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 2j4l_1_H DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEXXXXXX XXXXXXXXXX XXXXXXVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVXXXXXX DATA SEQUENCE XXXXXXXIPH LXXXXXXXXX XXXXXXXXXX XELLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV 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 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.347 55.300 0.079 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 N N 0.212 118.993 118.700 0.136 0.000 2.258 2 N HA 0.843 5.583 4.740 -0.001 0.000 0.299 2 N C -1.777 173.804 175.510 0.119 0.000 1.047 2 N CA -0.362 52.809 53.050 0.200 0.000 0.814 2 N CB 2.512 41.151 38.487 0.253 0.000 1.413 2 N HN 0.607 nan 8.380 nan 0.000 0.478 3 I N 1.654 122.305 120.570 0.135 0.000 2.722 3 I HA 0.488 4.657 4.170 -0.001 0.000 0.295 3 I C -1.537 174.616 176.117 0.059 0.000 1.161 3 I CA -0.760 60.580 61.300 0.066 0.000 1.032 3 I CB 1.373 39.408 38.000 0.058 0.000 1.244 3 I HN 0.280 nan 8.210 nan 0.000 0.421 4 I N 7.696 128.260 120.570 -0.010 0.000 2.354 4 I HA 0.365 4.535 4.170 -0.001 0.000 0.292 4 I C -0.501 175.597 176.117 -0.032 0.000 0.989 4 I CA -0.632 60.646 61.300 -0.036 0.000 1.188 4 I CB 1.569 39.494 38.000 -0.126 0.000 1.342 4 I HN 0.500 nan 8.210 nan 0.000 0.457 5 L N 6.732 127.946 121.223 -0.017 0.000 2.276 5 L HA 0.352 4.691 4.340 -0.001 0.000 0.286 5 L C -0.029 176.808 176.870 -0.056 0.000 1.024 5 L CA -0.631 54.189 54.840 -0.033 0.000 0.826 5 L CB 0.744 42.790 42.059 -0.021 0.000 1.211 5 L HN 0.443 nan 8.230 nan 0.000 0.422 6 K N 6.333 126.693 120.400 -0.067 0.000 2.267 6 K HA 0.315 4.634 4.320 -0.001 0.000 0.282 6 K C -0.640 175.921 176.600 -0.065 0.000 1.078 6 K CA -0.579 55.666 56.287 -0.070 0.000 0.903 6 K CB 0.592 33.048 32.500 -0.073 0.000 1.111 6 K HN 0.480 nan 8.250 nan 0.000 0.475 7 I N 2.850 123.378 120.570 -0.070 0.000 2.325 7 I HA 0.057 4.226 4.170 -0.001 0.000 0.291 7 I C 1.054 177.171 176.117 -0.000 0.000 1.019 7 I CA -0.355 60.867 61.300 -0.131 0.000 1.302 7 I CB 0.854 38.700 38.000 -0.258 0.000 1.401 7 I HN 0.503 nan 8.210 nan 0.000 0.485 8 S N 4.288 120.021 115.700 0.055 0.000 2.566 8 S HA 0.137 4.606 4.470 -0.001 0.000 0.280 8 S C 1.558 176.271 174.600 0.188 0.000 1.343 8 S CA 0.294 58.583 58.200 0.149 0.000 1.036 8 S CB 0.955 64.318 63.200 0.272 0.000 0.866 8 S HN 0.864 nan 8.310 nan 0.000 0.526 9 G N 3.235 112.158 108.800 0.206 0.000 2.432 9 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.219 9 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.219 9 G C 1.300 176.356 174.900 0.261 0.000 1.135 9 G CA 0.613 45.879 45.100 0.276 0.000 0.767 9 G HN 0.823 nan 8.290 nan 0.000 0.550 10 K N -0.446 120.076 120.400 0.203 0.000 2.209 10 K HA -0.031 4.288 4.320 -0.001 0.000 0.204 10 K C 1.997 178.610 176.600 0.022 0.000 1.048 10 K CA 0.729 57.116 56.287 0.167 0.000 0.940 10 K CB -0.289 32.357 32.500 0.242 0.000 0.729 10 K HN 0.337 nan 8.250 nan 0.000 0.451 11 F N 0.649 120.360 119.950 -0.398 0.000 2.287 11 F HA -0.175 4.351 4.527 -0.001 0.000 0.301 11 F C 1.013 176.336 175.800 -0.796 0.000 1.069 11 F CA 1.357 58.756 58.000 -1.001 0.000 1.372 11 F CB 0.009 38.207 39.000 -1.337 0.000 1.056 11 F HN -0.091 nan 8.300 nan 0.000 0.523 12 F N -0.612 119.299 119.950 -0.064 0.000 2.695 12 F HA 0.124 4.650 4.527 -0.001 0.000 0.303 12 F C 1.391 177.146 175.800 -0.075 0.000 1.091 12 F CA -0.150 57.801 58.000 -0.081 0.000 1.300 12 F CB -0.074 38.945 39.000 0.033 0.000 1.071 12 F HN -0.101 nan 8.300 nan 0.000 0.578 13 D N -0.248 120.172 120.400 0.033 0.000 2.389 13 D HA 0.031 4.670 4.640 -0.001 0.000 0.206 13 D C 0.811 177.098 176.300 -0.022 0.000 1.055 13 D CA 0.254 54.276 54.000 0.037 0.000 0.856 13 D CB 0.192 41.029 40.800 0.062 0.000 0.957 13 D HN 0.325 nan 8.370 nan 0.000 0.509 38 G N 3.710 112.755 108.800 0.408 0.000 2.478 38 G HA2 0.807 4.766 3.960 -0.001 0.000 0.317 38 G HA3 0.807 4.766 3.960 -0.001 0.000 0.317 38 G C -1.048 173.964 174.900 0.187 0.000 1.259 38 G CA -0.549 44.810 45.100 0.431 0.000 0.933 38 G HN 0.604 nan 8.290 nan 0.000 0.478 39 I N 1.791 122.462 120.570 0.170 0.000 2.441 39 I HA 0.409 4.578 4.170 -0.001 0.000 0.295 39 I C -0.481 175.639 176.117 0.005 0.000 0.994 39 I CA -1.056 60.281 61.300 0.062 0.000 1.144 39 I CB 2.319 40.356 38.000 0.062 0.000 1.314 39 I HN 0.048 nan 8.210 nan 0.000 0.445 40 V N 3.840 123.721 119.914 -0.055 0.000 2.487 40 V HA 0.465 4.584 4.120 -0.001 0.000 0.298 40 V C -0.001 176.052 176.094 -0.067 0.000 1.028 40 V CA -0.552 61.679 62.300 -0.115 0.000 0.860 40 V CB 1.952 33.662 31.823 -0.188 0.000 0.991 40 V HN 0.858 nan 8.190 nan 0.000 0.427 41 T N 1.275 115.786 114.554 -0.071 0.000 2.807 41 T HA 0.740 5.089 4.350 -0.001 0.000 0.279 41 T C 0.307 174.996 174.700 -0.017 0.000 0.993 41 T CA -0.290 61.825 62.100 0.024 0.000 0.970 41 T CB 1.611 70.455 68.868 -0.039 0.000 0.950 41 T HN 0.912 nan 8.240 nan 0.000 0.441 42 G N 0.814 109.665 108.800 0.086 0.000 2.599 42 G HA2 0.476 4.435 3.960 -0.001 0.000 0.264 42 G HA3 0.476 4.435 3.960 -0.001 0.000 0.264 42 G C 1.018 175.950 174.900 0.053 0.000 1.200 42 G CA -0.502 44.627 45.100 0.048 0.000 0.896 42 G HN 1.039 nan 8.290 nan 0.000 0.536 43 G N -0.839 107.980 108.800 0.031 0.000 2.421 43 G HA2 0.382 4.342 3.960 -0.001 0.000 0.217 43 G HA3 0.382 4.342 3.960 -0.001 0.000 0.217 43 G C 1.266 176.223 174.900 0.095 0.000 1.143 43 G CA 0.991 46.114 45.100 0.038 0.000 0.784 43 G HN 1.914 nan 8.290 nan 0.000 0.541 44 G N -0.134 108.742 108.800 0.126 0.000 2.601 44 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.261 44 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.261 44 G C 1.474 176.447 174.900 0.122 0.000 1.289 44 G CA 1.341 46.530 45.100 0.149 0.000 0.920 44 G HN 1.319 nan 8.290 nan 0.000 0.571 45 S N -1.605 114.166 115.700 0.119 0.000 2.399 45 S HA -0.124 4.345 4.470 -0.001 0.000 0.231 45 S C 2.237 176.908 174.600 0.119 0.000 1.022 45 S CA 2.557 60.816 58.200 0.099 0.000 0.983 45 S CB -0.792 62.456 63.200 0.080 0.000 0.803 45 S HN 1.205 nan 8.310 nan 0.000 0.480 46 T N 2.925 117.568 114.554 0.148 0.000 2.684 46 T HA -0.005 4.344 4.350 -0.001 0.000 0.267 46 T C 2.252 177.132 174.700 0.301 0.000 1.036 46 T CA 1.488 63.723 62.100 0.224 0.000 1.148 46 T CB -0.933 68.047 68.868 0.188 0.000 0.863 46 T HN 0.647 nan 8.240 nan 0.000 0.436 47 A N 2.212 125.147 122.820 0.191 0.000 1.865 47 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 47 A C 2.399 180.091 177.584 0.179 0.000 1.191 47 A CA 1.720 53.859 52.037 0.169 0.000 0.623 47 A CB -0.623 18.436 19.000 0.100 0.000 0.826 47 A HN 0.471 nan 8.150 nan 0.000 0.444 48 R N -0.965 119.612 120.500 0.129 0.000 2.103 48 R HA -0.175 4.164 4.340 -0.001 0.000 0.242 48 R C 2.540 178.889 176.300 0.082 0.000 1.142 48 R CA 1.651 57.808 56.100 0.094 0.000 0.960 48 R CB -0.423 29.919 30.300 0.071 0.000 0.858 48 R HN 0.606 nan 8.270 nan 0.000 0.439 49 R N 0.249 120.792 120.500 0.073 0.000 2.073 49 R HA -0.178 4.161 4.340 -0.001 0.000 0.234 49 R C 1.837 178.098 176.300 -0.066 0.000 1.134 49 R CA 1.656 57.740 56.100 -0.026 0.000 0.952 49 R CB -0.235 30.007 30.300 -0.096 0.000 0.850 49 R HN 0.247 nan 8.270 nan 0.000 0.433 50 Y N 0.539 120.864 120.300 0.043 0.000 2.220 50 Y HA -0.103 4.446 4.550 -0.001 0.000 0.291 50 Y C 2.220 178.151 175.900 0.051 0.000 1.129 50 Y CA 1.435 59.563 58.100 0.048 0.000 1.161 50 Y CB -0.104 38.392 38.460 0.061 0.000 0.997 50 Y HN 0.021 nan 8.280 nan 0.000 0.522 51 I N -0.115 120.579 120.570 0.206 0.000 2.208 51 I HA -0.339 3.830 4.170 -0.001 0.000 0.245 51 I C 2.356 178.528 176.117 0.092 0.000 1.097 51 I CA 1.502 62.885 61.300 0.138 0.000 1.363 51 I CB -0.410 37.654 38.000 0.107 0.000 1.051 51 I HN 0.189 nan 8.210 nan 0.000 0.413 52 K N 0.405 120.845 120.400 0.066 0.000 2.026 52 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 52 K C 2.144 178.759 176.600 0.025 0.000 1.048 52 K CA 1.323 57.631 56.287 0.036 0.000 0.929 52 K CB -0.313 32.197 32.500 0.017 0.000 0.713 52 K HN 0.115 nan 8.250 nan 0.000 0.439 53 L N 1.091 122.319 121.223 0.008 0.000 2.046 53 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 53 L C 2.114 179.003 176.870 0.032 0.000 1.077 53 L CA 1.885 56.721 54.840 -0.007 0.000 0.747 53 L CB -0.749 41.268 42.059 -0.070 0.000 0.896 53 L HN 0.125 nan 8.230 nan 0.000 0.432 54 A N -0.400 122.463 122.820 0.072 0.000 1.855 54 A HA -0.222 4.097 4.320 -0.001 0.000 0.215 54 A C 2.539 180.164 177.584 0.069 0.000 1.191 54 A CA 1.589 53.678 52.037 0.087 0.000 0.613 54 A CB -0.693 18.384 19.000 0.129 0.000 0.829 54 A HN 0.481 nan 8.150 nan 0.000 0.442 55 R N -0.122 120.419 120.500 0.068 0.000 2.117 55 R HA -0.218 4.121 4.340 -0.001 0.000 0.243 55 R C 2.045 178.370 176.300 0.041 0.000 1.143 55 R CA 1.934 58.068 56.100 0.056 0.000 0.968 55 R CB -0.330 30.000 30.300 0.051 0.000 0.863 55 R HN 0.689 nan 8.270 nan 0.000 0.444 56 E N 0.453 120.673 120.200 0.033 0.000 2.209 56 E HA -0.187 4.163 4.350 -0.001 0.000 0.196 56 E C 1.616 178.229 176.600 0.021 0.000 0.993 56 E CA 1.615 58.028 56.400 0.022 0.000 0.819 56 E CB -0.088 29.620 29.700 0.013 0.000 0.745 56 E HN 0.698 nan 8.360 nan 0.000 0.477 57 I N -5.110 115.476 120.570 0.026 0.000 3.976 57 I HA 0.438 4.607 4.170 -0.001 0.000 0.337 57 I C 0.998 177.132 176.117 0.027 0.000 1.359 57 I CA 0.401 61.714 61.300 0.023 0.000 1.098 57 I CB 0.847 38.859 38.000 0.019 0.000 1.027 57 I HN 0.112 nan 8.210 nan 0.000 0.394 58 G N 2.095 110.917 108.800 0.036 0.000 2.134 58 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.209 58 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.209 58 G C -0.070 174.866 174.900 0.060 0.000 0.993 58 G CA -0.314 44.811 45.100 0.042 0.000 0.669 58 G HN 0.268 nan 8.290 nan 0.000 0.519 59 I N 2.120 122.733 120.570 0.073 0.000 2.533 59 I HA 0.348 4.518 4.170 -0.001 0.000 0.284 59 I C 1.708 177.917 176.117 0.152 0.000 1.109 59 I CA 0.077 61.444 61.300 0.111 0.000 1.412 59 I CB -0.021 38.049 38.000 0.117 0.000 1.396 59 I HN 0.225 nan 8.210 nan 0.000 0.543 60 G N 4.626 113.559 108.800 0.221 0.000 2.670 60 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.233 60 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.233 60 G C 0.886 175.861 174.900 0.125 0.000 1.251 60 G CA -0.136 45.072 45.100 0.181 0.000 0.849 60 G HN 0.783 nan 8.290 nan 0.000 0.588 61 E N 0.886 121.114 120.200 0.047 0.000 2.153 61 E HA -0.073 4.276 4.350 -0.001 0.000 0.194 61 E C 2.665 179.248 176.600 -0.028 0.000 0.988 61 E CA 1.730 58.141 56.400 0.018 0.000 0.811 61 E CB -0.312 29.389 29.700 0.002 0.000 0.746 61 E HN 0.526 nan 8.360 nan 0.000 0.466 62 A N -0.245 122.500 122.820 -0.124 0.000 1.865 62 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 62 A C 2.020 179.458 177.584 -0.244 0.000 1.191 62 A CA 1.818 53.697 52.037 -0.264 0.000 0.623 62 A CB -1.104 17.598 19.000 -0.496 0.000 0.826 62 A HN 0.426 nan 8.150 nan 0.000 0.444 63 Y N 0.253 120.580 120.300 0.044 0.000 2.242 63 Y HA -0.073 4.477 4.550 0.000 0.000 0.291 63 Y C 2.209 178.150 175.900 0.069 0.000 1.137 63 Y CA 0.976 59.113 58.100 0.062 0.000 1.181 63 Y CB -0.658 37.841 38.460 0.065 0.000 0.989 63 Y HN 0.172 nan 8.280 nan 0.000 0.527 64 L N -0.377 120.955 121.223 0.183 0.000 2.079 64 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 64 L C 1.836 178.765 176.870 0.098 0.000 1.081 64 L CA 1.461 56.383 54.840 0.136 0.000 0.752 64 L CB -0.548 41.571 42.059 0.099 0.000 0.896 64 L HN 0.184 nan 8.230 nan 0.000 0.433 65 D N -0.074 120.357 120.400 0.053 0.000 2.117 65 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 65 D C 2.256 178.567 176.300 0.019 0.000 0.982 65 D CA 0.862 54.872 54.000 0.017 0.000 0.828 65 D CB -0.081 40.705 40.800 -0.022 0.000 0.967 65 D HN 0.059 nan 8.370 nan 0.000 0.464 66 L N 0.739 121.992 121.223 0.050 0.000 2.012 66 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 66 L C 2.530 179.476 176.870 0.128 0.000 1.073 66 L CA 1.173 56.049 54.840 0.060 0.000 0.748 66 L CB -1.244 40.928 42.059 0.190 0.000 0.891 66 L HN 0.121 nan 8.230 nan 0.000 0.431 67 L N -1.008 120.334 121.223 0.198 0.000 2.043 67 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 67 L C 2.481 179.427 176.870 0.126 0.000 1.075 67 L CA 1.454 56.410 54.840 0.193 0.000 0.752 67 L CB -1.096 41.068 42.059 0.176 0.000 0.891 67 L HN 0.414 nan 8.230 nan 0.000 0.432 68 G N 0.074 108.927 108.800 0.088 0.000 2.418 68 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 68 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 68 G C 1.567 176.467 174.900 -0.001 0.000 1.158 68 G CA 0.665 45.796 45.100 0.052 0.000 0.771 68 G HN 0.292 nan 8.290 nan 0.000 0.545 69 I N -0.953 119.582 120.570 -0.059 0.000 2.163 69 I HA -0.197 3.972 4.170 -0.001 0.000 0.243 69 I C 2.634 178.638 176.117 -0.187 0.000 1.085 69 I CA 1.145 62.336 61.300 -0.182 0.000 1.347 69 I CB -0.316 37.504 38.000 -0.301 0.000 1.044 69 I HN 0.276 nan 8.210 nan 0.000 0.408 70 W N 0.818 122.092 121.300 -0.044 0.000 2.355 70 W HA -0.203 4.457 4.660 -0.001 0.000 0.309 70 W C 2.827 179.291 176.519 -0.092 0.000 1.206 70 W CA 1.048 58.357 57.345 -0.060 0.000 1.284 70 W CB -0.282 29.131 29.460 -0.078 0.000 1.145 70 W HN 0.093 nan 8.180 nan 0.000 0.502 71 A N 0.310 123.205 122.820 0.125 0.000 1.908 71 A HA -0.293 4.026 4.320 -0.001 0.000 0.218 71 A C 2.005 179.586 177.584 -0.005 0.000 1.181 71 A CA 2.602 54.658 52.037 0.032 0.000 0.627 71 A CB -1.383 17.639 19.000 0.037 0.000 0.818 71 A HN 0.315 nan 8.150 nan 0.000 0.445 72 S N -0.374 115.305 115.700 -0.034 0.000 2.402 72 S HA -0.157 4.312 4.470 -0.001 0.000 0.229 72 S C 1.974 176.484 174.600 -0.149 0.000 1.021 72 S CA 1.184 59.324 58.200 -0.101 0.000 0.974 72 S CB -0.397 62.731 63.200 -0.119 0.000 0.800 72 S HN 0.617 nan 8.310 nan 0.000 0.484 73 R N 0.243 120.689 120.500 -0.089 0.000 2.090 73 R HA 0.145 4.484 4.340 -0.001 0.000 0.228 73 R C 2.334 178.614 176.300 -0.033 0.000 1.110 73 R CA 1.083 57.120 56.100 -0.104 0.000 0.973 73 R CB -0.619 29.704 30.300 0.038 0.000 0.869 73 R HN 0.385 nan 8.270 nan 0.000 0.440 74 L N 1.519 122.789 121.223 0.078 0.000 2.079 74 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 74 L C 1.114 177.919 176.870 -0.107 0.000 1.081 74 L CA 1.890 56.773 54.840 0.071 0.000 0.752 74 L CB -0.590 41.486 42.059 0.029 0.000 0.896 74 L HN 0.156 nan 8.230 nan 0.000 0.433 75 N N -0.982 117.555 118.700 -0.270 0.000 2.270 75 N HA -0.072 4.667 4.740 -0.001 0.000 0.181 75 N C 1.820 177.000 175.510 -0.550 0.000 1.016 75 N CA 0.804 53.480 53.050 -0.623 0.000 0.870 75 N CB -0.153 37.767 38.487 -0.945 0.000 0.979 75 N HN 0.516 nan 8.380 nan 0.000 0.431 76 A N 0.552 123.140 122.820 -0.387 0.000 1.877 76 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 76 A C 1.630 178.966 177.584 -0.415 0.000 1.186 76 A CA 1.170 52.985 52.037 -0.370 0.000 0.620 76 A CB -0.856 17.893 19.000 -0.417 0.000 0.822 76 A HN 0.281 nan 8.150 nan 0.000 0.443 77 Y N -0.715 119.364 120.300 -0.367 0.000 2.181 77 Y HA -0.162 4.387 4.550 -0.001 0.000 0.288 77 Y C 2.262 177.660 175.900 -0.836 0.000 1.146 77 Y CA 1.364 59.053 58.100 -0.684 0.000 1.164 77 Y CB -0.668 37.390 38.460 -0.671 0.000 0.982 77 Y HN 0.329 nan 8.280 nan 0.000 0.515 78 L N -0.547 120.490 121.223 -0.310 0.000 2.012 78 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 78 L C 2.174 179.030 176.870 -0.024 0.000 1.073 78 L CA 1.592 56.358 54.840 -0.123 0.000 0.748 78 L CB -0.979 41.040 42.059 -0.067 0.000 0.891 78 L HN 0.053 nan 8.230 nan 0.000 0.431 79 V N -0.479 119.409 119.914 -0.044 0.000 2.427 79 V HA -0.326 3.793 4.120 -0.001 0.000 0.248 79 V C 2.571 178.697 176.094 0.055 0.000 1.051 79 V CA 2.096 64.444 62.300 0.080 0.000 1.048 79 V CB -0.598 31.286 31.823 0.101 0.000 0.666 79 V HN 0.614 nan 8.190 nan 0.000 0.456 80 M N -0.412 119.162 119.600 -0.043 0.000 2.067 80 M HA -0.184 4.295 4.480 -0.001 0.000 0.260 80 M C 2.237 178.656 176.300 0.198 0.000 1.069 80 M CA 2.201 57.516 55.300 0.026 0.000 1.117 80 M CB -0.332 32.227 32.600 -0.068 0.000 1.334 80 M HN 0.308 nan 8.290 nan 0.000 0.407 81 F N 0.290 120.297 119.950 0.095 0.000 2.154 81 F HA -0.287 4.239 4.527 -0.002 0.000 0.301 81 F C 2.784 178.623 175.800 0.066 0.000 1.087 81 F CA 1.024 59.070 58.000 0.076 0.000 1.274 81 F CB -0.625 38.421 39.000 0.075 0.000 1.009 81 F HN 0.434 nan 8.300 nan 0.000 0.485 82 S N 0.435 116.295 115.700 0.267 0.000 2.414 82 S HA -0.076 4.393 4.470 -0.001 0.000 0.227 82 S C 1.539 176.223 174.600 0.141 0.000 1.022 82 S CA 0.583 58.890 58.200 0.179 0.000 0.958 82 S CB -0.739 62.561 63.200 0.167 0.000 0.797 82 S HN 0.416 nan 8.310 nan 0.000 0.493 83 L N 1.161 122.468 121.223 0.141 0.000 2.558 83 L HA 0.195 4.534 4.340 -0.001 0.000 0.225 83 L C 1.309 178.243 176.870 0.106 0.000 1.128 83 L CA -0.128 54.779 54.840 0.112 0.000 0.868 83 L CB -0.635 41.487 42.059 0.105 0.000 1.006 83 L HN 0.414 nan 8.230 nan 0.000 0.454 84 Q N 1.673 121.550 119.800 0.129 0.000 3.089 84 Q HA -0.279 4.060 4.340 -0.001 0.000 0.398 84 Q C 0.041 176.084 176.000 0.071 0.000 1.125 84 Q CA 1.173 57.040 55.803 0.107 0.000 1.180 84 Q CB 0.190 28.983 28.738 0.091 0.000 1.134 84 Q HN 0.353 nan 8.270 nan 0.000 0.478 85 D N 1.552 121.988 120.400 0.060 0.000 2.911 85 D HA -0.227 4.412 4.640 -0.001 0.000 0.199 85 D C 0.393 176.721 176.300 0.046 0.000 1.041 85 D CA 1.474 55.500 54.000 0.044 0.000 1.013 85 D CB -0.849 39.971 40.800 0.034 0.000 1.093 85 D HN 0.612 nan 8.370 nan 0.000 0.431 86 L N -0.876 120.383 121.223 0.059 0.000 2.878 86 L HA 0.443 4.782 4.340 -0.001 0.000 0.253 86 L C 0.873 177.783 176.870 0.067 0.000 1.135 86 L CA 0.361 55.234 54.840 0.055 0.000 0.943 86 L CB 0.611 42.704 42.059 0.057 0.000 1.307 86 L HN 0.061 nan 8.230 nan 0.000 0.545 87 A N -0.867 122.005 122.820 0.087 0.000 2.380 87 A HA 0.497 4.817 4.320 -0.001 0.000 0.315 87 A C -1.644 176.025 177.584 0.140 0.000 1.101 87 A CA -0.350 51.757 52.037 0.115 0.000 0.771 87 A CB 0.875 19.946 19.000 0.118 0.000 1.287 87 A HN 0.116 nan 8.150 nan 0.000 0.436 88 Y N 2.883 123.214 120.300 0.053 0.000 2.480 88 Y HA 0.271 4.820 4.550 -0.001 0.000 0.341 88 Y C 0.567 176.533 175.900 0.110 0.000 1.031 88 Y CA -0.944 57.187 58.100 0.051 0.000 1.295 88 Y CB 0.593 39.090 38.460 0.062 0.000 1.162 88 Y HN 0.540 nan 8.280 nan 0.000 0.523 89 M N 7.829 127.207 119.600 -0.370 0.000 3.760 89 M HA -0.002 4.477 4.480 -0.001 0.000 0.176 89 M C -0.504 175.689 176.300 -0.179 0.000 1.614 89 M CA 0.943 56.132 55.300 -0.186 0.000 1.750 89 M CB -2.204 30.342 32.600 -0.090 0.000 1.202 89 M HN 0.657 nan 8.290 nan 0.000 0.518 90 H N -0.878 118.054 119.070 -0.230 0.000 3.085 90 H HA 0.387 4.943 4.556 -0.001 0.000 0.356 90 H C -1.734 173.635 175.328 0.069 0.000 1.178 90 H CA -0.467 55.564 56.048 -0.028 0.000 1.214 90 H CB 2.142 31.885 29.762 -0.031 0.000 1.881 90 H HN -0.017 nan 8.280 nan 0.000 0.538 91 V N 6.962 126.499 119.914 -0.628 0.000 2.257 91 V HA 0.202 4.321 4.120 -0.001 0.000 0.269 91 V C -2.041 173.790 176.094 -0.438 0.000 1.040 91 V CA -1.402 60.599 62.300 -0.497 0.000 0.813 91 V CB 0.862 32.215 31.823 -0.784 0.000 1.065 91 V HN 0.562 nan 8.190 nan 0.000 0.457 92 P HA 0.016 nan 4.420 nan 0.000 0.264 92 P C -0.198 177.209 177.300 0.178 0.000 1.183 92 P CA 0.280 63.482 63.100 0.170 0.000 0.763 92 P CB 0.789 32.712 31.700 0.371 0.000 0.807 93 Q N 0.466 120.343 119.800 0.128 0.000 2.179 93 Q HA 0.193 4.532 4.340 -0.001 0.000 0.213 93 Q C 0.343 176.353 176.000 0.018 0.000 0.833 93 Q CA -0.096 55.764 55.803 0.095 0.000 0.990 93 Q CB 0.384 29.122 28.738 0.000 0.000 1.132 93 Q HN 0.617 nan 8.270 nan 0.000 0.493 94 S N -1.199 114.317 115.700 -0.306 0.000 2.565 94 S HA 0.260 4.729 4.470 -0.001 0.000 0.269 94 S C 0.092 173.976 174.600 -1.193 0.000 1.153 94 S CA -0.818 56.891 58.200 -0.817 0.000 0.835 94 S CB 1.147 64.150 63.200 -0.330 0.000 1.122 94 S HN 0.089 nan 8.310 nan 0.000 0.462 95 L N 1.622 122.072 121.223 -1.288 0.000 2.042 95 L HA 0.007 4.347 4.340 -0.001 0.000 0.210 95 L C 2.386 179.131 176.870 -0.208 0.000 1.076 95 L CA 2.113 56.554 54.840 -0.664 0.000 0.749 95 L CB -0.910 40.949 42.059 -0.333 0.000 0.893 95 L HN 0.915 nan 8.230 nan 0.000 0.432 96 E N -0.473 119.610 120.200 -0.195 0.000 2.058 96 E HA -0.282 4.067 4.350 -0.001 0.000 0.194 96 E C 2.083 178.670 176.600 -0.022 0.000 0.997 96 E CA 1.746 58.100 56.400 -0.076 0.000 0.801 96 E CB -0.260 29.396 29.700 -0.074 0.000 0.746 96 E HN 0.635 nan 8.360 nan 0.000 0.450 97 E N 0.077 120.263 120.200 -0.024 0.000 2.118 97 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 97 E C 1.857 178.536 176.600 0.132 0.000 0.992 97 E CA 0.793 57.238 56.400 0.074 0.000 0.804 97 E CB -0.190 29.589 29.700 0.132 0.000 0.741 97 E HN 0.191 nan 8.360 nan 0.000 0.458 98 F N 1.421 121.389 119.950 0.030 0.000 2.134 98 F HA -0.194 4.332 4.527 -0.002 0.000 0.299 98 F C 1.969 177.849 175.800 0.133 0.000 1.097 98 F CA 1.313 59.390 58.000 0.128 0.000 1.264 98 F CB -0.117 38.961 39.000 0.129 0.000 1.001 98 F HN -0.084 nan 8.300 nan 0.000 0.479 99 I N 0.065 120.685 120.570 0.084 0.000 2.208 99 I HA -0.350 3.819 4.170 -0.001 0.000 0.245 99 I C 2.554 178.633 176.117 -0.064 0.000 1.097 99 I CA 1.738 63.052 61.300 0.023 0.000 1.363 99 I CB -0.668 37.362 38.000 0.049 0.000 1.051 99 I HN 0.340 nan 8.210 nan 0.000 0.413 100 Q N 0.811 120.567 119.800 -0.073 0.000 1.990 100 Q HA -0.231 4.108 4.340 -0.001 0.000 0.200 100 Q C 1.770 177.604 176.000 -0.277 0.000 0.980 100 Q CA 1.884 57.606 55.803 -0.135 0.000 0.832 100 Q CB 0.091 28.799 28.738 -0.052 0.000 0.897 100 Q HN 0.437 nan 8.270 nan 0.000 0.427 101 D N -0.244 120.063 120.400 -0.155 0.000 2.178 101 D HA -0.199 4.440 4.640 -0.001 0.000 0.201 101 D C 1.367 177.482 176.300 -0.309 0.000 0.980 101 D CA 0.645 54.533 54.000 -0.186 0.000 0.842 101 D CB -0.531 40.371 40.800 0.170 0.000 0.948 101 D HN 0.498 nan 8.370 nan 0.000 0.472 102 W N 1.736 122.701 121.300 -0.558 0.000 2.392 102 W HA -0.148 4.511 4.660 -0.002 0.000 0.279 102 W C 1.669 177.968 176.519 -0.367 0.000 1.225 102 W CA 0.869 57.900 57.345 -0.523 0.000 1.233 102 W CB 0.113 29.165 29.460 -0.679 0.000 1.122 102 W HN -0.080 nan 8.180 nan 0.000 0.561 103 S N 0.022 115.482 115.700 -0.399 0.000 2.383 103 S HA -0.248 4.221 4.470 -0.001 0.000 0.229 103 S C 1.002 175.299 174.600 -0.504 0.000 1.030 103 S CA 1.759 59.693 58.200 -0.443 0.000 1.002 103 S CB -0.728 62.183 63.200 -0.481 0.000 0.829 103 S HN 0.464 nan 8.310 nan 0.000 0.467 104 H N 0.652 119.493 119.070 -0.383 0.000 2.568 104 H HA 0.179 4.735 4.556 -0.001 0.000 0.281 104 H C 1.691 176.840 175.328 -0.298 0.000 1.028 104 H CA 0.369 56.211 56.048 -0.343 0.000 1.199 104 H CB -0.487 28.983 29.762 -0.486 0.000 1.352 104 H HN 0.482 nan 8.280 nan 0.000 0.605 105 G N 0.371 108.961 108.800 -0.350 0.000 2.179 105 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.257 105 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.257 105 G C 0.098 174.817 174.900 -0.301 0.000 1.010 105 G CA 0.477 45.354 45.100 -0.371 0.000 0.736 105 G HN 0.430 nan 8.290 nan 0.000 0.513 106 K N -1.024 119.214 120.400 -0.271 0.000 2.352 106 K HA 0.645 4.964 4.320 -0.001 0.000 0.240 106 K C 0.515 177.028 176.600 -0.146 0.000 1.017 106 K CA -1.102 55.108 56.287 -0.130 0.000 0.851 106 K CB 2.232 34.750 32.500 0.030 0.000 1.261 106 K HN 0.002 nan 8.250 nan 0.000 0.451 107 V N 1.928 121.831 119.914 -0.018 0.000 2.694 107 V HA 0.021 4.140 4.120 -0.001 0.000 0.306 107 V C -0.121 176.072 176.094 0.164 0.000 1.054 107 V CA 0.056 62.402 62.300 0.076 0.000 1.161 107 V CB 0.783 32.668 31.823 0.102 0.000 0.916 107 V HN 0.363 nan 8.190 nan 0.000 0.490 108 V N 5.372 125.462 119.914 0.294 0.000 2.540 108 V HA 0.477 4.597 4.120 -0.001 0.000 0.302 108 V C -0.294 175.996 176.094 0.325 0.000 1.035 108 V CA -0.593 61.915 62.300 0.347 0.000 0.873 108 V CB 2.059 34.147 31.823 0.441 0.000 0.992 108 V HN 0.586 nan 8.190 nan 0.000 0.428 109 V N 3.702 123.734 119.914 0.196 0.000 2.409 109 V HA 0.600 4.719 4.120 -0.001 0.000 0.291 109 V C 0.153 176.262 176.094 0.024 0.000 1.020 109 V CA -0.226 62.126 62.300 0.085 0.000 0.848 109 V CB 1.845 33.660 31.823 -0.014 0.000 0.990 109 V HN 0.984 nan 8.190 nan 0.000 0.430 110 T N 2.997 117.555 114.554 0.006 0.000 2.932 110 T HA 0.808 5.157 4.350 -0.001 0.000 0.289 110 T C 0.447 175.019 174.700 -0.213 0.000 1.039 110 T CA -0.108 61.950 62.100 -0.071 0.000 1.024 110 T CB 2.130 70.967 68.868 -0.053 0.000 1.090 110 T HN 0.891 nan 8.240 nan 0.000 0.496 111 G N -0.277 108.360 108.800 -0.271 0.000 3.211 111 G HA2 0.684 4.643 3.960 -0.001 0.000 0.167 111 G HA3 0.684 4.643 3.960 -0.001 0.000 0.167 111 G C 0.214 174.860 174.900 -0.425 0.000 1.212 111 G CA -0.457 44.464 45.100 -0.299 0.000 0.928 111 G HN 0.911 nan 8.290 nan 0.000 0.607 112 G N -1.571 107.022 108.800 -0.345 0.000 2.636 112 G HA2 0.410 4.369 3.960 -0.001 0.000 0.246 112 G HA3 0.410 4.369 3.960 -0.001 0.000 0.246 112 G C -0.269 174.488 174.900 -0.238 0.000 1.216 112 G CA -0.026 44.863 45.100 -0.352 0.000 0.854 112 G HN 0.187 nan 8.290 nan 0.000 0.572 113 F N -1.187 118.664 119.950 -0.165 0.000 2.423 113 F HA 0.366 4.892 4.527 -0.002 0.000 0.269 113 F C 1.102 176.820 175.800 -0.137 0.000 0.880 113 F CA 0.087 58.000 58.000 -0.146 0.000 1.134 113 F CB -0.275 38.660 39.000 -0.109 0.000 1.143 113 F HN 0.396 nan 8.300 nan 0.000 0.802 114 Q N 0.645 120.520 119.800 0.125 0.000 2.394 114 Q HA 0.411 4.750 4.340 -0.001 0.000 0.273 114 Q C -2.789 173.201 176.000 -0.017 0.000 1.089 114 Q CA -2.073 53.746 55.803 0.026 0.000 0.812 114 Q CB 2.705 31.462 28.738 0.032 0.000 1.353 114 Q HN -0.133 nan 8.270 nan 0.000 0.438 115 P HA 0.096 nan 4.420 nan 0.000 0.271 115 P C -0.033 177.244 177.300 -0.038 0.000 1.238 115 P CA 1.175 64.246 63.100 -0.048 0.000 0.794 115 P CB 0.373 32.031 31.700 -0.070 0.000 0.959 116 G N -0.978 107.800 108.800 -0.036 0.000 2.148 116 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.254 116 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.254 116 G C 0.059 174.942 174.900 -0.028 0.000 0.981 116 G CA 0.640 45.722 45.100 -0.030 0.000 0.670 116 G HN 0.822 nan 8.290 nan 0.000 0.528 117 Q N -1.293 118.487 119.800 -0.033 0.000 2.943 117 Q HA 0.775 5.114 4.340 -0.001 0.000 0.341 117 Q C -0.303 175.667 176.000 -0.050 0.000 0.858 117 Q CA -0.063 55.717 55.803 -0.038 0.000 0.804 117 Q CB 1.149 29.865 28.738 -0.036 0.000 1.399 117 Q HN 1.031 nan 8.270 nan 0.000 0.511 118 S N -1.310 114.352 115.700 -0.064 0.000 2.667 118 S HA 0.366 4.835 4.470 -0.001 0.000 0.292 118 S C 0.688 175.216 174.600 -0.119 0.000 1.126 118 S CA 0.100 58.255 58.200 -0.075 0.000 0.881 118 S CB 1.197 64.366 63.200 -0.053 0.000 1.132 118 S HN 0.813 nan 8.310 nan 0.000 0.492 119 T N -1.497 112.978 114.554 -0.131 0.000 3.025 119 T HA 0.020 4.369 4.350 -0.001 0.000 0.270 119 T C 1.810 176.410 174.700 -0.167 0.000 1.126 119 T CA 1.034 63.021 62.100 -0.189 0.000 1.105 119 T CB -0.828 67.947 68.868 -0.155 0.000 0.884 119 T HN 0.925 nan 8.240 nan 0.000 0.522 120 A N 1.831 124.582 122.820 -0.114 0.000 1.873 120 A HA 0.398 4.717 4.320 -0.001 0.000 0.215 120 A C 2.843 180.360 177.584 -0.112 0.000 1.186 120 A CA 1.517 53.495 52.037 -0.098 0.000 0.616 120 A CB -1.418 17.542 19.000 -0.066 0.000 0.823 120 A HN 0.680 nan 8.150 nan 0.000 0.442 121 A N -0.357 122.400 122.820 -0.104 0.000 1.865 121 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 121 A C 2.242 179.752 177.584 -0.122 0.000 1.191 121 A CA 2.015 53.998 52.037 -0.090 0.000 0.623 121 A CB -1.195 17.765 19.000 -0.067 0.000 0.826 121 A HN 0.433 nan 8.150 nan 0.000 0.444 122 V N -0.041 119.753 119.914 -0.201 0.000 2.282 122 V HA -0.325 3.794 4.120 -0.001 0.000 0.249 122 V C 3.085 178.995 176.094 -0.307 0.000 1.057 122 V CA 2.224 64.318 62.300 -0.344 0.000 1.032 122 V CB -1.390 30.003 31.823 -0.716 0.000 0.645 122 V HN 0.662 nan 8.190 nan 0.000 0.447 123 A N -0.192 122.466 122.820 -0.269 0.000 1.917 123 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 123 A C 2.415 179.875 177.584 -0.207 0.000 1.182 123 A CA 2.550 54.445 52.037 -0.237 0.000 0.633 123 A CB -0.860 18.038 19.000 -0.171 0.000 0.819 123 A HN 0.622 nan 8.150 nan 0.000 0.448 124 A N -0.299 122.427 122.820 -0.156 0.000 1.845 124 A HA -0.033 4.286 4.320 -0.001 0.000 0.215 124 A C 2.181 179.685 177.584 -0.133 0.000 1.195 124 A CA 1.483 53.445 52.037 -0.124 0.000 0.616 124 A CB -0.803 18.143 19.000 -0.089 0.000 0.832 124 A HN 0.469 nan 8.150 nan 0.000 0.443 125 L N -0.537 120.621 121.223 -0.109 0.000 1.978 125 L HA -0.258 4.081 4.340 -0.001 0.000 0.218 125 L C 2.559 179.334 176.870 -0.158 0.000 1.075 125 L CA 1.719 56.511 54.840 -0.080 0.000 0.767 125 L CB -0.760 41.309 42.059 0.016 0.000 0.890 125 L HN 0.266 nan 8.230 nan 0.000 0.434 126 V N -0.177 119.570 119.914 -0.278 0.000 2.392 126 V HA -0.332 3.787 4.120 -0.001 0.000 0.249 126 V C 2.668 178.482 176.094 -0.467 0.000 1.059 126 V CA 1.855 63.787 62.300 -0.613 0.000 1.051 126 V CB -0.739 30.491 31.823 -0.987 0.000 0.658 126 V HN 0.531 nan 8.190 nan 0.000 0.455 127 A N -0.949 121.684 122.820 -0.311 0.000 1.930 127 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 127 A C 2.240 179.721 177.584 -0.172 0.000 1.175 127 A CA 1.916 53.818 52.037 -0.225 0.000 0.627 127 A CB -0.393 18.513 19.000 -0.157 0.000 0.815 127 A HN 0.634 nan 8.150 nan 0.000 0.443 128 E N -0.193 119.921 120.200 -0.143 0.000 2.001 128 E HA -0.091 4.259 4.350 -0.001 0.000 0.193 128 E C 2.246 178.789 176.600 -0.096 0.000 0.994 128 E CA 0.935 57.278 56.400 -0.096 0.000 0.815 128 E CB -0.294 29.361 29.700 -0.075 0.000 0.770 128 E HN 0.468 nan 8.360 nan 0.000 0.453 129 A N 0.743 123.505 122.820 -0.096 0.000 1.997 129 A HA -0.229 4.090 4.320 -0.001 0.000 0.221 129 A C 2.195 179.721 177.584 -0.097 0.000 1.172 129 A CA 2.308 54.311 52.037 -0.058 0.000 0.645 129 A CB -0.700 18.299 19.000 -0.002 0.000 0.813 129 A HN 0.418 nan 8.150 nan 0.000 0.454 130 S N -2.018 113.555 115.700 -0.212 0.000 2.575 130 S HA 0.254 4.723 4.470 -0.001 0.000 0.215 130 S C 0.629 175.136 174.600 -0.155 0.000 0.966 130 S CA 0.723 58.689 58.200 -0.391 0.000 0.911 130 S CB -0.378 62.320 63.200 -0.838 0.000 0.780 130 S HN 0.895 nan 8.310 nan 0.000 0.514 131 S N 0.710 116.358 115.700 -0.087 0.000 3.749 131 S HA -0.136 4.333 4.470 -0.001 0.000 0.348 131 S C 0.005 174.595 174.600 -0.016 0.000 1.045 131 S CA 0.562 58.746 58.200 -0.026 0.000 1.051 131 S CB -2.261 60.953 63.200 0.023 0.000 0.898 131 S HN 0.677 nan 8.310 nan 0.000 0.472 132 S N 0.640 116.307 115.700 -0.055 0.000 2.475 132 S HA 0.279 4.749 4.470 -0.001 0.000 0.281 132 S C 1.242 175.825 174.600 -0.028 0.000 1.198 132 S CA -0.872 57.308 58.200 -0.034 0.000 1.063 132 S CB 1.374 64.532 63.200 -0.070 0.000 0.972 132 S HN 0.423 nan 8.310 nan 0.000 0.486 133 K N 1.377 121.773 120.400 -0.007 0.000 2.296 133 K HA 0.038 4.357 4.320 -0.001 0.000 0.200 133 K C 0.095 176.687 176.600 -0.013 0.000 1.048 133 K CA 0.742 57.024 56.287 -0.008 0.000 0.966 133 K CB 0.207 32.709 32.500 0.004 0.000 0.754 133 K HN 0.457 nan 8.250 nan 0.000 0.466 134 T N 1.362 115.908 114.554 -0.013 0.000 2.824 134 T HA 0.362 4.711 4.350 -0.001 0.000 0.282 134 T C -1.286 173.396 174.700 -0.030 0.000 0.993 134 T CA -0.719 61.370 62.100 -0.018 0.000 0.967 134 T CB 1.845 70.708 68.868 -0.007 0.000 0.960 134 T HN -0.104 nan 8.240 nan 0.000 0.441 135 L N 4.682 125.882 121.223 -0.039 0.000 2.324 135 L HA 0.580 4.920 4.340 -0.001 0.000 0.274 135 L C -0.881 175.960 176.870 -0.047 0.000 1.012 135 L CA -0.650 54.159 54.840 -0.052 0.000 0.859 135 L CB 0.797 42.816 42.059 -0.066 0.000 1.224 135 L HN 0.451 nan 8.230 nan 0.000 0.429 136 V N 5.989 125.879 119.914 -0.041 0.000 2.427 136 V HA 0.239 4.358 4.120 -0.001 0.000 0.268 136 V C 0.178 176.245 176.094 -0.046 0.000 1.046 136 V CA -0.391 61.885 62.300 -0.040 0.000 0.970 136 V CB 1.187 32.991 31.823 -0.031 0.000 1.001 136 V HN 0.498 nan 8.190 nan 0.000 0.476 137 V N 5.575 125.462 119.914 -0.046 0.000 2.259 137 V HA 0.469 4.589 4.120 -0.001 0.000 0.267 137 V C 0.698 176.772 176.094 -0.034 0.000 1.051 137 V CA -0.487 61.787 62.300 -0.042 0.000 0.830 137 V CB 1.069 32.866 31.823 -0.043 0.000 1.080 137 V HN 0.929 nan 8.190 nan 0.000 0.467 138 A N 3.703 126.509 122.820 -0.024 0.000 2.350 138 A HA 0.626 4.945 4.320 -0.001 0.000 0.293 138 A C 0.385 178.017 177.584 0.079 0.000 1.231 138 A CA 0.103 52.143 52.037 0.006 0.000 0.883 138 A CB 0.565 19.566 19.000 0.001 0.000 1.133 138 A HN 0.665 nan 8.150 nan 0.000 0.533 139 T N 0.528 115.063 114.554 -0.031 0.000 2.804 139 T HA 0.278 4.627 4.350 -0.001 0.000 0.272 139 T C 1.427 175.741 174.700 -0.643 0.000 0.986 139 T CA 0.020 62.069 62.100 -0.084 0.000 0.999 139 T CB 0.664 69.490 68.868 -0.069 0.000 1.307 139 T HN 0.751 nan 8.240 nan 0.000 0.586 140 N N -0.069 118.245 118.700 -0.644 0.000 2.457 140 N HA 0.048 4.787 4.740 -0.001 0.000 0.180 140 N C 0.492 175.745 175.510 -0.428 0.000 1.050 140 N CA 0.041 52.588 53.050 -0.837 0.000 0.906 140 N CB 0.088 38.402 38.487 -0.287 0.000 0.968 140 N HN 0.149 nan 8.380 nan 0.000 0.445 141 V N 1.431 121.182 119.914 -0.272 0.000 2.997 141 V HA 0.061 4.180 4.120 -0.001 0.000 0.311 141 V C 0.221 176.220 176.094 -0.158 0.000 1.066 141 V CA -0.239 61.962 62.300 -0.164 0.000 1.039 141 V CB 1.638 33.398 31.823 -0.105 0.000 1.081 141 V HN 0.084 nan 8.190 nan 0.000 0.467 142 D N 0.482 120.817 120.400 -0.108 0.000 2.350 142 D HA 0.386 5.026 4.640 -0.001 0.000 0.213 142 D C 0.556 176.812 176.300 -0.074 0.000 1.031 142 D CA 1.015 54.961 54.000 -0.089 0.000 0.861 142 D CB 0.609 41.369 40.800 -0.067 0.000 0.926 142 D HN 0.756 nan 8.370 nan 0.000 0.520 143 G N -0.910 107.848 108.800 -0.069 0.000 2.494 143 G HA2 0.370 4.329 3.960 -0.001 0.000 0.308 143 G HA3 0.370 4.329 3.960 -0.001 0.000 0.308 143 G C -0.867 174.003 174.900 -0.051 0.000 1.263 143 G CA -0.683 44.382 45.100 -0.060 0.000 0.840 143 G HN -0.059 nan 8.290 nan 0.000 0.479 159 P HA -0.009 nan 4.420 nan 0.000 0.214 159 P C 0.098 177.321 177.300 -0.128 0.000 1.162 159 P CA 1.445 64.549 63.100 0.007 0.000 0.871 159 P CB 0.640 32.447 31.700 0.179 0.000 0.783 160 H N -1.048 118.015 119.070 -0.011 0.000 2.864 160 H HA 0.769 5.325 4.556 -0.001 0.000 0.354 160 H C 0.208 175.529 175.328 -0.012 0.000 1.208 160 H CA -0.740 55.301 56.048 -0.011 0.000 1.191 160 H CB 1.545 31.302 29.762 -0.010 0.000 1.889 160 H HN -0.001 nan 8.280 nan 0.000 0.574 183 L N -0.172 121.042 121.223 -0.016 0.000 2.434 183 L HA -0.271 4.068 4.340 -0.001 0.000 0.244 183 L C 0.150 177.003 176.870 -0.028 0.000 1.169 183 L CA 2.368 57.195 54.840 -0.022 0.000 0.804 183 L CB -0.349 41.696 42.059 -0.024 0.000 1.020 183 L HN 0.524 nan 8.230 nan 0.000 0.414 184 L N 0.904 122.110 121.223 -0.029 0.000 2.337 184 L HA 0.247 4.586 4.340 -0.001 0.000 0.269 184 L C -0.124 176.728 176.870 -0.030 0.000 1.018 184 L CA -0.917 53.903 54.840 -0.034 0.000 0.876 184 L CB 0.867 42.905 42.059 -0.035 0.000 1.236 184 L HN 0.393 nan 8.230 nan 0.000 0.436 185 D N 3.770 124.151 120.400 -0.031 0.000 2.300 185 D HA -0.014 4.625 4.640 -0.001 0.000 0.235 185 D C -1.719 174.565 176.300 -0.027 0.000 1.338 185 D CA -0.870 53.114 54.000 -0.027 0.000 0.903 185 D CB 0.411 41.194 40.800 -0.029 0.000 1.180 185 D HN 0.196 nan 8.370 nan 0.000 0.485 186 P HA -0.214 nan 4.420 nan 0.000 0.213 186 P C 2.014 179.299 177.300 -0.024 0.000 1.170 186 P CA 0.968 64.055 63.100 -0.021 0.000 0.902 186 P CB -0.070 31.619 31.700 -0.018 0.000 0.789 187 L N 0.212 121.420 121.223 -0.025 0.000 2.013 187 L HA -0.159 4.181 4.340 -0.001 0.000 0.212 187 L C 2.596 179.447 176.870 -0.033 0.000 1.073 187 L CA 2.432 57.256 54.840 -0.027 0.000 0.753 187 L CB -1.683 40.361 42.059 -0.026 0.000 0.890 187 L HN -0.039 nan 8.230 nan 0.000 0.432 188 A N -0.263 122.534 122.820 -0.039 0.000 1.917 188 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 188 A C 2.261 179.820 177.584 -0.041 0.000 1.182 188 A CA 2.340 54.348 52.037 -0.047 0.000 0.633 188 A CB -0.969 17.999 19.000 -0.053 0.000 0.819 188 A HN 0.579 nan 8.150 nan 0.000 0.448 189 I N -0.711 119.839 120.570 -0.033 0.000 2.202 189 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 189 I C 2.510 178.611 176.117 -0.026 0.000 1.091 189 I CA 1.792 63.075 61.300 -0.028 0.000 1.368 189 I CB -0.368 37.618 38.000 -0.023 0.000 1.058 189 I HN 0.386 nan 8.210 nan 0.000 0.410 190 K N 1.380 121.765 120.400 -0.025 0.000 2.044 190 K HA -0.220 4.099 4.320 -0.001 0.000 0.210 190 K C 2.132 178.717 176.600 -0.026 0.000 1.049 190 K CA 1.656 57.929 56.287 -0.023 0.000 0.927 190 K CB 0.049 32.536 32.500 -0.021 0.000 0.713 190 K HN 0.165 nan 8.250 nan 0.000 0.443 191 I N 1.412 121.963 120.570 -0.031 0.000 2.133 191 I HA -0.212 3.957 4.170 -0.001 0.000 0.238 191 I C 2.566 178.661 176.117 -0.037 0.000 1.074 191 I CA 1.239 62.517 61.300 -0.036 0.000 1.342 191 I CB -1.442 36.531 38.000 -0.044 0.000 1.053 191 I HN 0.184 nan 8.210 nan 0.000 0.404 192 V N -0.897 118.993 119.914 -0.039 0.000 2.568 192 V HA -0.230 3.889 4.120 -0.001 0.000 0.253 192 V C 2.117 178.194 176.094 -0.028 0.000 1.072 192 V CA 1.633 63.910 62.300 -0.037 0.000 1.084 192 V CB -0.999 30.801 31.823 -0.038 0.000 0.676 192 V HN 0.403 nan 8.190 nan 0.000 0.469 193 E N 1.288 121.473 120.200 -0.025 0.000 2.014 193 E HA -0.145 4.204 4.350 -0.001 0.000 0.190 193 E C 2.445 179.034 176.600 -0.018 0.000 0.980 193 E CA 1.202 57.591 56.400 -0.019 0.000 0.807 193 E CB -0.297 29.392 29.700 -0.017 0.000 0.770 193 E HN 0.758 nan 8.360 nan 0.000 0.451 194 R N 0.478 120.966 120.500 -0.019 0.000 2.170 194 R HA -0.065 4.274 4.340 -0.001 0.000 0.242 194 R C 1.533 177.822 176.300 -0.018 0.000 1.145 194 R CA 1.794 57.883 56.100 -0.018 0.000 0.984 194 R CB -0.202 30.087 30.300 -0.018 0.000 0.869 194 R HN -0.081 nan 8.270 nan 0.000 0.455 195 S N 0.031 115.718 115.700 -0.022 0.000 2.554 195 S HA 0.200 4.669 4.470 -0.001 0.000 0.226 195 S C -0.604 173.983 174.600 -0.021 0.000 0.980 195 S CA -0.444 57.742 58.200 -0.023 0.000 0.939 195 S CB 0.390 63.572 63.200 -0.031 0.000 0.832 195 S HN 0.321 nan 8.310 nan 0.000 0.486 196 K N 1.494 121.883 120.400 -0.019 0.000 3.689 196 K HA -0.172 4.147 4.320 -0.001 0.000 0.276 196 K C -0.928 175.661 176.600 -0.017 0.000 0.932 196 K CA 0.464 56.741 56.287 -0.015 0.000 0.758 196 K CB -1.618 30.876 32.500 -0.010 0.000 1.500 196 K HN 0.443 nan 8.250 nan 0.000 0.448 197 I N 1.565 122.121 120.570 -0.024 0.000 2.354 197 I HA 0.196 4.366 4.170 -0.001 0.000 0.292 197 I C 0.787 176.890 176.117 -0.025 0.000 0.989 197 I CA -0.820 60.463 61.300 -0.028 0.000 1.188 197 I CB 1.343 39.319 38.000 -0.042 0.000 1.342 197 I HN 0.220 nan 8.210 nan 0.000 0.457 198 R N 6.131 126.619 120.500 -0.020 0.000 2.234 198 R HA 0.528 4.867 4.340 -0.001 0.000 0.324 198 R C -1.420 174.864 176.300 -0.027 0.000 1.054 198 R CA -0.490 55.600 56.100 -0.018 0.000 0.912 198 R CB 0.991 31.286 30.300 -0.008 0.000 1.030 198 R HN 0.380 nan 8.270 nan 0.000 0.455 199 V N 5.711 125.606 119.914 -0.031 0.000 2.465 199 V HA 0.249 4.369 4.120 -0.001 0.000 0.279 199 V C -0.078 175.990 176.094 -0.044 0.000 1.045 199 V CA -0.670 61.607 62.300 -0.039 0.000 0.938 199 V CB 1.128 32.927 31.823 -0.040 0.000 0.986 199 V HN 0.659 nan 8.190 nan 0.000 0.467 200 I N 5.620 126.163 120.570 -0.047 0.000 2.359 200 I HA 0.301 4.470 4.170 -0.001 0.000 0.284 200 I C 0.002 176.087 176.117 -0.054 0.000 1.018 200 I CA -0.059 61.208 61.300 -0.055 0.000 1.173 200 I CB 1.602 39.572 38.000 -0.050 0.000 1.326 200 I HN 0.288 nan 8.210 nan 0.000 0.462 201 V N 8.047 127.925 119.914 -0.059 0.000 2.488 201 V HA 0.564 4.684 4.120 -0.001 0.000 0.277 201 V C 0.334 176.390 176.094 -0.063 0.000 1.046 201 V CA -0.239 62.027 62.300 -0.057 0.000 0.986 201 V CB 0.867 32.657 31.823 -0.055 0.000 0.989 201 V HN 0.826 nan 8.190 nan 0.000 0.475 202 M N 3.136 122.699 119.600 -0.062 0.000 2.843 202 M HA 0.628 5.107 4.480 -0.001 0.000 0.273 202 M C -0.882 175.364 176.300 -0.091 0.000 1.286 202 M CA -0.748 54.513 55.300 -0.066 0.000 0.807 202 M CB 1.934 34.505 32.600 -0.048 0.000 1.684 202 M HN 0.300 nan 8.290 nan 0.000 0.458 203 N N 0.733 119.372 118.700 -0.101 0.000 2.426 203 N HA 0.215 4.954 4.740 -0.001 0.000 0.275 203 N C -0.154 175.304 175.510 -0.087 0.000 1.019 203 N CA -0.269 52.672 53.050 -0.181 0.000 0.941 203 N CB 0.918 39.309 38.487 -0.159 0.000 1.123 203 N HN 0.856 nan 8.380 nan 0.000 0.486 204 Y N 2.743 123.041 120.300 -0.003 0.000 2.569 204 Y HA 0.044 4.593 4.550 -0.001 0.000 0.293 204 Y C 1.883 177.827 175.900 0.073 0.000 1.144 204 Y CA 0.396 58.494 58.100 -0.003 0.000 1.321 204 Y CB -0.441 38.011 38.460 -0.013 0.000 0.982 204 Y HN 0.425 nan 8.280 nan 0.000 0.558 205 R N 1.587 122.254 120.500 0.279 0.000 2.280 205 R HA 0.037 4.376 4.340 -0.001 0.000 0.207 205 R C 0.835 177.209 176.300 0.123 0.000 1.043 205 R CA 0.930 57.165 56.100 0.224 0.000 1.006 205 R CB -0.178 30.178 30.300 0.093 0.000 0.885 205 R HN 0.418 nan 8.270 nan 0.000 0.467 206 K N -0.429 120.021 120.400 0.084 0.000 2.455 206 K HA 0.172 4.491 4.320 -0.001 0.000 0.206 206 K C 0.923 177.551 176.600 0.047 0.000 1.027 206 K CA -0.184 56.132 56.287 0.048 0.000 1.113 206 K CB 0.432 32.941 32.500 0.013 0.000 0.850 206 K HN 0.111 nan 8.250 nan 0.000 0.503 207 L N 1.737 123.003 121.223 0.071 0.000 2.189 207 L HA -0.291 4.048 4.340 -0.001 0.000 0.214 207 L C 1.795 178.687 176.870 0.035 0.000 1.097 207 L CA 1.668 56.533 54.840 0.041 0.000 0.764 207 L CB -0.631 41.448 42.059 0.032 0.000 0.900 207 L HN 0.440 nan 8.230 nan 0.000 0.436 208 N N 0.363 119.090 118.700 0.046 0.000 2.149 208 N HA -0.253 4.487 4.740 -0.001 0.000 0.188 208 N C 1.536 177.062 175.510 0.027 0.000 1.019 208 N CA 1.323 54.396 53.050 0.038 0.000 0.857 208 N CB -0.349 38.162 38.487 0.040 0.000 0.997 208 N HN 0.230 nan 8.380 nan 0.000 0.426 209 R N -0.579 119.935 120.500 0.023 0.000 2.391 209 R HA 0.220 4.559 4.340 -0.001 0.000 0.249 209 R C 1.097 177.404 176.300 0.011 0.000 0.957 209 R CA -0.252 55.858 56.100 0.015 0.000 1.093 209 R CB -0.217 30.091 30.300 0.012 0.000 1.156 209 R HN 0.225 nan 8.270 nan 0.000 0.526 210 I N 1.397 121.974 120.570 0.012 0.000 2.229 210 I HA -0.367 3.802 4.170 -0.001 0.000 0.250 210 I C 1.590 177.711 176.117 0.006 0.000 1.096 210 I CA 1.672 62.976 61.300 0.006 0.000 1.358 210 I CB 0.021 38.025 38.000 0.007 0.000 1.047 210 I HN 0.120 nan 8.210 nan 0.000 0.422 211 I N 0.743 121.320 120.570 0.011 0.000 2.091 211 I HA -0.314 3.855 4.170 -0.001 0.000 0.239 211 I C 2.204 178.326 176.117 0.008 0.000 1.061 211 I CA 1.823 63.130 61.300 0.012 0.000 1.317 211 I CB -1.961 36.047 38.000 0.014 0.000 1.031 211 I HN 0.327 nan 8.210 nan 0.000 0.401 212 D N 0.878 121.283 120.400 0.007 0.000 2.178 212 D HA -0.132 4.507 4.640 -0.001 0.000 0.201 212 D C 2.324 178.623 176.300 -0.002 0.000 0.980 212 D CA 0.935 54.938 54.000 0.004 0.000 0.842 212 D CB 0.045 40.847 40.800 0.005 0.000 0.948 212 D HN 0.268 nan 8.370 nan 0.000 0.472 213 I N 1.089 121.656 120.570 -0.006 0.000 2.286 213 I HA -0.205 3.964 4.170 -0.001 0.000 0.248 213 I C 2.480 178.586 176.117 -0.018 0.000 1.115 213 I CA 0.791 62.081 61.300 -0.017 0.000 1.392 213 I CB -0.878 37.110 38.000 -0.019 0.000 1.065 213 I HN 0.054 nan 8.210 nan 0.000 0.418 214 L N 0.036 121.254 121.223 -0.008 0.000 2.376 214 L HA -0.152 4.188 4.340 -0.001 0.000 0.219 214 L C 2.318 179.189 176.870 0.000 0.000 1.133 214 L CA 0.950 55.788 54.840 -0.005 0.000 0.816 214 L CB -0.287 41.774 42.059 0.004 0.000 0.933 214 L HN 0.273 nan 8.230 nan 0.000 0.449 215 K N -0.523 119.878 120.400 0.002 0.000 2.159 215 K HA 0.264 4.583 4.320 -0.001 0.000 0.210 215 K C 1.088 177.695 176.600 0.011 0.000 1.026 215 K CA 0.828 57.120 56.287 0.008 0.000 0.959 215 K CB 0.180 32.686 32.500 0.010 0.000 0.890 215 K HN 0.165 nan 8.250 nan 0.000 0.459 216 G N 0.879 109.684 108.800 0.008 0.000 4.571 216 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.226 216 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.226 216 G C -0.174 174.734 174.900 0.014 0.000 1.529 216 G CA -0.270 44.839 45.100 0.016 0.000 1.161 216 G HN 0.211 nan 8.290 nan 0.000 0.572 217 E N -0.881 119.320 120.200 0.002 0.000 2.661 217 E HA 0.153 4.502 4.350 -0.001 0.000 0.202 217 E C 0.199 176.796 176.600 -0.004 0.000 0.911 217 E CA 0.005 56.407 56.400 0.003 0.000 1.581 217 E CB 0.673 30.378 29.700 0.007 0.000 1.667 217 E HN 0.180 nan 8.360 nan 0.000 0.911 218 E N 0.332 120.526 120.200 -0.010 0.000 2.232 218 E HA 0.271 4.621 4.350 -0.001 0.000 0.265 218 E C -0.773 175.812 176.600 -0.025 0.000 1.001 218 E CA -0.776 55.616 56.400 -0.013 0.000 0.870 218 E CB 1.707 31.403 29.700 -0.008 0.000 1.175 218 E HN -0.058 nan 8.360 nan 0.000 0.407 219 V N 2.882 122.781 119.914 -0.025 0.000 2.795 219 V HA 0.100 4.219 4.120 -0.001 0.000 0.298 219 V C 0.015 176.080 176.094 -0.049 0.000 1.107 219 V CA 1.445 63.724 62.300 -0.035 0.000 1.270 219 V CB -1.546 30.258 31.823 -0.033 0.000 0.831 219 V HN 0.673 nan 8.190 nan 0.000 0.473 220 S N 2.979 118.640 115.700 -0.065 0.000 2.608 220 S HA 0.440 4.910 4.470 -0.001 0.000 0.285 220 S C -0.968 173.564 174.600 -0.112 0.000 1.108 220 S CA -0.826 57.325 58.200 -0.081 0.000 0.858 220 S CB 1.585 64.739 63.200 -0.078 0.000 1.077 220 S HN 0.555 nan 8.310 nan 0.000 0.450 221 S N 2.046 117.683 115.700 -0.104 0.000 2.420 221 S HA 0.484 4.954 4.470 -0.001 0.000 0.313 221 S C -0.179 174.344 174.600 -0.128 0.000 1.079 221 S CA -0.661 57.469 58.200 -0.116 0.000 1.104 221 S CB -0.009 63.147 63.200 -0.072 0.000 0.969 221 S HN 0.632 nan 8.310 nan 0.000 0.471 222 I N 4.282 124.732 120.570 -0.200 0.000 2.282 222 I HA 0.219 4.388 4.170 -0.001 0.000 0.290 222 I C -0.631 175.442 176.117 -0.072 0.000 1.090 222 I CA -0.614 60.595 61.300 -0.151 0.000 1.231 222 I CB 0.211 38.086 38.000 -0.208 0.000 1.434 222 I HN 0.438 nan 8.210 nan 0.000 0.487 223 I N 6.305 126.849 120.570 -0.043 0.000 2.533 223 I HA 0.029 4.198 4.170 -0.001 0.000 0.284 223 I C 0.735 176.852 176.117 -0.001 0.000 1.109 223 I CA 0.375 61.666 61.300 -0.015 0.000 1.412 223 I CB -0.001 37.986 38.000 -0.021 0.000 1.396 223 I HN 0.404 nan 8.210 nan 0.000 0.543 224 E N 8.001 128.211 120.200 0.018 0.000 2.231 224 E HA 0.398 4.748 4.350 -0.001 0.000 0.277 224 E C -2.237 174.368 176.600 0.008 0.000 0.999 224 E CA -1.995 54.417 56.400 0.020 0.000 0.827 224 E CB 0.957 30.681 29.700 0.040 0.000 1.101 224 E HN 0.316 nan 8.360 nan 0.000 0.393 225 P HA 0.163 nan 4.420 nan 0.000 0.287 225 P C -0.429 176.871 177.300 -0.001 0.000 1.281 225 P CA -0.277 62.821 63.100 -0.003 0.000 0.781 225 P CB 0.871 32.566 31.700 -0.007 0.000 0.903 226 V N 0.000 119.912 119.914 -0.003 0.000 2.409 226 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 226 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 226 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556