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 2ph0_1_B DATA FIRST_RESID 2 DATA SEQUENCE TXTLNELLAT NPDGTLEDIA GKYNTSLFAV VEALPTAQCT LATGDRFDQV DATA SEQUENCE WDTIATWGEV TLISHTADAI LEFKSELPTG THRHGYFNLR GKNGLSGHIR DATA SEQUENCE ATSCQHIAFI ERKFXGXDTA SVVFFNANGA AXFKIFLGRD SHRQLLSAQV DATA SEQUENCE DAFRALASEL QP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.737 174.700 0.061 0.000 1.109 2 T CA 0.000 62.122 62.100 0.037 0.000 1.349 2 T CB 0.000 68.890 68.868 0.037 0.000 0.612 5 L N 1.800 122.740 121.223 -0.472 0.000 2.043 5 L HA -0.006 4.335 4.340 0.000 0.000 0.212 5 L C 2.304 178.963 176.870 -0.353 0.000 1.075 5 L CA 2.326 56.661 54.840 -0.841 0.000 0.752 5 L CB -1.032 40.493 42.059 -0.889 0.000 0.891 5 L HN 0.855 nan 8.230 nan 0.000 0.432 6 N N -0.324 118.241 118.700 -0.225 0.000 2.120 6 N HA -0.216 4.524 4.740 0.000 0.000 0.188 6 N C 1.702 177.159 175.510 -0.088 0.000 1.024 6 N CA 1.758 54.724 53.050 -0.139 0.000 0.852 6 N CB 0.039 38.463 38.487 -0.106 0.000 1.003 6 N HN 0.591 nan 8.380 nan 0.000 0.424 7 E N 0.422 120.585 120.200 -0.062 0.000 2.106 7 E HA -0.176 4.174 4.350 0.000 0.000 0.192 7 E C 1.978 178.574 176.600 -0.008 0.000 0.984 7 E CA 0.557 56.944 56.400 -0.022 0.000 0.806 7 E CB -0.073 29.627 29.700 0.001 0.000 0.750 7 E HN 0.218 nan 8.360 nan 0.000 0.458 8 L N 0.984 122.203 121.223 -0.007 0.000 2.017 8 L HA -0.146 4.194 4.340 0.000 0.000 0.208 8 L C 1.995 178.870 176.870 0.007 0.000 1.073 8 L CA 1.564 56.422 54.840 0.030 0.000 0.745 8 L CB -0.280 41.833 42.059 0.090 0.000 0.894 8 L HN 0.097 nan 8.230 nan 0.000 0.432 9 L N -0.402 120.801 121.223 -0.033 0.000 2.201 9 L HA -0.121 4.219 4.340 0.000 0.000 0.212 9 L C 2.550 179.412 176.870 -0.012 0.000 1.105 9 L CA 0.944 55.769 54.840 -0.026 0.000 0.775 9 L CB -0.902 41.120 42.059 -0.062 0.000 0.913 9 L HN 0.393 nan 8.230 nan 0.000 0.440 10 A N -0.142 122.668 122.820 -0.017 0.000 2.119 10 A HA -0.125 4.195 4.320 0.000 0.000 0.217 10 A C 2.212 179.798 177.584 0.003 0.000 1.153 10 A CA 1.586 53.618 52.037 -0.009 0.000 0.692 10 A CB -0.691 18.301 19.000 -0.014 0.000 0.799 10 A HN 0.498 nan 8.150 nan 0.000 0.458 11 T N -2.809 111.751 114.554 0.010 0.000 3.129 11 T HA 0.050 4.400 4.350 0.000 0.000 0.251 11 T C 0.304 175.017 174.700 0.022 0.000 1.117 11 T CA 0.190 62.300 62.100 0.017 0.000 1.034 11 T CB -0.589 68.293 68.868 0.023 0.000 0.968 11 T HN 0.442 nan 8.240 nan 0.000 0.526 12 N N 2.249 120.963 118.700 0.023 0.000 2.641 12 N HA -0.080 4.660 4.740 0.000 0.000 0.267 12 N C -2.558 172.979 175.510 0.045 0.000 1.087 12 N CA 0.695 53.765 53.050 0.033 0.000 0.731 12 N CB -1.017 37.488 38.487 0.030 0.000 0.886 12 N HN 0.500 nan 8.380 nan 0.000 0.547 13 P HA 0.144 nan 4.420 nan 0.000 0.271 13 P C 0.115 177.469 177.300 0.090 0.000 1.218 13 P CA 0.065 63.205 63.100 0.066 0.000 0.780 13 P CB 0.623 32.369 31.700 0.076 0.000 0.901 14 D N 0.099 120.549 120.400 0.083 0.000 2.424 14 D HA 0.233 4.873 4.640 0.000 0.000 0.220 14 D C 1.074 177.468 176.300 0.157 0.000 1.150 14 D CA -0.497 53.568 54.000 0.108 0.000 0.831 14 D CB -0.148 40.666 40.800 0.022 0.000 0.981 14 D HN 0.369 nan 8.370 nan 0.000 0.500 15 G N 0.007 108.919 108.800 0.187 0.000 2.543 15 G HA2 0.457 4.417 3.960 0.000 0.000 0.267 15 G HA3 0.457 4.417 3.960 0.000 0.000 0.267 15 G C 0.106 175.248 174.900 0.404 0.000 1.406 15 G CA -0.388 44.867 45.100 0.259 0.000 1.048 15 G HN 0.231 nan 8.290 nan 0.000 0.548 16 T N -1.217 113.544 114.554 0.346 0.000 2.910 16 T HA 0.304 4.654 4.350 0.000 0.000 0.293 16 T C 1.450 176.222 174.700 0.120 0.000 1.015 16 T CA -0.619 61.598 62.100 0.194 0.000 1.094 16 T CB 1.237 70.195 68.868 0.150 0.000 0.968 16 T HN 0.232 nan 8.240 nan 0.000 0.521 17 L N 0.679 121.941 121.223 0.065 0.000 2.291 17 L HA -0.001 4.339 4.340 0.000 0.000 0.214 17 L C 2.643 179.543 176.870 0.049 0.000 1.120 17 L CA 0.899 55.776 54.840 0.062 0.000 0.799 17 L CB -0.549 41.542 42.059 0.054 0.000 0.925 17 L HN 0.699 nan 8.230 nan 0.000 0.446 18 E N 0.321 120.523 120.200 0.004 0.000 2.077 18 E HA -0.205 4.145 4.350 0.000 0.000 0.193 18 E C 1.773 178.413 176.600 0.066 0.000 0.989 18 E CA 1.218 57.618 56.400 0.000 0.000 0.800 18 E CB -0.074 29.566 29.700 -0.100 0.000 0.746 18 E HN 0.365 nan 8.360 nan 0.000 0.452 19 D N -0.158 120.295 120.400 0.088 0.000 2.178 19 D HA -0.085 4.555 4.640 0.000 0.000 0.202 19 D C 1.902 178.266 176.300 0.107 0.000 0.974 19 D CA 0.706 54.766 54.000 0.099 0.000 0.841 19 D CB -0.032 40.833 40.800 0.108 0.000 0.953 19 D HN 0.242 nan 8.370 nan 0.000 0.478 20 I N 1.139 121.783 120.570 0.123 0.000 2.353 20 I HA -0.187 3.983 4.170 0.000 0.000 0.248 20 I C 2.499 178.746 176.117 0.215 0.000 1.119 20 I CA 0.669 62.076 61.300 0.179 0.000 1.417 20 I CB -0.146 37.943 38.000 0.148 0.000 1.078 20 I HN -0.097 nan 8.210 nan 0.000 0.421 21 A N 1.003 123.906 122.820 0.138 0.000 1.902 21 A HA -0.120 4.201 4.320 0.000 0.000 0.217 21 A C 2.431 180.095 177.584 0.133 0.000 1.181 21 A CA 1.914 54.029 52.037 0.129 0.000 0.623 21 A CB -1.356 17.700 19.000 0.093 0.000 0.818 21 A HN 0.449 nan 8.150 nan 0.000 0.443 22 G N -0.517 108.345 108.800 0.104 0.000 2.402 22 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 22 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 22 G C 1.610 176.537 174.900 0.046 0.000 1.162 22 G CA 1.104 46.249 45.100 0.075 0.000 0.777 22 G HN 0.576 nan 8.290 nan 0.000 0.539 23 K N -0.731 119.692 120.400 0.038 0.000 2.209 23 K HA -0.078 4.242 4.320 0.000 0.000 0.204 23 K C 1.195 177.643 176.600 -0.253 0.000 1.048 23 K CA 0.904 57.135 56.287 -0.092 0.000 0.940 23 K CB -0.188 32.257 32.500 -0.091 0.000 0.729 23 K HN 0.451 nan 8.250 nan 0.000 0.451 24 Y N 0.819 121.129 120.300 0.016 0.000 2.555 24 Y HA 0.212 4.763 4.550 0.000 0.000 0.259 24 Y C -0.173 175.734 175.900 0.012 0.000 1.179 24 Y CA -0.448 57.658 58.100 0.010 0.000 1.230 24 Y CB 0.363 38.825 38.460 0.002 0.000 1.146 24 Y HN 0.068 nan 8.280 nan 0.000 0.526 25 N N 1.323 120.080 118.700 0.095 0.000 2.714 25 N HA -0.214 4.526 4.740 0.000 0.000 0.252 25 N C 0.017 175.579 175.510 0.087 0.000 1.014 25 N CA 1.535 54.629 53.050 0.073 0.000 0.735 25 N CB -0.776 37.738 38.487 0.045 0.000 0.924 25 N HN 0.389 nan 8.380 nan 0.000 0.540 26 T N -1.937 112.678 114.554 0.102 0.000 2.716 26 T HA 0.534 4.884 4.350 0.000 0.000 0.286 26 T C -0.079 174.668 174.700 0.079 0.000 1.052 26 T CA 0.108 62.256 62.100 0.081 0.000 1.024 26 T CB 1.363 70.273 68.868 0.069 0.000 1.349 26 T HN 0.217 nan 8.240 nan 0.000 0.525 27 S N 0.751 116.495 115.700 0.072 0.000 2.645 27 S HA 0.390 4.860 4.470 0.000 0.000 0.266 27 S C 1.471 176.127 174.600 0.093 0.000 1.258 27 S CA -0.785 57.473 58.200 0.097 0.000 0.990 27 S CB 0.374 63.645 63.200 0.119 0.000 0.967 27 S HN 0.710 nan 8.310 nan 0.000 0.556 28 L N 0.059 121.374 121.223 0.154 0.000 2.093 28 L HA 0.013 4.353 4.340 0.000 0.000 0.208 28 L C 2.187 179.136 176.870 0.131 0.000 1.085 28 L CA 1.490 56.442 54.840 0.186 0.000 0.755 28 L CB -0.430 41.809 42.059 0.300 0.000 0.904 28 L HN 0.847 nan 8.230 nan 0.000 0.435 29 F N 0.695 120.569 119.950 -0.125 0.000 2.171 29 F HA -0.182 4.345 4.527 0.000 0.000 0.300 29 F C 2.344 177.919 175.800 -0.375 0.000 1.090 29 F CA 1.179 58.814 58.000 -0.608 0.000 1.293 29 F CB -0.420 38.136 39.000 -0.739 0.000 1.013 29 F HN 0.092 nan 8.300 nan 0.000 0.486 30 A N -0.173 122.488 122.820 -0.265 0.000 1.908 30 A HA -0.151 4.170 4.320 0.000 0.000 0.218 30 A C 2.329 179.717 177.584 -0.327 0.000 1.181 30 A CA 2.133 53.990 52.037 -0.299 0.000 0.627 30 A CB -1.379 17.555 19.000 -0.110 0.000 0.818 30 A HN 0.254 nan 8.150 nan 0.000 0.445 31 V N -0.477 119.308 119.914 -0.215 0.000 2.307 31 V HA -0.217 3.903 4.120 0.000 0.000 0.245 31 V C 2.555 178.518 176.094 -0.218 0.000 1.045 31 V CA 1.935 64.130 62.300 -0.175 0.000 1.024 31 V CB -0.826 30.959 31.823 -0.064 0.000 0.651 31 V HN 0.365 nan 8.190 nan 0.000 0.449 32 V N 0.094 119.853 119.914 -0.258 0.000 2.407 32 V HA -0.289 3.831 4.120 0.000 0.000 0.248 32 V C 2.452 178.315 176.094 -0.385 0.000 1.055 32 V CA 2.275 64.428 62.300 -0.245 0.000 1.049 32 V CB -0.612 31.121 31.823 -0.150 0.000 0.662 32 V HN 0.685 nan 8.190 nan 0.000 0.455 33 E N 0.263 120.048 120.200 -0.693 0.000 2.265 33 E HA -0.164 4.186 4.350 0.000 0.000 0.196 33 E C 1.920 178.302 176.600 -0.364 0.000 0.996 33 E CA 1.105 57.103 56.400 -0.669 0.000 0.832 33 E CB -0.105 29.003 29.700 -0.987 0.000 0.756 33 E HN 0.605 nan 8.360 nan 0.000 0.491 34 A N 0.325 122.962 122.820 -0.305 0.000 2.275 34 A HA 0.207 4.527 4.320 0.000 0.000 0.212 34 A C 0.752 178.245 177.584 -0.152 0.000 1.201 34 A CA -0.298 51.612 52.037 -0.211 0.000 0.843 34 A CB 0.015 18.884 19.000 -0.218 0.000 0.873 34 A HN 0.143 nan 8.150 nan 0.000 0.492 35 L N 0.698 121.838 121.223 -0.138 0.000 2.467 35 L HA 0.186 4.526 4.340 0.000 0.000 0.270 35 L C -2.139 174.695 176.870 -0.060 0.000 1.205 35 L CA -1.687 53.105 54.840 -0.079 0.000 0.828 35 L CB 0.140 42.169 42.059 -0.049 0.000 1.101 35 L HN 0.051 nan 8.230 nan 0.000 0.479 36 P HA -0.015 nan 4.420 nan 0.000 0.265 36 P C 0.621 177.912 177.300 -0.015 0.000 1.193 36 P CA -0.060 63.026 63.100 -0.025 0.000 0.765 36 P CB 0.604 32.297 31.700 -0.011 0.000 0.823 37 T N -0.229 114.315 114.554 -0.017 0.000 2.977 37 T HA -0.158 4.192 4.350 0.000 0.000 0.271 37 T C 1.575 176.281 174.700 0.010 0.000 1.105 37 T CA 1.061 63.157 62.100 -0.007 0.000 1.116 37 T CB -0.702 68.158 68.868 -0.012 0.000 0.878 37 T HN 0.333 nan 8.240 nan 0.000 0.509 38 A N 1.008 123.834 122.820 0.010 0.000 2.168 38 A HA 0.069 4.389 4.320 0.000 0.000 0.215 38 A C 2.174 179.781 177.584 0.037 0.000 1.152 38 A CA 0.870 52.919 52.037 0.019 0.000 0.716 38 A CB -0.382 18.625 19.000 0.013 0.000 0.794 38 A HN 0.656 nan 8.150 nan 0.000 0.465 39 Q N -2.578 117.246 119.800 0.040 0.000 2.246 39 Q HA 0.259 4.599 4.340 0.000 0.000 0.222 39 Q C -0.325 175.727 176.000 0.088 0.000 0.851 39 Q CA -0.041 55.799 55.803 0.062 0.000 0.945 39 Q CB 1.091 29.857 28.738 0.047 0.000 1.122 39 Q HN 0.528 nan 8.270 nan 0.000 0.508 40 C N 0.273 119.615 119.300 0.070 0.000 2.782 40 C HA 0.612 5.073 4.460 0.000 0.000 0.328 40 C C -1.039 173.994 174.990 0.071 0.000 1.145 40 C CA -0.181 58.889 59.018 0.086 0.000 1.358 40 C CB 1.546 29.311 27.740 0.042 0.000 1.841 40 C HN 0.141 nan 8.230 nan 0.000 0.477 41 T N 6.485 121.107 114.554 0.114 0.000 2.809 41 T HA 0.560 4.910 4.350 0.000 0.000 0.284 41 T C -0.627 174.160 174.700 0.144 0.000 0.992 41 T CA -0.248 61.900 62.100 0.079 0.000 0.957 41 T CB 0.971 69.844 68.868 0.008 0.000 0.942 41 T HN 0.599 nan 8.240 nan 0.000 0.439 42 L N 2.305 123.590 121.223 0.104 0.000 2.344 42 L HA 0.930 5.270 4.340 0.000 0.000 0.272 42 L C 0.204 177.164 176.870 0.149 0.000 1.035 42 L CA -0.903 54.027 54.840 0.151 0.000 0.807 42 L CB 1.430 43.561 42.059 0.119 0.000 1.237 42 L HN 0.749 nan 8.230 nan 0.000 0.442 43 A N 0.212 123.143 122.820 0.186 0.000 2.566 43 A HA 0.745 5.066 4.320 0.000 0.000 0.292 43 A C -0.442 177.233 177.584 0.150 0.000 1.112 43 A CA -0.526 51.599 52.037 0.145 0.000 0.707 43 A CB 1.676 20.766 19.000 0.151 0.000 1.302 43 A HN 0.670 nan 8.150 nan 0.000 0.409 44 T N -1.200 113.411 114.554 0.097 0.000 2.882 44 T HA 0.471 4.821 4.350 0.000 0.000 0.287 44 T C 1.322 176.033 174.700 0.019 0.000 1.014 44 T CA 0.228 62.350 62.100 0.038 0.000 1.049 44 T CB 1.220 70.090 68.868 0.004 0.000 1.001 44 T HN 1.462 nan 8.240 nan 0.000 0.525 45 G N 0.044 108.808 108.800 -0.060 0.000 2.498 45 G HA2 -0.157 3.803 3.960 0.000 0.000 0.219 45 G HA3 -0.157 3.803 3.960 0.000 0.000 0.219 45 G C 1.043 175.979 174.900 0.059 0.000 1.119 45 G CA 0.625 45.729 45.100 0.008 0.000 0.766 45 G HN 0.882 nan 8.290 nan 0.000 0.552 46 D N -0.016 120.394 120.400 0.016 0.000 2.309 46 D HA -0.050 4.590 4.640 0.000 0.000 0.212 46 D C 2.181 178.524 176.300 0.072 0.000 0.968 46 D CA 0.505 54.520 54.000 0.024 0.000 0.882 46 D CB 0.146 40.945 40.800 -0.003 0.000 0.918 46 D HN 0.068 nan 8.370 nan 0.000 0.503 47 R N -0.408 120.153 120.500 0.101 0.000 2.334 47 R HA 0.059 4.399 4.340 0.000 0.000 0.220 47 R C 1.360 177.756 176.300 0.160 0.000 0.917 47 R CA -0.248 55.916 56.100 0.108 0.000 1.073 47 R CB -0.977 29.375 30.300 0.086 0.000 1.056 47 R HN 0.306 nan 8.270 nan 0.000 0.506 48 F N 2.726 122.716 119.950 0.068 0.000 2.063 48 F HA -0.294 4.234 4.527 0.000 0.000 0.298 48 F C 1.416 177.270 175.800 0.089 0.000 1.109 48 F CA 1.991 60.067 58.000 0.128 0.000 1.212 48 F CB 0.155 39.193 39.000 0.063 0.000 0.973 48 F HN 0.003 nan 8.300 nan 0.000 0.480 49 D N -0.262 120.255 120.400 0.195 0.000 2.144 49 D HA -0.234 4.406 4.640 0.000 0.000 0.199 49 D C 2.176 178.496 176.300 0.033 0.000 0.984 49 D CA 1.422 55.457 54.000 0.060 0.000 0.834 49 D CB -0.679 40.220 40.800 0.165 0.000 0.955 49 D HN 0.519 nan 8.370 nan 0.000 0.465 50 Q N 0.718 120.550 119.800 0.054 0.000 2.050 50 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 50 Q C 2.219 178.230 176.000 0.017 0.000 0.980 50 Q CA 1.146 56.976 55.803 0.045 0.000 0.840 50 Q CB 0.147 28.916 28.738 0.052 0.000 0.898 50 Q HN 0.067 nan 8.270 nan 0.000 0.424 51 V N 0.228 120.148 119.914 0.011 0.000 2.270 51 V HA -0.251 3.869 4.120 0.000 0.000 0.245 51 V C 1.992 178.022 176.094 -0.107 0.000 1.043 51 V CA 1.886 64.184 62.300 -0.004 0.000 1.014 51 V CB -0.925 30.922 31.823 0.040 0.000 0.645 51 V HN 0.632 nan 8.190 nan 0.000 0.447 52 W N 1.233 122.315 121.300 -0.364 0.000 2.355 52 W HA -0.180 4.480 4.660 0.000 0.000 0.309 52 W C 2.247 178.617 176.519 -0.248 0.000 1.206 52 W CA 2.128 59.235 57.345 -0.397 0.000 1.284 52 W CB -0.429 28.621 29.460 -0.682 0.000 1.145 52 W HN 0.367 nan 8.180 nan 0.000 0.502 53 D N -0.299 120.154 120.400 0.088 0.000 2.123 53 D HA -0.170 4.470 4.640 0.000 0.000 0.196 53 D C 2.032 178.265 176.300 -0.112 0.000 0.992 53 D CA 2.411 56.450 54.000 0.065 0.000 0.833 53 D CB -0.560 40.302 40.800 0.102 0.000 0.954 53 D HN 0.144 nan 8.370 nan 0.000 0.455 54 T N 1.353 115.802 114.554 -0.175 0.000 2.701 54 T HA -0.070 4.280 4.350 0.000 0.000 0.263 54 T C 2.279 176.527 174.700 -0.753 0.000 1.040 54 T CA 0.572 62.522 62.100 -0.249 0.000 1.147 54 T CB -0.216 68.588 68.868 -0.105 0.000 0.865 54 T HN 0.164 nan 8.240 nan 0.000 0.426 55 I N 1.664 121.575 120.570 -1.099 0.000 2.335 55 I HA -0.153 4.017 4.170 0.000 0.000 0.251 55 I C 2.734 178.322 176.117 -0.882 0.000 1.129 55 I CA 0.870 61.193 61.300 -1.627 0.000 1.402 55 I CB -0.478 36.825 38.000 -1.163 0.000 1.069 55 I HN 0.172 nan 8.210 nan 0.000 0.424 56 A N 0.471 122.923 122.820 -0.614 0.000 2.259 56 A HA -0.146 4.174 4.320 0.000 0.000 0.212 56 A C 2.075 179.562 177.584 -0.161 0.000 1.178 56 A CA 1.853 53.687 52.037 -0.340 0.000 0.734 56 A CB -0.906 17.975 19.000 -0.197 0.000 0.774 56 A HN 0.555 nan 8.150 nan 0.000 0.481 57 T N -6.706 107.751 114.554 -0.161 0.000 3.044 57 T HA 0.089 4.439 4.350 0.000 0.000 0.260 57 T C 0.722 175.571 174.700 0.249 0.000 1.019 57 T CA -0.243 61.885 62.100 0.047 0.000 0.921 57 T CB -0.335 68.589 68.868 0.093 0.000 1.053 57 T HN 0.460 nan 8.240 nan 0.000 0.533 58 W N 2.510 123.809 121.300 -0.002 0.000 3.256 58 W HA 0.601 5.261 4.660 0.000 0.000 0.269 58 W C 1.513 178.040 176.519 0.013 0.000 1.310 58 W CA -0.294 57.060 57.345 0.015 0.000 1.673 58 W CB -0.923 28.555 29.460 0.030 0.000 1.115 58 W HN 0.673 nan 8.180 nan 0.000 0.686 59 G N 0.805 109.724 108.800 0.200 0.000 2.615 59 G HA2 -0.296 3.665 3.960 0.000 0.000 0.218 59 G HA3 -0.296 3.665 3.960 0.000 0.000 0.218 59 G C -0.375 174.590 174.900 0.109 0.000 1.339 59 G CA -0.511 44.663 45.100 0.124 0.000 0.884 59 G HN 0.122 nan 8.290 nan 0.000 0.559 60 E N -0.328 119.921 120.200 0.081 0.000 2.366 60 E HA 0.416 4.766 4.350 0.000 0.000 0.266 60 E C 0.831 177.486 176.600 0.091 0.000 1.015 60 E CA 0.064 56.504 56.400 0.066 0.000 0.906 60 E CB 0.464 30.186 29.700 0.037 0.000 0.979 60 E HN 1.381 nan 8.360 nan 0.000 0.443 61 V N 0.973 120.941 119.914 0.091 0.000 3.156 61 V HA 0.627 4.747 4.120 0.000 0.000 0.311 61 V C -0.392 175.771 176.094 0.114 0.000 1.208 61 V CA -0.922 61.453 62.300 0.125 0.000 1.063 61 V CB 2.100 34.008 31.823 0.141 0.000 1.098 61 V HN 0.575 nan 8.190 nan 0.000 0.452 62 T N 2.597 117.250 114.554 0.164 0.000 2.809 62 T HA 0.562 4.912 4.350 0.000 0.000 0.296 62 T C -0.628 174.215 174.700 0.238 0.000 1.015 62 T CA -0.045 62.155 62.100 0.167 0.000 0.954 62 T CB 0.868 69.818 68.868 0.137 0.000 0.950 62 T HN 0.826 nan 8.240 nan 0.000 0.450 63 L N 5.526 126.879 121.223 0.217 0.000 2.292 63 L HA 0.686 5.026 4.340 0.000 0.000 0.284 63 L C -1.089 175.931 176.870 0.251 0.000 1.065 63 L CA -0.515 54.461 54.840 0.225 0.000 0.806 63 L CB 0.389 42.532 42.059 0.140 0.000 1.175 63 L HN 0.613 nan 8.230 nan 0.000 0.431 64 I N 3.800 124.550 120.570 0.301 0.000 2.582 64 I HA 0.285 4.455 4.170 0.000 0.000 0.292 64 I C -0.554 175.734 176.117 0.285 0.000 1.066 64 I CA -0.453 61.008 61.300 0.268 0.000 1.053 64 I CB 2.213 40.386 38.000 0.289 0.000 1.241 64 I HN 0.511 nan 8.210 nan 0.000 0.421 65 S N 4.941 120.773 115.700 0.220 0.000 2.433 65 S HA 0.373 4.843 4.470 0.000 0.000 0.310 65 S C -0.964 173.759 174.600 0.206 0.000 1.097 65 S CA -0.379 57.953 58.200 0.220 0.000 1.103 65 S CB 0.266 63.561 63.200 0.158 0.000 0.992 65 S HN 0.567 nan 8.310 nan 0.000 0.469 66 H N 3.895 123.039 119.070 0.124 0.000 2.708 66 H HA 0.535 5.092 4.556 0.000 0.000 0.320 66 H C -0.278 175.103 175.328 0.088 0.000 0.991 66 H CA -0.047 56.059 56.048 0.096 0.000 1.243 66 H CB 1.009 30.827 29.762 0.094 0.000 1.446 66 H HN 0.804 nan 8.280 nan 0.000 0.502 67 T N 0.335 115.042 114.554 0.255 0.000 2.831 67 T HA 0.607 4.957 4.350 0.000 0.000 0.287 67 T C 1.198 175.998 174.700 0.167 0.000 1.070 67 T CA -0.252 61.987 62.100 0.231 0.000 1.010 67 T CB 1.305 70.252 68.868 0.132 0.000 1.264 67 T HN 0.345 nan 8.240 nan 0.000 0.532 68 A N 0.310 123.215 122.820 0.142 0.000 1.930 68 A HA 0.021 4.341 4.320 0.000 0.000 0.217 68 A C 1.758 179.376 177.584 0.056 0.000 1.175 68 A CA 1.632 53.733 52.037 0.106 0.000 0.627 68 A CB -0.889 18.168 19.000 0.094 0.000 0.815 68 A HN 0.868 nan 8.150 nan 0.000 0.443 69 D N -0.832 119.597 120.400 0.048 0.000 2.333 69 D HA 0.372 5.012 4.640 0.000 0.000 0.208 69 D C 0.487 176.794 176.300 0.010 0.000 0.984 69 D CA 1.193 55.210 54.000 0.029 0.000 0.873 69 D CB 0.332 41.152 40.800 0.034 0.000 0.935 69 D HN 0.414 nan 8.370 nan 0.000 0.521 70 A N 0.473 123.291 122.820 -0.003 0.000 2.555 70 A HA 0.545 4.865 4.320 0.000 0.000 0.297 70 A C -1.415 176.129 177.584 -0.067 0.000 1.060 70 A CA -0.616 51.407 52.037 -0.023 0.000 0.710 70 A CB 0.948 19.952 19.000 0.006 0.000 1.282 70 A HN 0.014 nan 8.150 nan 0.000 0.399 71 I N 2.941 123.446 120.570 -0.108 0.000 2.382 71 I HA 0.376 4.546 4.170 0.000 0.000 0.285 71 I C -0.893 175.202 176.117 -0.037 0.000 1.007 71 I CA -0.325 60.885 61.300 -0.151 0.000 1.142 71 I CB 1.321 39.153 38.000 -0.281 0.000 1.289 71 I HN 0.493 nan 8.210 nan 0.000 0.453 72 L N 6.933 128.170 121.223 0.023 0.000 2.313 72 L HA 0.532 4.872 4.340 0.000 0.000 0.283 72 L C -0.392 176.537 176.870 0.099 0.000 1.013 72 L CA -0.543 54.333 54.840 0.061 0.000 0.816 72 L CB 1.537 43.638 42.059 0.070 0.000 1.236 72 L HN 0.558 nan 8.230 nan 0.000 0.419 73 E N 3.134 123.395 120.200 0.103 0.000 2.222 73 E HA 0.539 4.889 4.350 0.000 0.000 0.267 73 E C -1.577 175.135 176.600 0.187 0.000 0.884 73 E CA -0.583 55.889 56.400 0.120 0.000 0.764 73 E CB 3.006 32.731 29.700 0.042 0.000 1.169 73 E HN 0.306 nan 8.360 nan 0.000 0.413 74 F N 2.075 122.046 119.950 0.035 0.000 2.585 74 F HA 0.317 4.844 4.527 0.000 0.000 0.319 74 F C -0.882 174.936 175.800 0.030 0.000 1.165 74 F CA -0.764 57.250 58.000 0.025 0.000 0.949 74 F CB 1.250 40.261 39.000 0.018 0.000 1.218 74 F HN 0.145 nan 8.300 nan 0.000 0.453 75 K N 5.025 125.170 120.400 -0.426 0.000 2.262 75 K HA 0.606 4.926 4.320 0.000 0.000 0.282 75 K C -0.787 175.673 176.600 -0.234 0.000 1.066 75 K CA -0.258 55.892 56.287 -0.228 0.000 0.901 75 K CB 1.299 33.677 32.500 -0.203 0.000 1.089 75 K HN 0.756 nan 8.250 nan 0.000 0.476 76 S N 0.785 116.496 115.700 0.017 0.000 2.656 76 S HA 0.103 4.573 4.470 0.000 0.000 0.265 76 S C -1.212 173.439 174.600 0.086 0.000 1.110 76 S CA -1.193 57.059 58.200 0.087 0.000 0.821 76 S CB 1.011 64.386 63.200 0.292 0.000 1.099 76 S HN 0.605 nan 8.310 nan 0.000 0.471 77 E N 0.209 120.451 120.200 0.070 0.000 2.338 77 E HA 0.350 4.700 4.350 0.000 0.000 0.272 77 E C -0.855 175.750 176.600 0.008 0.000 1.029 77 E CA -0.703 55.718 56.400 0.035 0.000 0.872 77 E CB 0.493 30.215 29.700 0.036 0.000 1.015 77 E HN 0.523 nan 8.360 nan 0.000 0.417 78 L N 7.891 129.064 121.223 -0.083 0.000 2.477 78 L HA 0.156 4.497 4.340 0.000 0.000 0.272 78 L C -2.030 174.806 176.870 -0.056 0.000 1.157 78 L CA -1.172 53.562 54.840 -0.177 0.000 0.889 78 L CB 0.428 42.163 42.059 -0.539 0.000 1.158 78 L HN 0.510 nan 8.230 nan 0.000 0.473 79 P HA 0.161 nan 4.420 nan 0.000 0.275 79 P C -0.715 176.751 177.300 0.276 0.000 1.228 79 P CA -0.467 62.704 63.100 0.118 0.000 0.786 79 P CB 0.521 32.261 31.700 0.067 0.000 0.927 80 T N -0.311 114.344 114.554 0.167 0.000 2.816 80 T HA 0.642 4.992 4.350 0.000 0.000 0.282 80 T C 0.556 175.250 174.700 -0.010 0.000 0.993 80 T CA -0.460 61.770 62.100 0.217 0.000 0.994 80 T CB 0.814 69.752 68.868 0.118 0.000 1.025 80 T HN 0.616 nan 8.240 nan 0.000 0.529 81 G N -0.998 107.694 108.800 -0.179 0.000 2.682 81 G HA2 0.586 4.546 3.960 0.000 0.000 0.290 81 G HA3 0.586 4.546 3.960 0.000 0.000 0.290 81 G C -1.250 173.282 174.900 -0.614 0.000 1.425 81 G CA -0.644 43.981 45.100 -0.792 0.000 0.807 81 G HN 0.905 nan 8.290 nan 0.000 0.482 82 T N -1.095 113.082 114.554 -0.628 0.000 2.906 82 T HA 0.569 4.919 4.350 0.000 0.000 0.295 82 T C -1.120 173.417 174.700 -0.272 0.000 1.061 82 T CA -0.661 61.269 62.100 -0.283 0.000 1.000 82 T CB 1.136 69.922 68.868 -0.136 0.000 1.103 82 T HN 0.436 nan 8.240 nan 0.000 0.486 83 H N 3.042 122.156 119.070 0.073 0.000 2.502 83 H HA 0.601 5.157 4.556 0.000 0.000 0.327 83 H C 0.307 175.632 175.328 -0.006 0.000 1.099 83 H CA -0.371 55.731 56.048 0.091 0.000 1.323 83 H CB 1.122 30.955 29.762 0.119 0.000 1.450 83 H HN 0.545 nan 8.280 nan 0.000 0.502 84 R N 1.475 122.042 120.500 0.112 0.000 2.647 84 R HA 0.095 4.436 4.340 0.000 0.000 0.260 84 R C -0.850 175.439 176.300 -0.019 0.000 1.154 84 R CA -0.476 55.568 56.100 -0.094 0.000 1.029 84 R CB 0.488 30.662 30.300 -0.209 0.000 1.262 84 R HN 1.019 nan 8.270 nan 0.000 0.437 85 H N 2.330 121.455 119.070 0.091 0.000 2.899 85 H HA -0.210 4.346 4.556 0.000 0.000 0.282 85 H C 0.901 176.321 175.328 0.153 0.000 1.198 85 H CA 1.382 57.485 56.048 0.091 0.000 1.140 85 H CB -0.880 28.918 29.762 0.059 0.000 1.317 85 H HN 1.137 nan 8.280 nan 0.000 0.375 86 G N -1.918 107.001 108.800 0.199 0.000 2.175 86 G HA2 -0.312 3.649 3.960 0.000 0.000 0.244 86 G HA3 -0.312 3.649 3.960 0.000 0.000 0.244 86 G C -0.291 174.620 174.900 0.017 0.000 0.982 86 G CA 0.289 45.449 45.100 0.100 0.000 0.641 86 G HN 0.472 nan 8.290 nan 0.000 0.527 87 Y N -1.071 119.294 120.300 0.108 0.000 2.499 87 Y HA 0.656 5.206 4.550 0.000 0.000 0.347 87 Y C -0.263 175.748 175.900 0.184 0.000 0.987 87 Y CA -1.594 56.577 58.100 0.118 0.000 1.044 87 Y CB 1.562 40.068 38.460 0.077 0.000 1.245 87 Y HN 0.127 nan 8.280 nan 0.000 0.461 88 F N 4.888 124.878 119.950 0.066 0.000 2.350 88 F HA 0.417 4.944 4.527 0.000 0.000 0.365 88 F C -0.563 175.159 175.800 -0.129 0.000 1.122 88 F CA -0.932 56.950 58.000 -0.196 0.000 1.139 88 F CB 0.137 38.934 39.000 -0.339 0.000 1.220 88 F HN 0.389 nan 8.300 nan 0.000 0.499 89 N N 7.836 126.283 118.700 -0.421 0.000 2.426 89 N HA 0.308 5.048 4.740 0.000 0.000 0.275 89 N C -0.694 174.438 175.510 -0.629 0.000 1.019 89 N CA -0.350 52.494 53.050 -0.344 0.000 0.941 89 N CB 1.935 40.381 38.487 -0.068 0.000 1.123 89 N HN 0.564 nan 8.380 nan 0.000 0.486 90 L N 1.475 122.355 121.223 -0.572 0.000 2.350 90 L HA 0.428 4.768 4.340 0.000 0.000 0.275 90 L C 1.003 177.694 176.870 -0.298 0.000 1.099 90 L CA -0.479 54.090 54.840 -0.453 0.000 0.808 90 L CB 0.992 42.853 42.059 -0.330 0.000 1.149 90 L HN 0.329 nan 8.230 nan 0.000 0.442 91 R N 1.617 121.994 120.500 -0.204 0.000 2.477 91 R HA 0.366 4.706 4.340 0.000 0.000 0.285 91 R C -0.212 176.039 176.300 -0.082 0.000 1.415 91 R CA -0.272 55.748 56.100 -0.133 0.000 1.446 91 R CB 0.847 31.081 30.300 -0.110 0.000 1.110 91 R HN 0.832 nan 8.270 nan 0.000 0.590 92 G N 0.176 108.925 108.800 -0.085 0.000 2.448 92 G HA2 0.429 4.390 3.960 0.000 0.000 0.285 92 G HA3 0.429 4.390 3.960 0.000 0.000 0.285 92 G C 0.129 175.009 174.900 -0.033 0.000 1.176 92 G CA -0.245 44.827 45.100 -0.047 0.000 0.852 92 G HN 0.475 nan 8.290 nan 0.000 0.530 93 K N -0.138 120.260 120.400 -0.004 0.000 2.619 93 K HA 0.305 4.625 4.320 0.000 0.000 0.201 93 K C 0.570 177.189 176.600 0.030 0.000 1.090 93 K CA -0.317 55.974 56.287 0.005 0.000 1.063 93 K CB -0.062 32.442 32.500 0.006 0.000 0.810 93 K HN 0.475 nan 8.250 nan 0.000 0.506 94 N N -0.140 118.591 118.700 0.052 0.000 2.305 94 N HA 0.192 4.933 4.740 0.000 0.000 0.248 94 N C 0.885 176.514 175.510 0.198 0.000 1.290 94 N CA 0.737 53.853 53.050 0.110 0.000 0.873 94 N CB 1.592 40.153 38.487 0.123 0.000 1.261 94 N HN 0.569 nan 8.380 nan 0.000 0.504 95 G N 0.854 109.709 108.800 0.092 0.000 2.213 95 G HA2 -0.236 3.724 3.960 0.000 0.000 0.226 95 G HA3 -0.236 3.724 3.960 0.000 0.000 0.226 95 G C -0.286 174.408 174.900 -0.343 0.000 0.992 95 G CA -0.056 45.068 45.100 0.040 0.000 0.632 95 G HN 0.271 nan 8.290 nan 0.000 0.511 96 L N 2.424 123.472 121.223 -0.292 0.000 2.287 96 L HA 0.851 5.192 4.340 0.000 0.000 0.287 96 L C 0.261 176.996 176.870 -0.225 0.000 1.022 96 L CA 0.120 54.704 54.840 -0.428 0.000 0.814 96 L CB 1.715 43.602 42.059 -0.286 0.000 1.217 96 L HN 0.827 nan 8.230 nan 0.000 0.420 97 S N 2.665 118.214 115.700 -0.251 0.000 2.819 97 S HA 1.066 5.536 4.470 0.000 0.000 0.299 97 S C -0.264 174.165 174.600 -0.284 0.000 1.192 97 S CA -0.241 57.818 58.200 -0.234 0.000 0.847 97 S CB 1.341 64.411 63.200 -0.217 0.000 1.224 97 S HN 1.552 nan 8.310 nan 0.000 0.537 98 G N -0.320 108.227 108.800 -0.422 0.000 2.357 98 G HA2 0.368 4.329 3.960 0.000 0.000 0.289 98 G HA3 0.368 4.329 3.960 0.000 0.000 0.289 98 G C -2.246 172.180 174.900 -0.790 0.000 1.302 98 G CA -0.914 43.892 45.100 -0.491 0.000 0.936 98 G HN 1.032 nan 8.290 nan 0.000 0.513 99 H N -0.596 118.425 119.070 -0.081 0.000 2.782 99 H HA 0.533 5.089 4.556 0.000 0.000 0.347 99 H C -0.752 174.661 175.328 0.142 0.000 1.038 99 H CA -0.374 55.682 56.048 0.014 0.000 1.255 99 H CB 1.750 31.495 29.762 -0.027 0.000 1.623 99 H HN 0.471 nan 8.280 nan 0.000 0.525 100 I N 2.472 123.163 120.570 0.202 0.000 2.378 100 I HA 0.238 4.408 4.170 0.000 0.000 0.291 100 I C 0.706 176.774 176.117 -0.082 0.000 0.992 100 I CA -0.612 60.735 61.300 0.078 0.000 1.154 100 I CB 1.830 39.806 38.000 -0.040 0.000 1.315 100 I HN 0.256 nan 8.210 nan 0.000 0.448 101 R N 4.753 125.077 120.500 -0.293 0.000 2.421 101 R HA 0.213 4.554 4.340 0.000 0.000 0.305 101 R C 1.116 177.130 176.300 -0.476 0.000 1.039 101 R CA 0.276 55.933 56.100 -0.738 0.000 1.003 101 R CB 0.940 30.873 30.300 -0.613 0.000 0.959 101 R HN 0.899 nan 8.270 nan 0.000 0.427 102 A N 3.284 125.848 122.820 -0.427 0.000 1.873 102 A HA -0.196 4.124 4.320 0.000 0.000 0.218 102 A C 2.016 179.410 177.584 -0.317 0.000 1.193 102 A CA 2.261 54.100 52.037 -0.330 0.000 0.629 102 A CB -0.737 18.133 19.000 -0.216 0.000 0.826 102 A HN 0.803 nan 8.150 nan 0.000 0.447 103 T N -1.188 113.209 114.554 -0.261 0.000 3.118 103 T HA 0.017 4.368 4.350 0.000 0.000 0.260 103 T C 1.852 176.440 174.700 -0.188 0.000 1.139 103 T CA 1.351 63.332 62.100 -0.199 0.000 1.085 103 T CB -0.446 68.329 68.868 -0.155 0.000 0.934 103 T HN 0.425 nan 8.240 nan 0.000 0.518 104 S N 0.171 115.742 115.700 -0.214 0.000 2.371 104 S HA 0.012 4.482 4.470 0.000 0.000 0.224 104 S C 1.236 175.753 174.600 -0.138 0.000 1.029 104 S CA 0.291 58.396 58.200 -0.159 0.000 0.978 104 S CB -0.374 62.741 63.200 -0.141 0.000 0.833 104 S HN 0.699 nan 8.310 nan 0.000 0.466 105 C N 3.515 122.712 119.300 -0.171 0.000 2.624 105 C HA 0.256 4.716 4.460 0.000 0.000 0.397 105 C C 1.355 176.276 174.990 -0.115 0.000 1.331 105 C CA -0.317 58.653 59.018 -0.081 0.000 1.716 105 C CB -0.469 27.286 27.740 0.025 0.000 2.452 105 C HN 0.403 nan 8.230 nan 0.000 0.586 106 Q N 2.770 122.462 119.800 -0.180 0.000 2.353 106 Q HA 0.273 4.613 4.340 0.000 0.000 0.240 106 Q C 0.058 175.625 176.000 -0.722 0.000 0.868 106 Q CA 0.862 56.404 55.803 -0.435 0.000 0.944 106 Q CB 0.347 28.767 28.738 -0.529 0.000 1.104 106 Q HN 0.811 nan 8.270 nan 0.000 0.531 107 H N -0.886 118.120 119.070 -0.107 0.000 2.996 107 H HA 0.514 5.070 4.556 0.000 0.000 0.368 107 H C -0.658 174.748 175.328 0.130 0.000 1.185 107 H CA -0.548 55.438 56.048 -0.103 0.000 1.160 107 H CB 1.917 31.317 29.762 -0.602 0.000 1.820 107 H HN -0.089 nan 8.280 nan 0.000 0.547 108 I N 1.276 121.981 120.570 0.224 0.000 2.582 108 I HA 0.571 4.741 4.170 0.000 0.000 0.292 108 I C -0.468 175.709 176.117 0.100 0.000 1.066 108 I CA -0.826 60.467 61.300 -0.012 0.000 1.053 108 I CB 2.160 40.027 38.000 -0.222 0.000 1.241 108 I HN 0.560 nan 8.210 nan 0.000 0.421 109 A N 5.571 128.392 122.820 0.001 0.000 2.393 109 A HA 0.826 5.146 4.320 0.000 0.000 0.306 109 A C -1.471 176.014 177.584 -0.165 0.000 1.050 109 A CA -0.331 51.767 52.037 0.102 0.000 0.724 109 A CB 0.904 20.098 19.000 0.323 0.000 1.248 109 A HN 0.496 nan 8.150 nan 0.000 0.424 110 F N 2.191 122.113 119.950 -0.047 0.000 2.361 110 F HA 0.534 5.062 4.527 0.000 0.000 0.364 110 F C 0.031 175.932 175.800 0.169 0.000 1.117 110 F CA -0.292 57.675 58.000 -0.056 0.000 1.071 110 F CB 1.338 40.116 39.000 -0.370 0.000 1.188 110 F HN 0.330 nan 8.300 nan 0.000 0.464 111 I N 3.366 124.161 120.570 0.375 0.000 2.406 111 I HA 0.347 4.517 4.170 0.000 0.000 0.290 111 I C -0.606 175.638 176.117 0.212 0.000 0.999 111 I CA -0.604 60.840 61.300 0.239 0.000 1.124 111 I CB 1.819 39.884 38.000 0.109 0.000 1.289 111 I HN 0.493 nan 8.210 nan 0.000 0.441 112 E N 7.477 127.771 120.200 0.158 0.000 2.186 112 E HA 0.483 4.833 4.350 0.000 0.000 0.255 112 E C -0.953 175.688 176.600 0.067 0.000 0.881 112 E CA -0.700 55.739 56.400 0.065 0.000 0.752 112 E CB 1.662 31.399 29.700 0.061 0.000 1.176 112 E HN 0.574 nan 8.360 nan 0.000 0.421 113 R N 1.231 121.775 120.500 0.073 0.000 2.752 113 R HA 0.498 4.838 4.340 0.000 0.000 0.271 113 R C -0.975 175.396 176.300 0.118 0.000 1.026 113 R CA -1.126 55.028 56.100 0.090 0.000 0.901 113 R CB 1.446 31.807 30.300 0.102 0.000 1.243 113 R HN 0.033 nan 8.270 nan 0.000 0.463 114 K N 0.542 121.013 120.400 0.119 0.000 2.144 114 K HA 0.392 4.713 4.320 0.000 0.000 0.270 114 K C -1.206 175.533 176.600 0.231 0.000 1.005 114 K CA -0.352 56.017 56.287 0.137 0.000 0.932 114 K CB 0.841 33.388 32.500 0.080 0.000 1.021 114 K HN 0.367 nan 8.250 nan 0.000 0.462 120 T N -1.646 112.964 114.554 0.094 0.000 2.906 120 T HA 0.900 5.251 4.350 0.000 0.000 0.295 120 T C -1.038 173.679 174.700 0.028 0.000 1.061 120 T CA -0.826 61.354 62.100 0.133 0.000 1.000 120 T CB 2.319 71.355 68.868 0.280 0.000 1.103 120 T HN 0.471 nan 8.240 nan 0.000 0.486 121 A N 1.872 124.665 122.820 -0.045 0.000 2.375 121 A HA 0.824 5.144 4.320 0.000 0.000 0.295 121 A C -0.140 177.284 177.584 -0.267 0.000 1.066 121 A CA -0.675 51.158 52.037 -0.341 0.000 0.722 121 A CB 1.115 19.635 19.000 -0.801 0.000 1.206 121 A HN 1.634 nan 8.150 nan 0.000 0.435 122 S N 0.516 116.106 115.700 -0.183 0.000 2.595 122 S HA 0.807 5.277 4.470 0.000 0.000 0.281 122 S C -1.017 173.571 174.600 -0.020 0.000 1.117 122 S CA -0.742 57.252 58.200 -0.344 0.000 0.873 122 S CB 1.692 64.175 63.200 -1.195 0.000 1.108 122 S HN 0.991 nan 8.310 nan 0.000 0.477 123 V N 1.961 121.770 119.914 -0.175 0.000 2.378 123 V HA 0.525 4.645 4.120 0.000 0.000 0.288 123 V C -0.678 175.170 176.094 -0.410 0.000 1.016 123 V CA -0.594 61.427 62.300 -0.466 0.000 0.840 123 V CB 1.285 32.776 31.823 -0.553 0.000 0.994 123 V HN 0.821 nan 8.190 nan 0.000 0.431 124 V N 5.487 125.092 119.914 -0.514 0.000 2.435 124 V HA 0.533 4.653 4.120 0.000 0.000 0.290 124 V C -0.573 175.066 176.094 -0.758 0.000 1.030 124 V CA -0.514 61.474 62.300 -0.520 0.000 0.881 124 V CB 1.551 33.047 31.823 -0.545 0.000 0.983 124 V HN 0.669 nan 8.190 nan 0.000 0.445 125 F N 4.480 124.009 119.950 -0.702 0.000 2.411 125 F HA 0.664 5.191 4.527 0.000 0.000 0.352 125 F C -0.209 175.214 175.800 -0.628 0.000 1.123 125 F CA -0.414 57.249 58.000 -0.562 0.000 1.044 125 F CB 1.115 39.682 39.000 -0.721 0.000 1.135 125 F HN 0.305 nan 8.300 nan 0.000 0.461 126 F N 2.136 122.074 119.950 -0.020 0.000 2.492 126 F HA 0.410 4.938 4.527 0.000 0.000 0.327 126 F C 0.278 176.035 175.800 -0.071 0.000 1.079 126 F CA -1.093 56.889 58.000 -0.030 0.000 0.967 126 F CB 1.220 40.206 39.000 -0.024 0.000 1.169 126 F HN 0.444 nan 8.300 nan 0.000 0.472 127 N N 1.066 119.848 118.700 0.137 0.000 2.476 127 N HA 0.443 5.183 4.740 0.000 0.000 0.287 127 N C 0.652 176.168 175.510 0.010 0.000 1.262 127 N CA -0.256 52.813 53.050 0.033 0.000 0.980 127 N CB 0.056 38.559 38.487 0.027 0.000 1.163 127 N HN 0.593 nan 8.380 nan 0.000 0.592 128 A N -0.578 122.224 122.820 -0.031 0.000 2.019 128 A HA -0.146 4.174 4.320 0.000 0.000 0.219 128 A C 1.404 178.993 177.584 0.008 0.000 1.164 128 A CA 1.103 53.116 52.037 -0.040 0.000 0.644 128 A CB -0.799 18.172 19.000 -0.047 0.000 0.805 128 A HN 0.695 nan 8.150 nan 0.000 0.449 129 N N -0.740 117.982 118.700 0.037 0.000 2.461 129 N HA 0.083 4.824 4.740 0.000 0.000 0.188 129 N C 1.163 176.730 175.510 0.096 0.000 1.134 129 N CA 1.075 54.161 53.050 0.060 0.000 0.878 129 N CB 0.210 38.734 38.487 0.061 0.000 0.972 129 N HN 0.664 nan 8.380 nan 0.000 0.456 130 G N -0.313 108.558 108.800 0.118 0.000 2.141 130 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 130 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 130 G C 0.164 175.262 174.900 0.331 0.000 0.982 130 G CA 0.263 45.477 45.100 0.191 0.000 0.662 130 G HN 0.622 nan 8.290 nan 0.000 0.527 131 A N -0.287 122.697 122.820 0.272 0.000 2.282 131 A HA 0.998 5.318 4.320 0.000 0.000 0.319 131 A C 0.833 178.554 177.584 0.229 0.000 1.121 131 A CA 0.803 52.988 52.037 0.247 0.000 0.836 131 A CB 1.009 20.098 19.000 0.149 0.000 1.146 131 A HN 1.983 nan 8.150 nan 0.000 0.494 135 K N 1.278 121.909 120.400 0.386 0.000 2.435 135 K HA 0.814 5.134 4.320 0.000 0.000 0.251 135 K C -1.711 175.073 176.600 0.308 0.000 0.954 135 K CA -0.862 55.566 56.287 0.235 0.000 0.820 135 K CB 3.266 35.852 32.500 0.144 0.000 1.292 135 K HN 0.649 nan 8.250 nan 0.000 0.436 136 I N 2.306 122.963 120.570 0.146 0.000 2.447 136 I HA 0.368 4.539 4.170 0.000 0.000 0.287 136 I C -1.148 174.981 176.117 0.019 0.000 1.023 136 I CA -0.707 60.696 61.300 0.171 0.000 1.083 136 I CB 0.941 39.037 38.000 0.159 0.000 1.245 136 I HN 0.365 nan 8.210 nan 0.000 0.434 137 F N 5.568 125.599 119.950 0.134 0.000 2.480 137 F HA 0.516 5.044 4.527 0.000 0.000 0.329 137 F C 0.263 176.126 175.800 0.105 0.000 1.091 137 F CA -0.639 57.423 58.000 0.103 0.000 0.972 137 F CB 1.415 40.450 39.000 0.058 0.000 1.150 137 F HN 0.130 nan 8.300 nan 0.000 0.467 138 L N 2.188 123.548 121.223 0.229 0.000 2.452 138 L HA 0.424 4.764 4.340 0.000 0.000 0.267 138 L C 0.937 177.885 176.870 0.129 0.000 1.188 138 L CA -0.393 54.536 54.840 0.149 0.000 0.821 138 L CB 0.238 42.300 42.059 0.004 0.000 1.102 138 L HN 0.763 nan 8.230 nan 0.000 0.470 139 G N 1.475 110.331 108.800 0.094 0.000 2.557 139 G HA2 0.548 4.508 3.960 0.000 0.000 0.292 139 G HA3 0.548 4.508 3.960 0.000 0.000 0.292 139 G C -0.439 174.485 174.900 0.039 0.000 1.237 139 G CA -0.690 44.449 45.100 0.065 0.000 0.978 139 G HN 0.618 nan 8.290 nan 0.000 0.498 140 R N -0.576 119.942 120.500 0.030 0.000 2.873 140 R HA 0.460 4.800 4.340 0.000 0.000 0.264 140 R C -0.896 175.418 176.300 0.022 0.000 1.026 140 R CA -0.831 55.284 56.100 0.025 0.000 1.002 140 R CB 1.512 31.828 30.300 0.026 0.000 1.174 140 R HN 0.694 nan 8.270 nan 0.000 0.488 141 D N -0.824 119.595 120.400 0.033 0.000 2.564 141 D HA 0.039 4.679 4.640 0.000 0.000 0.273 141 D C 0.761 177.064 176.300 0.005 0.000 1.192 141 D CA -0.721 53.299 54.000 0.033 0.000 1.080 141 D CB 0.290 41.139 40.800 0.080 0.000 1.160 141 D HN 0.406 nan 8.370 nan 0.000 0.607 142 S N -1.890 113.778 115.700 -0.053 0.000 2.507 142 S HA -0.166 4.305 4.470 0.000 0.000 0.235 142 S C 0.924 175.392 174.600 -0.220 0.000 0.988 142 S CA 0.494 58.602 58.200 -0.153 0.000 0.944 142 S CB -0.721 62.343 63.200 -0.226 0.000 0.762 142 S HN 0.515 nan 8.310 nan 0.000 0.526 143 H N 1.083 120.148 119.070 -0.007 0.000 2.551 143 H HA 0.354 4.911 4.556 0.000 0.000 0.271 143 H C 0.517 175.841 175.328 -0.006 0.000 0.984 143 H CA 0.141 56.185 56.048 -0.007 0.000 1.164 143 H CB 0.132 29.889 29.762 -0.008 0.000 1.437 143 H HN 0.383 nan 8.280 nan 0.000 0.550 144 R N 0.347 120.894 120.500 0.079 0.000 3.936 144 R HA -0.127 4.213 4.340 0.000 0.000 0.366 144 R C -0.377 175.955 176.300 0.054 0.000 1.158 144 R CA 0.386 56.516 56.100 0.049 0.000 0.969 144 R CB -1.060 29.262 30.300 0.036 0.000 1.504 144 R HN 0.333 nan 8.270 nan 0.000 0.538 145 Q N 0.672 120.515 119.800 0.072 0.000 2.205 145 Q HA 0.391 4.731 4.340 0.000 0.000 0.249 145 Q C 0.567 176.582 176.000 0.026 0.000 0.948 145 Q CA -0.647 55.181 55.803 0.041 0.000 0.895 145 Q CB 1.013 29.771 28.738 0.033 0.000 1.249 145 Q HN 0.177 nan 8.270 nan 0.000 0.458 146 L N 1.448 122.672 121.223 0.001 0.000 2.485 146 L HA 0.049 4.389 4.340 0.000 0.000 0.275 146 L C 0.412 177.270 176.870 -0.021 0.000 1.207 146 L CA -0.219 54.612 54.840 -0.016 0.000 0.855 146 L CB -0.023 42.003 42.059 -0.055 0.000 1.114 146 L HN 0.378 nan 8.230 nan 0.000 0.485 147 L N 3.477 124.689 121.223 -0.018 0.000 2.700 147 L HA -0.096 4.244 4.340 0.000 0.000 0.272 147 L C 1.575 178.414 176.870 -0.052 0.000 1.176 147 L CA 0.088 54.916 54.840 -0.020 0.000 0.961 147 L CB 0.438 42.490 42.059 -0.013 0.000 1.249 147 L HN 0.768 nan 8.230 nan 0.000 0.487 148 S N 2.531 118.207 115.700 -0.041 0.000 2.383 148 S HA -0.255 4.215 4.470 0.000 0.000 0.229 148 S C 2.033 176.584 174.600 -0.080 0.000 1.030 148 S CA 1.497 59.663 58.200 -0.057 0.000 1.002 148 S CB -0.099 63.077 63.200 -0.040 0.000 0.829 148 S HN 0.854 nan 8.310 nan 0.000 0.467 149 A N 1.134 123.909 122.820 -0.074 0.000 1.933 149 A HA -0.159 4.161 4.320 0.000 0.000 0.218 149 A C 2.117 179.587 177.584 -0.190 0.000 1.175 149 A CA 1.306 53.284 52.037 -0.098 0.000 0.628 149 A CB -0.489 18.475 19.000 -0.060 0.000 0.814 149 A HN 0.555 nan 8.150 nan 0.000 0.444 150 Q N -0.634 119.047 119.800 -0.198 0.000 2.083 150 Q HA -0.062 4.279 4.340 0.000 0.000 0.198 150 Q C 2.142 177.924 176.000 -0.364 0.000 0.969 150 Q CA 1.350 56.943 55.803 -0.350 0.000 0.838 150 Q CB -0.274 28.357 28.738 -0.178 0.000 0.900 150 Q HN 0.481 nan 8.270 nan 0.000 0.436 151 V N 1.948 121.729 119.914 -0.220 0.000 2.332 151 V HA -0.272 3.848 4.120 0.000 0.000 0.248 151 V C 1.609 177.634 176.094 -0.115 0.000 1.055 151 V CA 2.013 64.205 62.300 -0.180 0.000 1.038 151 V CB -0.504 31.236 31.823 -0.139 0.000 0.651 151 V HN 0.336 nan 8.190 nan 0.000 0.450 152 D N 0.427 120.746 120.400 -0.134 0.000 2.117 152 D HA -0.114 4.526 4.640 0.000 0.000 0.197 152 D C 2.232 178.451 176.300 -0.137 0.000 0.987 152 D CA 1.685 55.623 54.000 -0.102 0.000 0.829 152 D CB -0.332 40.415 40.800 -0.089 0.000 0.961 152 D HN 0.457 nan 8.370 nan 0.000 0.460 153 A N 0.428 123.076 122.820 -0.286 0.000 1.930 153 A HA -0.142 4.178 4.320 0.000 0.000 0.217 153 A C 2.070 179.477 177.584 -0.295 0.000 1.175 153 A CA 0.836 52.662 52.037 -0.350 0.000 0.627 153 A CB -0.900 17.647 19.000 -0.755 0.000 0.815 153 A HN 0.233 nan 8.150 nan 0.000 0.443 154 F N 0.765 120.336 119.950 -0.630 0.000 2.102 154 F HA -0.151 4.376 4.527 0.000 0.000 0.298 154 F C 2.353 178.111 175.800 -0.070 0.000 1.105 154 F CA 1.928 59.782 58.000 -0.244 0.000 1.239 154 F CB -0.227 38.653 39.000 -0.201 0.000 0.991 154 F HN 0.107 nan 8.300 nan 0.000 0.474 155 R N 0.079 120.707 120.500 0.212 0.000 2.115 155 R HA -0.054 4.286 4.340 0.000 0.000 0.230 155 R C 2.453 178.706 176.300 -0.078 0.000 1.111 155 R CA 1.013 57.160 56.100 0.079 0.000 0.976 155 R CB -0.751 29.601 30.300 0.087 0.000 0.870 155 R HN 0.400 nan 8.270 nan 0.000 0.445 156 A N 1.315 124.097 122.820 -0.062 0.000 1.877 156 A HA -0.160 4.161 4.320 0.000 0.000 0.216 156 A C 2.060 179.580 177.584 -0.107 0.000 1.186 156 A CA 1.071 53.070 52.037 -0.064 0.000 0.620 156 A CB -0.464 18.521 19.000 -0.025 0.000 0.822 156 A HN 0.228 nan 8.150 nan 0.000 0.443 157 L N -0.142 121.018 121.223 -0.105 0.000 2.017 157 L HA -0.043 4.297 4.340 0.000 0.000 0.208 157 L C 2.680 179.241 176.870 -0.515 0.000 1.073 157 L CA 2.247 56.987 54.840 -0.166 0.000 0.745 157 L CB -0.978 41.117 42.059 0.060 0.000 0.894 157 L HN 0.350 nan 8.230 nan 0.000 0.432 158 A N -1.260 121.024 122.820 -0.893 0.000 1.892 158 A HA -0.242 4.078 4.320 0.000 0.000 0.218 158 A C 2.396 179.688 177.584 -0.486 0.000 1.188 158 A CA 2.275 53.647 52.037 -1.109 0.000 0.631 158 A CB -1.114 17.337 19.000 -0.915 0.000 0.822 158 A HN 0.559 nan 8.150 nan 0.000 0.447 159 S N 0.055 115.576 115.700 -0.299 0.000 2.368 159 S HA -0.182 4.288 4.470 0.000 0.000 0.225 159 S C 1.848 176.369 174.600 -0.133 0.000 1.030 159 S CA 1.545 59.646 58.200 -0.166 0.000 0.999 159 S CB -0.419 62.716 63.200 -0.108 0.000 0.844 159 S HN 0.892 nan 8.310 nan 0.000 0.459 160 E N 0.637 120.758 120.200 -0.131 0.000 2.418 160 E HA -0.034 4.317 4.350 0.000 0.000 0.197 160 E C 1.280 177.831 176.600 -0.082 0.000 1.026 160 E CA 0.522 56.872 56.400 -0.083 0.000 0.862 160 E CB -0.223 29.444 29.700 -0.055 0.000 0.799 160 E HN 0.304 nan 8.360 nan 0.000 0.518 161 L N 1.211 122.356 121.223 -0.129 0.000 2.554 161 L HA 0.086 4.426 4.340 0.000 0.000 0.226 161 L C 0.843 177.676 176.870 -0.063 0.000 1.137 161 L CA 0.964 55.750 54.840 -0.090 0.000 0.863 161 L CB -0.193 41.794 42.059 -0.120 0.000 0.985 161 L HN 0.088 nan 8.230 nan 0.000 0.451 162 Q N 0.636 120.389 119.800 -0.077 0.000 2.259 162 Q HA 0.278 4.618 4.340 0.000 0.000 0.246 162 Q C -1.732 174.248 176.000 -0.032 0.000 0.920 162 Q CA -1.793 53.980 55.803 -0.049 0.000 0.895 162 Q CB 0.717 29.421 28.738 -0.058 0.000 1.220 162 Q HN 0.073 nan 8.270 nan 0.000 0.439 163 P HA 0.000 nan 4.420 nan 0.000 0.216 163 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 163 P CB 0.000 31.696 31.700 -0.007 0.000 0.726