 122.820 0.027 0.000 2.335 12 A HA 0.465 4.788 4.320 0.004 0.000 0.304 12 A C 0.005 177.530 177.584 -0.098 0.000 1.118 12 A CA -0.702 51.304 52.037 -0.052 0.000 0.757 12 A CB 0.080 19.017 19.000 -0.106 0.000 1.188 12 A HN 0.772 nan 8.150 nan 0.000 0.460 13 N N 1.474 120.113 118.700 -0.102 0.000 2.714 13 N HA -0.242 4.501 4.740 0.004 0.000 0.252 13 N C 0.945 176.430 175.510 -0.042 0.000 1.014 13 N CA 1.100 54.101 53.050 -0.082 0.000 0.735 13 N CB -0.664 37.749 38.487 -0.123 0.000 0.924 13 N HN 2.015 nan 8.380 nan 0.000 0.540 14 G N -1.217 107.574 108.800 -0.015 0.000 2.155 14 G HA2 -0.341 3.622 3.960 0.004 0.000 0.257 14 G HA3 -0.341 3.622 3.960 0.004 0.000 0.257 14 G C -0.179 174.725 174.900 0.006 0.000 0.983 14 G CA 0.646 45.747 45.100 0.001 0.000 0.676 14 G HN 0.323 nan 8.290 nan 0.000 0.528 15 K N 0.549 120.951 120.400 0.004 0.000 2.324 15 K HA 0.516 4.839 4.320 0.004 0.000 0.253 15 K C -2.662 173.956 176.600 0.030 0.000 0.932 15 K CA -2.254 54.042 56.287 0.014 0.000 0.799 15 K CB 2.672 35.176 32.500 0.007 0.000 1.154 15 K HN 0.054 nan 8.250 nan 0.000 0.425 16 P HA 0.164 nan 4.420 nan 0.000 0.271 16 P C 0.343 177.675 177.300 0.054 0.000 1.220 16 P CA -0.140 62.989 63.100 0.049 0.000 0.768 16 P CB 0.786 32.511 31.700 0.043 0.000 0.848 17 L N 1.611 122.873 121.223 0.065 0.000 2.416 17 L HA 0.276 4.619 4.340 0.004 0.000 0.216 17 L C 1.455 178.354 176.870 0.049 0.000 1.098 17 L CA 0.986 55.866 54.840 0.066 0.000 0.840 17 L CB -0.441 41.664 42.059 0.077 0.000 0.981 17 L HN 0.713 nan 8.230 nan 0.000 0.462 18 G N 0.340 109.172 108.800 0.053 0.000 2.306 18 G HA2 -0.101 3.862 3.960 0.004 0.000 0.262 18 G HA3 -0.101 3.862 3.960 0.004 0.000 0.262 18 G C -1.157 173.783 174.900 0.066 0.000 1.263 18 G CA -0.678 44.450 45.100 0.047 0.000 1.088 18 G HN 0.099 nan 8.290 nan 0.000 0.489 19 R N -0.666 119.870 120.500 0.060 0.000 2.599 19 R HA 0.678 5.021 4.340 0.004 0.000 0.295 19 R C -0.929 175.425 176.300 0.089 0.000 0.963 19 R CA -0.654 55.501 56.100 0.092 0.000 0.883 19 R CB 1.942 32.278 30.300 0.060 0.000 1.171 19 R HN 0.582 nan 8.270 nan 0.000 0.450 20 V N 5.106 125.097 119.914 0.129 0.000 2.370 20 V HA 0.338 4.461 4.120 0.004 0.000 0.279 20 V C -0.294 175.878 176.094 0.129 0.000 1.029 20 V CA -0.715 61.651 62.300 0.111 0.000 0.870 20 V CB 1.555 33.457 31.823 0.131 0.000 0.984 20 V HN 0.510 nan 8.190 nan 0.000 0.451 21 V N 6.872 126.833 119.914 0.079 0.000 2.435 21 V HA 0.529 4.651 4.120 0.004 0.000 0.290 21 V C -0.209 175.881 176.094 -0.008 0.000 1.030 21 V CA -0.469 61.872 62.300 0.069 0.000 0.881 21 V CB 1.564 33.413 31.823 0.045 0.000 0.983 21 V HN 0.648 nan 8.190 nan 0.000 0.445 22 L N 3.891 125.100 121.223 -0.024 0.000 2.362 22 L HA 0.588 4.930 4.340 0.004 0.000 0.275 22 L C -0.045 176.719 176.870 -0.177 0.000 0.998 22 L CA -0.424 54.327 54.840 -0.149 0.000 0.820 22 L CB 2.109 44.070 42.059 -0.164 0.000 1.270 22 L HN 0.651 nan 8.230 nan 0.000 0.415 23 E N 3.753 123.749 120.200 -0.341 0.000 2.200 23 E HA 0.441 4.794 4.350 0.004 0.000 0.283 23 E C -1.362 175.098 176.600 -0.233 0.000 1.015 23 E CA -0.598 55.638 56.400 -0.274 0.000 0.819 23 E CB 1.015 30.501 29.700 -0.357 0.000 1.081 23 E HN 0.487 nan 8.360 nan 0.000 0.397 24 L N 5.037 126.205 121.223 -0.093 0.000 2.282 24 L HA 0.334 4.677 4.340 0.004 0.000 0.288 24 L C 0.473 177.356 176.870 0.022 0.000 1.033 24 L CA -0.832 53.997 54.840 -0.018 0.000 0.807 24 L CB 1.199 43.316 42.059 0.098 0.000 1.209 24 L HN 0.373 nan 8.230 nan 0.000 0.423 25 K N 3.088 123.512 120.400 0.040 0.000 2.480 25 K HA 0.170 4.493 4.320 0.004 0.000 0.241 25 K C 1.001 177.640 176.600 0.065 0.000 1.261 25 K CA -0.117 56.198 56.287 0.048 0.000 1.193 25 K CB 0.757 33.282 32.500 0.043 0.000 1.598 25 K HN 0.768 nan 8.250 nan 0.000 0.278 26 A N 1.691 124.546 122.820 0.058 0.000 2.070 26 A HA -0.191 4.132 4.320 0.004 0.000 0.220 26 A C 1.696 179.302 177.584 0.036 0.000 1.159 26 A CA 1.659 53.727 52.037 0.052 0.000 0.656 26 A CB -0.127 18.899 19.000 0.044 0.000 0.800 26 A HN 0.582 nan 8.150 nan 0.000 0.453 27 D N -0.110 120.308 120.400 0.031 0.000 2.178 27 D HA -0.098 4.545 4.640 0.004 0.000 0.202 27 D C 1.599 177.912 176.300 0.021 0.000 0.974 27 D CA 1.643 55.657 54.000 0.022 0.000 0.841 27 D CB -0.626 40.185 40.800 0.019 0.000 0.953 27 D HN 0.294 nan 8.370 nan 0.000 0.478 28 V N 0.303 120.234 119.914 0.028 0.000 2.672 28 V HA 0.007 4.129 4.120 0.004 0.000 0.242 28 V C 1.360 177.470 176.094 0.025 0.000 1.059 28 V CA 1.002 63.317 62.300 0.024 0.000 1.081 28 V CB 0.521 32.360 31.823 0.027 0.000 0.752 28 V HN 0.282 nan 8.190 nan 0.000 0.472 29 V N -1.942 117.998 119.914 0.044 0.000 2.384 29 V HA 0.418 4.540 4.120 0.004 0.000 0.257 29 V C -1.697 174.431 176.094 0.055 0.000 0.969 29 V CA -1.364 60.965 62.300 0.049 0.000 0.910 29 V CB 0.652 32.521 31.823 0.076 0.000 1.150 29 V HN 0.178 nan 8.190 nan 0.000 0.481 30 P HA -0.142 nan 4.420 nan 0.000 0.215 30 P C 1.349 178.671 177.300 0.037 0.000 1.153 30 P CA 1.614 64.734 63.100 0.033 0.000 0.853 30 P CB 0.465 32.173 31.700 0.014 0.000 0.788 31 K N -0.722 119.691 120.400 0.021 0.000 2.097 31 K HA -0.032 4.290 4.320 0.004 0.000 0.205 31 K C 2.231 178.868 176.600 0.063 0.000 1.050 31 K CA 1.621 57.914 56.287 0.010 0.000 0.938 31 K CB -0.751 31.682 32.500 -0.111 0.000 0.718 31 K HN 0.127 nan 8.250 nan 0.000 0.442 32 T N 1.087 115.702 114.554 0.102 0.000 2.812 32 T HA -0.081 4.272 4.350 0.004 0.000 0.264 32 T C 2.061 176.724 174.700 -0.061 0.000 1.042 32 T CA 1.225 63.374 62.100 0.083 0.000 1.140 32 T CB -0.221 68.672 68.868 0.042 0.000 0.870 32 T HN 0.295 nan 8.240 nan 0.000 0.445 33 A N 1.675 124.522 122.820 0.044 0.000 1.877 33 A HA -0.140 4.182 4.320 0.004 0.000 0.216 33 A C 2.224 179.868 177.584 0.099 0.000 1.186 33 A CA 2.023 54.136 52.037 0.126 0.000 0.620 33 A CB -0.643 18.436 19.000 0.132 0.000 0.822 33 A HN 0.459 nan 8.150 nan 0.000 0.443 34 E N 0.705 120.935 120.200 0.050 0.000 2.077 34 E HA -0.226 4.126 4.350 0.004 0.000 0.193 34 E C 1.798 178.351 176.600 -0.077 0.000 0.989 34 E CA 1.812 58.216 56.400 0.007 0.000 0.800 34 E CB -0.483 29.235 29.700 0.030 0.000 0.746 34 E HN 0.633 nan 8.360 nan 0.000 0.452 35 N N -0.829 117.796 118.700 -0.124 0.000 2.043 35 N HA -0.192 4.550 4.740 0.004 0.000 0.193 35 N C 1.665 177.112 175.510 -0.106 0.000 1.037 35 N CA 1.679 54.572 53.050 -0.261 0.000 0.851 35 N CB -0.594 37.702 38.487 -0.320 0.000 1.027 35 N HN 0.264 nan 8.380 nan 0.000 0.422 36 F N 1.349 121.233 119.950 -0.111 0.000 2.134 36 F HA -0.021 4.508 4.527 0.004 0.000 0.299 36 F C 2.612 178.406 175.800 -0.010 0.000 1.097 36 F CA 1.291 59.303 58.000 0.018 0.000 1.264 36 F CB -0.319 38.748 39.000 0.113 0.000 1.001 36 F HN 0.026 nan 8.300 nan 0.000 0.479 37 R N 0.405 120.981 120.500 0.127 0.000 2.080 37 R HA -0.202 4.140 4.340 0.004 0.000 0.236 37 R C 2.294 178.501 176.300 -0.156 0.000 1.137 37 R CA 1.618 57.726 56.100 0.013 0.000 0.943 37 R CB -0.782 29.535 30.300 0.028 0.000 0.846 37 R HN 0.360 nan 8.270 nan 0.000 0.431 38 A N 0.911 123.606 122.820 -0.209 0.000 1.969 38 A HA -0.076 4.246 4.320 0.004 0.000 0.218 38 A C 2.229 179.554 177.584 -0.432 0.000 1.169 38 A CA 0.984 52.840 52.037 -0.302 0.000 0.635 38 A CB -0.375 18.429 19.000 -0.327 0.000 0.810 38 A HN 0.357 nan 8.150 nan 0.000 0.445 39 L N -1.054 119.863 121.223 -0.510 0.000 2.201 39 L HA -0.193 4.149 4.340 0.004 0.000 0.212 39 L C 2.536 178.988 176.870 -0.696 0.000 1.105 39 L CA 0.768 55.142 54.840 -0.777 0.000 0.775 39 L CB -0.555 40.829 42.059 -1.125 0.000 0.913 39 L HN 0.477 nan 8.230 nan 0.000 0.440 40 C N -0.520 118.496 119.300 -0.474 0.000 2.476 40 C HA -0.133 4.330 4.460 0.004 0.000 0.278 40 C C 3.077 177.884 174.990 -0.305 0.000 1.274 40 C CA 1.472 60.297 59.018 -0.321 0.000 1.713 40 C CB -0.893 26.670 27.740 -0.296 0.000 2.039 40 C HN 0.651 nan 8.230 nan 0.000 0.484 41 T N -1.952 112.434 114.554 -0.280 0.000 2.951 41 T HA 0.176 4.529 4.350 0.004 0.000 0.268 41 T C 1.631 176.184 174.700 -0.246 0.000 1.073 41 T CA 1.624 63.588 62.100 -0.226 0.000 1.134 41 T CB -0.498 68.261 68.868 -0.181 0.000 0.884 41 T HN 1.037 nan 8.240 nan 0.000 0.479 42 G N 2.222 110.819 108.800 -0.338 0.000 2.143 42 G HA2 -0.339 3.623 3.960 0.004 0.000 0.248 42 G HA3 -0.339 3.623 3.960 0.004 0.000 0.248 42 G C 0.623 175.306 174.900 -0.362 0.000 0.991 42 G CA 0.622 45.495 45.100 -0.378 0.000 0.689 42 G HN 0.815 nan 8.290 nan 0.000 0.522 43 E N -0.217 119.784 120.200 -0.332 0.000 2.333 43 E HA -0.074 4.279 4.350 0.004 0.000 0.198 43 E C 1.661 178.072 176.600 -0.314 0.000 1.007 43 E CA 0.945 57.184 56.400 -0.268 0.000 0.845 43 E CB -0.104 29.469 29.700 -0.211 0.000 0.766 43 E HN 0.343 nan 8.360 nan 0.000 0.507 44 K N 0.086 120.188 120.400 -0.497 0.000 2.444 44 K HA 0.111 4.433 4.320 0.004 0.000 0.193 44 K C 1.208 177.499 176.600 -0.515 0.000 1.024 44 K CA 0.705 56.653 56.287 -0.564 0.000 1.077 44 K CB 0.856 32.847 32.500 -0.849 0.000 0.833 44 K HN 0.389 nan 8.250 nan 0.000 0.517 45 G N 1.465 110.012 108.800 -0.422 0.000 2.179 45 G HA2 -0.232 3.731 3.960 0.004 0.000 0.220 45 G HA3 -0.232 3.731 3.960 0.004 0.000 0.220 45 G C -0.021 174.840 174.900 -0.066 0.000 0.990 45 G CA 0.182 45.179 45.100 -0.170 0.000 0.646 45 G HN 0.335 nan 8.290 nan 0.000 0.517 46 F N -2.447 117.362 119.950 -0.234 0.000 2.741 46 F HA 0.864 5.394 4.527 0.005 0.000 0.313 46 F C 0.449 175.857 175.800 -0.654 0.000 1.153 46 F CA -0.603 57.177 58.000 -0.366 0.000 0.931 46 F CB 0.954 39.807 39.000 -0.245 0.000 1.335 46 F HN 1.292 nan 8.300 nan 0.000 0.460 47 G N -0.176 108.091 108.800 -0.889 0.000 2.350 47 G HA2 0.119 4.082 3.960 0.004 0.000 0.276 47 G HA3 0.119 4.082 3.960 0.004 0.000 0.276 47 G C -1.304 173.058 174.900 -0.897 0.000 1.313 47 G CA -0.439 43.955 45.100 -1.175 0.000 0.903 47 G HN 0.690 nan 8.290 nan 0.000 0.490 48 Y N 0.885 120.956 120.300 -0.382 0.000 2.516 48 Y HA 0.225 4.777 4.550 0.003 0.000 0.291 48 Y C 1.970 177.844 175.900 -0.042 0.000 1.131 48 Y CA 0.821 58.852 58.100 -0.115 0.000 1.281 48 Y CB 0.035 38.443 38.460 -0.087 0.000 1.013 48 Y HN 0.424 nan 8.280 nan 0.000 0.554 49 K N 0.512 120.930 120.400 0.030 0.000 2.472 49 K HA 0.188 4.511 4.320 0.004 0.000 0.280 49 K C 1.180 177.834 176.600 0.091 0.000 1.028 49 K CA 1.073 57.388 56.287 0.046 0.000 1.045 49 K CB -0.151 32.340 32.500 -0.015 0.000 0.902 49 K HN 0.514 nan 8.250 nan 0.000 0.478 50 G N 2.323 111.194 108.800 0.118 0.000 2.217 50 G HA2 -0.320 3.643 3.960 0.004 0.000 0.246 50 G HA3 -0.320 3.643 3.960 0.004 0.000 0.246 50 G C 0.105 175.111 174.900 0.176 0.000 0.990 50 G CA 0.418 45.593 45.100 0.125 0.000 0.627 50 G HN 0.881 nan 8.290 nan 0.000 0.522 51 S N -0.200 115.649 115.700 0.248 0.000 2.686 51 S HA 0.801 5.274 4.470 0.004 0.000 0.270 51 S C 0.295 175.046 174.600 0.252 0.000 1.194 51 S CA 0.752 59.154 58.200 0.336 0.000 0.990 51 S CB 1.796 65.248 63.200 0.421 0.000 1.029 51 S HN 1.696 nan 8.310 nan 0.000 0.560 52 T N -2.162 112.543 114.554 0.252 0.000 2.930 52 T HA 0.655 5.008 4.350 0.004 0.000 0.290 52 T C -0.992 173.781 174.700 0.121 0.000 1.052 52 T CA -0.796 61.437 62.100 0.221 0.000 1.017 52 T CB 0.561 69.564 68.868 0.225 0.000 1.137 52 T HN 0.409 nan 8.240 nan 0.000 0.511 53 F N 3.187 123.197 119.950 0.100 0.000 2.405 53 F HA 0.269 4.797 4.527 0.002 0.000 0.358 53 F C 1.938 177.756 175.800 0.029 0.000 1.151 53 F CA -0.522 57.488 58.000 0.016 0.000 1.161 53 F CB 0.479 39.479 39.000 -0.001 0.000 1.245 53 F HN 0.789 nan 8.300 nan 0.000 0.545 54 H N 2.299 121.424 119.070 0.092 0.000 2.595 54 H HA 0.212 4.770 4.556 0.004 0.000 0.265 54 H C 0.332 175.703 175.328 0.071 0.000 0.953 54 H CA 0.003 56.099 56.048 0.081 0.000 1.197 54 H CB 0.461 30.253 29.762 0.050 0.000 1.438 54 H HN 0.487 nan 8.280 nan 0.000 0.531 55 R N 1.180 121.385 120.500 -0.492 0.000 2.500 55 R HA 0.480 4.822 4.340 0.004 0.000 0.299 55 R C -2.166 174.036 176.300 -0.163 0.000 1.038 55 R CA -0.440 55.482 56.100 -0.298 0.000 0.903 55 R CB 1.814 31.872 30.300 -0.403 0.000 1.177 55 R HN 0.021 nan 8.270 nan 0.000 0.455 56 V N 6.622 126.508 119.914 -0.047 0.000 2.569 56 V HA 0.496 4.618 4.120 0.004 0.000 0.301 56 V C -0.416 175.684 176.094 0.009 0.000 1.044 56 V CA -0.641 61.650 62.300 -0.015 0.000 0.874 56 V CB 2.037 33.877 31.823 0.027 0.000 1.002 56 V HN 0.682 nan 8.190 nan 0.000 0.424 57 I N 6.284 126.861 120.570 0.012 0.000 2.411 57 I HA 0.393 4.566 4.170 0.004 0.000 0.284 57 I C -2.577 173.606 176.117 0.111 0.000 1.012 57 I CA -2.068 59.289 61.300 0.095 0.000 1.119 57 I CB 2.547 40.682 38.000 0.225 0.000 1.261 57 I HN 0.390 nan 8.210 nan 0.000 0.448 58 P HA 0.030 nan 4.420 nan 0.000 0.265 58 P C 0.232 177.598 177.300 0.110 0.000 1.187 58 P CA 0.511 63.648 63.100 0.062 0.000 0.766 58 P CB 0.532 32.252 31.700 0.033 0.000 0.820 59 S N -0.520 115.243 115.700 0.105 0.000 3.476 59 S HA -0.215 4.258 4.470 0.004 0.000 0.309 59 S C 0.185 174.943 174.600 0.264 0.000 1.222 59 S CA 1.138 59.419 58.200 0.136 0.000 0.922 59 S CB -1.789 61.465 63.200 0.090 0.000 1.023 59 S HN 0.608 nan 8.310 nan 0.000 0.591 60 F N -0.208 119.783 119.950 0.068 0.000 1.879 60 F HA 0.697 5.227 4.527 0.004 0.000 0.225 60 F C -0.222 175.627 175.800 0.083 0.000 1.249 60 F CA 0.939 58.999 58.000 0.101 0.000 1.298 60 F CB 0.039 39.098 39.000 0.098 0.000 1.910 60 F HN 0.263 nan 8.300 nan 0.000 0.214 61 M N 0.163 119.631 119.600 -0.221 0.000 2.895 61 M HA 0.537 5.020 4.480 0.004 0.000 0.271 61 M C -2.028 174.169 176.300 -0.171 0.000 1.174 61 M CA -1.012 54.121 55.300 -0.279 0.000 0.816 61 M CB 1.885 34.153 32.600 -0.553 0.000 1.647 61 M HN 0.019 nan 8.290 nan 0.000 0.506 62 C N 1.318 120.608 119.300 -0.017 0.000 2.319 62 C HA 0.799 5.262 4.460 0.004 0.000 0.323 62 C C -0.565 174.540 174.990 0.192 0.000 1.277 62 C CA -0.384 58.688 59.018 0.090 0.000 1.517 62 C CB 0.926 28.709 27.740 0.072 0.000 2.206 62 C HN 0.872 nan 8.230 nan 0.000 0.486 63 Q N 1.917 121.734 119.800 0.029 0.000 2.312 63 Q HA 0.781 5.124 4.340 0.004 0.000 0.263 63 Q C -0.548 175.147 176.000 -0.509 0.000 0.995 63 Q CA -0.127 55.543 55.803 -0.222 0.000 0.853 63 Q CB 1.721 30.281 28.738 -0.296 0.000 1.300 63 Q HN 0.955 nan 8.270 nan 0.000 0.448 64 A N 1.302 123.582 122.820 -0.899 0.000 2.535 64 A HA 0.834 5.157 4.320 0.004 0.000 0.296 64 A C 0.186 177.348 177.584 -0.705 0.000 1.248 64 A CA -0.051 51.375 52.037 -1.018 0.000 0.686 64 A CB 0.961 18.754 19.000 -2.012 0.000 1.315 64 A HN 1.192 nan 8.150 nan 0.000 0.460 65 G N -0.597 108.028 108.800 -0.291 0.000 2.179 65 G HA2 -0.138 3.825 3.960 0.004 0.000 0.220 65 G HA3 -0.138 3.825 3.960 0.004 0.000 0.220 65 G C -0.130 174.945 174.900 0.291 0.000 0.990 65 G CA 0.567 45.820 45.100 0.255 0.000 0.646 65 G HN 1.077 nan 8.290 nan 0.000 0.517 66 D N 1.068 121.493 120.400 0.042 0.000 2.517 66 D HA 0.414 5.057 4.640 0.004 0.000 0.220 66 D C 1.457 177.593 176.300 -0.273 0.000 1.158 66 D CA -0.876 53.005 54.000 -0.198 0.000 0.992 66 D CB -0.802 39.785 40.800 -0.355 0.000 1.058 66 D HN 0.370 nan 8.370 nan 0.000 0.516 67 F N 0.776 120.652 119.950 -0.122 0.000 2.797 67 F HA 0.154 4.683 4.527 0.004 0.000 0.302 67 F C 1.687 177.255 175.800 -0.388 0.000 1.130 67 F CA 0.313 58.202 58.000 -0.184 0.000 1.387 67 F CB -0.520 38.513 39.000 0.055 0.000 1.107 67 F HN 0.141 nan 8.300 nan 0.000 0.577 68 T N -3.271 110.897 114.554 -0.644 0.000 3.046 68 T HA 0.151 4.504 4.350 0.004 0.000 0.242 68 T C 1.345 175.810 174.700 -0.391 0.000 1.018 68 T CA 0.524 62.373 62.100 -0.418 0.000 1.131 68 T CB -0.289 68.341 68.868 -0.396 0.000 0.904 68 T HN 0.180 nan 8.240 nan 0.000 0.459 69 N N 0.383 118.817 118.700 -0.444 0.000 2.273 69 N HA 0.162 4.905 4.740 0.004 0.000 0.192 69 N C -0.401 175.024 175.510 -0.142 0.000 1.132 69 N CA 0.279 53.193 53.050 -0.226 0.000 0.887 69 N CB -0.018 38.363 38.487 -0.176 0.000 1.048 69 N HN 0.628 nan 8.380 nan 0.000 0.490 70 H N -0.338 118.658 119.070 -0.125 0.000 2.861 70 H HA -0.165 4.394 4.556 0.005 0.000 0.289 70 H C 0.063 175.278 175.328 -0.190 0.000 1.176 70 H CA 1.177 57.159 56.048 -0.110 0.000 1.146 70 H CB -1.980 27.774 29.762 -0.013 0.000 1.330 70 H HN 0.463 nan 8.280 nan 0.000 0.379 71 N N -2.229 116.294 118.700 -0.294 0.000 1.986 71 N HA 0.217 4.959 4.740 0.004 0.000 0.227 71 N C 1.348 176.621 175.510 -0.395 0.000 1.387 71 N CA 0.627 53.520 53.050 -0.261 0.000 0.810 71 N CB 0.738 39.185 38.487 -0.067 0.000 1.140 71 N HN 0.466 nan 8.380 nan 0.000 0.504 72 G N -0.140 108.265 108.800 -0.658 0.000 2.195 72 G HA2 -0.321 3.642 3.960 0.004 0.000 0.224 72 G HA3 -0.321 3.642 3.960 0.004 0.000 0.224 72 G C 0.960 175.786 174.900 -0.123 0.000 0.990 72 G CA 0.754 45.675 45.100 -0.299 0.000 0.639 72 G HN 0.733 nan 8.290 nan 0.000 0.514 73 T N -1.509 112.959 114.554 -0.144 0.000 3.057 73 T HA 0.533 4.885 4.350 0.004 0.000 0.254 73 T C 1.556 176.184 174.700 -0.119 0.000 1.094 73 T CA 1.432 63.476 62.100 -0.094 0.000 1.088 73 T CB 0.688 69.512 68.868 -0.074 0.000 0.934 73 T HN 1.307 nan 8.240 nan 0.000 0.497 74 G N 0.071 108.761 108.800 -0.184 0.000 3.039 74 G HA2 0.618 4.581 3.960 0.004 0.000 0.159 74 G HA3 0.618 4.581 3.960 0.004 0.000 0.159 74 G C 0.295 175.031 174.900 -0.273 0.000 1.284 74 G CA -0.408 44.555 45.100 -0.229 0.000 0.996 74 G HN 1.132 nan 8.290 nan 0.000 0.592 75 G N -1.152 107.374 108.800 -0.456 0.000 2.690 75 G HA2 0.393 4.356 3.960 0.004 0.000 0.686 75 G HA3 0.393 4.356 3.960 0.004 0.000 0.686 75 G C -0.541 174.113 174.900 -0.410 0.000 1.277 75 G CA 0.186 44.922 45.100 -0.607 0.000 0.799 75 G HN 1.360 nan 8.290 nan 0.000 0.613 76 K N -1.275 118.902 120.400 -0.373 0.000 2.556 76 K HA 0.813 5.135 4.320 0.004 0.000 0.274 76 K C 0.101 176.791 176.600 0.150 0.000 0.966 76 K CA -0.319 55.913 56.287 -0.091 0.000 0.865 76 K CB 1.656 34.038 32.500 -0.197 0.000 1.444 76 K HN 1.572 nan 8.250 nan 0.000 0.433 77 S N 0.462 116.272 115.700 0.184 0.000 2.707 77 S HA 0.295 4.768 4.470 0.004 0.000 0.276 77 S C 1.376 176.021 174.600 0.075 0.000 1.179 77 S CA -0.743 57.554 58.200 0.161 0.000 0.992 77 S CB 0.274 63.617 63.200 0.237 0.000 1.030 77 S HN 0.815 nan 8.310 nan 0.000 0.554 78 I N -1.995 118.426 120.570 -0.249 0.000 3.176 78 I HA 0.079 4.252 4.170 0.004 0.000 0.275 78 I C 0.831 176.758 176.117 -0.317 0.000 1.298 78 I CA 0.739 61.865 61.300 -0.290 0.000 1.445 78 I CB -0.505 37.152 38.000 -0.571 0.000 1.075 78 I HN 0.575 nan 8.210 nan 0.000 0.482 79 Y N 2.114 122.396 120.300 -0.029 0.000 2.509 79 Y HA 0.584 5.137 4.550 0.005 0.000 0.270 79 Y C 1.409 177.322 175.900 0.023 0.000 1.103 79 Y CA -0.078 57.998 58.100 -0.039 0.000 1.278 79 Y CB 0.055 38.445 38.460 -0.118 0.000 1.087 79 Y HN 0.336 nan 8.280 nan 0.000 0.542 80 G N -0.921 107.980 108.800 0.168 0.000 2.356 80 G HA2 0.093 4.055 3.960 0.004 0.000 0.288 80 G HA3 0.093 4.055 3.960 0.004 0.000 0.288 80 G C 0.435 175.404 174.900 0.114 0.000 1.302 80 G CA -0.200 44.973 45.100 0.122 0.000 0.887 80 G HN 0.063 nan 8.290 nan 0.000 0.521 81 S N -0.787 114.957 115.700 0.072 0.000 2.383 81 S HA 0.162 4.635 4.470 0.004 0.000 0.227 81 S C 1.019 175.682 174.600 0.105 0.000 1.026 81 S CA 1.211 59.437 58.200 0.043 0.000 0.981 81 S CB -0.067 63.134 63.200 0.001 0.000 0.818 81 S HN 0.666 nan 8.310 nan 0.000 0.472 82 R N 0.368 120.959 120.500 0.151 0.000 2.808 82 R HA 0.641 4.983 4.340 0.004 0.000 0.272 82 R C -1.284 175.194 176.300 0.297 0.000 0.995 82 R CA -0.846 55.360 56.100 0.177 0.000 0.917 82 R CB 1.575 31.912 30.300 0.063 0.000 1.217 82 R HN 0.472 nan 8.270 nan 0.000 0.471 83 F N -1.113 118.884 119.950 0.079 0.000 2.626 83 F HA 0.753 5.283 4.527 0.004 0.000 0.311 83 F C -2.828 172.982 175.800 0.016 0.000 1.088 83 F CA -3.008 55.024 58.000 0.054 0.000 0.949 83 F CB 1.046 40.109 39.000 0.106 0.000 1.322 83 F HN 0.206 nan 8.300 nan 0.000 0.461 84 P HA 0.086 nan 4.420 nan 0.000 0.270 84 P C -0.955 176.238 177.300 -0.179 0.000 1.223 84 P CA -0.074 62.983 63.100 -0.071 0.000 0.785 84 P CB 0.512 32.207 31.700 -0.008 0.000 0.923 85 D N 1.487 121.780 120.400 -0.178 0.000 2.382 85 D HA -0.046 4.596 4.640 0.004 0.000 0.259 85 D C 1.160 177.291 176.300 -0.281 0.000 1.224 85 D CA 0.405 54.242 54.000 -0.272 0.000 0.894 85 D CB 0.526 41.146 40.800 -0.299 0.000 1.127 85 D HN 0.512 nan 8.370 nan 0.000 0.487 86 E N 2.663 122.729 120.200 -0.224 0.000 2.028 86 E HA -0.195 4.158 4.350 0.004 0.000 0.191 86 E C 0.101 176.568 176.600 -0.222 0.000 0.988 86 E CA 1.006 57.322 56.400 -0.139 0.000 0.799 86 E CB 0.335 30.013 29.700 -0.038 0.000 0.755 86 E HN 0.656 nan 8.360 nan 0.000 0.447 87 N N -3.042 115.447 118.700 -0.352 0.000 3.227 87 N HA 0.104 4.847 4.740 0.004 0.000 0.241 87 N C -1.308 173.877 175.510 -0.541 0.000 1.480 87 N CA -0.659 52.157 53.050 -0.391 0.000 0.886 87 N CB -0.014 38.395 38.487 -0.131 0.000 1.406 87 N HN -0.072 nan 8.380 nan 0.000 0.514 88 F N -0.599 119.379 119.950 0.046 0.000 2.855 88 F HA 0.413 4.942 4.527 0.004 0.000 0.317 88 F C 1.435 177.260 175.800 0.042 0.000 1.169 88 F CA -0.532 57.502 58.000 0.057 0.000 1.299 88 F CB 0.217 39.259 39.000 0.069 0.000 0.962 88 F HN 0.548 nan 8.300 nan 0.000 0.506 89 T N 0.260 114.887 114.554 0.122 0.000 2.708 89 T HA -0.051 4.301 4.350 0.004 0.000 0.266 89 T C 1.077 175.816 174.700 0.065 0.000 1.037 89 T CA 0.988 63.138 62.100 0.083 0.000 1.146 89 T CB -0.125 68.769 68.868 0.043 0.000 0.865 89 T HN 0.032 nan 8.240 nan 0.000 0.435 90 L N 1.849 123.096 121.223 0.041 0.000 2.397 90 L HA 0.242 4.585 4.340 0.004 0.000 0.271 90 L C 0.344 177.203 176.870 -0.018 0.000 1.148 90 L CA -0.327 54.511 54.840 -0.004 0.000 0.825 90 L CB 0.501 42.538 42.059 -0.037 0.000 1.117 90 L HN -0.006 nan 8.230 nan 0.000 0.456 91 K N 0.999 121.375 120.400 -0.040 0.000 2.221 91 K HA 0.356 4.678 4.320 0.004 0.000 0.243 91 K C -0.719 175.818 176.600 -0.105 0.000 0.968 91 K CA -0.927 55.352 56.287 -0.014 0.000 0.846 91 K CB 1.113 33.641 32.500 0.046 0.000 1.141 91 K HN 0.379 nan 8.250 nan 0.000 0.434 92 H N 0.781 119.845 119.070 -0.009 0.000 3.045 92 H HA 0.036 4.594 4.556 0.004 0.000 0.254 92 H C 1.308 176.615 175.328 -0.034 0.000 1.747 92 H CA -0.201 55.824 56.048 -0.038 0.000 1.444 92 H CB -0.415 29.307 29.762 -0.066 0.000 1.778 92 H HN 0.331 nan 8.280 nan 0.000 0.544 93 V N -0.221 119.708 119.914 0.024 0.000 3.129 93 V HA 0.379 4.502 4.120 0.004 0.000 0.259 93 V C 1.167 177.272 176.094 0.018 0.000 1.116 93 V CA 0.969 63.277 62.300 0.013 0.000 1.127 93 V CB -0.270 31.538 31.823 -0.025 0.000 0.742 93 V HN 0.712 nan 8.190 nan 0.000 0.474 94 G N -0.633 108.179 108.800 0.021 0.000 2.323 94 G HA2 0.380 4.343 3.960 0.004 0.000 0.291 94 G HA3 0.380 4.343 3.960 0.004 0.000 0.291 94 G C -3.508 171.410 174.900 0.029 0.000 1.278 94 G CA -0.525 44.592 45.100 0.028 0.000 0.860 94 G HN 0.110 nan 8.290 nan 0.000 0.504 95 P HA 0.377 nan 4.420 nan 0.000 0.266 95 P C 0.966 178.273 177.300 0.012 0.000 1.195 95 P CA 1.993 65.111 63.100 0.030 0.000 0.768 95 P CB 0.995 32.710 31.700 0.026 0.000 0.838 96 G N 0.835 109.642 108.800 0.012 0.000 2.213 96 G HA2 -0.215 3.748 3.960 0.004 0.000 0.226 96 G HA3 -0.215 3.748 3.960 0.004 0.000 0.226 96 G C 0.075 174.961 174.900 -0.023 0.000 0.992 96 G CA -0.228 44.876 45.100 0.007 0.000 0.632 96 G HN 0.541 nan 8.290 nan 0.000 0.511 97 V N 1.804 121.688 119.914 -0.051 0.000 2.599 97 V HA 0.402 4.525 4.120 0.004 0.000 0.300 97 V C 0.667 176.610 176.094 -0.253 0.000 1.034 97 V CA 0.464 62.681 62.300 -0.138 0.000 1.115 97 V CB 1.365 33.109 31.823 -0.130 0.000 0.934 97 V HN 0.547 nan 8.190 nan 0.000 0.485 98 L N 6.014 126.988 121.223 -0.415 0.000 2.287 98 L HA 0.731 5.074 4.340 0.004 0.000 0.287 98 L C -0.113 176.244 176.870 -0.854 0.000 1.022 98 L CA 0.866 55.309 54.840 -0.660 0.000 0.814 98 L CB 1.596 43.117 42.059 -0.897 0.000 1.217 98 L HN 0.700 nan 8.230 nan 0.000 0.420 99 S N 5.090 120.339 115.700 -0.751 0.000 2.564 99 S HA 0.686 5.159 4.470 0.004 0.000 0.274 99 S C -0.835 173.734 174.600 -0.052 0.000 1.124 99 S CA -0.863 57.057 58.200 -0.466 0.000 0.869 99 S CB 1.133 63.907 63.200 -0.710 0.000 1.105 99 S HN 0.562 nan 8.310 nan 0.000 0.472 100 M N 3.302 123.144 119.600 0.404 0.000 2.162 100 M HA 0.387 4.869 4.480 0.004 0.000 0.356 100 M C 0.587 177.311 176.300 0.706 0.000 1.303 100 M CA -0.287 55.307 55.300 0.490 0.000 1.116 100 M CB 0.295 33.063 32.600 0.280 0.000 1.632 100 M HN 0.808 nan 8.290 nan 0.000 0.469 101 A N 5.373 128.604 122.820 0.684 0.000 2.366 101 A HA 0.566 4.889 4.320 0.004 0.000 0.249 101 A C 0.276 178.102 177.584 0.404 0.000 1.084 101 A CA -0.375 52.032 52.037 0.616 0.000 0.794 101 A CB 0.368 19.605 19.000 0.395 0.000 1.034 101 A HN 1.022 nan 8.150 nan 0.000 0.491 102 N N -1.422 117.478 118.700 0.333 0.000 3.106 102 N HA 0.550 5.292 4.740 0.004 0.000 0.253 102 N C -0.763 174.809 175.510 0.103 0.000 1.506 102 N CA -0.243 52.888 53.050 0.134 0.000 0.876 102 N CB 1.563 40.057 38.487 0.012 0.000 1.452 102 N HN 0.674 nan 8.380 nan 0.000 0.542 103 A N -0.390 122.456 122.820 0.044 0.000 2.749 103 A HA 0.700 5.023 4.320 0.004 0.000 0.299 103 A C 0.622 178.216 177.584 0.015 0.000 1.105 103 A CA 0.215 52.275 52.037 0.038 0.000 0.987 103 A CB -0.775 18.243 19.000 0.030 0.000 1.180 103 A HN 1.411 nan 8.150 nan 0.000 0.528 104 G N -0.244 108.552 108.800 -0.006 0.000 2.408 104 G HA2 0.143 4.106 3.960 0.004 0.000 0.682 104 G HA3 0.143 4.106 3.960 0.004 0.000 0.682 104 G C -3.417 171.470 174.900 -0.021 0.000 1.303 104 G CA -0.850 44.242 45.100 -0.014 0.000 0.966 104 G HN 0.097 nan 8.290 nan 0.000 0.560 105 P HA 0.166 nan 4.420 nan 0.000 0.264 105 P C 0.198 177.501 177.300 0.005 0.000 1.183 105 P CA 0.648 63.765 63.100 0.028 0.000 0.763 105 P CB 0.132 31.857 31.700 0.042 0.000 0.807 106 N N 0.281 118.976 118.700 -0.010 0.000 2.738 106 N HA -0.141 4.601 4.740 0.004 0.000 0.249 106 N C -0.194 175.273 175.510 -0.071 0.000 1.047 106 N CA 1.498 54.515 53.050 -0.056 0.000 0.707 106 N CB -1.954 36.520 38.487 -0.022 0.000 0.937 106 N HN 0.583 nan 8.380 nan 0.000 0.545 107 T N -3.774 110.727 114.554 -0.089 0.000 3.415 107 T HA 0.155 4.507 4.350 0.004 0.000 0.282 107 T C 0.159 174.796 174.700 -0.105 0.000 1.007 107 T CA -0.653 61.406 62.100 -0.068 0.000 0.958 107 T CB 0.362 69.216 68.868 -0.024 0.000 1.171 107 T HN 0.051 nan 8.240 nan 0.000 0.500 108 N N 1.199 119.732 118.700 -0.279 0.000 2.492 108 N HA 0.402 5.145 4.740 0.004 0.000 0.262 108 N C 0.769 176.179 175.510 -0.166 0.000 1.202 108 N CA 0.445 53.265 53.050 -0.382 0.000 0.926 108 N CB 1.698 39.557 38.487 -1.047 0.000 1.078 108 N HN 0.575 nan 8.380 nan 0.000 0.454 109 G N 0.259 109.115 108.800 0.093 0.000 2.581 109 G HA2 0.034 3.997 3.960 0.004 0.000 0.194 109 G HA3 0.034 3.997 3.960 0.004 0.000 0.194 109 G C 0.557 175.673 174.900 0.359 0.000 1.814 109 G CA 0.101 45.343 45.100 0.235 0.000 0.745 109 G HN 0.547 nan 8.290 nan 0.000 0.802 110 S N -0.783 115.099 115.700 0.304 0.000 2.679 110 S HA 0.293 4.765 4.470 0.004 0.000 0.258 110 S C 0.495 175.477 174.600 0.636 0.000 1.068 110 S CA -0.172 58.322 58.200 0.490 0.000 1.115 110 S CB 0.290 63.788 63.200 0.497 0.000 1.078 110 S HN 0.367 nan 8.310 nan 0.000 0.603 111 Q N 1.351 121.394 119.800 0.405 0.000 2.332 111 Q HA 0.552 4.895 4.340 0.004 0.000 0.263 111 Q C -0.808 175.486 176.000 0.490 0.000 0.979 111 Q CA -0.133 55.880 55.803 0.351 0.000 0.885 111 Q CB 0.629 29.492 28.738 0.208 0.000 1.218 111 Q HN 0.660 nan 8.270 nan 0.000 0.405 112 F N -0.047 120.091 119.950 0.314 0.000 2.664 112 F HA 0.788 5.319 4.527 0.006 0.000 0.317 112 F C -1.377 174.604 175.800 0.303 0.000 1.108 112 F CA -1.656 56.547 58.000 0.338 0.000 0.957 112 F CB 1.133 40.373 39.000 0.400 0.000 1.365 112 F HN 0.408 nan 8.300 nan 0.000 0.475 113 F N -0.029 120.055 119.950 0.223 0.000 2.599 113 F HA 0.838 5.368 4.527 0.004 0.000 0.311 113 F C -1.791 174.088 175.800 0.132 0.000 1.076 113 F CA -1.958 56.067 58.000 0.041 0.000 0.937 113 F CB 1.441 40.369 39.000 -0.121 0.000 1.282 113 F HN 0.479 nan 8.300 nan 0.000 0.460 114 I N 2.743 123.455 120.570 0.238 0.000 2.362 114 I HA 0.347 4.520 4.170 0.004 0.000 0.289 114 I C -0.556 175.633 176.117 0.120 0.000 0.994 114 I CA -0.667 60.699 61.300 0.109 0.000 1.158 114 I CB 1.339 39.435 38.000 0.160 0.000 1.315 114 I HN 0.712 nan 8.210 nan 0.000 0.451 115 C N 3.544 122.897 119.300 0.088 0.000 2.652 115 C HA 0.206 4.669 4.460 0.004 0.000 0.412 115 C C 1.784 176.820 174.990 0.076 0.000 1.294 115 C CA -0.264 58.827 59.018 0.120 0.000 2.127 115 C CB 0.324 28.149 27.740 0.141 0.000 2.691 115 C HN 0.878 nan 8.230 nan 0.000 0.615 116 T N -1.326 113.282 114.554 0.090 0.000 3.044 116 T HA 0.386 4.739 4.350 0.004 0.000 0.260 116 T C -0.008 174.747 174.700 0.091 0.000 1.019 116 T CA 0.046 62.188 62.100 0.070 0.000 0.921 116 T CB -0.447 68.452 68.868 0.051 0.000 1.053 116 T HN 0.757 nan 8.240 nan 0.000 0.533 117 I N -3.365 117.282 120.570 0.129 0.000 3.195 117 I HA 0.586 4.758 4.170 0.004 0.000 0.313 117 I C -0.936 175.255 176.117 0.123 0.000 1.237 117 I CA -1.816 59.563 61.300 0.131 0.000 0.963 117 I CB 2.003 40.110 38.000 0.179 0.000 1.278 117 I HN -0.231 nan 8.210 nan 0.000 0.460 118 K N 1.825 122.288 120.400 0.105 0.000 2.412 118 K HA 0.243 4.566 4.320 0.004 0.000 0.284 118 K C -0.207 176.435 176.600 0.071 0.000 1.046 118 K CA 0.361 56.700 56.287 0.087 0.000 0.999 118 K CB 0.375 32.924 32.500 0.082 0.000 0.941 118 K HN 0.826 nan 8.250 nan 0.000 0.474 119 T N 1.343 115.856 114.554 -0.069 0.000 3.390 119 T HA 0.075 4.427 4.350 0.004 0.000 0.315 119 T C 0.499 174.848 174.700 -0.584 0.000 1.799 119 T CA -0.734 61.011 62.100 -0.591 0.000 1.553 119 T CB 0.336 68.768 68.868 -0.727 0.000 1.002 119 T HN 0.685 nan 8.240 nan 0.000 0.715 120 D N 1.426 121.744 120.400 -0.136 0.000 2.264 120 D HA -0.180 4.462 4.640 0.004 0.000 0.208 120 D C 1.477 177.770 176.300 -0.012 0.000 0.966 120 D CA 0.679 54.675 54.000 -0.006 0.000 0.864 120 D CB -0.576 40.286 40.800 0.103 0.000 0.933 120 D HN 0.837 nan 8.370 nan 0.000 0.499 121 W N 0.771 122.052 121.300 -0.033 0.000 2.611 121 W HA 0.175 4.836 4.660 0.003 0.000 0.251 121 W C 1.230 177.716 176.519 -0.054 0.000 1.265 121 W CA -0.042 57.275 57.345 -0.047 0.000 1.295 121 W CB -0.591 28.828 29.460 -0.069 0.000 1.129 121 W HN -0.087 nan 8.180 nan 0.000 0.630 122 L N 1.010 121.862 121.223 -0.618 0.000 2.558 122 L HA 0.086 4.428 4.340 0.004 0.000 0.225 122 L C 0.346 177.107 176.870 -0.182 0.000 1.128 122 L CA -0.013 54.529 54.840 -0.497 0.000 0.868 122 L CB -0.809 40.645 42.059 -1.008 0.000 1.006 122 L HN -0.224 nan 8.230 nan 0.000 0.454 123 D N 1.207 121.582 120.400 -0.041 0.000 2.493 123 D HA 0.210 4.853 4.640 0.004 0.000 0.240 123 D C 1.299 177.576 176.300 -0.040 0.000 1.142 123 D CA 1.319 55.406 54.000 0.146 0.000 0.872 123 D CB 1.035 41.910 40.800 0.125 0.000 1.173 123 D HN 0.263 nan 8.370 nan 0.000 0.467 124 G N 2.161 110.855 108.800 -0.175 0.000 2.184 124 G HA2 -0.377 3.585 3.960 0.004 0.000 0.264 124 G HA3 -0.377 3.585 3.960 0.004 0.000 0.264 124 G C 1.049 175.181 174.900 -1.280 0.000 0.975 124 G CA 0.687 45.294 45.100 -0.821 0.000 0.642 124 G HN 0.539 nan 8.290 nan 0.000 0.536 125 K N -1.094 118.975 120.400 -0.551 0.000 2.443 125 K HA 0.189 4.511 4.320 0.004 0.000 0.200 125 K C 0.381 176.955 176.600 -0.044 0.000 1.278 125 K CA -0.042 56.072 56.287 -0.289 0.000 0.925 125 K CB 0.584 33.044 32.500 -0.066 0.000 1.225 125 K HN 0.504 nan 8.250 nan 0.000 0.514 126 H N 0.563 119.833 119.070 0.332 0.000 2.495 126 H HA 0.248 4.806 4.556 0.004 0.000 0.348 126 H C -0.839 174.844 175.328 0.591 0.000 1.113 126 H CA -0.756 55.596 56.048 0.508 0.000 1.195 126 H CB 2.320 32.425 29.762 0.572 0.000 1.521 126 H HN -0.226 nan 8.280 nan 0.000 0.509 127 V N 4.435 124.642 119.914 0.489 0.000 2.405 127 V HA -0.000 4.122 4.120 0.004 0.000 0.264 127 V C 0.579 176.831 176.094 0.263 0.000 1.048 127 V CA -0.390 62.075 62.300 0.274 0.000 0.966 127 V CB 0.512 32.370 31.823 0.058 0.000 1.015 127 V HN 0.416 nan 8.190 nan 0.000 0.477 128 V N 7.048 127.025 119.914 0.105 0.000 2.614 128 V HA 0.207 4.330 4.120 0.004 0.000 0.291 128 V C 0.552 176.690 176.094 0.074 0.000 1.049 128 V CA 0.256 62.507 62.300 -0.082 0.000 1.038 128 V CB 0.652 32.290 31.823 -0.308 0.000 0.980 128 V HN 0.941 nan 8.190 nan 0.000 0.481 129 F N 1.547 121.405 119.950 -0.155 0.000 2.960 129 F HA 0.796 5.325 4.527 0.004 0.000 0.345 129 F C 0.385 176.095 175.800 -0.150 0.000 1.147 129 F CA 0.029 57.957 58.000 -0.120 0.000 1.099 129 F CB 0.136 39.085 39.000 -0.086 0.000 1.219 129 F HN 0.656 nan 8.300 nan 0.000 0.525 130 G N 0.367 108.848 108.800 -0.532 0.000 2.341 130 G HA2 0.480 4.442 3.960 0.004 0.000 0.299 130 G HA3 0.480 4.442 3.960 0.004 0.000 0.299 130 G C -2.109 172.618 174.900 -0.289 0.000 1.274 130 G CA -0.200 44.657 45.100 -0.404 0.000 0.853 130 G HN 0.801 nan 8.290 nan 0.000 0.493 131 H N -2.237 116.643 119.070 -0.316 0.000 3.003 131 H HA 0.560 5.119 4.556 0.004 0.000 0.327 131 H C -1.434 173.795 175.328 -0.165 0.000 1.353 131 H CA -0.691 55.216 56.048 -0.234 0.000 1.142 131 H CB 1.043 30.707 29.762 -0.163 0.000 1.864 131 H HN 0.594 nan 8.280 nan 0.000 0.529 132 V N 2.811 122.694 119.914 -0.053 0.000 2.446 132 V HA -0.035 4.088 4.120 0.004 0.000 0.276 132 V C 1.600 177.691 176.094 -0.006 0.000 1.030 132 V CA -0.186 62.081 62.300 -0.054 0.000 1.033 132 V CB 0.129 31.954 31.823 0.004 0.000 0.993 132 V HN 0.594 nan 8.190 nan 0.000 0.477 133 I N 2.791 123.303 120.570 -0.096 0.000 2.400 133 I HA 0.158 4.330 4.170 0.004 0.000 0.248 133 I C 1.032 177.154 176.117 0.007 0.000 1.109 133 I CA 1.151 62.426 61.300 -0.040 0.000 1.425 133 I CB -0.024 37.925 38.000 -0.085 0.000 1.094 133 I HN 0.754 nan 8.210 nan 0.000 0.425 134 E N -0.881 119.321 120.200 0.002 0.000 2.372 134 E HA 0.428 4.781 4.350 0.004 0.000 0.279 134 E C -0.226 176.384 176.600 0.017 0.000 0.946 134 E CA 0.242 56.649 56.400 0.012 0.000 0.769 134 E CB 1.952 31.657 29.700 0.009 0.000 1.230 134 E HN 0.202 nan 8.360 nan 0.000 0.442 135 G N 3.081 111.890 108.800 0.015 0.000 2.131 135 G HA2 -0.241 3.721 3.960 0.004 0.000 0.201 135 G HA3 -0.241 3.721 3.960 0.004 0.000 0.201 135 G C 0.517 175.421 174.900 0.007 0.000 1.000 135 G CA 0.345 45.455 45.100 0.016 0.000 0.680 135 G HN 0.479 nan 8.290 nan 0.000 0.514 136 M N 1.812 121.415 119.600 0.004 0.000 2.267 136 M HA 0.018 4.501 4.480 0.004 0.000 0.263 136 M C 2.321 178.610 176.300 -0.020 0.000 1.063 136 M CA 2.435 57.732 55.300 -0.005 0.000 1.090 136 M CB -0.360 32.240 32.600 0.001 0.000 1.392 136 M HN 0.513 nan 8.290 nan 0.000 0.422 137 D N -1.163 119.227 120.400 -0.017 0.000 2.144 137 D HA -0.137 4.506 4.640 0.004 0.000 0.199 137 D C 1.781 178.057 176.300 -0.040 0.000 0.984 137 D CA 1.536 55.520 54.000 -0.027 0.000 0.834 137 D CB -0.923 39.868 40.800 -0.015 0.000 0.955 137 D HN 0.323 nan 8.370 nan 0.000 0.465 138 V N 0.991 120.888 119.914 -0.028 0.000 2.358 138 V HA -0.206 3.916 4.120 0.004 0.000 0.246 138 V C 2.991 179.035 176.094 -0.083 0.000 1.047 138 V CA 1.233 63.512 62.300 -0.035 0.000 1.035 138 V CB -0.392 31.428 31.823 -0.004 0.000 0.658 138 V HN 0.105 nan 8.190 nan 0.000 0.452 139 V N -0.170 119.698 119.914 -0.076 0.000 2.343 139 V HA -0.229 3.894 4.120 0.004 0.000 0.247 139 V C 2.601 178.619 176.094 -0.127 0.000 1.051 139 V CA 1.711 63.946 62.300 -0.107 0.000 1.036 139 V CB -0.734 31.059 31.823 -0.049 0.000 0.654 139 V HN 0.471 nan 8.190 nan 0.000 0.451 140 K N -0.007 120.330 120.400 -0.104 0.000 2.097 140 K HA -0.112 4.211 4.320 0.004 0.000 0.206 140 K C 2.139 178.611 176.600 -0.214 0.000 1.049 140 K CA 0.955 57.167 56.287 -0.125 0.000 0.933 140 K CB -0.385 32.062 32.500 -0.090 0.000 0.717 140 K HN 0.352 nan 8.250 nan 0.000 0.442 141 K N 1.094 121.362 120.400 -0.220 0.000 2.002 141 K HA -0.042 4.280 4.320 0.004 0.000 0.209 141 K C 2.342 178.625 176.600 -0.529 0.000 1.048 141 K CA 1.016 57.085 56.287 -0.363 0.000 0.930 141 K CB -0.563 31.849 32.500 -0.147 0.000 0.714 141 K HN 0.165 nan 8.250 nan 0.000 0.438 142 I N 1.191 121.603 120.570 -0.264 0.000 2.163 142 I HA -0.297 3.875 4.170 0.004 0.000 0.243 142 I C 2.633 178.625 176.117 -0.209 0.000 1.085 142 I CA 1.386 62.569 61.300 -0.196 0.000 1.347 142 I CB -0.336 37.439 38.000 -0.376 0.000 1.044 142 I HN 0.324 nan 8.210 nan 0.000 0.408 143 E N 0.996 121.068 120.200 -0.214 0.000 2.097 143 E HA -0.299 4.054 4.350 0.004 0.000 0.196 143 E C 2.211 178.707 176.600 -0.173 0.000 1.000 143 E CA 1.994 58.307 56.400 -0.145 0.000 0.804 143 E CB -0.040 29.595 29.700 -0.109 0.000 0.740 143 E HN 0.553 nan 8.360 nan 0.000 0.454 144 S N -0.554 114.940 115.700 -0.344 0.000 2.474 144 S HA -0.106 4.367 4.470 0.004 0.000 0.235 144 S C 1.203 175.621 174.600 -0.304 0.000 0.997 144 S CA 0.552 58.523 58.200 -0.383 0.000 0.949 144 S CB -0.299 62.583 63.200 -0.530 0.000 0.766 144 S HN 0.250 nan 8.310 nan 0.000 0.517 145 F N 2.137 122.076 119.950 -0.020 0.000 2.660 145 F HA 0.519 5.050 4.527 0.007 0.000 0.302 145 F C 1.536 177.334 175.800 -0.003 0.000 1.103 145 F CA -1.202 56.792 58.000 -0.010 0.000 1.340 145 F CB -0.642 38.349 39.000 -0.015 0.000 1.048 145 F HN 0.269 nan 8.300 nan 0.000 0.551 146 G N -0.104 108.760 108.800 0.106 0.000 2.525 146 G HA2 0.538 4.501 3.960 0.004 0.000 0.287 146 G HA3 0.538 4.501 3.960 0.004 0.000 0.287 146 G C -0.471 174.471 174.900 0.070 0.000 1.350 146 G CA -0.007 45.139 45.100 0.077 0.000 1.039 146 G HN 0.245 nan 8.290 nan 0.000 0.513 147 S N -2.296 113.440 115.700 0.060 0.000 2.615 147 S HA 0.385 4.857 4.470 0.004 0.000 0.269 147 S C 0.716 175.349 174.600 0.055 0.000 1.161 147 S CA -0.567 57.665 58.200 0.054 0.000 0.817 147 S CB 1.873 65.104 63.200 0.053 0.000 1.131 147 S HN 0.503 nan 8.310 nan 0.000 0.467 148 K N 0.885 121.313 120.400 0.046 0.000 2.059 148 K HA -0.160 4.163 4.320 0.004 0.000 0.212 148 K C 2.122 178.751 176.600 0.049 0.000 1.050 148 K CA 2.225 58.538 56.287 0.043 0.000 0.927 148 K CB -0.638 31.877 32.500 0.026 0.000 0.714 148 K HN 0.790 nan 8.250 nan 0.000 0.447 149 S N -1.517 114.210 115.700 0.044 0.000 2.522 149 S HA 0.035 4.508 4.470 0.004 0.000 0.227 149 S C 1.389 176.020 174.600 0.052 0.000 0.986 149 S CA 1.015 59.242 58.200 0.044 0.000 0.929 149 S CB 0.329 63.552 63.200 0.038 0.000 0.769 149 S HN 0.526 nan 8.310 nan 0.000 0.529 150 G N 1.517 110.349 108.800 0.053 0.000 2.234 150 G HA2 -0.315 3.648 3.960 0.004 0.000 0.235 150 G HA3 -0.315 3.648 3.960 0.004 0.000 0.235 150 G C 0.181 175.107 174.900 0.042 0.000 0.997 150 G CA 0.034 45.158 45.100 0.041 0.000 0.623 150 G HN 0.800 nan 8.290 nan 0.000 0.514 151 R N 2.033 122.565 120.500 0.054 0.000 2.522 151 R HA 0.422 4.765 4.340 0.004 0.000 0.284 151 R C 0.885 177.225 176.300 0.068 0.000 1.032 151 R CA 0.766 56.903 56.100 0.061 0.000 1.049 151 R CB 0.120 30.453 30.300 0.054 0.000 0.956 151 R HN 0.385 nan 8.270 nan 0.000 0.422 152 T N 0.915 115.516 114.554 0.078 0.000 2.909 152 T HA 0.144 4.496 4.350 0.004 0.000 0.289 152 T C 1.122 175.865 174.700 0.072 0.000 1.005 152 T CA -0.355 61.800 62.100 0.092 0.000 1.084 152 T CB 1.694 70.627 68.868 0.109 0.000 0.975 152 T HN 0.662 nan 8.240 nan 0.000 0.509 153 S N 0.648 116.399 115.700 0.084 0.000 2.535 153 S HA 0.257 4.730 4.470 0.004 0.000 0.214 153 S C 0.405 174.978 174.600 -0.044 0.000 0.980 153 S CA -0.404 57.821 58.200 0.041 0.000 0.907 153 S CB -0.217 63.031 63.200 0.079 0.000 0.790 153 S HN 0.719 nan 8.310 nan 0.000 0.510 154 K N 0.821 121.168 120.400 -0.089 0.000 2.435 154 K HA 0.443 4.766 4.320 0.004 0.000 0.251 154 K C -1.394 175.158 176.600 -0.079 0.000 0.954 154 K CA -0.882 55.283 56.287 -0.203 0.000 0.820 154 K CB 1.694 33.844 32.500 -0.584 0.000 1.292 154 K HN -0.049 nan 8.250 nan 0.000 0.436 155 K N 2.758 123.119 120.400 -0.064 0.000 2.310 155 K HA 0.174 4.496 4.320 0.004 0.000 0.290 155 K C -0.633 175.984 176.600 0.029 0.000 1.077 155 K CA -0.137 56.152 56.287 0.003 0.000 0.922 155 K CB 0.205 32.705 32.500 -0.000 0.000 1.057 155 K HN 0.382 nan 8.250 nan 0.000 0.479 156 I N 6.177 126.807 120.570 0.100 0.000 2.307 156 I HA 0.261 4.433 4.170 0.004 0.000 0.289 156 I C -0.575 175.680 176.117 0.230 0.000 1.021 156 I CA -0.859 60.535 61.300 0.157 0.000 1.224 156 I CB 0.928 39.043 38.000 0.193 0.000 1.376 156 I HN 0.276 nan 8.210 nan 0.000 0.470 157 V N 7.324 127.355 119.914 0.195 0.000 2.540 157 V HA 0.433 4.555 4.120 0.004 0.000 0.302 157 V C 0.296 176.524 176.094 0.224 0.000 1.035 157 V CA -0.668 61.749 62.300 0.195 0.000 0.873 157 V CB 2.677 34.572 31.823 0.121 0.000 0.992 157 V HN 0.435 nan 8.190 nan 0.000 0.428 158 I N 4.541 125.259 120.570 0.248 0.000 2.329 158 I HA 0.089 4.261 4.170 0.004 0.000 0.295 158 I C 1.746 177.963 176.117 0.166 0.000 1.109 158 I CA 0.167 61.606 61.300 0.232 0.000 1.297 158 I CB 1.137 39.277 38.000 0.234 0.000 1.433 158 I HN 0.907 nan 8.210 nan 0.000 0.509 159 T N 0.693 115.335 114.554 0.146 0.000 2.942 159 T HA 0.053 4.405 4.350 0.004 0.000 0.265 159 T C 0.281 175.045 174.700 0.106 0.000 1.062 159 T CA 0.592 62.759 62.100 0.112 0.000 1.139 159 T CB -0.145 68.782 68.868 0.098 0.000 0.883 159 T HN 0.505 nan 8.240 nan 0.000 0.468 160 D N -0.391 120.086 120.400 0.129 0.000 2.661 160 D HA 0.635 5.278 4.640 0.004 0.000 0.228 160 D C -0.954 175.401 176.300 0.091 0.000 1.210 160 D CA -0.632 53.446 54.000 0.130 0.000 0.826 160 D CB 2.146 43.068 40.800 0.204 0.000 1.542 160 D HN 0.630 nan 8.370 nan 0.000 0.447 161 C N -0.143 119.102 119.300 -0.092 0.000 3.311 161 C HA 1.060 5.522 4.460 0.004 0.000 0.325 161 C C 0.090 174.612 174.990 -0.779 0.000 1.352 161 C CA -0.360 58.359 59.018 -0.499 0.000 1.308 161 C CB 1.037 28.636 27.740 -0.235 0.000 1.619 161 C HN 0.958 nan 8.230 nan 0.000 0.469 162 G N 0.151 108.248 108.800 -1.172 0.000 2.323 162 G HA2 0.484 4.447 3.960 0.004 0.000 0.291 162 G HA3 0.484 4.447 3.960 0.004 0.000 0.291 162 G C -2.350 172.320 174.900 -0.383 0.000 1.278 162 G CA -0.282 44.438 45.100 -0.633 0.000 0.860 162 G HN 1.126 nan 8.290 nan 0.000 0.504 163 Q N -0.399 119.383 119.800 -0.031 0.000 2.316 163 Q HA 0.668 5.011 4.340 0.004 0.000 0.264 163 Q C 0.238 176.347 176.000 0.182 0.000 0.987 163 Q CA -0.736 55.109 55.803 0.070 0.000 0.852 163 Q CB 1.662 30.408 28.738 0.014 0.000 1.287 163 Q HN 0.443 nan 8.270 nan 0.000 0.448 164 L N 1.600 122.933 121.223 0.182 0.000 2.253 164 L HA 0.219 4.562 4.340 0.004 0.000 0.205 164 L C 0.574 177.482 176.870 0.063 0.000 1.078 164 L CA 0.390 55.306 54.840 0.127 0.000 0.805 164 L CB 0.264 42.389 42.059 0.111 0.000 0.963 164 L HN 0.751 nan 8.230 nan 0.000 0.459 165 S N 0.000 115.732 115.700 0.053 0.000 2.498 165 S HA 0.000 4.473 4.470 0.004 0.000 0.327 165 S CA 0.000 58.218 58.200 0.030 0.000 1.107 165 S CB 0.000 63.213 63.200 0.021 0.000 0.593 165 S HN 0.000 nan 8.310 nan 0.000 0.517