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 1nrg_1_A DATA FIRST_RESID 49 DATA SEQUENCE EETHLTSLDP VKQFAAWFEE AVQCPDIGEA NAMCLATCTR DGKPSARMLL DATA SEQUENCE LKGFGKDGFR FFTNFESRKG KELDSNPFAS LVFYWEPLNR QVRVEGPVKK DATA SEQUENCE LPEEEAECYF HSRPKSSQIG AVVSHQSSVI PDREYLRKKN EELEQLYQDQ DATA SEQUENCE EVPKPKSWGG YVLYPQVMEF WQGQTNRLHD RIVFRRGLPT GDSPLGPMTH DATA SEQUENCE RGEEDWLYER LAP 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 49 E HA 0.000 nan 4.350 nan 0.000 0.291 49 E C 0.000 176.554 176.600 -0.076 0.000 1.382 49 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 49 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 50 E N -0.060 120.090 120.200 -0.084 0.000 1.072 50 E HA -0.152 4.196 4.350 -0.003 0.000 0.370 50 E C -0.409 176.094 176.600 -0.162 0.000 0.616 50 E CA 1.356 57.683 56.400 -0.123 0.000 1.392 50 E CB -0.178 29.436 29.700 -0.143 0.000 0.261 50 E HN 0.607 nan 8.360 nan 0.000 0.369 51 T N 3.751 118.226 114.554 -0.132 0.000 3.296 51 T HA 0.050 4.398 4.350 -0.003 0.000 0.285 51 T C -0.378 174.327 174.700 0.009 0.000 1.014 51 T CA -0.145 61.908 62.100 -0.077 0.000 0.920 51 T CB -0.086 68.752 68.868 -0.049 0.000 1.143 51 T HN 0.562 nan 8.240 nan 0.000 0.522 52 H N 0.488 119.548 119.070 -0.017 0.000 2.889 52 H HA -0.103 4.452 4.556 -0.003 0.000 0.324 52 H C -0.585 174.736 175.328 -0.013 0.000 1.274 52 H CA 0.633 56.687 56.048 0.008 0.000 1.176 52 H CB -1.838 27.956 29.762 0.053 0.000 1.479 52 H HN 0.454 nan 8.280 nan 0.000 0.438 53 L N -0.694 120.536 121.223 0.011 0.000 2.341 53 L HA 0.318 4.656 4.340 -0.003 0.000 0.267 53 L C 1.417 178.247 176.870 -0.068 0.000 1.009 53 L CA -0.552 54.240 54.840 -0.079 0.000 0.819 53 L CB 2.035 43.988 42.059 -0.175 0.000 1.323 53 L HN 0.004 nan 8.230 nan 0.000 0.425 54 T N -1.076 113.413 114.554 -0.108 0.000 3.033 54 T HA 0.031 4.379 4.350 -0.003 0.000 0.248 54 T C 0.434 175.078 174.700 -0.093 0.000 1.040 54 T CA 0.488 62.544 62.100 -0.073 0.000 1.133 54 T CB 0.259 69.090 68.868 -0.061 0.000 0.895 54 T HN 0.516 nan 8.240 nan 0.000 0.465 55 S N -0.564 115.042 115.700 -0.158 0.000 2.564 55 S HA 0.541 5.009 4.470 -0.003 0.000 0.274 55 S C -0.324 174.183 174.600 -0.156 0.000 1.124 55 S CA -0.769 57.348 58.200 -0.137 0.000 0.869 55 S CB 1.067 64.179 63.200 -0.147 0.000 1.105 55 S HN 0.189 nan 8.310 nan 0.000 0.472 56 L N 1.657 122.844 121.223 -0.060 0.000 2.607 56 L HA 0.341 4.679 4.340 -0.003 0.000 0.228 56 L C 0.207 177.059 176.870 -0.030 0.000 1.123 56 L CA 0.159 55.037 54.840 0.064 0.000 0.890 56 L CB 0.053 42.214 42.059 0.170 0.000 1.103 56 L HN 0.597 nan 8.230 nan 0.000 0.468 57 D N 0.870 121.151 120.400 -0.199 0.000 2.359 57 D HA 0.168 4.806 4.640 -0.003 0.000 0.230 57 D C -1.789 174.140 176.300 -0.620 0.000 1.118 57 D CA -2.110 51.711 54.000 -0.298 0.000 0.844 57 D CB 2.062 42.807 40.800 -0.091 0.000 1.059 57 D HN -0.144 nan 8.370 nan 0.000 0.493 58 P HA -0.148 nan 4.420 nan 0.000 0.218 58 P C 1.560 178.637 177.300 -0.372 0.000 1.148 58 P CA 0.529 62.953 63.100 -1.127 0.000 0.822 58 P CB 0.424 31.212 31.700 -1.520 0.000 0.784 59 V N -0.014 119.753 119.914 -0.246 0.000 2.515 59 V HA -0.204 3.914 4.120 -0.003 0.000 0.250 59 V C 2.180 178.336 176.094 0.103 0.000 1.058 59 V CA 1.732 64.052 62.300 0.033 0.000 1.064 59 V CB -0.991 30.856 31.823 0.041 0.000 0.675 59 V HN 0.179 nan 8.190 nan 0.000 0.461 60 K N -0.216 120.168 120.400 -0.027 0.000 2.228 60 K HA -0.159 4.160 4.320 -0.003 0.000 0.202 60 K C 2.208 178.759 176.600 -0.082 0.000 1.051 60 K CA 0.992 57.273 56.287 -0.009 0.000 0.960 60 K CB -0.070 32.404 32.500 -0.043 0.000 0.743 60 K HN 0.337 nan 8.250 nan 0.000 0.458 61 Q N 0.663 120.309 119.800 -0.256 0.000 2.172 61 Q HA -0.122 4.216 4.340 -0.003 0.000 0.200 61 Q C 1.660 177.487 176.000 -0.288 0.000 0.964 61 Q CA 1.253 56.770 55.803 -0.478 0.000 0.855 61 Q CB -0.221 27.877 28.738 -1.066 0.000 0.918 61 Q HN 0.312 nan 8.270 nan 0.000 0.444 62 F N 0.148 120.059 119.950 -0.066 0.000 2.146 62 F HA -0.020 4.505 4.527 -0.003 0.000 0.298 62 F C 1.870 177.726 175.800 0.093 0.000 1.096 62 F CA 1.412 59.506 58.000 0.156 0.000 1.275 62 F CB -0.513 38.548 39.000 0.102 0.000 1.008 62 F HN 0.139 nan 8.300 nan 0.000 0.480 63 A N 0.737 123.586 122.820 0.049 0.000 1.908 63 A HA -0.114 4.204 4.320 -0.003 0.000 0.218 63 A C 2.423 180.034 177.584 0.044 0.000 1.181 63 A CA 1.914 54.015 52.037 0.107 0.000 0.627 63 A CB -1.599 17.586 19.000 0.309 0.000 0.818 63 A HN 0.542 nan 8.150 nan 0.000 0.445 64 A N -1.596 121.242 122.820 0.029 0.000 1.877 64 A HA -0.134 4.185 4.320 -0.003 0.000 0.216 64 A C 1.944 179.601 177.584 0.121 0.000 1.186 64 A CA 1.549 53.622 52.037 0.060 0.000 0.620 64 A CB -0.813 18.217 19.000 0.050 0.000 0.822 64 A HN 0.702 nan 8.150 nan 0.000 0.443 65 W N -1.141 120.059 121.300 -0.166 0.000 2.388 65 W HA -0.040 4.618 4.660 -0.003 0.000 0.294 65 W C 2.024 178.258 176.519 -0.475 0.000 1.212 65 W CA 0.633 57.869 57.345 -0.182 0.000 1.271 65 W CB -1.178 28.342 29.460 0.101 0.000 1.126 65 W HN 0.434 nan 8.180 nan 0.000 0.535 66 F N 1.545 121.158 119.950 -0.563 0.000 2.102 66 F HA -0.215 4.310 4.527 -0.003 0.000 0.298 66 F C 2.453 177.944 175.800 -0.515 0.000 1.105 66 F CA 2.436 59.950 58.000 -0.809 0.000 1.239 66 F CB -0.870 37.565 39.000 -0.942 0.000 0.991 66 F HN -0.015 nan 8.300 nan 0.000 0.474 67 E N 0.080 120.141 120.200 -0.231 0.000 2.097 67 E HA -0.293 4.055 4.350 -0.003 0.000 0.196 67 E C 2.176 178.569 176.600 -0.345 0.000 1.000 67 E CA 1.789 58.040 56.400 -0.248 0.000 0.804 67 E CB -0.357 29.306 29.700 -0.061 0.000 0.740 67 E HN 0.625 nan 8.360 nan 0.000 0.454 68 E N -0.320 119.686 120.200 -0.324 0.000 2.085 68 E HA -0.212 4.136 4.350 -0.003 0.000 0.194 68 E C 1.968 178.282 176.600 -0.478 0.000 0.994 68 E CA 0.965 57.160 56.400 -0.342 0.000 0.801 68 E CB -0.121 29.389 29.700 -0.317 0.000 0.743 68 E HN 0.402 nan 8.360 nan 0.000 0.453 69 A N 0.445 122.814 122.820 -0.751 0.000 1.898 69 A HA -0.126 4.192 4.320 -0.003 0.000 0.216 69 A C 2.407 179.602 177.584 -0.649 0.000 1.181 69 A CA 1.021 52.523 52.037 -0.892 0.000 0.620 69 A CB -0.489 17.436 19.000 -1.792 0.000 0.819 69 A HN 0.139 nan 8.150 nan 0.000 0.442 70 V N 0.090 119.587 119.914 -0.695 0.000 2.407 70 V HA -0.319 3.799 4.120 -0.003 0.000 0.248 70 V C 2.556 178.458 176.094 -0.320 0.000 1.055 70 V CA 2.232 64.223 62.300 -0.515 0.000 1.049 70 V CB -0.921 30.554 31.823 -0.581 0.000 0.662 70 V HN 0.648 nan 8.190 nan 0.000 0.455 71 Q N -1.268 118.352 119.800 -0.301 0.000 2.291 71 Q HA -0.119 4.219 4.340 -0.003 0.000 0.206 71 Q C 1.354 177.244 176.000 -0.183 0.000 0.976 71 Q CA 0.897 56.577 55.803 -0.205 0.000 0.875 71 Q CB -0.159 28.467 28.738 -0.186 0.000 0.927 71 Q HN 0.660 nan 8.270 nan 0.000 0.450 72 C N 2.951 122.118 119.300 -0.222 0.000 2.464 72 C HA 0.181 4.639 4.460 -0.003 0.000 0.370 72 C C -0.960 173.948 174.990 -0.137 0.000 1.267 72 C CA -1.959 56.952 59.018 -0.178 0.000 1.781 72 C CB 0.366 27.980 27.740 -0.209 0.000 2.431 72 C HN 0.346 nan 8.230 nan 0.000 0.556 73 P HA -0.036 nan 4.420 nan 0.000 0.230 73 P C 0.538 177.803 177.300 -0.059 0.000 1.158 73 P CA 1.352 64.408 63.100 -0.072 0.000 0.769 73 P CB 0.122 31.787 31.700 -0.058 0.000 0.807 74 D N -0.309 120.052 120.400 -0.065 0.000 2.339 74 D HA 0.149 4.788 4.640 -0.003 0.000 0.217 74 D C 0.757 177.033 176.300 -0.040 0.000 1.050 74 D CA 0.200 54.172 54.000 -0.047 0.000 0.856 74 D CB 0.483 41.256 40.800 -0.045 0.000 0.922 74 D HN 0.309 nan 8.370 nan 0.000 0.518 75 I N 0.673 121.209 120.570 -0.057 0.000 2.330 75 I HA 0.197 4.365 4.170 -0.003 0.000 0.289 75 I C 1.619 177.728 176.117 -0.014 0.000 1.001 75 I CA -0.598 60.683 61.300 -0.032 0.000 1.193 75 I CB 2.144 40.089 38.000 -0.090 0.000 1.345 75 I HN -0.140 nan 8.210 nan 0.000 0.461 76 G N 5.394 114.209 108.800 0.026 0.000 2.505 76 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.214 76 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.214 76 G C 0.405 175.340 174.900 0.059 0.000 1.237 76 G CA 0.291 45.413 45.100 0.036 0.000 0.802 76 G HN 0.630 nan 8.290 nan 0.000 0.549 77 E N 0.492 120.758 120.200 0.109 0.000 2.207 77 E HA 0.509 4.858 4.350 -0.003 0.000 0.250 77 E C 0.713 177.467 176.600 0.257 0.000 0.890 77 E CA -0.420 56.077 56.400 0.162 0.000 0.749 77 E CB 1.765 31.571 29.700 0.178 0.000 1.193 77 E HN 0.226 nan 8.360 nan 0.000 0.423 78 A N 3.712 126.655 122.820 0.205 0.000 2.015 78 A HA -0.203 4.115 4.320 -0.003 0.000 0.219 78 A C 1.616 179.681 177.584 0.802 0.000 1.163 78 A CA 1.475 53.697 52.037 0.308 0.000 0.646 78 A CB -0.644 18.162 19.000 -0.323 0.000 0.806 78 A HN 0.742 nan 8.150 nan 0.000 0.448 79 N N -0.491 118.643 118.700 0.723 0.000 2.398 79 N HA 0.331 5.069 4.740 -0.003 0.000 0.188 79 N C 0.545 176.426 175.510 0.618 0.000 1.122 79 N CA 0.335 53.908 53.050 0.873 0.000 0.866 79 N CB 0.007 38.942 38.487 0.747 0.000 0.970 79 N HN 0.327 nan 8.380 nan 0.000 0.462 80 A N 1.702 124.795 122.820 0.456 0.000 2.488 80 A HA 0.416 4.734 4.320 -0.003 0.000 0.249 80 A C 0.226 177.878 177.584 0.113 0.000 1.083 80 A CA -0.281 51.903 52.037 0.244 0.000 0.768 80 A CB 0.035 19.148 19.000 0.188 0.000 1.017 80 A HN 0.540 nan 8.150 nan 0.000 0.496 81 M N 1.904 121.433 119.600 -0.119 0.000 2.622 81 M HA 0.602 5.080 4.480 -0.003 0.000 0.276 81 M C -1.138 174.944 176.300 -0.363 0.000 1.265 81 M CA -0.707 54.311 55.300 -0.470 0.000 0.850 81 M CB 1.708 33.692 32.600 -1.026 0.000 1.720 81 M HN 0.562 nan 8.290 nan 0.000 0.465 82 C N 3.090 122.146 119.300 -0.406 0.000 2.281 82 C HA 0.763 5.221 4.460 -0.003 0.000 0.325 82 C C -0.548 174.226 174.990 -0.359 0.000 1.282 82 C CA -0.555 58.279 59.018 -0.306 0.000 1.640 82 C CB 0.418 28.012 27.740 -0.243 0.000 2.288 82 C HN 0.833 nan 8.230 nan 0.000 0.507 83 L N 6.905 127.926 121.223 -0.336 0.000 2.264 83 L HA 0.718 5.056 4.340 -0.003 0.000 0.289 83 L C 0.185 176.903 176.870 -0.254 0.000 1.044 83 L CA 0.218 54.839 54.840 -0.365 0.000 0.807 83 L CB 1.045 42.809 42.059 -0.493 0.000 1.192 83 L HN 0.835 nan 8.230 nan 0.000 0.425 84 A N 3.723 126.411 122.820 -0.221 0.000 2.276 84 A HA 0.773 5.092 4.320 -0.003 0.000 0.316 84 A C -0.013 177.497 177.584 -0.122 0.000 1.229 84 A CA 0.107 52.052 52.037 -0.155 0.000 0.851 84 A CB 0.516 19.431 19.000 -0.141 0.000 1.165 84 A HN 0.811 nan 8.150 nan 0.000 0.513 85 T N -1.565 112.932 114.554 -0.095 0.000 2.831 85 T HA 0.796 5.144 4.350 -0.003 0.000 0.287 85 T C -0.189 174.488 174.700 -0.039 0.000 1.070 85 T CA -0.213 61.849 62.100 -0.063 0.000 1.010 85 T CB 1.019 69.841 68.868 -0.077 0.000 1.264 85 T HN 2.021 nan 8.240 nan 0.000 0.532 86 C N -0.560 118.731 119.300 -0.014 0.000 3.307 86 C HA 0.844 5.302 4.460 -0.003 0.000 0.333 86 C C 0.346 175.342 174.990 0.010 0.000 1.291 86 C CA -0.327 58.687 59.018 -0.007 0.000 1.273 86 C CB 0.740 28.475 27.740 -0.009 0.000 1.580 86 C HN 1.369 nan 8.230 nan 0.000 0.481 87 T N -0.443 114.114 114.554 0.006 0.000 2.813 87 T HA 0.333 4.682 4.350 -0.003 0.000 0.297 87 T C 1.018 175.731 174.700 0.021 0.000 1.036 87 T CA 0.157 62.265 62.100 0.013 0.000 1.044 87 T CB 0.694 69.566 68.868 0.006 0.000 0.993 87 T HN 1.014 nan 8.240 nan 0.000 0.535 88 R N 0.598 121.115 120.500 0.028 0.000 2.105 88 R HA -0.103 4.235 4.340 -0.003 0.000 0.239 88 R C 1.732 178.039 176.300 0.012 0.000 1.135 88 R CA 1.867 57.987 56.100 0.033 0.000 0.967 88 R CB -1.125 29.194 30.300 0.033 0.000 0.861 88 R HN 0.876 nan 8.270 nan 0.000 0.442 89 D N -1.218 119.186 120.400 0.006 0.000 2.363 89 D HA 0.059 4.697 4.640 -0.003 0.000 0.226 89 D C 0.288 176.584 176.300 -0.008 0.000 1.020 89 D CA 1.081 55.080 54.000 -0.002 0.000 0.892 89 D CB 0.002 40.802 40.800 -0.001 0.000 0.900 89 D HN 0.437 nan 8.370 nan 0.000 0.531 90 G N 1.032 109.827 108.800 -0.009 0.000 2.203 90 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.231 90 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.231 90 G C -0.313 174.577 174.900 -0.017 0.000 1.058 90 G CA -0.318 44.773 45.100 -0.016 0.000 0.781 90 G HN 0.160 nan 8.290 nan 0.000 0.496 91 K N 1.181 121.573 120.400 -0.013 0.000 2.389 91 K HA 0.442 4.760 4.320 -0.003 0.000 0.261 91 K C -2.242 174.347 176.600 -0.020 0.000 1.014 91 K CA -1.892 54.385 56.287 -0.016 0.000 0.920 91 K CB 2.755 35.248 32.500 -0.011 0.000 1.149 91 K HN 0.308 nan 8.250 nan 0.000 0.444 92 P HA 0.214 nan 4.420 nan 0.000 0.276 92 P C -0.535 176.742 177.300 -0.039 0.000 1.244 92 P CA -0.284 62.795 63.100 -0.036 0.000 0.801 92 P CB 1.243 32.916 31.700 -0.044 0.000 1.006 93 S N -0.326 115.345 115.700 -0.048 0.000 2.596 93 S HA 0.888 5.356 4.470 -0.003 0.000 0.270 93 S C -1.386 173.172 174.600 -0.071 0.000 1.155 93 S CA -0.764 57.406 58.200 -0.050 0.000 0.827 93 S CB 1.492 64.669 63.200 -0.038 0.000 1.130 93 S HN 0.776 nan 8.310 nan 0.000 0.467 94 A N 0.866 123.641 122.820 -0.075 0.000 2.605 94 A HA 0.938 5.256 4.320 -0.003 0.000 0.294 94 A C -1.154 176.374 177.584 -0.093 0.000 1.062 94 A CA -0.891 51.085 52.037 -0.101 0.000 0.682 94 A CB 1.571 20.503 19.000 -0.113 0.000 1.278 94 A HN 1.585 nan 8.150 nan 0.000 0.410 95 R N 1.113 121.544 120.500 -0.115 0.000 2.712 95 R HA 0.537 4.875 4.340 -0.003 0.000 0.272 95 R C -1.729 174.498 176.300 -0.121 0.000 1.032 95 R CA -0.812 55.231 56.100 -0.094 0.000 0.874 95 R CB 0.175 30.437 30.300 -0.064 0.000 1.256 95 R HN 0.608 nan 8.270 nan 0.000 0.468 96 M N 1.802 121.351 119.600 -0.085 0.000 2.242 96 M HA 0.513 4.992 4.480 -0.003 0.000 0.344 96 M C -0.013 176.244 176.300 -0.072 0.000 1.140 96 M CA -0.333 54.916 55.300 -0.085 0.000 1.160 96 M CB 0.090 32.669 32.600 -0.035 0.000 1.491 96 M HN 0.575 nan 8.290 nan 0.000 0.459 97 L N 1.900 123.070 121.223 -0.089 0.000 2.491 97 L HA 0.593 4.931 4.340 -0.003 0.000 0.254 97 L C -1.244 175.639 176.870 0.022 0.000 1.048 97 L CA -0.886 53.926 54.840 -0.046 0.000 0.855 97 L CB 2.539 44.491 42.059 -0.178 0.000 1.466 97 L HN 0.523 nan 8.230 nan 0.000 0.409 98 L N 1.933 123.231 121.223 0.124 0.000 2.322 98 L HA 0.428 4.766 4.340 -0.003 0.000 0.281 98 L C -0.543 176.496 176.870 0.282 0.000 1.014 98 L CA -0.762 54.209 54.840 0.219 0.000 0.815 98 L CB 2.005 44.219 42.059 0.258 0.000 1.247 98 L HN 0.333 nan 8.230 nan 0.000 0.421 99 L N 4.770 126.210 121.223 0.362 0.000 2.410 99 L HA 0.192 4.531 4.340 -0.003 0.000 0.273 99 L C -0.141 176.972 176.870 0.405 0.000 1.152 99 L CA 0.512 55.612 54.840 0.433 0.000 0.855 99 L CB 0.076 42.489 42.059 0.591 0.000 1.129 99 L HN 0.414 nan 8.230 nan 0.000 0.463 100 K N 5.012 125.625 120.400 0.354 0.000 2.961 100 K HA 0.581 4.899 4.320 -0.003 0.000 0.187 100 K C -0.349 176.380 176.600 0.215 0.000 1.110 100 K CA 0.125 56.579 56.287 0.278 0.000 0.968 100 K CB 0.595 33.228 32.500 0.223 0.000 1.287 100 K HN 0.912 nan 8.250 nan 0.000 0.578 101 G N 1.766 110.709 108.800 0.238 0.000 2.742 101 G HA2 0.014 3.973 3.960 -0.003 0.000 0.686 101 G HA3 0.014 3.973 3.960 -0.003 0.000 0.686 101 G C -0.975 173.990 174.900 0.108 0.000 1.220 101 G CA -1.099 44.055 45.100 0.091 0.000 0.783 101 G HN 0.273 nan 8.290 nan 0.000 0.646 102 F N -0.400 119.457 119.950 -0.156 0.000 2.678 102 F HA 0.953 5.478 4.527 -0.003 0.000 0.308 102 F C 0.385 176.011 175.800 -0.290 0.000 1.118 102 F CA -0.210 57.548 58.000 -0.404 0.000 0.959 102 F CB 1.283 39.869 39.000 -0.691 0.000 1.305 102 F HN 1.770 nan 8.300 nan 0.000 0.443 103 G N 1.615 110.271 108.800 -0.241 0.000 2.500 103 G HA2 0.245 4.204 3.960 -0.003 0.000 0.299 103 G HA3 0.245 4.204 3.960 -0.003 0.000 0.299 103 G C -0.729 174.123 174.900 -0.080 0.000 1.242 103 G CA -0.377 44.632 45.100 -0.151 0.000 0.859 103 G HN 0.861 nan 8.290 nan 0.000 0.481 104 K N -0.311 120.086 120.400 -0.005 0.000 2.148 104 K HA -0.003 4.315 4.320 -0.003 0.000 0.204 104 K C 1.652 178.322 176.600 0.117 0.000 1.050 104 K CA 2.031 58.360 56.287 0.071 0.000 0.942 104 K CB -0.054 32.504 32.500 0.097 0.000 0.724 104 K HN 0.315 nan 8.250 nan 0.000 0.446 105 D N -0.341 120.112 120.400 0.088 0.000 2.264 105 D HA 0.037 4.675 4.640 -0.003 0.000 0.208 105 D C 0.912 177.323 176.300 0.184 0.000 0.966 105 D CA 1.361 55.454 54.000 0.155 0.000 0.864 105 D CB 0.369 41.208 40.800 0.065 0.000 0.933 105 D HN 0.435 nan 8.370 nan 0.000 0.499 106 G N -1.001 107.807 108.800 0.014 0.000 2.340 106 G HA2 0.099 4.057 3.960 -0.003 0.000 0.282 106 G HA3 0.099 4.057 3.960 -0.003 0.000 0.282 106 G C -1.639 173.119 174.900 -0.238 0.000 1.312 106 G CA -1.088 44.006 45.100 -0.010 0.000 0.942 106 G HN -0.007 nan 8.290 nan 0.000 0.495 107 F N 1.456 121.450 119.950 0.074 0.000 2.411 107 F HA 0.695 5.220 4.527 -0.002 0.000 0.352 107 F C 1.082 176.963 175.800 0.135 0.000 1.123 107 F CA -0.450 57.615 58.000 0.108 0.000 1.044 107 F CB 1.826 40.870 39.000 0.074 0.000 1.135 107 F HN 0.233 nan 8.300 nan 0.000 0.461 108 R N 3.978 124.597 120.500 0.199 0.000 2.532 108 R HA 0.754 5.093 4.340 -0.003 0.000 0.295 108 R C -1.272 175.090 176.300 0.104 0.000 0.968 108 R CA -0.786 55.309 56.100 -0.009 0.000 0.916 108 R CB 1.678 31.912 30.300 -0.109 0.000 1.124 108 R HN 0.636 nan 8.270 nan 0.000 0.463 109 F N -0.535 119.274 119.950 -0.236 0.000 2.686 109 F HA 0.644 5.169 4.527 -0.003 0.000 0.311 109 F C -1.603 173.887 175.800 -0.516 0.000 1.128 109 F CA -1.485 56.413 58.000 -0.169 0.000 0.946 109 F CB 1.093 40.086 39.000 -0.011 0.000 1.336 109 F HN 0.202 nan 8.300 nan 0.000 0.457 110 F N 0.104 120.093 119.950 0.064 0.000 2.563 110 F HA 0.821 5.346 4.527 -0.003 0.000 0.316 110 F C 0.288 176.003 175.800 -0.142 0.000 1.076 110 F CA -0.628 57.221 58.000 -0.250 0.000 0.921 110 F CB 2.390 41.156 39.000 -0.389 0.000 1.209 110 F HN 0.911 nan 8.300 nan 0.000 0.462 111 T N 0.699 115.081 114.554 -0.286 0.000 2.677 111 T HA 0.220 4.568 4.350 -0.003 0.000 0.305 111 T C -1.993 172.418 174.700 -0.481 0.000 1.569 111 T CA -0.827 61.175 62.100 -0.163 0.000 0.984 111 T CB 1.379 70.332 68.868 0.142 0.000 1.629 111 T HN 0.565 nan 8.240 nan 0.000 0.494 112 N N 1.431 120.035 118.700 -0.160 0.000 2.419 112 N HA 0.282 5.020 4.740 -0.003 0.000 0.264 112 N C 1.106 176.620 175.510 0.007 0.000 1.031 112 N CA -0.267 52.699 53.050 -0.141 0.000 0.951 112 N CB 0.256 38.783 38.487 0.068 0.000 1.101 112 N HN 0.635 nan 8.380 nan 0.000 0.488 113 F N 1.563 121.534 119.950 0.035 0.000 2.250 113 F HA -0.112 4.413 4.527 -0.003 0.000 0.301 113 F C 1.589 177.441 175.800 0.087 0.000 1.077 113 F CA 0.668 58.713 58.000 0.076 0.000 1.348 113 F CB 0.329 39.332 39.000 0.006 0.000 1.040 113 F HN 0.494 nan 8.300 nan 0.000 0.509 114 E N 0.229 120.571 120.200 0.237 0.000 2.465 114 E HA 0.003 4.351 4.350 -0.003 0.000 0.191 114 E C 0.930 177.617 176.600 0.144 0.000 1.053 114 E CA -0.048 56.456 56.400 0.174 0.000 0.869 114 E CB 0.130 29.921 29.700 0.152 0.000 0.977 114 E HN 0.276 nan 8.360 nan 0.000 0.483 115 S N 0.313 116.100 115.700 0.146 0.000 2.617 115 S HA 0.129 4.597 4.470 -0.003 0.000 0.259 115 S C 1.226 175.886 174.600 0.099 0.000 1.301 115 S CA -0.751 57.519 58.200 0.117 0.000 0.984 115 S CB 1.717 64.987 63.200 0.115 0.000 0.954 115 S HN 0.077 nan 8.310 nan 0.000 0.572 116 R N 1.619 122.163 120.500 0.072 0.000 2.096 116 R HA -0.118 4.220 4.340 -0.003 0.000 0.235 116 R C 2.129 178.453 176.300 0.041 0.000 1.127 116 R CA 2.039 58.169 56.100 0.050 0.000 0.968 116 R CB -0.707 29.612 30.300 0.032 0.000 0.861 116 R HN 0.935 nan 8.270 nan 0.000 0.440 117 K N -1.174 119.251 120.400 0.041 0.000 2.155 117 K HA -0.004 4.314 4.320 -0.003 0.000 0.203 117 K C 2.009 178.626 176.600 0.029 0.000 1.052 117 K CA 1.445 57.739 56.287 0.012 0.000 0.948 117 K CB -0.485 32.011 32.500 -0.006 0.000 0.728 117 K HN 0.151 nan 8.250 nan 0.000 0.448 118 G N 1.869 110.740 108.800 0.118 0.000 2.402 118 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.216 118 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.216 118 G C 1.342 176.331 174.900 0.148 0.000 1.162 118 G CA 0.520 45.756 45.100 0.226 0.000 0.777 118 G HN 0.287 nan 8.290 nan 0.000 0.539 119 K N 0.240 120.702 120.400 0.103 0.000 2.148 119 K HA -0.002 4.317 4.320 -0.003 0.000 0.204 119 K C 2.365 178.985 176.600 0.033 0.000 1.050 119 K CA 0.999 57.327 56.287 0.068 0.000 0.942 119 K CB -0.032 32.505 32.500 0.060 0.000 0.724 119 K HN 0.386 nan 8.250 nan 0.000 0.446 120 E N 0.815 121.026 120.200 0.018 0.000 2.072 120 E HA -0.094 4.254 4.350 -0.003 0.000 0.190 120 E C 2.032 178.614 176.600 -0.030 0.000 0.982 120 E CA 0.670 57.068 56.400 -0.004 0.000 0.803 120 E CB 0.032 29.725 29.700 -0.012 0.000 0.755 120 E HN 0.188 nan 8.360 nan 0.000 0.453 121 L N 1.226 122.404 121.223 -0.074 0.000 2.046 121 L HA -0.204 4.135 4.340 -0.003 0.000 0.208 121 L C 1.895 178.709 176.870 -0.093 0.000 1.077 121 L CA 0.956 55.705 54.840 -0.152 0.000 0.747 121 L CB -0.287 41.532 42.059 -0.400 0.000 0.896 121 L HN 0.059 nan 8.230 nan 0.000 0.432 122 D N -0.543 119.841 120.400 -0.026 0.000 2.178 122 D HA -0.139 4.500 4.640 -0.003 0.000 0.201 122 D C 2.309 178.588 176.300 -0.035 0.000 0.980 122 D CA 1.620 55.605 54.000 -0.026 0.000 0.842 122 D CB -0.022 40.771 40.800 -0.012 0.000 0.948 122 D HN 0.347 nan 8.370 nan 0.000 0.472 123 S N -1.140 114.550 115.700 -0.017 0.000 2.524 123 S HA 0.027 4.495 4.470 -0.003 0.000 0.216 123 S C 0.676 175.281 174.600 0.008 0.000 0.987 123 S CA -0.237 57.961 58.200 -0.004 0.000 0.909 123 S CB 0.197 63.403 63.200 0.009 0.000 0.781 123 S HN 0.083 nan 8.310 nan 0.000 0.521 124 N N 1.478 120.177 118.700 -0.002 0.000 2.824 124 N HA 0.259 4.997 4.740 -0.003 0.000 0.224 124 N C -3.232 172.250 175.510 -0.047 0.000 1.418 124 N CA -1.233 51.852 53.050 0.059 0.000 0.743 124 N CB 1.252 39.812 38.487 0.122 0.000 1.395 124 N HN -0.067 nan 8.380 nan 0.000 0.548 125 P HA 0.104 nan 4.420 nan 0.000 0.235 125 P C -1.099 175.658 177.300 -0.904 0.000 1.670 125 P CA 0.447 63.241 63.100 -0.509 0.000 1.017 125 P CB -0.991 30.431 31.700 -0.463 0.000 1.945 126 F N 0.732 120.663 119.950 -0.032 0.000 2.578 126 F HA 0.702 5.227 4.527 -0.004 0.000 0.311 126 F C 0.199 175.972 175.800 -0.044 0.000 1.094 126 F CA -0.871 57.116 58.000 -0.023 0.000 0.923 126 F CB 2.137 41.126 39.000 -0.019 0.000 1.230 126 F HN 0.074 nan 8.300 nan 0.000 0.450 127 A N 0.962 123.857 122.820 0.125 0.000 2.602 127 A HA 0.910 5.229 4.320 -0.003 0.000 0.290 127 A C -1.420 176.155 177.584 -0.015 0.000 1.114 127 A CA -0.730 51.316 52.037 0.016 0.000 0.683 127 A CB 1.772 20.753 19.000 -0.031 0.000 1.281 127 A HN 0.583 nan 8.150 nan 0.000 0.416 128 S N -0.525 115.120 115.700 -0.091 0.000 2.549 128 S HA 0.768 5.236 4.470 -0.003 0.000 0.280 128 S C -1.108 173.361 174.600 -0.220 0.000 1.109 128 S CA -0.435 57.687 58.200 -0.130 0.000 0.905 128 S CB 1.292 64.422 63.200 -0.117 0.000 1.081 128 S HN 0.600 nan 8.310 nan 0.000 0.477 129 L N 1.679 122.740 121.223 -0.271 0.000 2.354 129 L HA 0.810 5.148 4.340 -0.003 0.000 0.269 129 L C -1.218 175.417 176.870 -0.393 0.000 1.005 129 L CA -1.036 53.565 54.840 -0.398 0.000 0.819 129 L CB 1.943 43.709 42.059 -0.489 0.000 1.311 129 L HN 0.339 nan 8.230 nan 0.000 0.423 130 V N 1.848 121.469 119.914 -0.488 0.000 2.525 130 V HA 0.443 4.561 4.120 -0.003 0.000 0.299 130 V C -0.933 174.838 176.094 -0.539 0.000 1.034 130 V CA -0.424 61.638 62.300 -0.397 0.000 0.863 130 V CB 1.631 33.269 31.823 -0.308 0.000 0.999 130 V HN 0.381 nan 8.190 nan 0.000 0.423 131 F N 4.423 124.178 119.950 -0.325 0.000 2.436 131 F HA 0.627 5.153 4.527 -0.002 0.000 0.340 131 F C -0.505 174.965 175.800 -0.551 0.000 1.113 131 F CA -0.631 57.075 58.000 -0.490 0.000 1.022 131 F CB 1.600 40.178 39.000 -0.703 0.000 1.128 131 F HN 0.512 nan 8.300 nan 0.000 0.466 132 Y N 3.908 123.888 120.300 -0.532 0.000 2.329 132 Y HA 0.400 4.949 4.550 -0.002 0.000 0.328 132 Y C -1.934 173.805 175.900 -0.269 0.000 0.992 132 Y CA -1.996 55.876 58.100 -0.380 0.000 1.151 132 Y CB 1.003 39.323 38.460 -0.233 0.000 1.150 132 Y HN 0.511 nan 8.280 nan 0.000 0.450 133 W N 7.386 128.476 121.300 -0.351 0.000 2.394 133 W HA 0.272 4.931 4.660 -0.002 0.000 0.312 133 W C 1.059 177.229 176.519 -0.581 0.000 0.981 133 W CA -0.761 56.357 57.345 -0.379 0.000 1.519 133 W CB 0.965 30.333 29.460 -0.154 0.000 1.304 133 W HN 0.699 nan 8.180 nan 0.000 0.412 134 E N 3.032 122.828 120.200 -0.674 0.000 2.070 134 E HA -0.182 4.166 4.350 -0.003 0.000 0.197 134 E C -0.766 175.753 176.600 -0.136 0.000 1.004 134 E CA 1.762 57.874 56.400 -0.480 0.000 0.805 134 E CB -0.788 28.728 29.700 -0.307 0.000 0.744 134 E HN 0.139 nan 8.360 nan 0.000 0.451 135 P HA -0.062 nan 4.420 nan 0.000 0.225 135 P C 1.098 178.361 177.300 -0.063 0.000 1.148 135 P CA 0.981 64.046 63.100 -0.059 0.000 0.779 135 P CB -0.071 31.589 31.700 -0.066 0.000 0.780 136 L N -2.508 118.678 121.223 -0.061 0.000 2.693 136 L HA 0.230 4.568 4.340 -0.003 0.000 0.235 136 L C 0.447 177.290 176.870 -0.046 0.000 1.127 136 L CA -0.058 54.728 54.840 -0.090 0.000 0.914 136 L CB -0.362 41.610 42.059 -0.145 0.000 1.193 136 L HN -0.061 nan 8.230 nan 0.000 0.502 137 N N 2.055 120.778 118.700 0.038 0.000 2.740 137 N HA -0.179 4.559 4.740 -0.003 0.000 0.248 137 N C -0.299 175.383 175.510 0.288 0.000 1.062 137 N CA 0.805 53.965 53.050 0.183 0.000 0.704 137 N CB -0.289 38.265 38.487 0.112 0.000 0.968 137 N HN 0.425 nan 8.380 nan 0.000 0.547 138 R N 0.336 121.006 120.500 0.283 0.000 2.750 138 R HA 0.469 4.807 4.340 -0.003 0.000 0.281 138 R C -0.371 176.222 176.300 0.489 0.000 0.972 138 R CA -0.572 55.752 56.100 0.375 0.000 0.912 138 R CB 2.236 32.543 30.300 0.011 0.000 1.187 138 R HN 0.215 nan 8.270 nan 0.000 0.464 139 Q N 1.862 122.031 119.800 0.616 0.000 2.331 139 Q HA 0.465 4.804 4.340 -0.003 0.000 0.272 139 Q C -1.813 174.382 176.000 0.325 0.000 1.062 139 Q CA -0.708 55.283 55.803 0.313 0.000 0.806 139 Q CB 2.523 31.261 28.738 -0.000 0.000 1.312 139 Q HN 0.380 nan 8.270 nan 0.000 0.431 140 V N 4.035 124.001 119.914 0.088 0.000 2.487 140 V HA 0.580 4.699 4.120 -0.003 0.000 0.298 140 V C -0.723 175.325 176.094 -0.076 0.000 1.028 140 V CA -0.653 61.642 62.300 -0.008 0.000 0.860 140 V CB 1.881 33.738 31.823 0.057 0.000 0.991 140 V HN 0.750 nan 8.190 nan 0.000 0.427 141 R N 3.161 123.544 120.500 -0.195 0.000 2.562 141 R HA 0.840 5.179 4.340 -0.003 0.000 0.298 141 R C -1.476 174.675 176.300 -0.249 0.000 0.961 141 R CA -0.657 55.326 56.100 -0.195 0.000 0.881 141 R CB 2.418 32.626 30.300 -0.155 0.000 1.159 141 R HN 0.496 nan 8.270 nan 0.000 0.450 142 V N 2.458 122.215 119.914 -0.262 0.000 2.577 142 V HA 0.345 4.463 4.120 -0.003 0.000 0.303 142 V C -0.582 175.408 176.094 -0.174 0.000 1.042 142 V CA -0.834 61.293 62.300 -0.288 0.000 0.872 142 V CB 1.958 33.437 31.823 -0.575 0.000 0.998 142 V HN 0.766 nan 8.190 nan 0.000 0.423 143 E N 2.379 122.535 120.200 -0.073 0.000 2.222 143 E HA 0.823 5.171 4.350 -0.003 0.000 0.267 143 E C -0.011 176.625 176.600 0.060 0.000 0.884 143 E CA -0.562 55.833 56.400 -0.008 0.000 0.764 143 E CB 2.615 32.321 29.700 0.009 0.000 1.169 143 E HN 0.967 nan 8.360 nan 0.000 0.413 144 G N 2.344 111.207 108.800 0.104 0.000 2.368 144 G HA2 0.312 4.271 3.960 -0.003 0.000 0.293 144 G HA3 0.312 4.271 3.960 -0.003 0.000 0.293 144 G C -3.114 171.918 174.900 0.221 0.000 1.467 144 G CA -0.911 44.293 45.100 0.174 0.000 0.804 144 G HN 0.284 nan 8.290 nan 0.000 0.535 145 P HA 0.507 nan 4.420 nan 0.000 0.277 145 P C -0.454 176.853 177.300 0.012 0.000 1.240 145 P CA -0.268 62.870 63.100 0.062 0.000 0.798 145 P CB 1.866 33.608 31.700 0.069 0.000 0.979 146 V N 2.101 121.939 119.914 -0.127 0.000 2.815 146 V HA 0.524 4.643 4.120 -0.003 0.000 0.314 146 V C 0.258 176.311 176.094 -0.068 0.000 1.064 146 V CA -0.572 61.699 62.300 -0.049 0.000 0.952 146 V CB 1.848 33.625 31.823 -0.077 0.000 1.020 146 V HN 0.547 nan 8.190 nan 0.000 0.439 147 K N 2.089 122.485 120.400 -0.007 0.000 2.468 147 K HA 0.451 4.770 4.320 -0.003 0.000 0.252 147 K C -0.821 175.752 176.600 -0.044 0.000 0.932 147 K CA -0.852 55.412 56.287 -0.038 0.000 0.794 147 K CB 2.214 34.677 32.500 -0.063 0.000 1.241 147 K HN 0.689 nan 8.250 nan 0.000 0.428 148 K N 3.898 124.211 120.400 -0.145 0.000 2.401 148 K HA 0.165 4.483 4.320 -0.003 0.000 0.278 148 K C -0.326 176.108 176.600 -0.276 0.000 1.018 148 K CA -0.250 55.804 56.287 -0.389 0.000 0.981 148 K CB 0.490 32.666 32.500 -0.539 0.000 0.933 148 K HN 0.484 nan 8.250 nan 0.000 0.477 149 L N 6.039 127.084 121.223 -0.295 0.000 2.436 149 L HA 0.278 4.616 4.340 -0.003 0.000 0.265 149 L C -1.672 175.152 176.870 -0.076 0.000 1.168 149 L CA -2.033 52.708 54.840 -0.165 0.000 0.815 149 L CB 0.504 42.457 42.059 -0.176 0.000 1.109 149 L HN 0.669 nan 8.230 nan 0.000 0.462 150 P HA 0.003 nan 4.420 nan 0.000 0.268 150 P C 0.155 177.487 177.300 0.054 0.000 1.205 150 P CA -0.224 62.877 63.100 0.002 0.000 0.771 150 P CB 0.903 32.608 31.700 0.007 0.000 0.858 151 E N 2.354 122.587 120.200 0.054 0.000 2.086 151 E HA -0.238 4.111 4.350 -0.003 0.000 0.205 151 E C 1.698 178.359 176.600 0.103 0.000 1.027 151 E CA 1.714 58.164 56.400 0.084 0.000 0.830 151 E CB -0.151 29.584 29.700 0.059 0.000 0.751 151 E HN 0.584 nan 8.360 nan 0.000 0.456 152 E N 0.467 120.717 120.200 0.084 0.000 2.153 152 E HA -0.208 4.141 4.350 -0.003 0.000 0.194 152 E C 1.968 178.644 176.600 0.127 0.000 0.988 152 E CA 0.999 57.456 56.400 0.094 0.000 0.811 152 E CB -0.458 29.284 29.700 0.070 0.000 0.746 152 E HN 0.440 nan 8.360 nan 0.000 0.466 153 E N 1.149 121.430 120.200 0.134 0.000 2.072 153 E HA -0.093 4.255 4.350 -0.003 0.000 0.191 153 E C 2.090 178.861 176.600 0.286 0.000 0.985 153 E CA 1.077 57.586 56.400 0.181 0.000 0.801 153 E CB -0.083 29.707 29.700 0.150 0.000 0.750 153 E HN 0.283 nan 8.360 nan 0.000 0.452 154 A N 1.254 124.263 122.820 0.315 0.000 1.933 154 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 154 A C 1.998 179.802 177.584 0.366 0.000 1.175 154 A CA 1.369 53.691 52.037 0.476 0.000 0.628 154 A CB -0.430 18.819 19.000 0.414 0.000 0.814 154 A HN 0.229 nan 8.150 nan 0.000 0.444 155 E N -0.528 119.797 120.200 0.209 0.000 2.038 155 E HA -0.219 4.129 4.350 -0.003 0.000 0.195 155 E C 2.248 178.933 176.600 0.141 0.000 1.000 155 E CA 1.388 57.862 56.400 0.123 0.000 0.803 155 E CB -0.960 28.824 29.700 0.139 0.000 0.750 155 E HN 0.666 nan 8.360 nan 0.000 0.448 156 C N 0.536 119.937 119.300 0.170 0.000 2.413 156 C HA -0.193 4.265 4.460 -0.003 0.000 0.276 156 C C 2.731 177.769 174.990 0.080 0.000 1.236 156 C CA 1.131 60.234 59.018 0.142 0.000 1.735 156 C CB -1.367 26.455 27.740 0.137 0.000 2.031 156 C HN 0.536 nan 8.230 nan 0.000 0.474 157 Y N -0.037 120.284 120.300 0.035 0.000 2.181 157 Y HA -0.140 4.408 4.550 -0.003 0.000 0.288 157 Y C 2.147 177.971 175.900 -0.127 0.000 1.146 157 Y CA 2.289 60.338 58.100 -0.085 0.000 1.164 157 Y CB -0.746 37.528 38.460 -0.310 0.000 0.982 157 Y HN 0.422 nan 8.280 nan 0.000 0.515 158 F N 0.434 120.112 119.950 -0.454 0.000 2.095 158 F HA -0.285 4.241 4.527 -0.003 0.000 0.298 158 F C 2.300 177.660 175.800 -0.733 0.000 1.104 158 F CA 2.147 59.692 58.000 -0.757 0.000 1.232 158 F CB -0.662 37.838 39.000 -0.834 0.000 0.987 158 F HN 0.145 nan 8.300 nan 0.000 0.475 159 H N -0.581 118.328 119.070 -0.269 0.000 2.559 159 H HA 0.029 4.583 4.556 -0.003 0.000 0.273 159 H C 2.383 177.512 175.328 -0.332 0.000 1.000 159 H CA 1.017 56.877 56.048 -0.314 0.000 1.195 159 H CB -0.591 29.099 29.762 -0.119 0.000 1.368 159 H HN 0.383 nan 8.280 nan 0.000 0.592 160 S N 0.133 115.638 115.700 -0.325 0.000 2.501 160 S HA 0.049 4.517 4.470 -0.003 0.000 0.220 160 S C 1.081 175.469 174.600 -0.354 0.000 0.997 160 S CA -0.399 57.633 58.200 -0.280 0.000 0.919 160 S CB 0.450 63.501 63.200 -0.247 0.000 0.778 160 S HN 0.179 nan 8.310 nan 0.000 0.523 161 R N 2.404 122.585 120.500 -0.531 0.000 2.707 161 R HA 0.378 4.716 4.340 -0.003 0.000 0.270 161 R C -2.506 173.593 176.300 -0.335 0.000 1.083 161 R CA -1.827 54.007 56.100 -0.443 0.000 1.182 161 R CB -0.385 29.578 30.300 -0.562 0.000 1.084 161 R HN 0.269 nan 8.270 nan 0.000 0.528 162 P HA -0.022 nan 4.420 nan 0.000 0.271 162 P C -0.261 176.901 177.300 -0.230 0.000 1.218 162 P CA -0.076 62.915 63.100 -0.183 0.000 0.780 162 P CB 0.873 32.505 31.700 -0.114 0.000 0.901 163 K N 2.087 122.373 120.400 -0.190 0.000 2.059 163 K HA -0.217 4.101 4.320 -0.003 0.000 0.212 163 K C 2.040 178.531 176.600 -0.182 0.000 1.050 163 K CA 2.601 58.770 56.287 -0.196 0.000 0.927 163 K CB -0.493 31.933 32.500 -0.123 0.000 0.714 163 K HN 0.551 nan 8.250 nan 0.000 0.447 164 S N -0.390 115.237 115.700 -0.121 0.000 2.400 164 S HA -0.129 4.339 4.470 -0.003 0.000 0.232 164 S C 2.086 176.623 174.600 -0.105 0.000 1.025 164 S CA 1.650 59.800 58.200 -0.084 0.000 0.993 164 S CB -0.233 62.938 63.200 -0.049 0.000 0.808 164 S HN 0.223 nan 8.310 nan 0.000 0.478 165 S N 1.832 117.440 115.700 -0.154 0.000 2.371 165 S HA -0.058 4.411 4.470 -0.003 0.000 0.224 165 S C 2.183 176.619 174.600 -0.274 0.000 1.029 165 S CA 1.089 59.191 58.200 -0.164 0.000 0.978 165 S CB -0.360 62.738 63.200 -0.169 0.000 0.833 165 S HN 0.657 nan 8.310 nan 0.000 0.466 166 Q N 0.615 120.129 119.800 -0.476 0.000 2.061 166 Q HA -0.069 4.269 4.340 -0.003 0.000 0.204 166 Q C 2.116 177.965 176.000 -0.250 0.000 0.984 166 Q CA 1.427 56.810 55.803 -0.701 0.000 0.846 166 Q CB -0.380 27.790 28.738 -0.947 0.000 0.902 166 Q HN 0.509 nan 8.270 nan 0.000 0.421 167 I N 0.551 121.009 120.570 -0.187 0.000 2.361 167 I HA -0.203 3.965 4.170 -0.003 0.000 0.251 167 I C 2.310 178.421 176.117 -0.010 0.000 1.133 167 I CA 1.087 62.347 61.300 -0.066 0.000 1.413 167 I CB -0.708 37.284 38.000 -0.014 0.000 1.073 167 I HN 0.319 nan 8.210 nan 0.000 0.424 168 G N 0.682 109.466 108.800 -0.028 0.000 2.422 168 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.218 168 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.218 168 G C 1.837 176.763 174.900 0.043 0.000 1.146 168 G CA 0.794 45.906 45.100 0.020 0.000 0.769 168 G HN 0.499 nan 8.290 nan 0.000 0.547 169 A N -0.021 122.806 122.820 0.013 0.000 2.015 169 A HA 0.197 4.515 4.320 -0.003 0.000 0.219 169 A C 2.485 180.075 177.584 0.009 0.000 1.163 169 A CA 1.570 53.627 52.037 0.033 0.000 0.646 169 A CB -0.220 18.717 19.000 -0.105 0.000 0.806 169 A HN 0.261 nan 8.150 nan 0.000 0.448 170 V N 0.149 120.069 119.914 0.010 0.000 2.488 170 V HA -0.159 3.960 4.120 -0.003 0.000 0.246 170 V C 2.588 178.710 176.094 0.048 0.000 1.046 170 V CA 1.669 63.977 62.300 0.014 0.000 1.053 170 V CB -0.678 31.181 31.823 0.061 0.000 0.679 170 V HN 0.502 nan 8.190 nan 0.000 0.458 171 V N -2.147 117.818 119.914 0.085 0.000 2.379 171 V HA -0.021 4.097 4.120 -0.003 0.000 0.245 171 V C 1.402 177.613 176.094 0.195 0.000 1.044 171 V CA 1.355 63.732 62.300 0.129 0.000 1.036 171 V CB -0.514 31.372 31.823 0.105 0.000 0.664 171 V HN 0.372 nan 8.190 nan 0.000 0.453 172 S N 0.327 116.116 115.700 0.149 0.000 2.430 172 S HA 0.258 4.726 4.470 -0.003 0.000 0.289 172 S C 0.136 174.824 174.600 0.146 0.000 1.143 172 S CA -0.521 57.796 58.200 0.194 0.000 1.067 172 S CB -0.487 62.811 63.200 0.162 0.000 0.964 172 S HN 0.650 nan 8.310 nan 0.000 0.485 173 H N 4.507 123.656 119.070 0.130 0.000 2.923 173 H HA 0.083 4.637 4.556 -0.003 0.000 0.251 173 H C 0.556 175.947 175.328 0.105 0.000 1.741 173 H CA -0.168 55.949 56.048 0.115 0.000 1.387 173 H CB 0.040 29.864 29.762 0.104 0.000 1.740 173 H HN 0.694 nan 8.280 nan 0.000 0.544 174 Q N 1.643 121.545 119.800 0.170 0.000 2.687 174 Q HA -0.152 4.186 4.340 -0.003 0.000 0.341 174 Q C 0.100 176.176 176.000 0.126 0.000 1.074 174 Q CA 0.769 56.658 55.803 0.144 0.000 1.115 174 Q CB 0.272 29.092 28.738 0.138 0.000 0.996 174 Q HN 0.808 nan 8.270 nan 0.000 0.397 175 S N 1.063 116.826 115.700 0.105 0.000 2.765 175 S HA -0.156 4.312 4.470 -0.003 0.000 0.266 175 S C -0.121 174.520 174.600 0.069 0.000 1.302 175 S CA 0.881 59.128 58.200 0.078 0.000 1.274 175 S CB -1.091 62.151 63.200 0.071 0.000 1.559 175 S HN 0.692 nan 8.310 nan 0.000 0.658 176 S N 1.095 116.848 115.700 0.087 0.000 2.601 176 S HA 0.483 4.951 4.470 -0.003 0.000 0.271 176 S C 0.677 175.287 174.600 0.016 0.000 1.305 176 S CA -0.544 57.691 58.200 0.058 0.000 1.022 176 S CB 1.156 64.403 63.200 0.077 0.000 0.940 176 S HN 0.325 nan 8.310 nan 0.000 0.525 177 V N 3.916 123.819 119.914 -0.017 0.000 2.637 177 V HA 0.239 4.358 4.120 -0.003 0.000 0.296 177 V C 0.307 176.333 176.094 -0.114 0.000 1.046 177 V CA 0.101 62.371 62.300 -0.049 0.000 1.066 177 V CB -0.349 31.445 31.823 -0.049 0.000 0.968 177 V HN 0.677 nan 8.190 nan 0.000 0.483 178 I N 3.285 123.769 120.570 -0.143 0.000 3.002 178 I HA 0.602 4.770 4.170 -0.003 0.000 0.310 178 I C -1.395 174.572 176.117 -0.251 0.000 1.087 178 I CA -1.959 59.160 61.300 -0.302 0.000 1.017 178 I CB 1.812 39.645 38.000 -0.278 0.000 1.226 178 I HN 0.370 nan 8.210 nan 0.000 0.443 179 P HA 0.099 nan 4.420 nan 0.000 0.221 179 P C -0.734 176.524 177.300 -0.070 0.000 1.155 179 P CA 1.091 64.093 63.100 -0.163 0.000 0.812 179 P CB -0.050 31.561 31.700 -0.148 0.000 0.801 180 D N -2.594 117.784 120.400 -0.038 0.000 2.764 180 D HA 0.065 4.703 4.640 -0.003 0.000 0.293 180 D C 0.880 177.225 176.300 0.076 0.000 1.287 180 D CA -0.865 53.150 54.000 0.025 0.000 0.768 180 D CB 0.401 41.224 40.800 0.038 0.000 1.288 180 D HN -0.137 nan 8.370 nan 0.000 0.426 181 R N -0.218 120.324 120.500 0.071 0.000 2.189 181 R HA -0.025 4.313 4.340 -0.003 0.000 0.223 181 R C 0.740 177.102 176.300 0.104 0.000 1.092 181 R CA 0.815 56.967 56.100 0.085 0.000 0.989 181 R CB -0.289 30.047 30.300 0.060 0.000 0.876 181 R HN 0.341 nan 8.270 nan 0.000 0.457 182 E N 0.971 121.232 120.200 0.101 0.000 2.106 182 E HA -0.188 4.161 4.350 -0.003 0.000 0.192 182 E C 1.601 178.276 176.600 0.125 0.000 0.984 182 E CA 1.005 57.460 56.400 0.092 0.000 0.806 182 E CB -0.437 29.307 29.700 0.073 0.000 0.750 182 E HN 0.469 nan 8.360 nan 0.000 0.458 183 Y N 1.210 121.524 120.300 0.022 0.000 2.151 183 Y HA -0.254 4.295 4.550 -0.002 0.000 0.284 183 Y C 2.175 178.095 175.900 0.034 0.000 1.166 183 Y CA 1.644 59.758 58.100 0.025 0.000 1.163 183 Y CB -0.234 38.239 38.460 0.023 0.000 0.974 183 Y HN -0.023 nan 8.280 nan 0.000 0.511 184 L N -0.506 120.869 121.223 0.253 0.000 2.027 184 L HA -0.197 4.141 4.340 -0.003 0.000 0.206 184 L C 2.735 179.639 176.870 0.057 0.000 1.074 184 L CA 1.528 56.462 54.840 0.157 0.000 0.745 184 L CB -0.555 41.602 42.059 0.163 0.000 0.898 184 L HN 0.080 nan 8.230 nan 0.000 0.433 185 R N 0.249 120.782 120.500 0.055 0.000 2.091 185 R HA -0.195 4.144 4.340 -0.003 0.000 0.238 185 R C 2.360 178.659 176.300 -0.001 0.000 1.136 185 R CA 1.662 57.779 56.100 0.029 0.000 0.959 185 R CB -0.027 30.294 30.300 0.034 0.000 0.856 185 R HN 0.283 nan 8.270 nan 0.000 0.437 186 K N -0.013 120.372 120.400 -0.024 0.000 2.001 186 K HA -0.113 4.205 4.320 -0.003 0.000 0.208 186 K C 2.042 178.591 176.600 -0.084 0.000 1.048 186 K CA 1.204 57.457 56.287 -0.056 0.000 0.932 186 K CB 0.012 32.465 32.500 -0.078 0.000 0.715 186 K HN -0.030 nan 8.250 nan 0.000 0.437 187 K N 1.011 121.325 120.400 -0.143 0.000 2.103 187 K HA -0.179 4.139 4.320 -0.003 0.000 0.207 187 K C 1.795 178.370 176.600 -0.041 0.000 1.048 187 K CA 1.505 57.712 56.287 -0.133 0.000 0.930 187 K CB -0.656 31.725 32.500 -0.198 0.000 0.716 187 K HN 0.160 nan 8.250 nan 0.000 0.444 188 N N 1.218 119.912 118.700 -0.011 0.000 2.084 188 N HA -0.179 4.559 4.740 -0.003 0.000 0.190 188 N C 1.734 177.253 175.510 0.016 0.000 1.030 188 N CA 1.437 54.500 53.050 0.021 0.000 0.849 188 N CB -0.024 38.481 38.487 0.029 0.000 1.012 188 N HN 0.099 nan 8.380 nan 0.000 0.423 189 E N 0.434 120.634 120.200 -0.000 0.000 2.110 189 E HA -0.139 4.209 4.350 -0.003 0.000 0.193 189 E C 1.617 178.209 176.600 -0.012 0.000 0.988 189 E CA 1.268 57.666 56.400 -0.003 0.000 0.804 189 E CB -0.045 29.649 29.700 -0.010 0.000 0.745 189 E HN 0.506 nan 8.360 nan 0.000 0.458 190 E N -0.318 119.866 120.200 -0.027 0.000 2.072 190 E HA -0.119 4.230 4.350 -0.003 0.000 0.191 190 E C 2.114 178.681 176.600 -0.055 0.000 0.985 190 E CA 0.811 57.184 56.400 -0.046 0.000 0.801 190 E CB -0.083 29.581 29.700 -0.060 0.000 0.750 190 E HN 0.269 nan 8.360 nan 0.000 0.452 191 L N 0.955 122.167 121.223 -0.018 0.000 2.141 191 L HA -0.156 4.182 4.340 -0.003 0.000 0.209 191 L C 2.172 179.090 176.870 0.080 0.000 1.094 191 L CA 1.016 55.862 54.840 0.011 0.000 0.763 191 L CB -0.268 41.887 42.059 0.161 0.000 0.908 191 L HN 0.137 nan 8.230 nan 0.000 0.437 192 E N 0.086 120.329 120.200 0.071 0.000 2.110 192 E HA -0.265 4.083 4.350 -0.003 0.000 0.193 192 E C 2.158 178.777 176.600 0.031 0.000 0.988 192 E CA 1.345 57.791 56.400 0.076 0.000 0.804 192 E CB -0.019 29.704 29.700 0.039 0.000 0.745 192 E HN 0.641 nan 8.360 nan 0.000 0.458 193 Q N 0.477 120.266 119.800 -0.018 0.000 2.245 193 Q HA -0.092 4.246 4.340 -0.003 0.000 0.201 193 Q C 2.235 178.188 176.000 -0.079 0.000 0.955 193 Q CA 0.662 56.443 55.803 -0.036 0.000 0.870 193 Q CB -0.210 28.505 28.738 -0.038 0.000 0.945 193 Q HN 0.205 nan 8.270 nan 0.000 0.461 194 L N 0.251 121.371 121.223 -0.172 0.000 2.056 194 L HA -0.090 4.248 4.340 -0.003 0.000 0.207 194 L C 1.267 177.941 176.870 -0.326 0.000 1.078 194 L CA 1.653 56.293 54.840 -0.332 0.000 0.749 194 L CB -0.316 41.392 42.059 -0.584 0.000 0.901 194 L HN 0.186 nan 8.230 nan 0.000 0.433 195 Y N -1.204 119.089 120.300 -0.011 0.000 2.468 195 Y HA 0.231 4.779 4.550 -0.003 0.000 0.268 195 Y C 0.856 176.745 175.900 -0.018 0.000 1.177 195 Y CA -0.747 57.346 58.100 -0.012 0.000 1.265 195 Y CB -0.182 38.273 38.460 -0.010 0.000 1.103 195 Y HN 0.201 nan 8.280 nan 0.000 0.522 196 Q N 1.792 121.645 119.800 0.088 0.000 2.308 196 Q HA -0.131 4.207 4.340 -0.003 0.000 0.313 196 Q C 0.490 176.516 176.000 0.043 0.000 1.075 196 Q CA 0.942 56.774 55.803 0.048 0.000 0.995 196 Q CB -0.110 28.637 28.738 0.015 0.000 1.107 196 Q HN 0.412 nan 8.270 nan 0.000 0.380 197 D N 1.869 122.286 120.400 0.029 0.000 3.028 197 D HA -0.228 4.410 4.640 -0.003 0.000 0.211 197 D C -0.698 175.616 176.300 0.022 0.000 1.136 197 D CA 1.395 55.404 54.000 0.015 0.000 0.987 197 D CB -0.279 40.525 40.800 0.007 0.000 1.128 197 D HN 0.729 nan 8.370 nan 0.000 0.406 198 Q N 0.019 119.855 119.800 0.060 0.000 2.248 198 Q HA 0.405 4.744 4.340 -0.003 0.000 0.263 198 Q C 0.225 176.250 176.000 0.041 0.000 1.007 198 Q CA -0.657 55.191 55.803 0.075 0.000 0.877 198 Q CB 1.991 30.821 28.738 0.153 0.000 1.315 198 Q HN 0.200 nan 8.270 nan 0.000 0.454 199 E N 0.703 120.900 120.200 -0.005 0.000 2.338 199 E HA 0.212 4.560 4.350 -0.003 0.000 0.272 199 E C -1.140 175.400 176.600 -0.100 0.000 1.029 199 E CA -0.445 55.903 56.400 -0.087 0.000 0.872 199 E CB 0.878 30.484 29.700 -0.156 0.000 1.015 199 E HN 0.223 nan 8.360 nan 0.000 0.417 200 V N 7.279 127.093 119.914 -0.167 0.000 2.432 200 V HA 0.281 4.399 4.120 -0.003 0.000 0.271 200 V C -1.822 174.314 176.094 0.069 0.000 1.046 200 V CA -1.545 60.541 62.300 -0.357 0.000 0.945 200 V CB 0.730 32.295 31.823 -0.430 0.000 0.992 200 V HN 0.781 nan 8.190 nan 0.000 0.471 201 P HA 0.183 nan 4.420 nan 0.000 0.278 201 P C -0.640 176.563 177.300 -0.163 0.000 1.238 201 P CA -0.656 62.475 63.100 0.052 0.000 0.794 201 P CB 1.046 32.761 31.700 0.025 0.000 0.955 202 K N 3.851 123.975 120.400 -0.459 0.000 2.368 202 K HA 0.222 4.540 4.320 -0.003 0.000 0.282 202 K C -2.143 174.094 176.600 -0.605 0.000 1.035 202 K CA -1.451 54.084 56.287 -1.253 0.000 0.973 202 K CB -0.361 31.453 32.500 -1.143 0.000 0.957 202 K HN 0.293 nan 8.250 nan 0.000 0.474 203 P HA 0.030 nan 4.420 nan 0.000 0.269 203 P C -0.157 177.068 177.300 -0.125 0.000 1.215 203 P CA -0.130 62.838 63.100 -0.219 0.000 0.780 203 P CB 0.646 32.255 31.700 -0.151 0.000 0.898 204 K N 0.651 121.024 120.400 -0.044 0.000 2.097 204 K HA -0.112 4.206 4.320 -0.003 0.000 0.206 204 K C 1.780 178.423 176.600 0.071 0.000 1.049 204 K CA 1.960 58.258 56.287 0.019 0.000 0.933 204 K CB -0.354 32.170 32.500 0.039 0.000 0.717 204 K HN 0.531 nan 8.250 nan 0.000 0.442 205 S N -0.553 115.179 115.700 0.053 0.000 2.561 205 S HA -0.085 4.383 4.470 -0.003 0.000 0.225 205 S C 0.183 174.673 174.600 -0.183 0.000 0.977 205 S CA -0.373 57.873 58.200 0.078 0.000 0.926 205 S CB -0.269 62.976 63.200 0.076 0.000 0.769 205 S HN 0.333 nan 8.310 nan 0.000 0.533 206 W N 1.026 122.079 121.300 -0.411 0.000 2.390 206 W HA 0.623 5.281 4.660 -0.003 0.000 0.312 206 W C 0.347 176.447 176.519 -0.698 0.000 1.123 206 W CA 0.503 57.516 57.345 -0.553 0.000 1.202 206 W CB 1.241 30.486 29.460 -0.357 0.000 1.251 206 W HN 0.295 nan 8.180 nan 0.000 0.511 207 G N 2.167 110.142 108.800 -1.374 0.000 2.500 207 G HA2 0.545 4.503 3.960 -0.003 0.000 0.299 207 G HA3 0.545 4.503 3.960 -0.003 0.000 0.299 207 G C -1.108 173.345 174.900 -0.745 0.000 1.242 207 G CA -0.208 44.394 45.100 -0.830 0.000 0.859 207 G HN 0.834 nan 8.290 nan 0.000 0.481 208 G N -1.892 106.613 108.800 -0.492 0.000 2.658 208 G HA2 0.703 4.662 3.960 -0.003 0.000 0.292 208 G HA3 0.703 4.662 3.960 -0.003 0.000 0.292 208 G C -2.061 172.313 174.900 -0.876 0.000 1.320 208 G CA -0.691 43.764 45.100 -1.076 0.000 0.933 208 G HN 0.523 nan 8.290 nan 0.000 0.476 209 Y N -1.630 118.089 120.300 -0.969 0.000 2.553 209 Y HA 0.618 5.167 4.550 -0.003 0.000 0.347 209 Y C -0.341 175.079 175.900 -0.799 0.000 1.019 209 Y CA -0.898 56.727 58.100 -0.792 0.000 1.032 209 Y CB 2.754 40.683 38.460 -0.886 0.000 1.284 209 Y HN 0.466 nan 8.280 nan 0.000 0.466 210 V N 4.486 124.254 119.914 -0.243 0.000 2.531 210 V HA 0.599 4.717 4.120 -0.003 0.000 0.301 210 V C -1.740 174.381 176.094 0.046 0.000 1.034 210 V CA -0.817 61.416 62.300 -0.111 0.000 0.865 210 V CB 1.501 33.287 31.823 -0.061 0.000 0.995 210 V HN 0.603 nan 8.190 nan 0.000 0.424 211 L N 8.017 129.351 121.223 0.184 0.000 2.257 211 L HA 0.534 4.872 4.340 -0.003 0.000 0.290 211 L C -1.016 176.026 176.870 0.288 0.000 1.044 211 L CA -0.432 54.550 54.840 0.236 0.000 0.810 211 L CB 0.761 42.986 42.059 0.277 0.000 1.193 211 L HN 0.753 nan 8.230 nan 0.000 0.425 212 Y N 8.359 128.739 120.300 0.133 0.000 2.436 212 Y HA 0.517 5.065 4.550 -0.003 0.000 0.343 212 Y C -2.169 173.845 175.900 0.191 0.000 1.008 212 Y CA -2.448 55.737 58.100 0.142 0.000 1.241 212 Y CB 0.609 39.112 38.460 0.072 0.000 1.153 212 Y HN 0.608 nan 8.280 nan 0.000 0.521 213 P HA 0.016 nan 4.420 nan 0.000 0.271 213 P C -0.751 176.509 177.300 -0.066 0.000 1.226 213 P CA 0.111 63.196 63.100 -0.024 0.000 0.765 213 P CB 1.496 33.319 31.700 0.204 0.000 0.835 214 Q N 1.479 121.336 119.800 0.095 0.000 2.402 214 Q HA 0.205 4.543 4.340 -0.003 0.000 0.231 214 Q C 0.312 176.462 176.000 0.251 0.000 0.888 214 Q CA 0.512 56.373 55.803 0.097 0.000 0.938 214 Q CB 0.763 29.571 28.738 0.117 0.000 1.086 214 Q HN 0.308 nan 8.270 nan 0.000 0.543 215 V N 1.327 121.397 119.914 0.261 0.000 2.808 215 V HA 0.515 4.633 4.120 -0.003 0.000 0.308 215 V C -0.799 175.377 176.094 0.137 0.000 1.099 215 V CA -0.418 62.035 62.300 0.255 0.000 0.920 215 V CB 2.296 34.199 31.823 0.134 0.000 1.014 215 V HN 0.099 nan 8.190 nan 0.000 0.425 216 M N 3.850 123.514 119.600 0.107 0.000 2.238 216 M HA 0.472 4.950 4.480 -0.003 0.000 0.278 216 M C -1.010 175.217 176.300 -0.123 0.000 1.040 216 M CA -0.250 54.973 55.300 -0.128 0.000 0.969 216 M CB 2.569 35.018 32.600 -0.252 0.000 1.694 216 M HN 0.811 nan 8.290 nan 0.000 0.472 217 E N 3.195 123.229 120.200 -0.277 0.000 2.199 217 E HA 0.595 4.943 4.350 -0.003 0.000 0.269 217 E C -1.782 174.557 176.600 -0.436 0.000 0.899 217 E CA -0.539 55.768 56.400 -0.155 0.000 0.772 217 E CB 1.542 31.246 29.700 0.008 0.000 1.155 217 E HN 0.509 nan 8.360 nan 0.000 0.408 218 F N 3.978 123.984 119.950 0.092 0.000 2.388 218 F HA 0.348 4.874 4.527 -0.002 0.000 0.358 218 F C -0.614 175.361 175.800 0.292 0.000 1.122 218 F CA -0.669 57.340 58.000 0.015 0.000 1.056 218 F CB 0.790 39.529 39.000 -0.435 0.000 1.155 218 F HN 0.449 nan 8.300 nan 0.000 0.461 219 W N 5.457 126.977 121.300 0.366 0.000 2.417 219 W HA 0.536 5.194 4.660 -0.002 0.000 0.315 219 W C -0.983 175.802 176.519 0.443 0.000 1.045 219 W CA -0.795 56.740 57.345 0.316 0.000 1.221 219 W CB 1.226 30.776 29.460 0.150 0.000 1.309 219 W HN 0.399 nan 8.180 nan 0.000 0.453 220 Q N 5.189 124.996 119.800 0.012 0.000 2.339 220 Q HA 0.498 4.837 4.340 -0.003 0.000 0.268 220 Q C 0.027 175.639 176.000 -0.646 0.000 1.027 220 Q CA -0.502 55.246 55.803 -0.091 0.000 0.759 220 Q CB 1.400 30.215 28.738 0.129 0.000 1.244 220 Q HN 0.607 nan 8.270 nan 0.000 0.464 221 G N 3.284 111.581 108.800 -0.838 0.000 2.544 221 G HA2 0.389 4.347 3.960 -0.003 0.000 0.242 221 G HA3 0.389 4.347 3.960 -0.003 0.000 0.242 221 G C -0.740 174.080 174.900 -0.133 0.000 1.247 221 G CA -0.226 44.414 45.100 -0.767 0.000 0.840 221 G HN 0.570 nan 8.290 nan 0.000 0.578 222 Q N 0.301 120.190 119.800 0.148 0.000 2.331 222 Q HA 0.259 4.598 4.340 -0.003 0.000 0.272 222 Q C 0.908 176.942 176.000 0.057 0.000 1.062 222 Q CA -0.657 55.169 55.803 0.040 0.000 0.806 222 Q CB 1.693 30.414 28.738 -0.029 0.000 1.312 222 Q HN 0.556 nan 8.270 nan 0.000 0.431 223 T N 1.144 115.718 114.554 0.033 0.000 2.778 223 T HA -0.159 4.190 4.350 -0.003 0.000 0.269 223 T C 1.269 175.973 174.700 0.006 0.000 1.050 223 T CA 1.943 64.063 62.100 0.033 0.000 1.137 223 T CB -0.053 68.826 68.868 0.019 0.000 0.860 223 T HN 0.605 nan 8.240 nan 0.000 0.468 224 N N 0.703 119.388 118.700 -0.025 0.000 2.521 224 N HA -0.065 4.674 4.740 -0.003 0.000 0.188 224 N C 0.817 176.273 175.510 -0.089 0.000 1.146 224 N CA 0.287 53.312 53.050 -0.042 0.000 0.893 224 N CB -0.202 38.261 38.487 -0.039 0.000 0.975 224 N HN 0.153 nan 8.380 nan 0.000 0.451 225 R N -1.086 119.321 120.500 -0.154 0.000 3.728 225 R HA -0.080 4.259 4.340 -0.003 0.000 0.478 225 R C -0.654 175.305 176.300 -0.567 0.000 0.932 225 R CA 0.478 56.368 56.100 -0.350 0.000 1.317 225 R CB -2.103 28.101 30.300 -0.160 0.000 1.987 225 R HN 0.360 nan 8.270 nan 0.000 0.509 226 L N 3.419 124.434 121.223 -0.347 0.000 2.466 226 L HA 0.228 4.566 4.340 -0.003 0.000 0.248 226 L C 0.542 177.274 176.870 -0.229 0.000 1.240 226 L CA -0.433 54.263 54.840 -0.240 0.000 1.180 226 L CB 0.143 42.136 42.059 -0.110 0.000 1.413 226 L HN -0.043 nan 8.230 nan 0.000 0.406 227 H N 0.808 119.808 119.070 -0.117 0.000 2.871 227 H HA 0.074 4.629 4.556 -0.003 0.000 0.355 227 H C -0.291 174.894 175.328 -0.237 0.000 1.092 227 H CA 0.005 55.862 56.048 -0.318 0.000 1.420 227 H CB 0.687 30.115 29.762 -0.556 0.000 1.400 227 H HN 0.338 nan 8.280 nan 0.000 0.604 228 D N 2.775 123.094 120.400 -0.135 0.000 2.277 228 D HA 0.221 4.859 4.640 -0.003 0.000 0.249 228 D C 0.319 176.615 176.300 -0.006 0.000 1.134 228 D CA -0.131 53.853 54.000 -0.027 0.000 0.863 228 D CB 1.229 42.050 40.800 0.035 0.000 1.143 228 D HN 0.345 nan 8.370 nan 0.000 0.458 229 R N 2.507 123.062 120.500 0.092 0.000 2.473 229 R HA 0.501 4.840 4.340 -0.003 0.000 0.303 229 R C -0.570 175.831 176.300 0.167 0.000 1.002 229 R CA -0.581 55.626 56.100 0.179 0.000 0.884 229 R CB 1.442 31.875 30.300 0.220 0.000 1.173 229 R HN 0.327 nan 8.270 nan 0.000 0.464 230 I N 3.560 124.251 120.570 0.201 0.000 2.411 230 I HA 0.313 4.481 4.170 -0.003 0.000 0.284 230 I C -0.558 175.694 176.117 0.224 0.000 1.012 230 I CA -0.930 60.461 61.300 0.152 0.000 1.119 230 I CB 2.025 40.069 38.000 0.074 0.000 1.261 230 I HN 0.188 nan 8.210 nan 0.000 0.448 231 V N 6.529 126.529 119.914 0.142 0.000 2.417 231 V HA 0.453 4.571 4.120 -0.003 0.000 0.291 231 V C -0.441 175.751 176.094 0.164 0.000 1.024 231 V CA -0.632 61.785 62.300 0.195 0.000 0.861 231 V CB 1.412 33.324 31.823 0.148 0.000 0.985 231 V HN 0.340 nan 8.190 nan 0.000 0.436 232 F N 4.239 124.299 119.950 0.183 0.000 2.422 232 F HA 0.818 5.343 4.527 -0.003 0.000 0.333 232 F C 0.582 176.612 175.800 0.384 0.000 1.095 232 F CA -0.569 57.580 58.000 0.249 0.000 1.038 232 F CB 1.674 40.648 39.000 -0.042 0.000 1.156 232 F HN 0.518 nan 8.300 nan 0.000 0.483 233 R N 1.804 122.732 120.500 0.713 0.000 2.668 233 R HA 0.599 4.937 4.340 -0.003 0.000 0.272 233 R C -1.453 175.086 176.300 0.398 0.000 1.019 233 R CA -1.237 55.180 56.100 0.528 0.000 0.894 233 R CB 1.740 32.197 30.300 0.263 0.000 1.228 233 R HN 0.597 nan 8.270 nan 0.000 0.460 234 R N 1.445 121.957 120.500 0.020 0.000 2.340 234 R HA 0.342 4.680 4.340 -0.003 0.000 0.300 234 R C 0.115 176.383 176.300 -0.053 0.000 1.069 234 R CA -0.417 55.549 56.100 -0.223 0.000 0.984 234 R CB 1.083 31.084 30.300 -0.498 0.000 1.003 234 R HN 0.787 nan 8.270 nan 0.000 0.459 235 G N 1.987 110.772 108.800 -0.025 0.000 2.420 235 G HA2 0.345 4.303 3.960 -0.003 0.000 0.284 235 G HA3 0.345 4.303 3.960 -0.003 0.000 0.284 235 G C 0.830 175.718 174.900 -0.020 0.000 1.177 235 G CA -0.816 44.283 45.100 -0.001 0.000 0.841 235 G HN 0.557 nan 8.290 nan 0.000 0.527 236 L N 1.751 122.968 121.223 -0.011 0.000 2.049 236 L HA 0.096 4.434 4.340 -0.003 0.000 0.203 236 L C -0.458 176.407 176.870 -0.009 0.000 1.074 236 L CA 0.527 55.359 54.840 -0.012 0.000 0.749 236 L CB -0.870 41.184 42.059 -0.009 0.000 0.907 236 L HN 0.349 nan 8.230 nan 0.000 0.439 237 P HA 0.017 nan 4.420 nan 0.000 0.254 237 P C 0.044 177.345 177.300 0.001 0.000 1.631 237 P CA 0.239 63.337 63.100 -0.003 0.000 0.861 237 P CB -0.361 31.337 31.700 -0.004 0.000 1.663 238 T N -0.229 114.325 114.554 0.001 0.000 2.928 238 T HA 0.364 4.712 4.350 -0.003 0.000 0.305 238 T C 1.343 176.049 174.700 0.011 0.000 1.035 238 T CA 1.372 63.478 62.100 0.009 0.000 1.145 238 T CB 0.040 68.910 68.868 0.004 0.000 0.963 238 T HN 0.420 nan 8.240 nan 0.000 0.545 239 G N 3.458 112.269 108.800 0.018 0.000 3.638 239 G HA2 -0.027 3.932 3.960 -0.003 0.000 0.196 239 G HA3 -0.027 3.932 3.960 -0.003 0.000 0.196 239 G C -0.228 174.684 174.900 0.019 0.000 1.315 239 G CA 0.303 45.413 45.100 0.018 0.000 0.944 239 G HN 0.755 nan 8.290 nan 0.000 0.434 240 D N 0.040 120.449 120.400 0.015 0.000 3.281 240 D HA 0.202 4.840 4.640 -0.003 0.000 0.140 240 D C -0.733 175.572 176.300 0.007 0.000 1.015 240 D CA 0.149 54.158 54.000 0.014 0.000 1.829 240 D CB -0.270 40.538 40.800 0.014 0.000 0.864 240 D HN 0.129 nan 8.370 nan 0.000 0.843 241 S N 1.758 117.461 115.700 0.004 0.000 2.256 241 S HA 0.327 4.796 4.470 -0.003 0.000 0.210 241 S C -2.460 172.135 174.600 -0.008 0.000 1.329 241 S CA -0.740 57.459 58.200 -0.002 0.000 1.267 241 S CB 0.975 64.172 63.200 -0.003 0.000 1.086 241 S HN 0.184 nan 8.310 nan 0.000 0.468 242 P HA -0.096 nan 4.420 nan 0.000 0.261 242 P C -0.261 177.022 177.300 -0.028 0.000 1.140 242 P CA 0.622 63.712 63.100 -0.016 0.000 0.757 242 P CB 0.320 32.014 31.700 -0.009 0.000 0.735 243 L N 2.629 123.824 121.223 -0.047 0.000 2.902 243 L HA 0.534 4.872 4.340 -0.003 0.000 0.229 243 L C 1.551 178.375 176.870 -0.076 0.000 1.324 243 L CA -0.431 54.373 54.840 -0.060 0.000 1.230 243 L CB -1.058 40.957 42.059 -0.073 0.000 2.134 243 L HN 0.393 nan 8.230 nan 0.000 0.567 244 G N -0.198 108.549 108.800 -0.088 0.000 2.670 244 G HA2 0.137 4.096 3.960 -0.003 0.000 0.233 244 G HA3 0.137 4.096 3.960 -0.003 0.000 0.233 244 G C -1.800 173.025 174.900 -0.125 0.000 1.251 244 G CA -0.394 44.650 45.100 -0.093 0.000 0.849 244 G HN 0.494 nan 8.290 nan 0.000 0.588 245 P HA -0.080 nan 4.420 nan 0.000 0.218 245 P C 1.436 178.661 177.300 -0.124 0.000 1.148 245 P CA 1.344 64.398 63.100 -0.076 0.000 0.822 245 P CB 0.147 31.824 31.700 -0.039 0.000 0.784 246 M N -1.973 117.524 119.600 -0.172 0.000 2.475 246 M HA 0.144 4.622 4.480 -0.003 0.000 0.283 246 M C -0.306 175.710 176.300 -0.474 0.000 1.165 246 M CA 0.312 55.477 55.300 -0.226 0.000 0.976 246 M CB 0.109 32.656 32.600 -0.089 0.000 1.428 246 M HN -0.249 nan 8.290 nan 0.000 0.495 247 T N 0.800 114.992 114.554 -0.602 0.000 2.792 247 T HA 0.450 4.798 4.350 -0.003 0.000 0.280 247 T C -0.472 173.726 174.700 -0.836 0.000 0.990 247 T CA -0.518 61.232 62.100 -0.584 0.000 0.960 247 T CB 1.191 69.891 68.868 -0.280 0.000 0.939 247 T HN 0.190 nan 8.240 nan 0.000 0.439 248 H N 1.505 120.289 119.070 -0.477 0.000 2.651 248 H HA 0.510 5.065 4.556 -0.003 0.000 0.353 248 H C -0.015 175.001 175.328 -0.519 0.000 1.178 248 H CA -0.922 54.756 56.048 -0.616 0.000 1.224 248 H CB 1.504 30.653 29.762 -1.021 0.000 1.702 248 H HN 0.341 nan 8.280 nan 0.000 0.550 249 R N 0.231 120.664 120.500 -0.111 0.000 2.265 249 R HA 0.394 4.733 4.340 -0.003 0.000 0.314 249 R C 0.325 176.778 176.300 0.254 0.000 1.053 249 R CA -0.129 56.008 56.100 0.061 0.000 0.931 249 R CB 0.624 30.975 30.300 0.084 0.000 1.024 249 R HN 0.801 nan 8.270 nan 0.000 0.457 250 G N 1.785 110.820 108.800 0.392 0.000 2.887 250 G HA2 0.247 4.205 3.960 -0.003 0.000 0.277 250 G HA3 0.247 4.205 3.960 -0.003 0.000 0.277 250 G C -0.880 174.267 174.900 0.413 0.000 1.346 250 G CA -0.630 44.801 45.100 0.552 0.000 1.058 250 G HN 0.564 nan 8.290 nan 0.000 0.535 251 E N 0.220 120.652 120.200 0.386 0.000 2.392 251 E HA 0.261 4.609 4.350 -0.003 0.000 0.259 251 E C 0.082 176.913 176.600 0.385 0.000 1.108 251 E CA 0.287 56.874 56.400 0.311 0.000 0.916 251 E CB 0.695 30.534 29.700 0.232 0.000 0.989 251 E HN 0.623 nan 8.360 nan 0.000 0.432 252 E N 0.447 120.796 120.200 0.248 0.000 3.259 252 E HA -0.281 4.067 4.350 -0.003 0.000 0.332 252 E C 0.199 176.879 176.600 0.134 0.000 1.477 252 E CA 1.485 57.993 56.400 0.179 0.000 1.742 252 E CB -0.674 29.145 29.700 0.197 0.000 1.842 252 E HN 0.836 nan 8.360 nan 0.000 0.499 253 D N 0.499 120.910 120.400 0.018 0.000 2.336 253 D HA 0.037 4.675 4.640 -0.003 0.000 0.228 253 D C -0.426 175.860 176.300 -0.023 0.000 1.120 253 D CA 0.040 54.019 54.000 -0.034 0.000 0.839 253 D CB -0.556 40.175 40.800 -0.115 0.000 0.932 253 D HN 0.195 nan 8.370 nan 0.000 0.509 254 W N 0.679 122.077 121.300 0.163 0.000 2.315 254 W HA 0.465 5.123 4.660 -0.003 0.000 0.316 254 W C 0.284 176.946 176.519 0.239 0.000 1.211 254 W CA -0.737 56.749 57.345 0.235 0.000 1.201 254 W CB 1.030 30.689 29.460 0.333 0.000 1.184 254 W HN -0.242 nan 8.180 nan 0.000 0.544 255 L N 3.967 125.505 121.223 0.524 0.000 2.354 255 L HA 0.593 4.931 4.340 -0.003 0.000 0.269 255 L C -0.731 176.296 176.870 0.263 0.000 1.005 255 L CA -1.526 53.474 54.840 0.265 0.000 0.819 255 L CB 1.352 43.484 42.059 0.121 0.000 1.311 255 L HN 0.435 nan 8.230 nan 0.000 0.423 256 Y N -0.229 120.050 120.300 -0.034 0.000 2.588 256 Y HA 0.810 5.358 4.550 -0.003 0.000 0.343 256 Y C -1.096 174.727 175.900 -0.129 0.000 1.065 256 Y CA -1.027 56.911 58.100 -0.270 0.000 1.038 256 Y CB 1.665 39.579 38.460 -0.910 0.000 1.297 256 Y HN 0.646 nan 8.280 nan 0.000 0.467 257 E N 1.535 121.779 120.200 0.074 0.000 2.407 257 E HA 0.382 4.730 4.350 -0.003 0.000 0.279 257 E C -1.772 174.894 176.600 0.111 0.000 1.012 257 E CA -1.276 55.164 56.400 0.066 0.000 0.800 257 E CB 2.450 32.130 29.700 -0.032 0.000 1.276 257 E HN 0.852 nan 8.360 nan 0.000 0.452 258 R N 1.765 122.334 120.500 0.115 0.000 2.410 258 R HA 0.480 4.818 4.340 -0.003 0.000 0.288 258 R C -0.779 175.571 176.300 0.085 0.000 1.051 258 R CA -0.398 55.765 56.100 0.105 0.000 1.021 258 R CB 0.705 31.067 30.300 0.104 0.000 1.032 258 R HN 0.530 nan 8.270 nan 0.000 0.481 259 L N 3.186 124.467 121.223 0.097 0.000 2.346 259 L HA 0.519 4.857 4.340 -0.003 0.000 0.274 259 L C 0.027 176.956 176.870 0.098 0.000 1.007 259 L CA -1.237 53.659 54.840 0.092 0.000 0.818 259 L CB 1.922 44.045 42.059 0.108 0.000 1.284 259 L HN 0.784 nan 8.230 nan 0.000 0.424 260 A N 4.374 127.243 122.820 0.080 0.000 2.498 260 A HA 0.471 4.789 4.320 -0.003 0.000 0.239 260 A C -1.971 175.681 177.584 0.113 0.000 1.068 260 A CA -0.699 51.383 52.037 0.076 0.000 0.766 260 A CB -0.563 18.470 19.000 0.055 0.000 1.003 260 A HN 0.529 nan 8.150 nan 0.000 0.497 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.232 63.100 0.220 0.000 0.800 261 P CB 0.000 31.811 31.700 0.186 0.000 0.726