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 2v47_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 K N 3.087 123.490 120.400 0.005 0.000 2.412 2 K HA 0.621 4.941 4.320 -0.000 0.000 0.281 2 K C -0.088 176.507 176.600 -0.008 0.000 1.027 2 K CA -0.132 56.155 56.287 -0.001 0.000 0.989 2 K CB 0.650 33.149 32.500 -0.001 0.000 0.935 2 K HN 0.549 nan 8.250 nan 0.000 0.475 3 V N 0.144 120.049 119.914 -0.015 0.000 3.000 3 V HA 0.456 4.576 4.120 -0.000 0.000 0.300 3 V C -0.199 175.876 176.094 -0.031 0.000 1.251 3 V CA -1.209 61.076 62.300 -0.025 0.000 0.972 3 V CB 1.372 33.174 31.823 -0.035 0.000 1.065 3 V HN 0.583 nan 8.190 nan 0.000 0.431 4 I N 3.610 124.160 120.570 -0.032 0.000 2.532 4 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 4 I C 0.206 176.295 176.117 -0.047 0.000 1.014 4 I CA -0.363 60.917 61.300 -0.033 0.000 1.340 4 I CB 1.253 39.235 38.000 -0.029 0.000 1.422 4 I HN 0.544 nan 8.210 nan 0.000 0.528 5 L N 4.590 125.785 121.223 -0.047 0.000 2.558 5 L HA 0.660 5.000 4.340 -0.000 0.000 0.260 5 L C -0.002 176.836 176.870 -0.054 0.000 1.130 5 L CA -0.725 54.079 54.840 -0.060 0.000 1.049 5 L CB 0.598 42.622 42.059 -0.058 0.000 1.758 5 L HN 0.569 nan 8.230 nan 0.000 0.555 6 L N -1.814 119.374 121.223 -0.058 0.000 3.405 6 L HA 0.241 4.581 4.340 -0.000 0.000 0.222 6 L C -0.660 176.183 176.870 -0.045 0.000 1.828 6 L CA -0.693 54.117 54.840 -0.050 0.000 1.858 6 L CB 0.167 42.191 42.059 -0.058 0.000 1.819 6 L HN 0.301 nan 8.230 nan 0.000 0.563 7 E N 3.888 124.060 120.200 -0.048 0.000 3.306 7 E HA -0.058 4.292 4.350 -0.000 0.000 0.230 7 E C -2.256 174.326 176.600 -0.031 0.000 0.992 7 E CA -0.473 55.905 56.400 -0.037 0.000 0.938 7 E CB -0.333 29.341 29.700 -0.043 0.000 0.904 7 E HN 0.031 nan 8.360 nan 0.000 0.568 8 P HA -0.167 nan 4.420 nan 0.000 0.257 8 P C -0.620 176.677 177.300 -0.005 0.000 1.153 8 P CA 0.859 63.950 63.100 -0.014 0.000 0.762 8 P CB 0.322 32.017 31.700 -0.008 0.000 0.743 9 L N 1.965 123.186 121.223 -0.003 0.000 2.330 9 L HA 0.422 4.762 4.340 -0.000 0.000 0.271 9 L C 1.014 177.901 176.870 0.027 0.000 1.013 9 L CA -1.264 53.587 54.840 0.017 0.000 0.816 9 L CB 1.195 43.261 42.059 0.012 0.000 1.287 9 L HN 0.282 nan 8.230 nan 0.000 0.435 10 E N 1.624 121.850 120.200 0.045 0.000 2.415 10 E HA -0.067 4.283 4.350 -0.000 0.000 0.262 10 E C 0.503 177.132 176.600 0.049 0.000 1.038 10 E CA 0.633 57.059 56.400 0.043 0.000 0.921 10 E CB 0.570 30.298 29.700 0.047 0.000 0.950 10 E HN 0.712 nan 8.360 nan 0.000 0.438 11 N N 1.765 120.488 118.700 0.038 0.000 2.884 11 N HA -0.263 4.477 4.740 -0.000 0.000 0.210 11 N C -0.546 174.983 175.510 0.032 0.000 0.941 11 N CA 2.168 55.242 53.050 0.039 0.000 1.131 11 N CB -1.368 37.153 38.487 0.057 0.000 0.965 11 N HN 0.409 nan 8.380 nan 0.000 0.591 12 L N -4.947 116.292 121.223 0.027 0.000 2.564 12 L HA 0.787 5.127 4.340 -0.000 0.000 0.259 12 L C 0.381 177.252 176.870 0.001 0.000 1.101 12 L CA -0.290 54.557 54.840 0.012 0.000 0.900 12 L CB 1.224 43.289 42.059 0.010 0.000 1.110 12 L HN 0.150 nan 8.230 nan 0.000 0.468 13 G N 0.055 108.856 108.800 0.000 0.000 3.443 13 G HA2 0.084 4.044 3.960 -0.000 0.000 0.252 13 G HA3 0.084 4.044 3.960 -0.000 0.000 0.252 13 G C -0.044 174.851 174.900 -0.009 0.000 1.015 13 G CA -0.148 44.949 45.100 -0.005 0.000 0.891 13 G HN 0.553 nan 8.290 nan 0.000 0.510 14 D N 3.277 123.673 120.400 -0.007 0.000 2.422 14 D HA 0.149 4.789 4.640 -0.000 0.000 0.263 14 D C 1.655 177.947 176.300 -0.014 0.000 1.334 14 D CA 0.217 54.211 54.000 -0.009 0.000 1.105 14 D CB 0.793 41.589 40.800 -0.007 0.000 1.107 14 D HN 0.314 nan 8.370 nan 0.000 0.522 15 V N 0.007 119.911 119.914 -0.017 0.000 3.413 15 V HA -0.093 4.027 4.120 -0.000 0.000 0.266 15 V C 1.482 177.563 176.094 -0.022 0.000 1.461 15 V CA -0.008 62.279 62.300 -0.022 0.000 1.470 15 V CB -0.494 31.317 31.823 -0.021 0.000 1.057 15 V HN 0.778 nan 8.190 nan 0.000 0.525 16 G N 1.273 110.058 108.800 -0.025 0.000 2.385 16 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.284 16 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.284 16 G C 0.031 174.919 174.900 -0.020 0.000 0.899 16 G CA 1.316 46.402 45.100 -0.023 0.000 1.204 16 G HN 1.357 nan 8.290 nan 0.000 0.486 17 Q N -1.724 118.063 119.800 -0.021 0.000 2.990 17 Q HA 0.763 5.103 4.340 -0.000 0.000 0.255 17 Q C -0.807 175.183 176.000 -0.018 0.000 1.040 17 Q CA -0.908 54.885 55.803 -0.017 0.000 0.897 17 Q CB 2.079 30.808 28.738 -0.015 0.000 1.429 17 Q HN 0.313 nan 8.270 nan 0.000 0.497 18 V N 1.296 121.202 119.914 -0.013 0.000 2.524 18 V HA 0.541 4.661 4.120 -0.000 0.000 0.297 18 V C -1.130 174.959 176.094 -0.008 0.000 1.035 18 V CA -0.582 61.711 62.300 -0.012 0.000 0.867 18 V CB 1.540 33.358 31.823 -0.009 0.000 1.004 18 V HN 0.485 nan 8.190 nan 0.000 0.426 19 V N 4.710 124.618 119.914 -0.010 0.000 2.888 19 V HA 0.677 4.797 4.120 -0.000 0.000 0.309 19 V C -1.528 174.566 176.094 0.001 0.000 1.114 19 V CA -0.537 61.761 62.300 -0.003 0.000 0.940 19 V CB 2.573 34.393 31.823 -0.005 0.000 1.021 19 V HN 1.017 nan 8.190 nan 0.000 0.426 20 D N 5.205 125.612 120.400 0.012 0.000 2.253 20 D HA 0.662 5.302 4.640 -0.000 0.000 0.249 20 D C -0.114 176.208 176.300 0.036 0.000 1.049 20 D CA -0.184 53.828 54.000 0.019 0.000 0.929 20 D CB 1.883 42.695 40.800 0.020 0.000 1.176 20 D HN 0.978 nan 8.370 nan 0.000 0.437 21 V N -2.826 117.116 119.914 0.047 0.000 3.253 21 V HA 0.509 4.629 4.120 -0.000 0.000 0.300 21 V C -0.810 175.335 176.094 0.085 0.000 1.398 21 V CA -1.485 60.867 62.300 0.087 0.000 1.067 21 V CB 1.025 32.914 31.823 0.110 0.000 1.102 21 V HN 0.486 nan 8.190 nan 0.000 0.455 22 K N 1.418 121.885 120.400 0.113 0.000 2.339 22 K HA 0.365 4.685 4.320 -0.000 0.000 0.286 22 K C -1.991 174.668 176.600 0.099 0.000 1.050 22 K CA -1.247 55.090 56.287 0.084 0.000 0.956 22 K CB 1.109 33.649 32.500 0.067 0.000 0.990 22 K HN 0.469 nan 8.250 nan 0.000 0.475 23 P HA -0.308 nan 4.420 nan 0.000 0.222 23 P C 1.221 178.571 177.300 0.083 0.000 1.154 23 P CA 1.649 64.786 63.100 0.061 0.000 0.874 23 P CB 0.147 31.872 31.700 0.042 0.000 0.787 24 G N -1.673 107.181 108.800 0.090 0.000 2.511 24 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.216 24 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.216 24 G C 1.509 176.522 174.900 0.188 0.000 1.218 24 G CA 0.774 45.935 45.100 0.102 0.000 0.788 24 G HN 0.282 nan 8.290 nan 0.000 0.560 25 Y N 1.601 121.928 120.300 0.045 0.000 2.139 25 Y HA -0.249 4.301 4.550 -0.000 0.000 0.282 25 Y C 3.074 179.038 175.900 0.107 0.000 1.179 25 Y CA 1.041 59.188 58.100 0.078 0.000 1.161 25 Y CB 0.015 38.515 38.460 0.066 0.000 0.970 25 Y HN 0.314 nan 8.280 nan 0.000 0.511 26 A N 0.381 123.309 122.820 0.180 0.000 1.826 26 A HA -0.190 4.130 4.320 -0.000 0.000 0.214 26 A C 2.139 179.764 177.584 0.067 0.000 1.212 26 A CA 1.349 53.416 52.037 0.049 0.000 0.605 26 A CB -0.916 18.097 19.000 0.023 0.000 0.861 26 A HN 0.454 nan 8.150 nan 0.000 0.447 27 R N -0.437 120.107 120.500 0.073 0.000 2.261 27 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 27 R C 0.871 177.217 176.300 0.076 0.000 1.141 27 R CA 1.756 57.892 56.100 0.060 0.000 1.001 27 R CB -0.135 30.197 30.300 0.053 0.000 0.866 27 R HN 0.610 nan 8.270 nan 0.000 0.468 28 N N -1.969 116.806 118.700 0.126 0.000 2.419 28 N HA -0.055 4.685 4.740 -0.000 0.000 0.216 28 N C 0.655 176.295 175.510 0.217 0.000 1.118 28 N CA 0.444 53.580 53.050 0.144 0.000 0.850 28 N CB 0.062 38.631 38.487 0.136 0.000 1.292 28 N HN 0.144 nan 8.380 nan 0.000 0.467 29 Y N 1.931 122.295 120.300 0.107 0.000 2.624 29 Y HA 0.320 4.870 4.550 -0.000 0.000 0.260 29 Y C 2.110 178.022 175.900 0.019 0.000 1.090 29 Y CA 0.280 58.442 58.100 0.103 0.000 1.347 29 Y CB -0.572 38.039 38.460 0.253 0.000 1.349 29 Y HN -0.250 nan 8.280 nan 0.000 0.502 30 L N 0.034 121.217 121.223 -0.067 0.000 1.956 30 L HA -0.264 4.076 4.340 -0.000 0.000 0.216 30 L C 2.372 179.135 176.870 -0.178 0.000 1.073 30 L CA 1.766 56.443 54.840 -0.272 0.000 0.762 30 L CB -1.170 40.734 42.059 -0.259 0.000 0.889 30 L HN 0.315 nan 8.230 nan 0.000 0.433 31 L N 0.235 121.409 121.223 -0.083 0.000 2.012 31 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 31 L C -0.135 176.702 176.870 -0.055 0.000 1.073 31 L CA 2.228 57.035 54.840 -0.056 0.000 0.748 31 L CB -1.554 40.494 42.059 -0.018 0.000 0.891 31 L HN 0.073 nan 8.230 nan 0.000 0.431 32 P HA -0.143 nan 4.420 nan 0.000 0.215 32 P C 0.568 177.831 177.300 -0.063 0.000 1.157 32 P CA 1.469 64.553 63.100 -0.027 0.000 0.863 32 P CB -0.065 31.645 31.700 0.015 0.000 0.787 33 R N -0.130 120.293 120.500 -0.127 0.000 3.298 33 R HA 0.260 4.600 4.340 -0.000 0.000 0.249 33 R C 0.679 176.886 176.300 -0.156 0.000 1.563 33 R CA 0.230 56.233 56.100 -0.161 0.000 1.378 33 R CB -1.095 29.032 30.300 -0.288 0.000 1.250 33 R HN 0.097 nan 8.270 nan 0.000 0.580 34 G N 1.372 110.105 108.800 -0.112 0.000 2.385 34 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.284 34 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.284 34 G C 0.418 175.251 174.900 -0.113 0.000 0.899 34 G CA 0.322 45.366 45.100 -0.094 0.000 1.204 34 G HN 0.474 nan 8.290 nan 0.000 0.486 35 L N -1.000 120.133 121.223 -0.149 0.000 3.016 35 L HA 0.616 4.956 4.340 -0.000 0.000 0.267 35 L C 1.013 177.805 176.870 -0.130 0.000 1.182 35 L CA 0.522 55.270 54.840 -0.153 0.000 0.997 35 L CB -0.072 41.849 42.059 -0.229 0.000 1.354 35 L HN 0.728 nan 8.230 nan 0.000 0.569 36 A N -0.619 122.134 122.820 -0.111 0.000 2.456 36 A HA 0.738 5.058 4.320 -0.000 0.000 0.294 36 A C -1.693 175.850 177.584 -0.069 0.000 1.057 36 A CA -0.429 51.555 52.037 -0.090 0.000 0.623 36 A CB 1.446 20.381 19.000 -0.109 0.000 1.338 36 A HN -0.228 nan 8.150 nan 0.000 0.464 37 V N -0.146 119.736 119.914 -0.053 0.000 3.178 37 V HA 0.455 4.575 4.120 -0.000 0.000 0.302 37 V C -0.991 175.085 176.094 -0.030 0.000 1.262 37 V CA -0.748 61.529 62.300 -0.039 0.000 1.030 37 V CB 1.880 33.684 31.823 -0.033 0.000 1.074 37 V HN 1.007 nan 8.190 nan 0.000 0.438 38 L N 1.920 123.130 121.223 -0.022 0.000 2.529 38 L HA 0.190 4.530 4.340 -0.000 0.000 0.287 38 L C 1.800 178.662 176.870 -0.013 0.000 1.241 38 L CA 1.225 56.057 54.840 -0.014 0.000 0.857 38 L CB -0.228 41.825 42.059 -0.010 0.000 1.113 38 L HN 0.868 nan 8.230 nan 0.000 0.504 39 A N 1.247 124.062 122.820 -0.009 0.000 2.186 39 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 39 A C 1.140 178.720 177.584 -0.007 0.000 1.159 39 A CA 0.973 53.005 52.037 -0.008 0.000 0.680 39 A CB -1.526 17.472 19.000 -0.004 0.000 0.787 39 A HN 0.944 nan 8.150 nan 0.000 0.467 40 T N -0.401 114.148 114.554 -0.007 0.000 2.240 40 T HA -0.150 4.200 4.350 -0.000 0.000 0.188 40 T C 0.594 175.290 174.700 -0.007 0.000 1.092 40 T CA 0.881 62.977 62.100 -0.007 0.000 1.595 40 T CB -0.423 68.440 68.868 -0.008 0.000 1.014 40 T HN 0.625 nan 8.240 nan 0.000 0.439 41 E N 1.915 122.112 120.200 -0.005 0.000 2.187 41 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 41 E C 2.205 178.802 176.600 -0.006 0.000 1.004 41 E CA 1.437 57.834 56.400 -0.005 0.000 0.813 41 E CB -0.213 29.485 29.700 -0.004 0.000 0.736 41 E HN 0.817 nan 8.360 nan 0.000 0.468 42 S N 1.254 116.951 115.700 -0.006 0.000 2.404 42 S HA -0.167 4.303 4.470 -0.000 0.000 0.216 42 S C 1.606 176.201 174.600 -0.008 0.000 1.039 42 S CA 1.429 59.625 58.200 -0.007 0.000 1.062 42 S CB -0.243 62.953 63.200 -0.006 0.000 1.046 42 S HN 0.228 nan 8.310 nan 0.000 0.415 43 N N 1.623 120.318 118.700 -0.009 0.000 2.513 43 N HA -0.076 4.664 4.740 -0.000 0.000 0.187 43 N C 1.531 177.034 175.510 -0.012 0.000 1.056 43 N CA 0.649 53.692 53.050 -0.012 0.000 0.907 43 N CB -0.551 37.927 38.487 -0.014 0.000 0.954 43 N HN 0.497 nan 8.380 nan 0.000 0.445 44 L N 0.619 121.836 121.223 -0.010 0.000 2.084 44 L HA -0.011 4.329 4.340 -0.000 0.000 0.202 44 L C 2.350 179.215 176.870 -0.009 0.000 1.074 44 L CA 1.066 55.900 54.840 -0.010 0.000 0.757 44 L CB -0.135 41.919 42.059 -0.008 0.000 0.918 44 L HN -0.051 nan 8.230 nan 0.000 0.444 45 K N 0.057 120.453 120.400 -0.008 0.000 2.025 45 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 45 K C 1.986 178.582 176.600 -0.008 0.000 1.049 45 K CA 1.276 57.559 56.287 -0.007 0.000 0.933 45 K CB -0.212 32.284 32.500 -0.006 0.000 0.714 45 K HN 0.413 nan 8.250 nan 0.000 0.438 46 A N 1.782 124.597 122.820 -0.008 0.000 1.917 46 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 46 A C 2.106 179.684 177.584 -0.010 0.000 1.182 46 A CA 1.717 53.748 52.037 -0.009 0.000 0.633 46 A CB -0.750 18.244 19.000 -0.009 0.000 0.819 46 A HN 0.454 nan 8.150 nan 0.000 0.448 47 L N -0.002 121.214 121.223 -0.011 0.000 1.976 47 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 47 L C 2.351 179.214 176.870 -0.011 0.000 1.071 47 L CA 2.939 57.772 54.840 -0.012 0.000 0.746 47 L CB -0.787 41.263 42.059 -0.014 0.000 0.890 47 L HN 0.519 nan 8.230 nan 0.000 0.432 48 E N 0.581 120.775 120.200 -0.010 0.000 2.132 48 E HA -0.349 4.001 4.350 -0.000 0.000 0.218 48 E C 1.839 178.434 176.600 -0.009 0.000 1.058 48 E CA 2.306 58.700 56.400 -0.009 0.000 0.882 48 E CB -0.555 29.141 29.700 -0.008 0.000 0.774 48 E HN 0.648 nan 8.360 nan 0.000 0.467 49 A N 0.781 123.596 122.820 -0.008 0.000 2.206 49 A HA -0.015 4.305 4.320 -0.000 0.000 0.211 49 A C 2.124 179.702 177.584 -0.009 0.000 1.158 49 A CA 0.658 52.690 52.037 -0.008 0.000 0.761 49 A CB -0.402 18.593 19.000 -0.007 0.000 0.801 49 A HN 0.176 nan 8.150 nan 0.000 0.473 50 R N -0.432 120.062 120.500 -0.010 0.000 2.313 50 R HA 0.088 4.428 4.340 -0.000 0.000 0.199 50 R C 0.813 177.105 176.300 -0.012 0.000 0.958 50 R CA 0.361 56.454 56.100 -0.011 0.000 1.047 50 R CB -0.051 30.241 30.300 -0.013 0.000 0.955 50 R HN 0.426 nan 8.270 nan 0.000 0.481 51 I N 0.538 121.101 120.570 -0.012 0.000 3.132 51 I HA -0.074 4.096 4.170 -0.000 0.000 0.255 51 I C 2.178 178.288 176.117 -0.011 0.000 1.118 51 I CA 0.808 62.100 61.300 -0.012 0.000 1.463 51 I CB -0.611 37.382 38.000 -0.012 0.000 1.356 51 I HN 0.134 nan 8.210 nan 0.000 0.463 52 R N 1.701 122.196 120.500 -0.010 0.000 2.193 52 R HA 0.038 4.378 4.340 -0.000 0.000 0.229 52 R C 1.491 177.785 176.300 -0.009 0.000 1.110 52 R CA 1.301 57.396 56.100 -0.009 0.000 0.988 52 R CB -0.583 29.712 30.300 -0.007 0.000 0.871 52 R HN 0.214 nan 8.270 nan 0.000 0.458 53 A N 0.646 123.460 122.820 -0.009 0.000 2.370 53 A HA 0.062 4.382 4.320 -0.000 0.000 0.238 53 A C 1.501 179.078 177.584 -0.010 0.000 1.289 53 A CA -0.021 52.010 52.037 -0.009 0.000 0.885 53 A CB 0.159 19.154 19.000 -0.008 0.000 0.961 53 A HN 0.430 nan 8.150 nan 0.000 0.499 54 Q N -1.883 117.910 119.800 -0.012 0.000 2.485 54 Q HA 0.174 4.514 4.340 -0.000 0.000 0.228 54 Q C 1.841 177.832 176.000 -0.016 0.000 0.763 54 Q CA 0.950 56.745 55.803 -0.014 0.000 0.959 54 Q CB -0.320 28.409 28.738 -0.016 0.000 1.314 54 Q HN 0.435 nan 8.270 nan 0.000 0.508 55 A N 2.673 125.484 122.820 -0.015 0.000 1.892 55 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 55 A C 1.962 179.538 177.584 -0.014 0.000 1.188 55 A CA 2.344 54.372 52.037 -0.015 0.000 0.631 55 A CB -0.516 18.477 19.000 -0.012 0.000 0.822 55 A HN 0.446 nan 8.150 nan 0.000 0.447 56 K N -1.325 119.068 120.400 -0.010 0.000 2.374 56 K HA 0.187 4.507 4.320 -0.000 0.000 0.196 56 K C 1.755 178.350 176.600 -0.008 0.000 1.023 56 K CA 0.261 56.544 56.287 -0.008 0.000 1.103 56 K CB 0.084 32.580 32.500 -0.006 0.000 0.848 56 K HN 0.356 nan 8.250 nan 0.000 0.528 57 R N 0.737 121.230 120.500 -0.011 0.000 2.140 57 R HA 0.122 4.462 4.340 -0.000 0.000 0.213 57 R C 1.927 178.220 176.300 -0.012 0.000 1.059 57 R CA 0.525 56.618 56.100 -0.010 0.000 1.000 57 R CB 0.080 30.373 30.300 -0.011 0.000 0.910 57 R HN 0.394 nan 8.270 nan 0.000 0.455 58 L N -0.247 120.966 121.223 -0.018 0.000 2.408 58 L HA 0.324 4.664 4.340 -0.000 0.000 0.215 58 L C 1.234 178.091 176.870 -0.022 0.000 1.081 58 L CA 0.515 55.340 54.840 -0.026 0.000 0.840 58 L CB 0.110 42.144 42.059 -0.042 0.000 1.002 58 L HN 0.037 nan 8.230 nan 0.000 0.468 59 A N -0.266 122.545 122.820 -0.015 0.000 2.305 59 A HA -0.022 4.298 4.320 -0.000 0.000 0.236 59 A C 1.298 178.885 177.584 0.006 0.000 1.392 59 A CA 0.688 52.723 52.037 -0.003 0.000 1.205 59 A CB -0.516 18.481 19.000 -0.004 0.000 0.881 59 A HN 0.564 nan 8.150 nan 0.000 0.558 60 E N -0.616 119.588 120.200 0.007 0.000 2.500 60 E HA 0.133 4.483 4.350 -0.000 0.000 0.217 60 E C 1.626 178.236 176.600 0.016 0.000 0.848 60 E CA 0.245 56.650 56.400 0.007 0.000 1.217 60 E CB 0.223 29.923 29.700 0.001 0.000 1.217 60 E HN 0.521 nan 8.360 nan 0.000 0.573 61 R N 0.223 120.740 120.500 0.028 0.000 2.313 61 R HA 0.160 4.500 4.340 -0.000 0.000 0.199 61 R C 1.557 177.946 176.300 0.148 0.000 0.958 61 R CA 0.479 56.614 56.100 0.057 0.000 1.047 61 R CB 0.316 30.641 30.300 0.041 0.000 0.955 61 R HN -0.142 nan 8.270 nan 0.000 0.481 62 K N -0.052 120.420 120.400 0.119 0.000 2.511 62 K HA 0.218 4.538 4.320 -0.000 0.000 0.206 62 K C 1.398 178.029 176.600 0.052 0.000 1.333 62 K CA 0.586 56.971 56.287 0.163 0.000 0.957 62 K CB 0.600 33.202 32.500 0.170 0.000 1.172 62 K HN 0.066 nan 8.250 nan 0.000 0.547 63 A N 0.943 123.780 122.820 0.027 0.000 1.970 63 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 63 A C 1.271 178.849 177.584 -0.010 0.000 1.170 63 A CA 0.899 52.940 52.037 0.006 0.000 0.645 63 A CB -0.042 18.961 19.000 0.004 0.000 0.816 63 A HN 0.143 nan 8.150 nan 0.000 0.447 64 E N -0.154 120.037 120.200 -0.015 0.000 2.354 64 E HA 0.497 4.847 4.350 -0.000 0.000 0.252 64 E C 0.433 176.992 176.600 -0.068 0.000 1.330 64 E CA 0.410 56.790 56.400 -0.034 0.000 1.658 64 E CB 0.218 29.901 29.700 -0.029 0.000 1.460 64 E HN 0.489 nan 8.360 nan 0.000 0.435 65 A N -0.089 122.687 122.820 -0.073 0.000 2.295 65 A HA 0.128 4.448 4.320 -0.000 0.000 0.193 65 A C 1.533 179.061 177.584 -0.093 0.000 1.512 65 A CA -0.185 51.777 52.037 -0.125 0.000 1.103 65 A CB 0.444 19.358 19.000 -0.144 0.000 1.331 65 A HN 0.039 nan 8.150 nan 0.000 0.501 66 E N 0.515 120.681 120.200 -0.055 0.000 2.299 66 E HA 0.029 4.379 4.350 -0.000 0.000 0.193 66 E C 1.714 178.297 176.600 -0.030 0.000 0.998 66 E CA 0.357 56.735 56.400 -0.036 0.000 0.851 66 E CB 0.036 29.724 29.700 -0.020 0.000 0.795 66 E HN 0.514 nan 8.360 nan 0.000 0.492 67 R N 0.149 120.629 120.500 -0.033 0.000 2.173 67 R HA 0.121 4.461 4.340 -0.000 0.000 0.208 67 R C 2.243 178.527 176.300 -0.027 0.000 1.035 67 R CA 0.257 56.343 56.100 -0.024 0.000 1.004 67 R CB 0.114 30.401 30.300 -0.021 0.000 0.917 67 R HN 0.074 nan 8.270 nan 0.000 0.462 68 L N 0.687 121.879 121.223 -0.052 0.000 2.554 68 L HA 0.095 4.435 4.340 -0.000 0.000 0.225 68 L C 2.067 178.909 176.870 -0.046 0.000 1.104 68 L CA 0.586 55.389 54.840 -0.062 0.000 0.866 68 L CB 0.121 42.095 42.059 -0.141 0.000 1.047 68 L HN -0.037 nan 8.230 nan 0.000 0.468 69 K N -0.218 120.156 120.400 -0.044 0.000 2.099 69 K HA -0.045 4.275 4.320 -0.000 0.000 0.203 69 K C 1.071 177.671 176.600 -0.000 0.000 1.047 69 K CA 0.641 56.914 56.287 -0.022 0.000 0.963 69 K CB 0.239 32.720 32.500 -0.031 0.000 0.759 69 K HN 0.175 nan 8.250 nan 0.000 0.451 70 E N 1.312 121.510 120.200 -0.003 0.000 2.428 70 E HA -0.077 4.273 4.350 -0.000 0.000 0.199 70 E C 1.308 177.916 176.600 0.014 0.000 1.172 70 E CA 0.551 56.954 56.400 0.005 0.000 0.941 70 E CB -0.141 29.559 29.700 0.001 0.000 1.001 70 E HN 0.620 nan 8.360 nan 0.000 0.501 71 I N -5.273 115.310 120.570 0.021 0.000 3.888 71 I HA 0.018 4.188 4.170 -0.000 0.000 0.268 71 I C 1.278 177.427 176.117 0.054 0.000 1.118 71 I CA -0.432 60.889 61.300 0.037 0.000 1.352 71 I CB -0.014 38.008 38.000 0.037 0.000 1.742 71 I HN -0.156 nan 8.210 nan 0.000 0.415 72 L N 1.988 123.247 121.223 0.061 0.000 2.549 72 L HA -0.032 4.308 4.340 -0.000 0.000 0.229 72 L C 2.215 179.128 176.870 0.071 0.000 1.158 72 L CA 1.627 56.519 54.840 0.085 0.000 0.842 72 L CB -1.288 40.857 42.059 0.143 0.000 0.952 72 L HN 0.517 nan 8.230 nan 0.000 0.452 73 E N 0.674 120.905 120.200 0.052 0.000 2.004 73 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 73 E C 1.705 178.327 176.600 0.037 0.000 0.987 73 E CA 1.388 57.813 56.400 0.041 0.000 0.822 73 E CB 0.073 29.790 29.700 0.029 0.000 0.779 73 E HN 0.365 nan 8.360 nan 0.000 0.458 74 N N 0.522 119.242 118.700 0.033 0.000 2.009 74 N HA -0.136 4.604 4.740 -0.000 0.000 0.195 74 N C 0.008 175.542 175.510 0.040 0.000 1.076 74 N CA 0.838 53.907 53.050 0.031 0.000 0.863 74 N CB -0.860 37.644 38.487 0.028 0.000 1.062 74 N HN 0.214 nan 8.380 nan 0.000 0.425 75 L N 2.416 123.670 121.223 0.052 0.000 2.908 75 L HA -0.097 4.243 4.340 -0.000 0.000 0.288 75 L C 0.963 177.870 176.870 0.062 0.000 1.067 75 L CA 0.309 55.194 54.840 0.074 0.000 1.021 75 L CB -1.131 40.994 42.059 0.110 0.000 1.453 75 L HN 0.505 nan 8.230 nan 0.000 0.448 76 T N 2.579 117.162 114.554 0.050 0.000 3.332 76 T HA 0.254 4.604 4.350 -0.000 0.000 0.367 76 T C 1.145 175.852 174.700 0.011 0.000 1.244 76 T CA 0.521 62.639 62.100 0.029 0.000 0.977 76 T CB 0.271 69.154 68.868 0.025 0.000 1.784 76 T HN 0.552 nan 8.240 nan 0.000 0.553 77 L N -1.275 119.948 121.223 -0.001 0.000 2.641 77 L HA 0.279 4.619 4.340 -0.000 0.000 0.207 77 L C 0.246 177.112 176.870 -0.008 0.000 1.049 77 L CA -0.066 54.753 54.840 -0.035 0.000 0.866 77 L CB -0.247 41.784 42.059 -0.047 0.000 1.264 77 L HN 0.838 nan 8.230 nan 0.000 0.483 78 T N 3.297 117.858 114.554 0.012 0.000 2.553 78 T HA -0.114 4.236 4.350 -0.000 0.000 0.502 78 T C -0.322 174.389 174.700 0.018 0.000 0.809 78 T CA 0.106 62.218 62.100 0.020 0.000 2.657 78 T CB -1.124 67.763 68.868 0.030 0.000 1.692 78 T HN 0.027 nan 8.240 nan 0.000 0.515 79 I N 3.656 124.238 120.570 0.021 0.000 2.365 79 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 79 I C -1.452 174.682 176.117 0.027 0.000 1.004 79 I CA -3.011 58.300 61.300 0.020 0.000 1.311 79 I CB 0.990 39.004 38.000 0.022 0.000 1.401 79 I HN 0.129 nan 8.210 nan 0.000 0.491 80 P HA 0.002 nan 4.420 nan 0.000 0.252 80 P C 0.280 177.601 177.300 0.036 0.000 1.265 80 P CA 0.078 63.195 63.100 0.028 0.000 0.775 80 P CB -0.051 31.663 31.700 0.024 0.000 1.128 81 V N 1.403 121.341 119.914 0.040 0.000 3.064 81 V HA -0.238 3.882 4.120 -0.000 0.000 0.276 81 V C 1.345 177.482 176.094 0.072 0.000 1.021 81 V CA 0.811 63.142 62.300 0.052 0.000 1.188 81 V CB -1.348 30.509 31.823 0.056 0.000 0.777 81 V HN 0.302 nan 8.190 nan 0.000 0.433 82 R N 3.923 124.467 120.500 0.073 0.000 2.842 82 R HA 0.309 4.649 4.340 -0.000 0.000 0.260 82 R C 0.427 176.845 176.300 0.198 0.000 1.495 82 R CA 0.661 56.815 56.100 0.090 0.000 1.024 82 R CB -0.254 30.076 30.300 0.049 0.000 1.147 82 R HN 0.850 nan 8.270 nan 0.000 0.553 83 A N 1.778 124.730 122.820 0.222 0.000 2.985 83 A HA 0.857 5.177 4.320 -0.000 0.000 0.248 83 A C -0.274 177.513 177.584 0.337 0.000 1.195 83 A CA -0.332 51.922 52.037 0.362 0.000 0.798 83 A CB 1.498 20.567 19.000 0.115 0.000 1.376 83 A HN 0.525 nan 8.150 nan 0.000 0.574 84 G N -0.703 108.223 108.800 0.211 0.000 3.163 84 G HA2 0.502 4.462 3.960 -0.000 0.000 0.266 84 G HA3 0.502 4.462 3.960 -0.000 0.000 0.266 84 G C -0.303 174.632 174.900 0.058 0.000 3.692 84 G CA 0.649 45.846 45.100 0.162 0.000 0.490 84 G HN 0.945 nan 8.290 nan 0.000 0.318 85 E N -0.640 119.566 120.200 0.010 0.000 2.778 85 E HA -0.237 4.113 4.350 -0.000 0.000 0.342 85 E C 1.684 178.251 176.600 -0.055 0.000 1.381 85 E CA 1.705 58.096 56.400 -0.014 0.000 1.173 85 E CB -1.723 27.979 29.700 0.004 0.000 1.757 85 E HN 0.871 nan 8.360 nan 0.000 0.557 86 T N 1.959 116.476 114.554 -0.061 0.000 3.942 86 T HA -0.046 4.304 4.350 -0.000 0.000 0.461 86 T C 0.841 175.455 174.700 -0.143 0.000 1.055 86 T CA 0.799 62.851 62.100 -0.080 0.000 1.139 86 T CB -0.144 68.687 68.868 -0.061 0.000 1.311 86 T HN 0.302 nan 8.240 nan 0.000 0.479 87 K N 1.717 122.028 120.400 -0.148 0.000 2.320 87 K HA 0.066 4.386 4.320 -0.000 0.000 0.273 87 K C 0.163 176.545 176.600 -0.364 0.000 1.146 87 K CA 0.128 56.307 56.287 -0.180 0.000 1.144 87 K CB -1.625 30.800 32.500 -0.124 0.000 0.878 87 K HN 0.409 nan 8.250 nan 0.000 0.458 88 I N 4.274 124.645 120.570 -0.332 0.000 3.515 88 I HA -0.314 3.856 4.170 -0.000 0.000 0.276 88 I C 0.914 176.707 176.117 -0.540 0.000 1.311 88 I CA 0.722 61.743 61.300 -0.466 0.000 1.319 88 I CB 0.165 38.066 38.000 -0.165 0.000 1.346 88 I HN 0.691 nan 8.210 nan 0.000 0.617 89 Y N 1.264 121.567 120.300 0.006 0.000 2.331 89 Y HA 0.212 4.762 4.550 -0.000 0.000 0.282 89 Y C 1.694 177.593 175.900 -0.001 0.000 1.140 89 Y CA 0.154 58.256 58.100 0.002 0.000 1.198 89 Y CB -0.603 37.858 38.460 0.002 0.000 1.159 89 Y HN 0.505 nan 8.280 nan 0.000 0.512 90 G N 1.400 110.308 108.800 0.179 0.000 3.058 90 G HA2 0.337 4.297 3.960 -0.000 0.000 0.316 90 G HA3 0.337 4.297 3.960 -0.000 0.000 0.316 90 G C -0.285 174.639 174.900 0.041 0.000 0.951 90 G CA -0.344 44.808 45.100 0.088 0.000 1.535 90 G HN 0.303 nan 8.290 nan 0.000 0.500 91 S N 0.236 115.945 115.700 0.016 0.000 2.605 91 S HA -0.181 4.289 4.470 -0.000 0.000 0.309 91 S C 0.704 175.292 174.600 -0.019 0.000 1.257 91 S CA -0.139 58.052 58.200 -0.014 0.000 1.033 91 S CB 1.209 64.394 63.200 -0.026 0.000 0.742 91 S HN 1.005 nan 8.310 nan 0.000 0.487 92 V N 4.438 124.327 119.914 -0.043 0.000 2.071 92 V HA 0.287 4.407 4.120 -0.000 0.000 0.254 92 V C 0.888 176.944 176.094 -0.063 0.000 1.456 92 V CA 0.165 62.435 62.300 -0.050 0.000 1.383 92 V CB -1.336 30.447 31.823 -0.066 0.000 1.433 92 V HN 1.160 nan 8.190 nan 0.000 0.499 93 T N 2.627 117.153 114.554 -0.047 0.000 2.898 93 T HA 0.438 4.788 4.350 -0.000 0.000 0.301 93 T C 1.430 176.098 174.700 -0.053 0.000 1.049 93 T CA -0.009 62.061 62.100 -0.050 0.000 1.095 93 T CB 1.670 70.517 68.868 -0.035 0.000 0.976 93 T HN 0.765 nan 8.240 nan 0.000 0.539 94 A N 1.403 124.185 122.820 -0.063 0.000 2.178 94 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 94 A C 2.112 179.666 177.584 -0.049 0.000 1.157 94 A CA 0.846 52.842 52.037 -0.070 0.000 0.689 94 A CB -0.735 18.213 19.000 -0.086 0.000 0.787 94 A HN 0.904 nan 8.150 nan 0.000 0.465 95 K N -0.156 120.222 120.400 -0.037 0.000 2.515 95 K HA -0.094 4.226 4.320 -0.000 0.000 0.196 95 K C 0.216 176.803 176.600 -0.022 0.000 1.038 95 K CA 1.193 57.465 56.287 -0.024 0.000 0.967 95 K CB 0.023 32.512 32.500 -0.018 0.000 0.780 95 K HN 0.613 nan 8.250 nan 0.000 0.483 96 D N -0.332 120.051 120.400 -0.029 0.000 2.504 96 D HA 0.054 4.694 4.640 -0.000 0.000 0.276 96 D C 1.886 178.165 176.300 -0.036 0.000 1.073 96 D CA 0.139 54.124 54.000 -0.025 0.000 0.905 96 D CB -0.121 40.668 40.800 -0.019 0.000 1.350 96 D HN 0.052 nan 8.370 nan 0.000 0.496 97 I N 2.251 122.790 120.570 -0.051 0.000 2.142 97 I HA -0.194 3.976 4.170 -0.000 0.000 0.240 97 I C 2.631 178.704 176.117 -0.073 0.000 1.078 97 I CA 1.513 62.772 61.300 -0.067 0.000 1.343 97 I CB -0.321 37.624 38.000 -0.092 0.000 1.046 97 I HN -0.080 nan 8.210 nan 0.000 0.405 98 A N -0.077 122.701 122.820 -0.071 0.000 2.014 98 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 98 A C 2.277 179.840 177.584 -0.035 0.000 1.163 98 A CA 1.372 53.376 52.037 -0.056 0.000 0.652 98 A CB -0.577 18.397 19.000 -0.044 0.000 0.808 98 A HN 0.487 nan 8.150 nan 0.000 0.449 99 E N -0.448 119.734 120.200 -0.031 0.000 2.347 99 E HA 0.037 4.387 4.350 -0.000 0.000 0.196 99 E C 1.143 177.730 176.600 -0.022 0.000 1.008 99 E CA 0.643 57.032 56.400 -0.018 0.000 0.852 99 E CB -0.067 29.625 29.700 -0.014 0.000 0.783 99 E HN 0.527 nan 8.360 nan 0.000 0.505 100 A N 0.254 123.050 122.820 -0.040 0.000 2.630 100 A HA 0.250 4.570 4.320 -0.000 0.000 0.290 100 A C 0.748 178.264 177.584 -0.113 0.000 1.267 100 A CA -0.243 51.763 52.037 -0.052 0.000 0.950 100 A CB 0.297 19.272 19.000 -0.043 0.000 1.144 100 A HN 0.279 nan 8.150 nan 0.000 0.527 101 L N -2.615 118.547 121.223 -0.102 0.000 2.437 101 L HA 0.292 4.632 4.340 -0.000 0.000 0.188 101 L C 2.069 178.907 176.870 -0.055 0.000 1.123 101 L CA 1.781 56.529 54.840 -0.153 0.000 0.981 101 L CB -0.526 41.471 42.059 -0.103 0.000 1.935 101 L HN 0.152 nan 8.230 nan 0.000 0.494 102 S N 0.408 116.102 115.700 -0.010 0.000 2.338 102 S HA -0.054 4.416 4.470 -0.000 0.000 0.218 102 S C 1.255 175.873 174.600 0.030 0.000 1.032 102 S CA 0.846 59.061 58.200 0.024 0.000 0.999 102 S CB -0.199 63.015 63.200 0.023 0.000 0.905 102 S HN 0.392 nan 8.310 nan 0.000 0.439 103 R N 1.332 121.841 120.500 0.016 0.000 4.792 103 R HA 0.239 4.579 4.340 -0.000 0.000 0.205 103 R C 0.797 177.116 176.300 0.031 0.000 1.875 103 R CA 0.050 56.164 56.100 0.023 0.000 1.588 103 R CB -0.037 30.271 30.300 0.013 0.000 1.401 103 R HN 0.565 nan 8.270 nan 0.000 0.834 104 Q N -1.223 118.613 119.800 0.060 0.000 2.200 104 Q HA 0.017 4.357 4.340 -0.000 0.000 0.162 104 Q C 0.541 176.716 176.000 0.292 0.000 0.680 104 Q CA -0.126 55.746 55.803 0.116 0.000 0.892 104 Q CB 0.620 29.368 28.738 0.017 0.000 1.178 104 Q HN 0.628 nan 8.270 nan 0.000 0.347 105 H N -0.894 118.186 119.070 0.017 0.000 2.893 105 H HA 0.301 4.857 4.556 -0.000 0.000 0.270 105 H C 0.227 175.566 175.328 0.018 0.000 1.095 105 H CA 0.132 56.191 56.048 0.018 0.000 1.186 105 H CB 1.568 31.343 29.762 0.021 0.000 1.562 105 H HN 0.501 nan 8.280 nan 0.000 0.536 106 G N 1.964 110.844 108.800 0.133 0.000 2.295 106 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.287 106 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.287 106 G C -0.218 174.730 174.900 0.079 0.000 1.055 106 G CA 0.474 45.622 45.100 0.080 0.000 0.922 106 G HN 0.202 nan 8.290 nan 0.000 0.503 107 V N -0.372 119.594 119.914 0.087 0.000 2.769 107 V HA 0.612 4.732 4.120 -0.000 0.000 0.312 107 V C 0.912 177.046 176.094 0.067 0.000 1.061 107 V CA -0.567 61.780 62.300 0.078 0.000 0.931 107 V CB 1.955 33.837 31.823 0.099 0.000 1.010 107 V HN 0.337 nan 8.190 nan 0.000 0.433 108 T N 5.465 120.056 114.554 0.062 0.000 2.867 108 T HA 0.370 4.720 4.350 -0.000 0.000 0.297 108 T C -0.195 174.582 174.700 0.129 0.000 0.989 108 T CA 0.529 62.671 62.100 0.069 0.000 1.159 108 T CB -0.404 68.488 68.868 0.040 0.000 0.928 108 T HN 0.564 nan 8.240 nan 0.000 0.538 109 I N 0.155 120.796 120.570 0.118 0.000 2.569 109 I HA 0.572 4.742 4.170 -0.000 0.000 0.296 109 I C -0.293 175.906 176.117 0.137 0.000 1.028 109 I CA -0.690 60.694 61.300 0.140 0.000 1.082 109 I CB 1.928 39.956 38.000 0.047 0.000 1.264 109 I HN 0.309 nan 8.210 nan 0.000 0.429 110 D N 6.563 127.061 120.400 0.164 0.000 2.634 110 D HA 0.268 4.908 4.640 -0.000 0.000 0.318 110 D C -2.235 174.078 176.300 0.020 0.000 1.226 110 D CA -1.602 52.476 54.000 0.129 0.000 0.899 110 D CB 1.063 42.030 40.800 0.278 0.000 1.025 110 D HN 0.419 nan 8.370 nan 0.000 0.501 111 P HA -0.080 nan 4.420 nan 0.000 0.191 111 P C 0.062 177.345 177.300 -0.030 0.000 1.337 111 P CA 0.619 63.696 63.100 -0.038 0.000 0.945 111 P CB 0.103 31.788 31.700 -0.024 0.000 1.664 112 K N -0.181 120.199 120.400 -0.032 0.000 3.132 112 K HA 0.079 4.399 4.320 -0.000 0.000 0.256 112 K C 0.708 177.300 176.600 -0.013 0.000 2.543 112 K CA -0.536 55.740 56.287 -0.018 0.000 1.546 112 K CB -0.042 32.461 32.500 0.005 0.000 2.799 112 K HN -0.060 nan 8.250 nan 0.000 0.477 113 R N 2.846 123.364 120.500 0.029 0.000 4.739 113 R HA 0.134 4.474 4.340 -0.000 0.000 0.203 113 R C 0.807 177.124 176.300 0.028 0.000 2.125 113 R CA 0.466 56.610 56.100 0.073 0.000 1.743 113 R CB -0.532 29.861 30.300 0.155 0.000 1.271 113 R HN 0.349 nan 8.270 nan 0.000 0.746 114 L N -1.108 120.056 121.223 -0.099 0.000 2.672 114 L HA 0.273 4.613 4.340 -0.000 0.000 0.236 114 L C 0.957 177.735 176.870 -0.154 0.000 1.092 114 L CA 0.311 54.997 54.840 -0.256 0.000 0.887 114 L CB 0.134 42.013 42.059 -0.300 0.000 1.168 114 L HN 0.273 nan 8.230 nan 0.000 0.502 115 A N 0.405 123.177 122.820 -0.079 0.000 3.462 115 A HA -0.179 4.141 4.320 -0.000 0.000 0.231 115 A C -0.052 177.492 177.584 -0.067 0.000 1.281 115 A CA 0.120 52.125 52.037 -0.053 0.000 1.268 115 A CB -1.958 17.017 19.000 -0.042 0.000 1.111 115 A HN 0.211 nan 8.150 nan 0.000 0.881 116 L N 1.556 122.729 121.223 -0.083 0.000 2.313 116 L HA 0.557 4.897 4.340 -0.000 0.000 0.282 116 L C 1.271 178.099 176.870 -0.069 0.000 1.092 116 L CA 1.016 55.802 54.840 -0.091 0.000 0.831 116 L CB 0.559 42.557 42.059 -0.102 0.000 1.159 116 L HN 0.478 nan 8.230 nan 0.000 0.442 117 E N 3.455 123.613 120.200 -0.069 0.000 2.201 117 E HA 0.161 4.511 4.350 -0.000 0.000 0.193 117 E C -0.074 176.493 176.600 -0.055 0.000 0.957 117 E CA 0.043 56.412 56.400 -0.052 0.000 0.858 117 E CB 0.406 30.080 29.700 -0.044 0.000 0.816 117 E HN 0.445 nan 8.360 nan 0.000 0.475 118 K N 0.547 120.903 120.400 -0.073 0.000 2.551 118 K HA 0.206 4.526 4.320 -0.000 0.000 0.269 118 K C -2.403 174.138 176.600 -0.097 0.000 0.949 118 K CA -2.019 54.226 56.287 -0.071 0.000 0.849 118 K CB 2.347 34.812 32.500 -0.059 0.000 1.411 118 K HN -0.198 nan 8.250 nan 0.000 0.432 119 P HA -0.120 nan 4.420 nan 0.000 0.231 119 P C 0.658 177.886 177.300 -0.120 0.000 1.154 119 P CA 1.001 64.046 63.100 -0.093 0.000 0.762 119 P CB 0.015 31.680 31.700 -0.059 0.000 0.790 120 I N -1.797 118.687 120.570 -0.143 0.000 4.875 120 I HA -0.458 3.712 4.170 -0.000 0.000 0.039 120 I C 0.870 176.937 176.117 -0.083 0.000 0.634 120 I CA 2.122 63.325 61.300 -0.162 0.000 0.354 120 I CB -1.826 36.007 38.000 -0.279 0.000 0.404 120 I HN 0.145 nan 8.210 nan 0.000 0.151 121 K N 1.133 121.492 120.400 -0.068 0.000 3.203 121 K HA -0.173 4.147 4.320 -0.000 0.000 0.270 121 K C -0.572 176.000 176.600 -0.047 0.000 1.132 121 K CA 1.398 57.657 56.287 -0.047 0.000 0.794 121 K CB -0.378 32.095 32.500 -0.045 0.000 1.270 121 K HN 0.483 nan 8.250 nan 0.000 0.491 122 E N 0.393 120.586 120.200 -0.012 0.000 2.472 122 E HA 0.187 4.537 4.350 -0.000 0.000 0.290 122 E C -1.623 175.032 176.600 0.092 0.000 1.059 122 E CA -0.647 55.756 56.400 0.006 0.000 0.861 122 E CB 0.993 30.701 29.700 0.014 0.000 1.213 122 E HN 0.213 nan 8.360 nan 0.000 0.425 123 L N 2.526 123.776 121.223 0.045 0.000 2.331 123 L HA 0.694 5.034 4.340 -0.000 0.000 0.278 123 L C 0.875 177.750 176.870 0.009 0.000 1.106 123 L CA 1.157 56.030 54.840 0.054 0.000 0.824 123 L CB 0.881 42.947 42.059 0.012 0.000 1.142 123 L HN 0.733 nan 8.230 nan 0.000 0.443 124 G N 3.213 111.966 108.800 -0.079 0.000 2.435 124 G HA2 0.280 4.240 3.960 -0.000 0.000 0.228 124 G HA3 0.280 4.240 3.960 -0.000 0.000 0.228 124 G C -1.666 172.882 174.900 -0.587 0.000 1.198 124 G CA -0.513 44.408 45.100 -0.298 0.000 0.948 124 G HN 0.306 nan 8.290 nan 0.000 0.487 125 E N -0.149 119.538 120.200 -0.855 0.000 2.272 125 E HA 0.640 4.990 4.350 -0.000 0.000 0.269 125 E C -1.674 174.385 176.600 -0.901 0.000 0.877 125 E CA -0.331 55.628 56.400 -0.734 0.000 0.755 125 E CB 2.194 31.705 29.700 -0.315 0.000 1.192 125 E HN 0.482 nan 8.360 nan 0.000 0.422 126 Y N -0.887 119.403 120.300 -0.017 0.000 2.638 126 Y HA 0.604 5.154 4.550 -0.000 0.000 0.339 126 Y C 0.035 175.924 175.900 -0.018 0.000 1.084 126 Y CA -1.132 56.956 58.100 -0.019 0.000 1.068 126 Y CB 1.670 40.115 38.460 -0.024 0.000 1.294 126 Y HN 0.092 nan 8.280 nan 0.000 0.480 127 V N 2.689 122.695 119.914 0.153 0.000 2.666 127 V HA 0.221 4.341 4.120 -0.000 0.000 0.269 127 V C -0.725 175.401 176.094 0.052 0.000 0.926 127 V CA -0.313 62.032 62.300 0.075 0.000 1.035 127 V CB -0.062 31.787 31.823 0.044 0.000 1.099 127 V HN 0.521 nan 8.190 nan 0.000 0.519 128 L N 1.107 122.351 121.223 0.036 0.000 2.490 128 L HA 0.671 5.011 4.340 -0.000 0.000 0.245 128 L C 0.814 177.682 176.870 -0.005 0.000 1.185 128 L CA 0.775 55.615 54.840 0.000 0.000 0.813 128 L CB 0.964 42.999 42.059 -0.039 0.000 1.233 128 L HN 0.484 nan 8.230 nan 0.000 0.489 129 T N -1.662 112.887 114.554 -0.008 0.000 2.916 129 T HA 0.434 4.784 4.350 -0.000 0.000 0.292 129 T C -1.294 173.427 174.700 0.034 0.000 1.064 129 T CA -0.401 61.712 62.100 0.020 0.000 1.011 129 T CB 0.538 69.426 68.868 0.033 0.000 1.152 129 T HN 0.211 nan 8.240 nan 0.000 0.510 130 Y N 3.210 123.492 120.300 -0.030 0.000 2.404 130 Y HA 0.425 4.975 4.550 -0.000 0.000 0.344 130 Y C 0.784 176.653 175.900 -0.051 0.000 0.995 130 Y CA -0.543 57.535 58.100 -0.037 0.000 1.201 130 Y CB 0.382 38.818 38.460 -0.040 0.000 1.151 130 Y HN 0.507 nan 8.280 nan 0.000 0.517 131 K N 6.682 127.225 120.400 0.239 0.000 2.098 131 K HA 0.374 4.694 4.320 -0.000 0.000 0.257 131 K C -2.122 174.539 176.600 0.103 0.000 0.999 131 K CA -1.477 54.882 56.287 0.120 0.000 0.924 131 K CB 0.593 33.148 32.500 0.092 0.000 1.028 131 K HN 0.390 nan 8.250 nan 0.000 0.466 132 P HA 0.168 nan 4.420 nan 0.000 0.320 132 P C -0.560 176.756 177.300 0.027 0.000 1.341 132 P CA -0.330 62.849 63.100 0.131 0.000 0.837 132 P CB -0.067 31.774 31.700 0.234 0.000 2.074 133 H N -1.678 117.401 119.070 0.016 0.000 1.452 133 H HA -0.204 4.352 4.556 -0.000 0.000 0.090 133 H C -1.716 173.618 175.328 0.011 0.000 1.173 133 H CA -0.114 55.940 56.048 0.010 0.000 1.901 133 H CB -3.086 26.678 29.762 0.003 0.000 2.257 133 H HN 0.144 nan 8.280 nan 0.000 0.961 134 P HA 0.041 nan 4.420 nan 0.000 0.262 134 P C -0.737 176.448 177.300 -0.192 0.000 1.182 134 P CA 1.044 64.071 63.100 -0.122 0.000 0.761 134 P CB 0.443 32.093 31.700 -0.082 0.000 0.795 135 E N 1.005 121.154 120.200 -0.085 0.000 2.266 135 E HA 0.391 4.741 4.350 -0.000 0.000 0.268 135 E C -1.095 175.500 176.600 -0.009 0.000 0.879 135 E CA -1.139 55.231 56.400 -0.051 0.000 0.762 135 E CB 2.585 32.281 29.700 -0.007 0.000 1.199 135 E HN 0.121 nan 8.360 nan 0.000 0.422 136 V N 4.163 124.092 119.914 0.024 0.000 2.304 136 V HA 0.308 4.428 4.120 -0.000 0.000 0.269 136 V C -2.434 173.723 176.094 0.104 0.000 1.036 136 V CA -2.214 60.118 62.300 0.054 0.000 0.840 136 V CB 0.934 32.783 31.823 0.043 0.000 1.036 136 V HN 0.485 nan 8.190 nan 0.000 0.466 137 P HA 0.286 nan 4.420 nan 0.000 0.274 137 P C 0.031 177.359 177.300 0.046 0.000 1.470 137 P CA -0.144 62.986 63.100 0.050 0.000 1.001 137 P CB 0.474 32.194 31.700 0.033 0.000 1.332 138 I N 3.032 123.629 120.570 0.045 0.000 2.598 138 I HA -0.005 4.165 4.170 -0.000 0.000 0.284 138 I C 1.323 177.455 176.117 0.024 0.000 1.140 138 I CA 0.285 61.604 61.300 0.033 0.000 1.420 138 I CB 0.429 38.433 38.000 0.007 0.000 1.387 138 I HN 0.257 nan 8.210 nan 0.000 0.553 139 Q N 7.205 127.022 119.800 0.028 0.000 2.337 139 Q HA 0.204 4.544 4.340 -0.000 0.000 0.255 139 Q C -1.351 174.669 176.000 0.033 0.000 0.997 139 Q CA -0.696 55.125 55.803 0.031 0.000 0.925 139 Q CB 1.231 29.982 28.738 0.022 0.000 1.212 139 Q HN 0.447 nan 8.270 nan 0.000 0.436 140 L N 4.731 125.990 121.223 0.059 0.000 2.307 140 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 140 L C -1.022 175.900 176.870 0.087 0.000 1.023 140 L CA -0.066 54.815 54.840 0.068 0.000 0.810 140 L CB 1.369 43.472 42.059 0.074 0.000 1.231 140 L HN 0.463 nan 8.230 nan 0.000 0.423 141 K N 3.988 124.418 120.400 0.050 0.000 2.203 141 K HA 0.738 5.058 4.320 -0.000 0.000 0.251 141 K C -1.294 175.335 176.600 0.049 0.000 0.944 141 K CA -0.944 55.359 56.287 0.026 0.000 0.829 141 K CB 2.321 34.823 32.500 0.004 0.000 1.125 141 K HN 0.451 nan 8.250 nan 0.000 0.430 142 V N 0.463 120.401 119.914 0.040 0.000 2.581 142 V HA 0.483 4.603 4.120 -0.000 0.000 0.303 142 V C -0.080 176.033 176.094 0.030 0.000 1.041 142 V CA -0.725 61.611 62.300 0.059 0.000 0.907 142 V CB 1.591 33.475 31.823 0.103 0.000 0.994 142 V HN 0.817 nan 8.190 nan 0.000 0.442 143 S N 1.852 117.573 115.700 0.036 0.000 2.851 143 S HA 0.915 5.385 4.470 -0.000 0.000 0.317 143 S C -1.264 173.359 174.600 0.039 0.000 1.144 143 S CA -0.466 57.752 58.200 0.029 0.000 0.862 143 S CB 2.106 65.322 63.200 0.026 0.000 1.259 143 S HN 0.564 nan 8.310 nan 0.000 0.564 144 V N 1.314 121.251 119.914 0.037 0.000 2.888 144 V HA 0.694 4.814 4.120 -0.000 0.000 0.309 144 V C -0.626 175.490 176.094 0.038 0.000 1.114 144 V CA -0.397 61.932 62.300 0.048 0.000 0.940 144 V CB 1.213 33.067 31.823 0.052 0.000 1.021 144 V HN 1.056 nan 8.190 nan 0.000 0.426 145 V N 1.389 121.326 119.914 0.039 0.000 3.729 145 V HA 0.210 4.330 4.120 -0.000 0.000 0.531 145 V C 0.095 176.201 176.094 0.021 0.000 0.682 145 V CA 0.523 62.839 62.300 0.025 0.000 2.092 145 V CB -1.162 30.673 31.823 0.021 0.000 2.495 145 V HN 2.458 nan 8.190 nan 0.000 0.517 146 A N 0.000 122.829 122.820 0.015 0.000 2.254 146 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486