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 3igl_1_A DATA FIRST_RESID 94 DATA SEQUENCE SSSVPSQKTY QGSYGFRLGF LHSGTAKSVT CTYSPALNKM FCQLAKTCPV DATA SEQUENCE QLWVDSTPPP GTRVRAMAIY KQSQHMTEVV RRCPHHERCS XXXGLAPPQH DATA SEQUENCE LIRVEGNLRV EYLDDRNTFR HSVVVPYEPP EVGSDCTTIH YNYMCNSSCM DATA SEQUENCE GGMNRRPILT IITLEDSSGN LLGRNSFEVR VCACPGRDRR TEEENLRKKG 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 94 S HA 0.000 nan 4.470 nan 0.000 0.327 94 S C 0.000 174.587 174.600 -0.022 0.000 1.055 94 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 94 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 95 S N 0.808 116.496 115.700 -0.020 0.000 2.558 95 S HA 0.357 4.827 4.470 0.001 0.000 0.288 95 S C 1.260 175.843 174.600 -0.028 0.000 1.318 95 S CA 0.196 58.385 58.200 -0.019 0.000 1.056 95 S CB 0.163 63.354 63.200 -0.015 0.000 0.853 95 S HN 1.647 nan 8.310 nan 0.000 0.505 96 S N 3.088 118.774 115.700 -0.024 0.000 2.540 96 S HA 0.211 4.682 4.470 0.001 0.000 0.218 96 S C 0.033 174.620 174.600 -0.023 0.000 0.977 96 S CA -0.466 57.712 58.200 -0.036 0.000 0.918 96 S CB 0.049 63.227 63.200 -0.037 0.000 0.806 96 S HN 0.446 nan 8.310 nan 0.000 0.496 97 V N 4.051 123.958 119.914 -0.011 0.000 2.408 97 V HA 0.396 4.516 4.120 0.001 0.000 0.267 97 V C -2.278 173.808 176.094 -0.013 0.000 1.047 97 V CA -1.530 60.766 62.300 -0.006 0.000 0.937 97 V CB 0.442 32.268 31.823 0.005 0.000 0.999 97 V HN 0.278 nan 8.190 nan 0.000 0.472 98 P HA 0.245 nan 4.420 nan 0.000 0.277 98 P C -0.140 177.154 177.300 -0.010 0.000 1.240 98 P CA -0.236 62.853 63.100 -0.018 0.000 0.798 98 P CB 0.748 32.435 31.700 -0.022 0.000 0.979 99 S N 1.041 116.737 115.700 -0.007 0.000 2.560 99 S HA -0.010 4.460 4.470 0.001 0.000 0.284 99 S C 0.888 175.495 174.600 0.013 0.000 1.327 99 S CA -0.074 58.127 58.200 0.002 0.000 1.055 99 S CB -0.016 63.184 63.200 -0.000 0.000 0.868 99 S HN 0.548 nan 8.310 nan 0.000 0.506 100 Q N 2.299 122.110 119.800 0.018 0.000 2.217 100 Q HA 0.295 4.636 4.340 0.001 0.000 0.217 100 Q C -0.070 175.959 176.000 0.048 0.000 0.844 100 Q CA -0.463 55.355 55.803 0.025 0.000 0.957 100 Q CB -0.032 28.711 28.738 0.009 0.000 1.127 100 Q HN 0.490 nan 8.270 nan 0.000 0.503 101 K N 2.656 123.087 120.400 0.053 0.000 2.447 101 K HA 0.064 4.385 4.320 0.001 0.000 0.281 101 K C -0.605 176.063 176.600 0.114 0.000 1.031 101 K CA 0.293 56.623 56.287 0.071 0.000 1.019 101 K CB 0.593 33.130 32.500 0.061 0.000 0.918 101 K HN 0.014 nan 8.250 nan 0.000 0.476 102 T N 4.537 119.158 114.554 0.112 0.000 2.905 102 T HA -0.089 4.261 4.350 0.001 0.000 0.299 102 T C -0.682 174.145 174.700 0.213 0.000 1.024 102 T CA 0.602 62.784 62.100 0.138 0.000 1.151 102 T CB -0.101 68.822 68.868 0.092 0.000 0.987 102 T HN 0.526 nan 8.240 nan 0.000 0.535 103 Y N 2.582 122.941 120.300 0.098 0.000 2.535 103 Y HA 0.243 4.793 4.550 0.001 0.000 0.341 103 Y C 1.092 177.082 175.900 0.150 0.000 1.041 103 Y CA -0.619 57.544 58.100 0.105 0.000 1.307 103 Y CB 0.599 39.117 38.460 0.096 0.000 1.095 103 Y HN 0.666 nan 8.280 nan 0.000 0.534 104 Q N 3.805 123.497 119.800 -0.180 0.000 2.230 104 Q HA 0.151 4.492 4.340 0.001 0.000 0.202 104 Q C 1.294 177.147 176.000 -0.246 0.000 0.963 104 Q CA 0.890 56.624 55.803 -0.114 0.000 0.866 104 Q CB 0.177 28.885 28.738 -0.050 0.000 0.931 104 Q HN 0.999 nan 8.270 nan 0.000 0.452 105 G N 0.523 108.914 108.800 -0.682 0.000 2.697 105 G HA2 -0.308 3.653 3.960 0.001 0.000 0.240 105 G HA3 -0.308 3.653 3.960 0.001 0.000 0.240 105 G C 0.380 175.146 174.900 -0.224 0.000 1.346 105 G CA -0.024 44.612 45.100 -0.774 0.000 0.887 105 G HN 0.258 nan 8.290 nan 0.000 0.569 106 S N -0.528 115.114 115.700 -0.097 0.000 2.522 106 S HA 0.079 4.549 4.470 0.001 0.000 0.227 106 S C 1.495 175.899 174.600 -0.327 0.000 0.986 106 S CA 1.760 59.840 58.200 -0.200 0.000 0.929 106 S CB -0.158 62.885 63.200 -0.261 0.000 0.769 106 S HN 0.480 nan 8.310 nan 0.000 0.529 107 Y N 0.748 121.018 120.300 -0.049 0.000 2.457 107 Y HA 0.325 4.876 4.550 0.001 0.000 0.263 107 Y C 1.605 177.520 175.900 0.026 0.000 1.164 107 Y CA -0.235 57.850 58.100 -0.025 0.000 1.274 107 Y CB -0.133 38.285 38.460 -0.070 0.000 1.097 107 Y HN 0.244 nan 8.280 nan 0.000 0.523 108 G N 1.583 110.450 108.800 0.112 0.000 2.371 108 G HA2 -0.355 3.606 3.960 0.001 0.000 0.299 108 G HA3 -0.355 3.606 3.960 0.001 0.000 0.299 108 G C -0.249 174.765 174.900 0.191 0.000 1.014 108 G CA -0.131 45.026 45.100 0.094 0.000 1.097 108 G HN 0.320 nan 8.290 nan 0.000 0.512 109 F N 2.471 122.445 119.950 0.039 0.000 2.467 109 F HA 0.609 5.137 4.527 0.000 0.000 0.362 109 F C 0.899 176.738 175.800 0.066 0.000 1.090 109 F CA -1.220 56.816 58.000 0.061 0.000 1.202 109 F CB 0.502 39.519 39.000 0.028 0.000 1.113 109 F HN 0.560 nan 8.300 nan 0.000 0.541 110 R N 6.154 126.482 120.500 -0.288 0.000 2.808 110 R HA 0.678 5.019 4.340 0.001 0.000 0.272 110 R C -1.901 174.144 176.300 -0.426 0.000 0.995 110 R CA -1.146 54.710 56.100 -0.407 0.000 0.917 110 R CB 1.547 31.723 30.300 -0.206 0.000 1.217 110 R HN 0.642 nan 8.270 nan 0.000 0.471 111 L N 0.514 121.510 121.223 -0.378 0.000 2.360 111 L HA 0.671 5.012 4.340 0.001 0.000 0.271 111 L C 0.475 177.087 176.870 -0.430 0.000 1.057 111 L CA -0.799 53.841 54.840 -0.333 0.000 0.803 111 L CB 1.860 43.728 42.059 -0.317 0.000 1.207 111 L HN 0.927 nan 8.230 nan 0.000 0.445 112 G N 0.848 109.372 108.800 -0.461 0.000 2.533 112 G HA2 0.751 4.711 3.960 0.001 0.000 0.304 112 G HA3 0.751 4.711 3.960 0.001 0.000 0.304 112 G C -1.620 172.727 174.900 -0.921 0.000 1.263 112 G CA -0.319 44.487 45.100 -0.489 0.000 0.964 112 G HN 0.276 nan 8.290 nan 0.000 0.479 113 F N -0.334 119.452 119.950 -0.273 0.000 2.565 113 F HA 0.478 5.005 4.527 0.000 0.000 0.313 113 F C 0.320 176.052 175.800 -0.114 0.000 1.091 113 F CA -0.799 57.013 58.000 -0.314 0.000 0.915 113 F CB 2.087 40.628 39.000 -0.764 0.000 1.208 113 F HN 0.166 nan 8.300 nan 0.000 0.453 114 L N 2.415 123.712 121.223 0.123 0.000 2.452 114 L HA 0.237 4.578 4.340 0.001 0.000 0.267 114 L C -0.003 176.943 176.870 0.127 0.000 1.188 114 L CA -0.372 54.555 54.840 0.146 0.000 0.821 114 L CB 0.343 42.484 42.059 0.135 0.000 1.102 114 L HN 0.596 nan 8.230 nan 0.000 0.470 115 H N -0.049 119.093 119.070 0.121 0.000 2.607 115 H HA 0.310 4.866 4.556 0.001 0.000 0.367 115 H C 0.100 175.483 175.328 0.092 0.000 1.181 115 H CA 0.119 56.232 56.048 0.109 0.000 1.402 115 H CB 1.134 30.945 29.762 0.083 0.000 1.474 115 H HN 0.647 nan 8.280 nan 0.000 0.596 116 S N 0.401 116.213 115.700 0.187 0.000 2.704 116 S HA 0.689 5.159 4.470 0.001 0.000 0.296 116 S C 0.319 174.980 174.600 0.101 0.000 1.138 116 S CA -0.607 57.666 58.200 0.122 0.000 0.875 116 S CB 1.564 64.820 63.200 0.093 0.000 1.151 116 S HN 0.780 nan 8.310 nan 0.000 0.500 117 G N -0.187 108.655 108.800 0.069 0.000 2.621 117 G HA2 0.408 4.369 3.960 0.001 0.000 0.271 117 G HA3 0.408 4.369 3.960 0.001 0.000 0.271 117 G C 0.846 175.765 174.900 0.032 0.000 1.236 117 G CA 0.040 45.169 45.100 0.049 0.000 0.958 117 G HN 1.219 nan 8.290 nan 0.000 0.512 118 T N -2.832 111.733 114.554 0.020 0.000 3.107 118 T HA 0.476 4.826 4.350 0.001 0.000 0.249 118 T C 1.115 175.812 174.700 -0.004 0.000 1.096 118 T CA 0.552 62.654 62.100 0.004 0.000 1.012 118 T CB -0.047 68.823 68.868 0.003 0.000 0.977 118 T HN 0.834 nan 8.240 nan 0.000 0.527 119 A N 1.805 124.627 122.820 0.004 0.000 2.498 119 A HA 0.307 4.627 4.320 0.001 0.000 0.239 119 A C 1.632 179.212 177.584 -0.007 0.000 1.068 119 A CA -0.141 51.897 52.037 0.002 0.000 0.766 119 A CB 0.188 19.195 19.000 0.011 0.000 1.003 119 A HN 0.470 nan 8.150 nan 0.000 0.497 120 K N 0.857 121.251 120.400 -0.009 0.000 2.074 120 K HA -0.128 4.193 4.320 0.001 0.000 0.209 120 K C 0.456 177.052 176.600 -0.006 0.000 1.048 120 K CA 1.983 58.261 56.287 -0.015 0.000 0.926 120 K CB -0.079 32.416 32.500 -0.009 0.000 0.713 120 K HN 0.582 nan 8.250 nan 0.000 0.444 121 S N 0.856 116.560 115.700 0.007 0.000 2.592 121 S HA 0.133 4.603 4.470 0.001 0.000 0.243 121 S C -0.558 174.058 174.600 0.027 0.000 1.160 121 S CA -0.570 57.642 58.200 0.019 0.000 1.145 121 S CB 0.994 64.207 63.200 0.023 0.000 0.909 121 S HN 0.203 nan 8.310 nan 0.000 0.487 122 V N 3.378 123.306 119.914 0.024 0.000 2.928 122 V HA -0.044 4.076 4.120 0.001 0.000 0.307 122 V C 1.854 177.977 176.094 0.048 0.000 1.105 122 V CA 1.571 63.892 62.300 0.034 0.000 1.223 122 V CB 1.013 32.854 31.823 0.031 0.000 0.930 122 V HN 0.784 nan 8.190 nan 0.000 0.499 123 T N 2.550 117.135 114.554 0.052 0.000 2.951 123 T HA -0.008 4.342 4.350 0.001 0.000 0.268 123 T C 0.539 175.286 174.700 0.078 0.000 1.073 123 T CA 0.651 62.787 62.100 0.060 0.000 1.134 123 T CB -0.472 68.427 68.868 0.052 0.000 0.884 123 T HN 1.400 nan 8.240 nan 0.000 0.479 124 C N -0.372 118.979 119.300 0.084 0.000 3.090 124 C HA 0.804 5.264 4.460 0.001 0.000 0.347 124 C C -0.857 174.202 174.990 0.114 0.000 1.147 124 C CA -0.560 58.524 59.018 0.110 0.000 1.305 124 C CB 1.186 28.996 27.740 0.118 0.000 1.692 124 C HN 0.374 nan 8.230 nan 0.000 0.506 125 T N 1.637 116.277 114.554 0.144 0.000 2.993 125 T HA 0.590 4.941 4.350 0.001 0.000 0.312 125 T C -1.985 172.828 174.700 0.188 0.000 1.115 125 T CA -0.095 62.082 62.100 0.128 0.000 1.027 125 T CB 1.354 70.254 68.868 0.053 0.000 1.116 125 T HN 1.116 nan 8.240 nan 0.000 0.464 126 Y N 3.462 123.751 120.300 -0.018 0.000 2.335 126 Y HA 0.651 5.201 4.550 0.001 0.000 0.338 126 Y C 0.002 175.855 175.900 -0.078 0.000 0.977 126 Y CA -0.641 57.389 58.100 -0.116 0.000 1.114 126 Y CB 1.715 39.993 38.460 -0.303 0.000 1.182 126 Y HN 0.538 nan 8.280 nan 0.000 0.463 127 S N 8.610 123.909 115.700 -0.668 0.000 2.415 127 S HA 0.316 4.786 4.470 0.001 0.000 0.313 127 S C -1.929 172.151 174.600 -0.866 0.000 1.067 127 S CA -1.688 56.196 58.200 -0.526 0.000 1.099 127 S CB 0.631 63.733 63.200 -0.162 0.000 0.991 127 S HN 0.663 nan 8.310 nan 0.000 0.491 128 P HA -0.058 nan 4.420 nan 0.000 0.215 128 P C 1.413 178.624 177.300 -0.149 0.000 1.153 128 P CA 1.205 64.173 63.100 -0.219 0.000 0.853 128 P CB 0.054 31.761 31.700 0.011 0.000 0.788 129 A N -0.554 122.191 122.820 -0.126 0.000 1.908 129 A HA -0.160 4.161 4.320 0.001 0.000 0.218 129 A C 2.088 179.626 177.584 -0.077 0.000 1.181 129 A CA 1.618 53.610 52.037 -0.074 0.000 0.627 129 A CB -1.599 17.366 19.000 -0.058 0.000 0.818 129 A HN 0.175 nan 8.150 nan 0.000 0.445 130 L N -1.069 120.084 121.223 -0.117 0.000 2.585 130 L HA 0.117 4.458 4.340 0.001 0.000 0.226 130 L C 0.836 177.644 176.870 -0.105 0.000 1.113 130 L CA 0.262 55.055 54.840 -0.078 0.000 0.876 130 L CB -0.366 41.681 42.059 -0.020 0.000 1.072 130 L HN 0.659 nan 8.230 nan 0.000 0.468 131 N N 1.962 120.556 118.700 -0.176 0.000 2.705 131 N HA -0.240 4.500 4.740 0.001 0.000 0.255 131 N C -0.179 175.276 175.510 -0.091 0.000 1.008 131 N CA 0.470 53.468 53.050 -0.086 0.000 0.742 131 N CB -0.332 38.201 38.487 0.077 0.000 0.906 131 N HN 0.366 nan 8.380 nan 0.000 0.541 132 K N 1.401 121.583 120.400 -0.364 0.000 2.535 132 K HA 0.344 4.664 4.320 0.001 0.000 0.251 132 K C -0.894 175.506 176.600 -0.334 0.000 0.942 132 K CA -0.778 55.346 56.287 -0.273 0.000 0.798 132 K CB 1.148 33.462 32.500 -0.310 0.000 1.267 132 K HN 0.194 nan 8.250 nan 0.000 0.434 133 M N 4.578 124.070 119.600 -0.179 0.000 2.188 133 M HA 0.448 4.929 4.480 0.001 0.000 0.357 133 M C -1.852 174.244 176.300 -0.340 0.000 1.204 133 M CA 0.026 55.267 55.300 -0.099 0.000 1.095 133 M CB 0.461 33.069 32.600 0.014 0.000 1.604 133 M HN 0.458 nan 8.290 nan 0.000 0.464 134 F N 5.461 125.379 119.950 -0.054 0.000 2.426 134 F HA 0.652 5.179 4.527 0.000 0.000 0.348 134 F C -0.000 175.787 175.800 -0.021 0.000 1.124 134 F CA -0.461 57.509 58.000 -0.050 0.000 1.008 134 F CB 1.157 40.126 39.000 -0.053 0.000 1.139 134 F HN 0.909 nan 8.300 nan 0.000 0.452 135 C N 0.950 120.306 119.300 0.094 0.000 3.288 135 C HA 0.674 5.134 4.460 0.001 0.000 0.318 135 C C -0.907 174.128 174.990 0.075 0.000 1.356 135 C CA -1.120 57.952 59.018 0.091 0.000 1.359 135 C CB 1.361 29.162 27.740 0.101 0.000 1.688 135 C HN 0.818 nan 8.230 nan 0.000 0.467 136 Q N 1.235 121.087 119.800 0.087 0.000 2.260 136 Q HA 0.561 4.902 4.340 0.001 0.000 0.238 136 Q C -0.013 176.038 176.000 0.085 0.000 0.948 136 Q CA -0.548 55.299 55.803 0.074 0.000 0.895 136 Q CB 1.527 30.305 28.738 0.067 0.000 1.218 136 Q HN 0.802 nan 8.270 nan 0.000 0.470 137 L N -0.863 120.396 121.223 0.061 0.000 2.456 137 L HA 0.419 4.760 4.340 0.001 0.000 0.272 137 L C 0.419 177.317 176.870 0.047 0.000 1.189 137 L CA 0.105 54.975 54.840 0.051 0.000 0.846 137 L CB 0.282 42.323 42.059 -0.030 0.000 1.111 137 L HN 0.906 nan 8.230 nan 0.000 0.475 138 A N 1.436 124.293 122.820 0.062 0.000 2.861 138 A HA -0.212 4.109 4.320 0.001 0.000 0.261 138 A C 0.411 178.032 177.584 0.062 0.000 1.351 138 A CA 1.683 53.748 52.037 0.047 0.000 0.904 138 A CB -2.312 16.694 19.000 0.010 0.000 1.076 138 A HN 0.882 nan 8.150 nan 0.000 0.729 139 K N -0.355 120.096 120.400 0.085 0.000 2.221 139 K HA 0.542 4.862 4.320 0.001 0.000 0.243 139 K C 0.060 176.710 176.600 0.082 0.000 0.968 139 K CA -0.443 55.888 56.287 0.072 0.000 0.846 139 K CB 1.056 33.595 32.500 0.064 0.000 1.141 139 K HN 0.205 nan 8.250 nan 0.000 0.434 140 T N 0.977 115.549 114.554 0.029 0.000 2.871 140 T HA -0.060 4.290 4.350 0.001 0.000 0.296 140 T C -0.246 174.450 174.700 -0.008 0.000 0.998 140 T CA 0.181 62.252 62.100 -0.048 0.000 1.162 140 T CB -0.189 68.563 68.868 -0.193 0.000 0.947 140 T HN 0.534 nan 8.240 nan 0.000 0.536 141 C N 8.544 127.882 119.300 0.063 0.000 2.521 141 C HA 0.491 4.951 4.460 0.001 0.000 0.291 141 C C -2.640 172.443 174.990 0.156 0.000 1.074 141 C CA -2.499 56.632 59.018 0.187 0.000 1.495 141 C CB -0.505 27.505 27.740 0.451 0.000 1.862 141 C HN 0.583 nan 8.230 nan 0.000 0.418 142 P HA 0.305 nan 4.420 nan 0.000 0.271 142 P C -0.779 176.598 177.300 0.129 0.000 1.220 142 P CA 0.217 63.362 63.100 0.075 0.000 0.768 142 P CB 0.904 32.631 31.700 0.046 0.000 0.848 143 V N 4.445 124.432 119.914 0.121 0.000 2.638 143 V HA 0.272 4.393 4.120 0.001 0.000 0.306 143 V C -0.009 176.039 176.094 -0.078 0.000 1.052 143 V CA -0.618 61.647 62.300 -0.058 0.000 0.885 143 V CB 1.809 33.751 31.823 0.199 0.000 0.999 143 V HN 0.448 nan 8.190 nan 0.000 0.424 144 Q N 4.139 123.806 119.800 -0.222 0.000 2.241 144 Q HA 0.681 5.022 4.340 0.001 0.000 0.254 144 Q C -1.171 174.855 176.000 0.044 0.000 0.917 144 Q CA -0.456 55.309 55.803 -0.063 0.000 0.919 144 Q CB 2.101 30.889 28.738 0.083 0.000 1.237 144 Q HN 0.590 nan 8.270 nan 0.000 0.434 145 L N 2.111 123.389 121.223 0.091 0.000 2.287 145 L HA 0.484 4.825 4.340 0.001 0.000 0.287 145 L C -1.068 175.917 176.870 0.193 0.000 1.022 145 L CA -0.634 54.382 54.840 0.293 0.000 0.814 145 L CB 0.557 42.876 42.059 0.432 0.000 1.217 145 L HN 0.512 nan 8.230 nan 0.000 0.420 146 W N 3.721 125.081 121.300 0.101 0.000 2.573 146 W HA 0.664 5.325 4.660 0.001 0.000 0.326 146 W C -0.430 176.197 176.519 0.179 0.000 1.049 146 W CA -0.670 56.732 57.345 0.095 0.000 1.220 146 W CB 2.029 31.488 29.460 -0.002 0.000 1.373 146 W HN 0.221 nan 8.180 nan 0.000 0.507 147 V N -0.544 119.585 119.914 0.359 0.000 3.007 147 V HA 0.503 4.624 4.120 0.001 0.000 0.311 147 V C -0.076 176.154 176.094 0.227 0.000 1.120 147 V CA -0.829 61.646 62.300 0.293 0.000 0.980 147 V CB 2.419 34.369 31.823 0.211 0.000 1.033 147 V HN 0.528 nan 8.190 nan 0.000 0.429 148 D N 1.334 121.845 120.400 0.185 0.000 2.213 148 D HA 0.136 4.776 4.640 0.001 0.000 0.205 148 D C 0.728 177.089 176.300 0.101 0.000 0.961 148 D CA 1.166 55.242 54.000 0.128 0.000 0.853 148 D CB 0.509 41.360 40.800 0.084 0.000 0.967 148 D HN 0.652 nan 8.370 nan 0.000 0.496 149 S N -0.856 114.918 115.700 0.123 0.000 2.599 149 S HA 0.413 4.884 4.470 0.001 0.000 0.294 149 S C -0.376 174.368 174.600 0.239 0.000 1.094 149 S CA -0.772 57.499 58.200 0.118 0.000 0.931 149 S CB 2.403 65.594 63.200 -0.014 0.000 1.093 149 S HN -0.131 nan 8.310 nan 0.000 0.488 150 T N 4.364 119.036 114.554 0.196 0.000 2.737 150 T HA 0.320 4.670 4.350 0.001 0.000 0.296 150 T C -2.361 172.448 174.700 0.181 0.000 0.922 150 T CA -0.819 61.381 62.100 0.165 0.000 1.079 150 T CB 0.105 69.048 68.868 0.125 0.000 0.892 150 T HN 0.276 nan 8.240 nan 0.000 0.514 151 P HA 0.144 nan 4.420 nan 0.000 0.268 151 P C -2.210 175.011 177.300 -0.133 0.000 1.208 151 P CA -1.121 61.707 63.100 -0.453 0.000 0.777 151 P CB -0.323 30.880 31.700 -0.830 0.000 0.875 152 P HA 0.203 nan 4.420 nan 0.000 0.272 152 P C -2.542 174.744 177.300 -0.024 0.000 1.230 152 P CA -1.465 61.620 63.100 -0.026 0.000 0.788 152 P CB -0.939 30.750 31.700 -0.018 0.000 0.949 153 P HA 0.106 nan 4.420 nan 0.000 0.266 153 P C 0.999 178.295 177.300 -0.006 0.000 1.195 153 P CA 1.167 64.272 63.100 0.009 0.000 0.768 153 P CB -0.124 31.581 31.700 0.008 0.000 0.838 154 G N 0.830 109.629 108.800 -0.002 0.000 2.175 154 G HA2 -0.217 3.743 3.960 0.001 0.000 0.244 154 G HA3 -0.217 3.743 3.960 0.001 0.000 0.244 154 G C 0.416 175.300 174.900 -0.026 0.000 0.982 154 G CA 0.095 45.186 45.100 -0.015 0.000 0.641 154 G HN 0.629 nan 8.290 nan 0.000 0.527 155 T N 1.627 116.162 114.554 -0.031 0.000 2.898 155 T HA 0.560 4.910 4.350 0.001 0.000 0.301 155 T C 0.698 175.386 174.700 -0.018 0.000 1.049 155 T CA 0.236 62.286 62.100 -0.082 0.000 1.095 155 T CB 0.770 69.513 68.868 -0.208 0.000 0.976 155 T HN 0.495 nan 8.240 nan 0.000 0.539 156 R N 0.658 121.125 120.500 -0.055 0.000 2.854 156 R HA 0.729 5.069 4.340 0.001 0.000 0.271 156 R C -1.522 174.760 176.300 -0.030 0.000 0.994 156 R CA -0.971 55.116 56.100 -0.022 0.000 0.945 156 R CB 1.871 32.152 30.300 -0.032 0.000 1.194 156 R HN 0.319 nan 8.270 nan 0.000 0.476 157 V N 1.993 121.915 119.914 0.013 0.000 2.409 157 V HA 0.414 4.534 4.120 0.001 0.000 0.290 157 V C -0.357 175.784 176.094 0.078 0.000 1.017 157 V CA -0.745 61.584 62.300 0.047 0.000 0.841 157 V CB 1.507 33.403 31.823 0.121 0.000 1.003 157 V HN 0.612 nan 8.190 nan 0.000 0.426 158 R N 3.423 123.968 120.500 0.074 0.000 2.514 158 R HA 0.841 5.182 4.340 0.001 0.000 0.301 158 R C -0.530 175.826 176.300 0.094 0.000 0.962 158 R CA -0.300 55.841 56.100 0.068 0.000 0.882 158 R CB 1.753 32.074 30.300 0.033 0.000 1.143 158 R HN 0.800 nan 8.270 nan 0.000 0.452 159 A N 4.963 127.829 122.820 0.077 0.000 2.350 159 A HA 0.683 5.004 4.320 0.001 0.000 0.324 159 A C -1.005 176.559 177.584 -0.032 0.000 1.118 159 A CA -0.779 51.246 52.037 -0.020 0.000 0.783 159 A CB 1.548 20.420 19.000 -0.212 0.000 1.236 159 A HN 0.806 nan 8.150 nan 0.000 0.457 160 M N 2.135 121.692 119.600 -0.071 0.000 2.365 160 M HA 0.626 5.106 4.480 0.001 0.000 0.287 160 M C -1.148 175.085 176.300 -0.111 0.000 1.154 160 M CA -0.444 54.820 55.300 -0.061 0.000 0.941 160 M CB 1.939 34.515 32.600 -0.039 0.000 1.704 160 M HN 0.969 nan 8.290 nan 0.000 0.479 161 A N 4.862 127.610 122.820 -0.120 0.000 2.306 161 A HA 0.834 5.154 4.320 0.001 0.000 0.314 161 A C -0.803 176.648 177.584 -0.221 0.000 1.164 161 A CA -0.685 51.249 52.037 -0.171 0.000 0.822 161 A CB 0.355 19.263 19.000 -0.154 0.000 1.130 161 A HN 0.898 nan 8.150 nan 0.000 0.496 162 I N -1.661 118.769 120.570 -0.233 0.000 2.730 162 I HA 0.617 4.788 4.170 0.001 0.000 0.298 162 I C -1.292 174.675 176.117 -0.250 0.000 1.089 162 I CA -1.110 60.055 61.300 -0.226 0.000 1.041 162 I CB 1.496 39.437 38.000 -0.099 0.000 1.235 162 I HN 0.533 nan 8.210 nan 0.000 0.423 163 Y N 3.144 123.434 120.300 -0.016 0.000 2.511 163 Y HA 0.115 4.666 4.550 0.001 0.000 0.332 163 Y C 1.512 177.416 175.900 0.006 0.000 1.177 163 Y CA 0.067 58.167 58.100 0.000 0.000 1.422 163 Y CB 0.743 39.233 38.460 0.050 0.000 1.271 163 Y HN 0.687 nan 8.280 nan 0.000 0.550 164 K N 1.629 122.134 120.400 0.176 0.000 2.062 164 K HA -0.101 4.219 4.320 0.001 0.000 0.205 164 K C -0.079 176.579 176.600 0.096 0.000 1.051 164 K CA 0.899 57.239 56.287 0.089 0.000 0.941 164 K CB 0.117 32.644 32.500 0.046 0.000 0.719 164 K HN 0.730 nan 8.250 nan 0.000 0.440 165 Q N 0.692 120.572 119.800 0.134 0.000 2.314 165 Q HA 0.056 4.396 4.340 0.001 0.000 0.258 165 Q C 0.822 176.851 176.000 0.048 0.000 0.954 165 Q CA -0.375 55.479 55.803 0.084 0.000 0.890 165 Q CB 1.643 30.452 28.738 0.118 0.000 1.210 165 Q HN 0.141 nan 8.270 nan 0.000 0.410 166 S N 2.210 117.911 115.700 0.002 0.000 2.381 166 S HA -0.304 4.167 4.470 0.001 0.000 0.230 166 S C 1.641 176.201 174.600 -0.067 0.000 1.052 166 S CA 2.106 60.294 58.200 -0.020 0.000 1.068 166 S CB -0.197 62.986 63.200 -0.030 0.000 0.918 166 S HN 0.792 nan 8.310 nan 0.000 0.448 167 Q N -0.258 119.441 119.800 -0.170 0.000 2.488 167 Q HA -0.064 4.277 4.340 0.001 0.000 0.211 167 Q C 0.828 176.575 176.000 -0.422 0.000 0.967 167 Q CA 1.177 56.792 55.803 -0.313 0.000 0.926 167 Q CB -0.215 28.270 28.738 -0.422 0.000 0.992 167 Q HN 0.627 nan 8.270 nan 0.000 0.506 168 H N -0.788 118.267 119.070 -0.025 0.000 2.986 168 H HA 0.280 4.837 4.556 0.001 0.000 0.267 168 H C 1.422 176.817 175.328 0.112 0.000 1.072 168 H CA -0.032 55.987 56.048 -0.048 0.000 1.202 168 H CB 0.322 29.929 29.762 -0.258 0.000 1.535 168 H HN 0.250 nan 8.280 nan 0.000 0.522 169 M N 0.824 120.532 119.600 0.179 0.000 2.202 169 M HA -0.121 4.360 4.480 0.001 0.000 0.262 169 M C 2.080 178.462 176.300 0.136 0.000 1.063 169 M CA 2.115 57.512 55.300 0.162 0.000 1.097 169 M CB -0.192 32.456 32.600 0.079 0.000 1.382 169 M HN 0.175 nan 8.290 nan 0.000 0.413 170 T N -2.501 112.117 114.554 0.106 0.000 3.148 170 T HA 0.017 4.367 4.350 0.001 0.000 0.253 170 T C 0.441 175.210 174.700 0.115 0.000 1.134 170 T CA -0.002 62.149 62.100 0.084 0.000 1.051 170 T CB -0.277 68.623 68.868 0.053 0.000 0.959 170 T HN 0.409 nan 8.240 nan 0.000 0.525 171 E N 1.498 121.810 120.200 0.188 0.000 2.197 171 E HA 0.390 4.741 4.350 0.001 0.000 0.281 171 E C -0.727 175.997 176.600 0.207 0.000 0.995 171 E CA -0.761 55.759 56.400 0.200 0.000 0.808 171 E CB 1.367 31.192 29.700 0.207 0.000 1.093 171 E HN 0.072 nan 8.360 nan 0.000 0.394 172 V N 4.651 124.623 119.914 0.098 0.000 2.599 172 V HA -0.029 4.092 4.120 0.001 0.000 0.300 172 V C 0.200 176.259 176.094 -0.059 0.000 1.034 172 V CA -0.229 62.052 62.300 -0.032 0.000 1.115 172 V CB 1.035 32.806 31.823 -0.086 0.000 0.934 172 V HN 0.495 nan 8.190 nan 0.000 0.485 173 V N 7.470 127.234 119.914 -0.251 0.000 2.470 173 V HA 0.334 4.454 4.120 0.001 0.000 0.276 173 V C 0.460 176.449 176.094 -0.175 0.000 1.040 173 V CA -0.002 62.102 62.300 -0.326 0.000 1.008 173 V CB 0.152 31.642 31.823 -0.555 0.000 0.990 173 V HN 0.870 nan 8.190 nan 0.000 0.477 174 R N 2.991 123.472 120.500 -0.031 0.000 2.837 174 R HA 0.596 4.937 4.340 0.001 0.000 0.271 174 R C -0.454 175.910 176.300 0.107 0.000 0.993 174 R CA -1.248 54.881 56.100 0.048 0.000 0.931 174 R CB 1.873 32.215 30.300 0.069 0.000 1.206 174 R HN 0.603 nan 8.270 nan 0.000 0.474 175 R N 0.872 121.457 120.500 0.141 0.000 2.638 175 R HA -0.001 4.339 4.340 0.001 0.000 0.268 175 R C -0.008 176.374 176.300 0.137 0.000 1.006 175 R CA 0.091 56.275 56.100 0.140 0.000 1.088 175 R CB 0.151 30.530 30.300 0.132 0.000 0.950 175 R HN 0.772 nan 8.270 nan 0.000 0.419 176 C N 4.360 123.757 119.300 0.163 0.000 2.649 176 C HA 0.369 4.829 4.460 0.001 0.000 0.377 176 C C -1.235 173.821 174.990 0.110 0.000 1.321 176 C CA -1.448 57.653 59.018 0.138 0.000 2.368 176 C CB 0.646 28.481 27.740 0.159 0.000 2.597 176 C HN 0.720 nan 8.230 nan 0.000 0.678 177 P HA -0.127 nan 4.420 nan 0.000 0.217 177 P C 1.431 178.764 177.300 0.054 0.000 1.150 177 P CA 2.015 65.151 63.100 0.060 0.000 0.832 177 P CB -0.296 31.433 31.700 0.048 0.000 0.787 178 H N -0.433 118.605 119.070 -0.055 0.000 2.267 178 H HA -0.163 4.393 4.556 0.001 0.000 0.297 178 H C 1.839 177.089 175.328 -0.130 0.000 1.080 178 H CA 2.064 58.030 56.048 -0.137 0.000 1.278 178 H CB -1.015 28.592 29.762 -0.258 0.000 1.365 178 H HN 0.219 nan 8.280 nan 0.000 0.489 179 H N -0.575 118.410 119.070 -0.142 0.000 2.457 179 H HA -0.045 4.512 4.556 0.000 0.000 0.294 179 H C 2.283 177.541 175.328 -0.117 0.000 1.064 179 H CA 0.994 56.922 56.048 -0.201 0.000 1.330 179 H CB 0.168 29.900 29.762 -0.050 0.000 1.395 179 H HN 0.570 nan 8.280 nan 0.000 0.541 180 E N 1.305 121.528 120.200 0.039 0.000 2.072 180 E HA -0.212 4.138 4.350 0.001 0.000 0.191 180 E C 2.304 178.894 176.600 -0.017 0.000 0.985 180 E CA 0.769 57.182 56.400 0.022 0.000 0.801 180 E CB 0.096 29.820 29.700 0.040 0.000 0.750 180 E HN 0.395 nan 8.360 nan 0.000 0.452 181 R N 0.351 120.826 120.500 -0.042 0.000 2.115 181 R HA -0.075 4.265 4.340 0.001 0.000 0.226 181 R C 2.223 178.482 176.300 -0.068 0.000 1.100 181 R CA 1.458 57.532 56.100 -0.042 0.000 0.980 181 R CB -0.320 29.966 30.300 -0.022 0.000 0.875 181 R HN 0.392 nan 8.270 nan 0.000 0.445 182 C N -0.069 119.148 119.300 -0.137 0.000 2.559 182 C HA 0.410 4.870 4.460 0.001 0.000 0.300 182 C C 0.994 175.950 174.990 -0.056 0.000 1.288 182 C CA -1.044 57.905 59.018 -0.114 0.000 1.699 182 C CB -1.224 26.405 27.740 -0.185 0.000 1.819 182 C HN 0.316 nan 8.230 nan 0.000 0.600 188 L N 0.866 122.053 121.223 -0.061 0.000 2.291 188 L HA 0.738 5.079 4.340 0.001 0.000 0.214 188 L C 1.901 178.569 176.870 -0.337 0.000 1.120 188 L CA 1.946 56.740 54.840 -0.076 0.000 0.799 188 L CB -1.765 40.351 42.059 0.095 0.000 0.925 188 L HN 1.570 nan 8.230 nan 0.000 0.446 189 A N 0.720 123.193 122.820 -0.579 0.000 2.492 189 A HA 0.525 4.846 4.320 0.001 0.000 0.254 189 A C -1.918 175.235 177.584 -0.718 0.000 1.091 189 A CA -1.038 50.250 52.037 -1.249 0.000 0.768 189 A CB -0.806 17.664 19.000 -0.884 0.000 1.028 189 A HN 0.456 nan 8.150 nan 0.000 0.498 190 P HA 0.132 nan 4.420 nan 0.000 0.269 190 P C -1.927 175.230 177.300 -0.238 0.000 1.209 190 P CA -1.127 61.740 63.100 -0.390 0.000 0.776 190 P CB 0.194 31.690 31.700 -0.341 0.000 0.876 191 P HA -0.134 nan 4.420 nan 0.000 0.222 191 P C 0.896 178.204 177.300 0.013 0.000 1.147 191 P CA 1.346 64.413 63.100 -0.056 0.000 0.790 191 P CB 0.053 31.730 31.700 -0.038 0.000 0.780 192 Q N -1.517 118.309 119.800 0.043 0.000 2.369 192 Q HA -0.048 4.293 4.340 0.001 0.000 0.206 192 Q C 0.828 176.925 176.000 0.162 0.000 0.963 192 Q CA 0.580 56.454 55.803 0.120 0.000 0.894 192 Q CB -0.910 27.920 28.738 0.153 0.000 0.965 192 Q HN 0.537 nan 8.270 nan 0.000 0.475 193 H N 0.257 119.264 119.070 -0.105 0.000 2.848 193 H HA -0.012 4.545 4.556 0.001 0.000 0.317 193 H C 0.780 176.145 175.328 0.062 0.000 1.046 193 H CA -0.360 55.673 56.048 -0.024 0.000 1.470 193 H CB 1.229 30.924 29.762 -0.111 0.000 1.483 193 H HN 0.112 nan 8.280 nan 0.000 0.548 194 L N 5.087 126.417 121.223 0.179 0.000 2.095 194 L HA 0.079 4.420 4.340 0.001 0.000 0.204 194 L C 0.532 177.457 176.870 0.092 0.000 1.080 194 L CA 1.472 56.389 54.840 0.128 0.000 0.759 194 L CB 0.205 42.329 42.059 0.109 0.000 0.914 194 L HN 0.475 nan 8.230 nan 0.000 0.439 195 I N 0.829 121.455 120.570 0.093 0.000 2.336 195 I HA 0.291 4.462 4.170 0.001 0.000 0.292 195 I C -0.018 176.217 176.117 0.197 0.000 0.991 195 I CA -0.406 60.881 61.300 -0.022 0.000 1.227 195 I CB 1.080 39.004 38.000 -0.127 0.000 1.366 195 I HN 0.089 nan 8.210 nan 0.000 0.466 196 R N 4.275 124.869 120.500 0.156 0.000 2.832 196 R HA 0.764 5.105 4.340 0.001 0.000 0.271 196 R C -1.257 175.182 176.300 0.232 0.000 0.996 196 R CA -0.959 55.324 56.100 0.306 0.000 0.977 196 R CB 2.692 33.104 30.300 0.188 0.000 1.168 196 R HN 0.308 nan 8.270 nan 0.000 0.482 197 V N 1.986 122.008 119.914 0.179 0.000 2.459 197 V HA 0.221 4.341 4.120 0.001 0.000 0.295 197 V C -0.137 175.979 176.094 0.037 0.000 1.029 197 V CA -0.722 61.586 62.300 0.013 0.000 0.874 197 V CB 1.556 33.307 31.823 -0.120 0.000 0.985 197 V HN 0.799 nan 8.190 nan 0.000 0.438 198 E N 2.560 122.772 120.200 0.020 0.000 2.222 198 E HA 0.672 5.022 4.350 0.001 0.000 0.272 198 E C 0.701 177.297 176.600 -0.007 0.000 0.982 198 E CA -0.421 56.001 56.400 0.037 0.000 0.842 198 E CB 1.490 31.233 29.700 0.072 0.000 1.144 198 E HN 0.985 nan 8.360 nan 0.000 0.397 199 G N 1.836 110.628 108.800 -0.013 0.000 2.221 199 G HA2 -0.277 3.684 3.960 0.001 0.000 0.265 199 G HA3 -0.277 3.684 3.960 0.001 0.000 0.265 199 G C -0.504 174.347 174.900 -0.081 0.000 1.041 199 G CA 0.365 45.434 45.100 -0.051 0.000 0.807 199 G HN 0.611 nan 8.290 nan 0.000 0.502 200 N N -0.644 118.016 118.700 -0.066 0.000 2.454 200 N HA 0.398 5.138 4.740 0.001 0.000 0.291 200 N C 1.021 176.498 175.510 -0.055 0.000 1.079 200 N CA -0.729 52.273 53.050 -0.080 0.000 0.893 200 N CB 1.422 39.845 38.487 -0.106 0.000 1.512 200 N HN 0.003 nan 8.380 nan 0.000 0.497 201 L N 2.432 123.622 121.223 -0.055 0.000 2.591 201 L HA 0.263 4.603 4.340 0.001 0.000 0.228 201 L C 1.334 178.181 176.870 -0.039 0.000 1.133 201 L CA 0.479 55.296 54.840 -0.039 0.000 0.880 201 L CB 0.100 42.136 42.059 -0.039 0.000 1.033 201 L HN 0.286 nan 8.230 nan 0.000 0.450 202 R N -0.290 120.178 120.500 -0.053 0.000 2.700 202 R HA 0.238 4.579 4.340 0.001 0.000 0.377 202 R C -0.314 175.943 176.300 -0.072 0.000 1.130 202 R CA -0.229 55.838 56.100 -0.054 0.000 1.055 202 R CB 1.195 31.462 30.300 -0.055 0.000 1.387 202 R HN 0.006 nan 8.270 nan 0.000 0.580 203 V N 1.188 121.054 119.914 -0.080 0.000 2.686 203 V HA 0.126 4.246 4.120 0.001 0.000 0.295 203 V C -0.218 175.779 176.094 -0.163 0.000 1.055 203 V CA 0.204 62.412 62.300 -0.153 0.000 1.050 203 V CB 1.293 33.018 31.823 -0.164 0.000 0.984 203 V HN 0.307 nan 8.190 nan 0.000 0.482 204 E N 4.707 124.757 120.200 -0.251 0.000 2.222 204 E HA 0.426 4.777 4.350 0.001 0.000 0.267 204 E C -1.906 174.473 176.600 -0.367 0.000 0.884 204 E CA -0.501 55.786 56.400 -0.188 0.000 0.764 204 E CB 2.219 31.867 29.700 -0.087 0.000 1.169 204 E HN 0.726 nan 8.360 nan 0.000 0.413 205 Y N 2.087 122.358 120.300 -0.048 0.000 2.341 205 Y HA 0.413 4.964 4.550 0.001 0.000 0.337 205 Y C -0.165 175.743 175.900 0.013 0.000 1.014 205 Y CA -0.630 57.428 58.100 -0.070 0.000 1.111 205 Y CB 1.047 39.283 38.460 -0.373 0.000 1.194 205 Y HN 0.234 nan 8.280 nan 0.000 0.462 206 L N 3.490 124.884 121.223 0.286 0.000 2.365 206 L HA 0.498 4.838 4.340 0.001 0.000 0.273 206 L C -1.257 175.793 176.870 0.299 0.000 1.000 206 L CA -0.776 54.193 54.840 0.215 0.000 0.819 206 L CB 2.076 44.212 42.059 0.128 0.000 1.284 206 L HN 0.579 nan 8.230 nan 0.000 0.418 207 D N 1.207 121.750 120.400 0.238 0.000 2.462 207 D HA 0.126 4.767 4.640 0.001 0.000 0.245 207 D C -0.568 175.842 176.300 0.183 0.000 1.122 207 D CA -0.357 53.809 54.000 0.276 0.000 0.864 207 D CB 1.343 42.306 40.800 0.270 0.000 1.098 207 D HN 0.319 nan 8.370 nan 0.000 0.541 208 D N 1.658 122.136 120.400 0.131 0.000 2.450 208 D HA -0.042 4.599 4.640 0.001 0.000 0.247 208 D C 1.319 177.603 176.300 -0.028 0.000 1.162 208 D CA 0.059 54.075 54.000 0.026 0.000 0.879 208 D CB 0.933 41.713 40.800 -0.034 0.000 1.163 208 D HN 0.514 nan 8.370 nan 0.000 0.472 209 R N 3.288 123.767 120.500 -0.034 0.000 2.235 209 R HA -0.044 4.297 4.340 0.001 0.000 0.213 209 R C 0.767 176.927 176.300 -0.233 0.000 1.059 209 R CA 0.659 56.739 56.100 -0.034 0.000 0.997 209 R CB 0.060 30.370 30.300 0.017 0.000 0.884 209 R HN 0.295 nan 8.270 nan 0.000 0.462 210 N N 0.672 119.179 118.700 -0.322 0.000 2.428 210 N HA -0.071 4.670 4.740 0.001 0.000 0.181 210 N C 1.620 176.679 175.510 -0.752 0.000 1.028 210 N CA 1.942 54.727 53.050 -0.442 0.000 0.877 210 N CB 0.011 38.365 38.487 -0.222 0.000 1.064 210 N HN 0.425 nan 8.380 nan 0.000 0.434 211 T N -2.268 111.960 114.554 -0.543 0.000 3.065 211 T HA 0.126 4.476 4.350 0.001 0.000 0.252 211 T C 0.410 174.879 174.700 -0.384 0.000 1.099 211 T CA -0.041 61.809 62.100 -0.417 0.000 1.063 211 T CB -0.232 68.529 68.868 -0.179 0.000 0.948 211 T HN 0.097 nan 8.240 nan 0.000 0.506 212 F N 0.290 120.243 119.950 0.005 0.000 2.871 212 F HA -0.190 4.337 4.527 0.001 0.000 0.326 212 F C 0.609 176.378 175.800 -0.051 0.000 0.675 212 F CA -0.125 57.877 58.000 0.004 0.000 1.188 212 F CB -2.234 36.761 39.000 -0.009 0.000 1.567 212 F HN 0.273 nan 8.300 nan 0.000 0.325 213 R N 0.702 121.211 120.500 0.016 0.000 2.490 213 R HA 0.359 4.699 4.340 0.001 0.000 0.280 213 R C 0.154 176.482 176.300 0.047 0.000 1.077 213 R CA -0.283 55.781 56.100 -0.060 0.000 1.065 213 R CB 0.414 30.679 30.300 -0.058 0.000 1.003 213 R HN 0.413 nan 8.270 nan 0.000 0.470 214 H N 0.022 119.028 119.070 -0.106 0.000 2.481 214 H HA 0.280 4.837 4.556 0.001 0.000 0.339 214 H C 0.031 175.314 175.328 -0.075 0.000 1.131 214 H CA -0.566 55.355 56.048 -0.212 0.000 1.301 214 H CB 1.547 30.930 29.762 -0.632 0.000 1.476 214 H HN 0.668 nan 8.280 nan 0.000 0.529 215 S N 1.412 117.234 115.700 0.204 0.000 2.570 215 S HA 0.478 4.948 4.470 0.001 0.000 0.270 215 S C -1.337 173.377 174.600 0.189 0.000 1.149 215 S CA -0.940 57.348 58.200 0.148 0.000 0.837 215 S CB 1.918 65.164 63.200 0.075 0.000 1.124 215 S HN 0.415 nan 8.310 nan 0.000 0.465 216 V N 1.423 121.386 119.914 0.080 0.000 2.638 216 V HA 0.809 4.930 4.120 0.001 0.000 0.306 216 V C -1.460 174.591 176.094 -0.072 0.000 1.052 216 V CA -0.442 61.790 62.300 -0.115 0.000 0.885 216 V CB 1.503 33.230 31.823 -0.159 0.000 0.999 216 V HN 0.974 nan 8.190 nan 0.000 0.424 217 V N 6.820 126.644 119.914 -0.151 0.000 2.656 217 V HA 0.757 4.877 4.120 0.001 0.000 0.307 217 V C -0.305 175.731 176.094 -0.097 0.000 1.051 217 V CA -0.342 61.917 62.300 -0.068 0.000 0.893 217 V CB 1.960 33.754 31.823 -0.049 0.000 0.999 217 V HN 0.984 nan 8.190 nan 0.000 0.426 218 V N 2.511 122.396 119.914 -0.050 0.000 3.040 218 V HA 0.789 4.909 4.120 0.001 0.000 0.312 218 V C -2.963 173.109 176.094 -0.037 0.000 1.115 218 V CA -2.962 59.298 62.300 -0.067 0.000 0.998 218 V CB 2.140 33.909 31.823 -0.090 0.000 1.042 218 V HN 0.651 nan 8.190 nan 0.000 0.433 219 P HA 0.209 nan 4.420 nan 0.000 0.271 219 P C -1.222 176.067 177.300 -0.018 0.000 1.218 219 P CA 0.082 63.166 63.100 -0.027 0.000 0.780 219 P CB 0.088 31.759 31.700 -0.049 0.000 0.901 220 Y N 2.443 122.688 120.300 -0.091 0.000 2.544 220 Y HA 0.086 4.637 4.550 0.001 0.000 0.330 220 Y C 0.256 176.104 175.900 -0.088 0.000 1.136 220 Y CA 0.500 58.541 58.100 -0.098 0.000 1.417 220 Y CB 0.249 38.630 38.460 -0.132 0.000 1.229 220 Y HN 0.355 nan 8.280 nan 0.000 0.532 221 E N 8.796 128.477 120.200 -0.865 0.000 2.171 221 E HA 0.319 4.670 4.350 0.001 0.000 0.271 221 E C -2.513 173.492 176.600 -0.991 0.000 0.916 221 E CA -2.368 53.611 56.400 -0.702 0.000 0.774 221 E CB 1.446 30.916 29.700 -0.383 0.000 1.128 221 E HN 0.473 nan 8.360 nan 0.000 0.403 222 P HA 0.182 nan 4.420 nan 0.000 0.274 222 P C -2.557 174.604 177.300 -0.231 0.000 1.237 222 P CA -1.568 61.363 63.100 -0.281 0.000 0.793 222 P CB -0.181 31.521 31.700 0.004 0.000 0.977 223 P HA 0.003 nan 4.420 nan 0.000 0.267 223 P C -0.004 177.215 177.300 -0.134 0.000 1.200 223 P CA 0.238 63.236 63.100 -0.171 0.000 0.772 223 P CB 0.122 31.718 31.700 -0.174 0.000 0.855 224 E N 1.437 121.557 120.200 -0.133 0.000 2.413 224 E HA 0.013 4.363 4.350 0.001 0.000 0.263 224 E C 1.207 177.758 176.600 -0.081 0.000 1.015 224 E CA -0.691 55.649 56.400 -0.100 0.000 0.916 224 E CB 0.377 30.020 29.700 -0.096 0.000 0.947 224 E HN 0.262 nan 8.360 nan 0.000 0.440 225 V N 1.866 121.744 119.914 -0.060 0.000 2.265 225 V HA -0.324 3.796 4.120 0.001 0.000 0.259 225 V C 1.701 177.770 176.094 -0.043 0.000 1.084 225 V CA 2.325 64.599 62.300 -0.044 0.000 1.076 225 V CB -1.517 30.285 31.823 -0.034 0.000 0.680 225 V HN 0.852 nan 8.190 nan 0.000 0.452 226 G N -0.527 108.246 108.800 -0.046 0.000 3.234 226 G HA2 0.328 4.289 3.960 0.001 0.000 0.221 226 G HA3 0.328 4.289 3.960 0.001 0.000 0.221 226 G C 0.381 175.249 174.900 -0.053 0.000 1.229 226 G CA 0.726 45.802 45.100 -0.040 0.000 0.909 226 G HN 0.724 nan 8.290 nan 0.000 0.510 227 S N -1.010 114.643 115.700 -0.078 0.000 2.548 227 S HA 0.405 4.875 4.470 0.001 0.000 0.286 227 S C -0.096 174.397 174.600 -0.178 0.000 1.098 227 S CA -0.713 57.412 58.200 -0.125 0.000 0.930 227 S CB 1.629 64.742 63.200 -0.145 0.000 1.070 227 S HN 0.104 nan 8.310 nan 0.000 0.480 228 D N 1.064 121.294 120.400 -0.283 0.000 2.354 228 D HA 0.179 4.819 4.640 0.001 0.000 0.209 228 D C 0.664 176.485 176.300 -0.799 0.000 1.015 228 D CA 0.543 54.288 54.000 -0.425 0.000 0.867 228 D CB 0.133 40.719 40.800 -0.356 0.000 0.933 228 D HN 0.605 nan 8.370 nan 0.000 0.520 229 C N -1.828 117.020 119.300 -0.752 0.000 3.318 229 C HA 0.766 5.226 4.460 0.001 0.000 0.322 229 C C -0.497 174.239 174.990 -0.422 0.000 1.398 229 C CA -0.705 57.824 59.018 -0.817 0.000 1.339 229 C CB 1.602 28.358 27.740 -1.640 0.000 1.668 229 C HN -0.032 nan 8.230 nan 0.000 0.462 230 T N 1.750 116.125 114.554 -0.300 0.000 2.807 230 T HA 0.658 5.009 4.350 0.001 0.000 0.279 230 T C -0.388 174.220 174.700 -0.153 0.000 0.993 230 T CA -0.025 61.945 62.100 -0.217 0.000 0.970 230 T CB 1.566 70.299 68.868 -0.226 0.000 0.950 230 T HN 0.869 nan 8.240 nan 0.000 0.441 231 T N 3.698 118.163 114.554 -0.148 0.000 2.779 231 T HA 0.593 4.944 4.350 0.001 0.000 0.280 231 T C -0.049 174.581 174.700 -0.116 0.000 0.987 231 T CA -0.463 61.584 62.100 -0.089 0.000 0.966 231 T CB 0.443 69.276 68.868 -0.059 0.000 0.933 231 T HN 0.403 nan 8.240 nan 0.000 0.442 232 I N 2.352 122.875 120.570 -0.077 0.000 2.460 232 I HA 0.317 4.487 4.170 0.001 0.000 0.298 232 I C 0.291 176.352 176.117 -0.093 0.000 0.989 232 I CA -0.878 60.301 61.300 -0.202 0.000 1.173 232 I CB 1.467 39.259 38.000 -0.347 0.000 1.338 232 I HN 0.571 nan 8.210 nan 0.000 0.456 233 H N 5.592 124.475 119.070 -0.312 0.000 2.685 233 H HA 0.290 4.846 4.556 0.000 0.000 0.286 233 H C -1.174 174.018 175.328 -0.227 0.000 1.102 233 H CA -0.557 55.386 56.048 -0.176 0.000 1.254 233 H CB 0.631 30.339 29.762 -0.091 0.000 1.397 233 H HN 0.387 nan 8.280 nan 0.000 0.473 234 Y N 1.852 122.226 120.300 0.123 0.000 2.403 234 Y HA 0.184 4.735 4.550 0.001 0.000 0.323 234 Y C 0.447 176.344 175.900 -0.004 0.000 1.226 234 Y CA -0.483 57.635 58.100 0.030 0.000 1.235 234 Y CB 1.090 39.561 38.460 0.019 0.000 1.248 234 Y HN 0.563 nan 8.280 nan 0.000 0.489 235 N N 0.501 119.248 118.700 0.078 0.000 2.249 235 N HA 0.369 5.110 4.740 0.001 0.000 0.296 235 N C -2.048 173.388 175.510 -0.124 0.000 1.051 235 N CA -0.823 52.259 53.050 0.055 0.000 0.815 235 N CB 1.652 40.180 38.487 0.068 0.000 1.487 235 N HN 0.398 nan 8.380 nan 0.000 0.475 236 Y N 1.518 121.885 120.300 0.112 0.000 2.331 236 Y HA 0.299 4.850 4.550 0.001 0.000 0.338 236 Y C 0.727 176.640 175.900 0.022 0.000 0.992 236 Y CA -0.800 57.344 58.100 0.073 0.000 1.121 236 Y CB 1.301 39.795 38.460 0.056 0.000 1.184 236 Y HN 0.436 nan 8.280 nan 0.000 0.469 237 M N 1.659 121.323 119.600 0.107 0.000 2.431 237 M HA 0.197 4.678 4.480 0.001 0.000 0.237 237 M C -0.536 175.697 176.300 -0.112 0.000 1.130 237 M CA 0.204 55.504 55.300 -0.001 0.000 1.002 237 M CB -0.804 31.799 32.600 0.005 0.000 1.524 237 M HN 0.492 nan 8.290 nan 0.000 0.482 238 C N 0.048 119.334 119.300 -0.023 0.000 2.994 238 C HA 0.435 4.896 4.460 0.001 0.000 0.304 238 C C 0.440 175.442 174.990 0.021 0.000 1.273 238 C CA -1.294 57.694 59.018 -0.050 0.000 1.537 238 C CB 1.797 29.607 27.740 0.117 0.000 2.001 238 C HN 0.445 nan 8.230 nan 0.000 0.471 239 N N 0.495 119.222 118.700 0.044 0.000 2.482 239 N HA 0.115 4.856 4.740 0.001 0.000 0.260 239 N C 0.957 176.505 175.510 0.063 0.000 1.236 239 N CA -0.129 52.957 53.050 0.059 0.000 0.938 239 N CB 0.668 39.206 38.487 0.085 0.000 1.128 239 N HN 0.621 nan 8.380 nan 0.000 0.448 240 S N 0.068 115.786 115.700 0.030 0.000 2.387 240 S HA -0.185 4.285 4.470 0.001 0.000 0.230 240 S C 1.790 176.417 174.600 0.046 0.000 1.035 240 S CA 1.523 59.740 58.200 0.029 0.000 1.014 240 S CB -0.273 62.922 63.200 -0.007 0.000 0.836 240 S HN 0.765 nan 8.310 nan 0.000 0.466 241 S N -0.233 115.496 115.700 0.047 0.000 2.561 241 S HA 0.067 4.537 4.470 0.001 0.000 0.225 241 S C 0.711 175.345 174.600 0.058 0.000 0.977 241 S CA -0.253 57.972 58.200 0.043 0.000 0.926 241 S CB -0.935 62.289 63.200 0.041 0.000 0.769 241 S HN 0.411 nan 8.310 nan 0.000 0.533 242 C N 3.367 122.724 119.300 0.095 0.000 2.419 242 C HA 0.122 4.582 4.460 0.001 0.000 0.398 242 C C 0.933 175.967 174.990 0.073 0.000 1.498 242 C CA -0.267 58.824 59.018 0.121 0.000 1.494 242 C CB -1.552 26.309 27.740 0.202 0.000 2.485 242 C HN 0.727 nan 8.230 nan 0.000 0.608 243 M N 4.251 123.879 119.600 0.047 0.000 2.248 243 M HA 0.350 4.831 4.480 0.001 0.000 0.345 243 M C 1.296 177.615 176.300 0.032 0.000 1.243 243 M CA 1.804 57.117 55.300 0.021 0.000 1.090 243 M CB 0.180 32.779 32.600 -0.000 0.000 1.683 243 M HN 1.029 nan 8.290 nan 0.000 0.450 244 G N 2.839 111.650 108.800 0.019 0.000 2.184 244 G HA2 -0.232 3.728 3.960 0.001 0.000 0.264 244 G HA3 -0.232 3.728 3.960 0.001 0.000 0.264 244 G C 0.154 175.086 174.900 0.053 0.000 0.975 244 G CA 0.308 45.425 45.100 0.028 0.000 0.642 244 G HN 1.137 nan 8.290 nan 0.000 0.536 245 G N -1.130 107.713 108.800 0.071 0.000 3.387 245 G HA2 0.552 4.513 3.960 0.001 0.000 0.194 245 G HA3 0.552 4.513 3.960 0.001 0.000 0.194 245 G C 1.305 176.276 174.900 0.119 0.000 1.417 245 G CA 0.375 45.541 45.100 0.111 0.000 0.777 245 G HN 0.216 nan 8.290 nan 0.000 0.721 246 M N 0.015 119.711 119.600 0.160 0.000 2.267 246 M HA -0.031 4.450 4.480 0.001 0.000 0.263 246 M C 1.143 177.451 176.300 0.013 0.000 1.063 246 M CA 1.264 56.688 55.300 0.207 0.000 1.090 246 M CB -0.256 32.466 32.600 0.203 0.000 1.392 246 M HN 0.516 nan 8.290 nan 0.000 0.422 247 N N 1.208 119.911 118.700 0.005 0.000 2.727 247 N HA -0.229 4.512 4.740 0.001 0.000 0.249 247 N C -0.303 175.164 175.510 -0.072 0.000 1.048 247 N CA 1.224 54.246 53.050 -0.046 0.000 0.714 247 N CB -0.662 37.764 38.487 -0.102 0.000 0.959 247 N HN 0.550 nan 8.380 nan 0.000 0.544 248 R N -3.386 117.096 120.500 -0.028 0.000 3.840 248 R HA -0.236 4.104 4.340 0.001 0.000 0.464 248 R C -0.490 175.786 176.300 -0.039 0.000 0.986 248 R CA 1.518 57.603 56.100 -0.024 0.000 1.305 248 R CB -1.248 29.037 30.300 -0.024 0.000 1.950 248 R HN 0.471 nan 8.270 nan 0.000 0.526 249 R N 1.911 122.360 120.500 -0.084 0.000 2.316 249 R HA 0.195 4.535 4.340 0.001 0.000 0.314 249 R C -2.324 174.023 176.300 0.079 0.000 1.069 249 R CA -1.607 54.439 56.100 -0.091 0.000 0.959 249 R CB 0.348 30.376 30.300 -0.452 0.000 0.987 249 R HN -0.098 nan 8.270 nan 0.000 0.446 250 P HA -0.028 nan 4.420 nan 0.000 0.266 250 P C -0.333 177.023 177.300 0.094 0.000 1.195 250 P CA 0.164 63.285 63.100 0.035 0.000 0.768 250 P CB 0.489 32.187 31.700 -0.002 0.000 0.838 251 I N -0.393 120.169 120.570 -0.014 0.000 2.750 251 I HA 0.559 4.730 4.170 0.001 0.000 0.308 251 I C -0.926 175.104 176.117 -0.145 0.000 1.016 251 I CA -1.280 59.969 61.300 -0.084 0.000 1.098 251 I CB 1.575 39.468 38.000 -0.177 0.000 1.279 251 I HN 0.034 nan 8.210 nan 0.000 0.454 252 L N 2.801 123.928 121.223 -0.161 0.000 2.317 252 L HA 0.468 4.809 4.340 0.001 0.000 0.281 252 L C -0.172 176.514 176.870 -0.307 0.000 1.024 252 L CA -0.572 54.136 54.840 -0.219 0.000 0.810 252 L CB 1.942 43.917 42.059 -0.141 0.000 1.240 252 L HN 0.672 nan 8.230 nan 0.000 0.427 253 T N 3.967 118.189 114.554 -0.554 0.000 2.743 253 T HA 0.490 4.840 4.350 0.001 0.000 0.293 253 T C 0.037 174.468 174.700 -0.448 0.000 0.945 253 T CA -0.164 61.584 62.100 -0.586 0.000 1.030 253 T CB 0.444 68.742 68.868 -0.950 0.000 0.912 253 T HN 0.249 nan 8.240 nan 0.000 0.483 254 I N 4.713 125.156 120.570 -0.211 0.000 2.321 254 I HA 0.342 4.513 4.170 0.001 0.000 0.291 254 I C -0.239 175.883 176.117 0.009 0.000 0.998 254 I CA -0.724 60.535 61.300 -0.069 0.000 1.227 254 I CB 0.918 38.898 38.000 -0.032 0.000 1.368 254 I HN 0.337 nan 8.210 nan 0.000 0.466 255 I N 5.948 126.595 120.570 0.130 0.000 2.339 255 I HA 0.309 4.479 4.170 0.001 0.000 0.290 255 I C 0.284 176.589 176.117 0.313 0.000 0.994 255 I CA -0.309 61.136 61.300 0.242 0.000 1.191 255 I CB 1.385 39.624 38.000 0.399 0.000 1.343 255 I HN 0.543 nan 8.210 nan 0.000 0.458 256 T N 4.218 118.888 114.554 0.193 0.000 2.829 256 T HA 0.665 5.016 4.350 0.001 0.000 0.280 256 T C -0.616 174.056 174.700 -0.047 0.000 0.999 256 T CA -0.772 61.401 62.100 0.121 0.000 0.983 256 T CB 2.336 71.247 68.868 0.071 0.000 0.968 256 T HN 0.263 nan 8.240 nan 0.000 0.446 257 L N 2.069 123.134 121.223 -0.263 0.000 2.295 257 L HA 0.610 4.950 4.340 0.001 0.000 0.285 257 L C -0.423 176.295 176.870 -0.253 0.000 1.035 257 L CA -0.048 54.530 54.840 -0.438 0.000 0.806 257 L CB 0.928 42.415 42.059 -0.952 0.000 1.214 257 L HN 0.832 nan 8.230 nan 0.000 0.426 258 E N 2.235 122.316 120.200 -0.199 0.000 2.292 258 E HA 0.306 4.656 4.350 0.001 0.000 0.272 258 E C -1.394 175.124 176.600 -0.138 0.000 0.881 258 E CA -0.876 55.448 56.400 -0.126 0.000 0.754 258 E CB 1.740 31.398 29.700 -0.070 0.000 1.201 258 E HN 0.686 nan 8.360 nan 0.000 0.425 259 D N 0.538 120.867 120.400 -0.117 0.000 2.414 259 D HA -0.031 4.610 4.640 0.001 0.000 0.251 259 D C 1.091 177.352 176.300 -0.065 0.000 1.252 259 D CA -0.327 53.609 54.000 -0.108 0.000 0.999 259 D CB 0.563 41.311 40.800 -0.087 0.000 1.093 259 D HN 0.332 nan 8.370 nan 0.000 0.515 260 S N -0.885 114.785 115.700 -0.050 0.000 2.447 260 S HA -0.142 4.329 4.470 0.001 0.000 0.233 260 S C 1.579 176.164 174.600 -0.025 0.000 1.006 260 S CA 0.857 59.037 58.200 -0.033 0.000 0.957 260 S CB -0.654 62.531 63.200 -0.025 0.000 0.773 260 S HN 0.386 nan 8.310 nan 0.000 0.507 261 S N 0.585 116.271 115.700 -0.023 0.000 2.522 261 S HA 0.392 4.863 4.470 0.001 0.000 0.227 261 S C 1.506 176.095 174.600 -0.017 0.000 0.986 261 S CA 0.524 58.715 58.200 -0.016 0.000 0.929 261 S CB -0.177 63.017 63.200 -0.010 0.000 0.769 261 S HN 1.145 nan 8.310 nan 0.000 0.529 262 G N 1.813 110.598 108.800 -0.024 0.000 2.144 262 G HA2 -0.195 3.765 3.960 0.001 0.000 0.218 262 G HA3 -0.195 3.765 3.960 0.001 0.000 0.218 262 G C -0.248 174.638 174.900 -0.023 0.000 0.988 262 G CA -0.575 44.511 45.100 -0.024 0.000 0.659 262 G HN 0.391 nan 8.290 nan 0.000 0.522 263 N N 0.154 118.842 118.700 -0.020 0.000 2.492 263 N HA 0.308 5.048 4.740 0.001 0.000 0.260 263 N C 0.215 175.718 175.510 -0.012 0.000 1.215 263 N CA -0.181 52.863 53.050 -0.010 0.000 0.923 263 N CB 1.375 39.867 38.487 0.009 0.000 1.092 263 N HN 0.329 nan 8.380 nan 0.000 0.448 264 L N 3.413 124.637 121.223 0.001 0.000 2.385 264 L HA 0.134 4.475 4.340 0.001 0.000 0.281 264 L C 0.884 177.827 176.870 0.122 0.000 1.106 264 L CA 0.269 55.127 54.840 0.029 0.000 0.856 264 L CB 0.069 42.128 42.059 0.000 0.000 1.186 264 L HN 0.529 nan 8.230 nan 0.000 0.453 265 L N 4.589 125.855 121.223 0.072 0.000 2.202 265 L HA 0.412 4.753 4.340 0.001 0.000 0.205 265 L C 1.064 178.045 176.870 0.185 0.000 1.083 265 L CA 0.450 55.352 54.840 0.103 0.000 0.790 265 L CB -0.454 41.474 42.059 -0.217 0.000 0.942 265 L HN 0.770 nan 8.230 nan 0.000 0.452 266 G N -0.120 108.762 108.800 0.136 0.000 2.703 266 G HA2 0.572 4.533 3.960 0.001 0.000 0.294 266 G HA3 0.572 4.533 3.960 0.001 0.000 0.294 266 G C -1.801 173.336 174.900 0.395 0.000 1.451 266 G CA -0.508 44.755 45.100 0.271 0.000 0.869 266 G HN -0.081 nan 8.290 nan 0.000 0.516 267 R N 0.975 121.785 120.500 0.516 0.000 2.564 267 R HA 0.496 4.836 4.340 0.001 0.000 0.284 267 R C -1.486 175.011 176.300 0.327 0.000 1.031 267 R CA -0.734 55.612 56.100 0.411 0.000 0.904 267 R CB 1.532 32.006 30.300 0.290 0.000 1.199 267 R HN 0.572 nan 8.270 nan 0.000 0.443 268 N N 0.539 119.402 118.700 0.272 0.000 2.455 268 N HA 0.452 5.192 4.740 0.001 0.000 0.278 268 N C -1.585 174.026 175.510 0.167 0.000 1.291 268 N CA -0.509 52.619 53.050 0.129 0.000 0.780 268 N CB 2.399 40.849 38.487 -0.061 0.000 1.520 268 N HN 0.712 nan 8.380 nan 0.000 0.486 269 S N -0.499 115.301 115.700 0.167 0.000 2.579 269 S HA 0.829 5.299 4.470 0.001 0.000 0.272 269 S C -1.333 173.407 174.600 0.235 0.000 1.141 269 S CA -0.885 57.385 58.200 0.116 0.000 0.843 269 S CB 1.408 64.620 63.200 0.019 0.000 1.122 269 S HN 0.460 nan 8.310 nan 0.000 0.468 270 F N -0.981 119.018 119.950 0.082 0.000 2.601 270 F HA 0.784 5.311 4.527 0.000 0.000 0.309 270 F C -0.490 175.295 175.800 -0.025 0.000 1.089 270 F CA -1.006 57.026 58.000 0.054 0.000 0.940 270 F CB 1.147 40.205 39.000 0.098 0.000 1.273 270 F HN 0.810 nan 8.300 nan 0.000 0.450 271 E N 1.571 121.789 120.200 0.029 0.000 2.374 271 E HA 0.627 4.978 4.350 0.001 0.000 0.260 271 E C -1.490 175.026 176.600 -0.141 0.000 1.101 271 E CA -0.665 55.666 56.400 -0.115 0.000 0.907 271 E CB 1.523 31.155 29.700 -0.113 0.000 1.014 271 E HN 0.631 nan 8.360 nan 0.000 0.427 272 V N 3.554 123.313 119.914 -0.258 0.000 2.760 272 V HA 0.427 4.548 4.120 0.001 0.000 0.309 272 V C -0.581 175.279 176.094 -0.391 0.000 1.077 272 V CA -0.837 61.257 62.300 -0.344 0.000 0.910 272 V CB 1.832 33.363 31.823 -0.487 0.000 1.008 272 V HN 0.684 nan 8.190 nan 0.000 0.424 273 R N 2.985 123.193 120.500 -0.486 0.000 2.435 273 R HA 0.692 5.033 4.340 0.001 0.000 0.308 273 R C -1.727 174.446 176.300 -0.212 0.000 0.975 273 R CA -0.363 55.540 56.100 -0.328 0.000 0.867 273 R CB 1.774 31.867 30.300 -0.345 0.000 1.171 273 R HN 0.569 nan 8.270 nan 0.000 0.470 274 V N 5.239 125.063 119.914 -0.151 0.000 2.432 274 V HA 0.390 4.510 4.120 0.001 0.000 0.275 274 V C 0.213 176.308 176.094 0.003 0.000 1.043 274 V CA -0.405 61.849 62.300 -0.076 0.000 0.925 274 V CB 0.550 32.341 31.823 -0.054 0.000 0.985 274 V HN 0.987 nan 8.190 nan 0.000 0.466 275 C N 2.364 121.690 119.300 0.043 0.000 3.311 275 C HA 0.824 5.285 4.460 0.001 0.000 0.325 275 C C 1.355 176.385 174.990 0.067 0.000 1.352 275 C CA -0.323 58.733 59.018 0.064 0.000 1.308 275 C CB 1.216 29.012 27.740 0.093 0.000 1.619 275 C HN 0.909 nan 8.230 nan 0.000 0.469 276 A N -0.598 122.259 122.820 0.060 0.000 1.933 276 A HA 0.050 4.370 4.320 0.001 0.000 0.218 276 A C 1.012 178.626 177.584 0.050 0.000 1.175 276 A CA 1.948 54.017 52.037 0.053 0.000 0.628 276 A CB -0.647 18.382 19.000 0.047 0.000 0.814 276 A HN 1.148 nan 8.150 nan 0.000 0.444 277 C N -0.959 118.371 119.300 0.050 0.000 3.169 277 C HA 0.406 4.867 4.460 0.001 0.000 0.232 277 C C -1.725 173.284 174.990 0.032 0.000 1.316 277 C CA -0.780 58.258 59.018 0.033 0.000 1.545 277 C CB 0.337 28.087 27.740 0.017 0.000 1.785 277 C HN 0.344 nan 8.230 nan 0.000 0.454 278 P HA -0.111 nan 4.420 nan 0.000 0.216 278 P C 1.733 178.987 177.300 -0.076 0.000 1.150 278 P CA 1.759 64.906 63.100 0.080 0.000 0.837 278 P CB 0.243 32.012 31.700 0.115 0.000 0.786 279 G N -0.299 108.461 108.800 -0.066 0.000 2.394 279 G HA2 -0.240 3.720 3.960 0.001 0.000 0.214 279 G HA3 -0.240 3.720 3.960 0.001 0.000 0.214 279 G C 1.687 176.498 174.900 -0.149 0.000 1.176 279 G CA 0.542 45.575 45.100 -0.112 0.000 0.786 279 G HN 0.201 nan 8.290 nan 0.000 0.533 280 R N 0.388 120.830 120.500 -0.098 0.000 2.073 280 R HA -0.096 4.244 4.340 0.001 0.000 0.234 280 R C 1.820 178.035 176.300 -0.142 0.000 1.134 280 R CA 1.955 58.000 56.100 -0.092 0.000 0.952 280 R CB -0.301 29.972 30.300 -0.045 0.000 0.850 280 R HN 0.179 nan 8.270 nan 0.000 0.433 281 D N -0.398 119.910 120.400 -0.152 0.000 2.234 281 D HA -0.102 4.538 4.640 0.001 0.000 0.205 281 D C 1.883 177.907 176.300 -0.460 0.000 0.962 281 D CA 0.751 54.668 54.000 -0.138 0.000 0.855 281 D CB -0.152 40.693 40.800 0.075 0.000 0.951 281 D HN 0.295 nan 8.370 nan 0.000 0.500 282 R N 0.855 120.799 120.500 -0.927 0.000 2.066 282 R HA 0.004 4.345 4.340 0.001 0.000 0.232 282 R C 2.074 178.013 176.300 -0.602 0.000 1.131 282 R CA 0.875 56.084 56.100 -1.485 0.000 0.955 282 R CB 0.120 29.696 30.300 -1.206 0.000 0.851 282 R HN 0.019 nan 8.270 nan 0.000 0.432 283 R N -0.432 119.844 120.500 -0.373 0.000 2.096 283 R HA -0.069 4.271 4.340 0.001 0.000 0.235 283 R C 2.225 178.431 176.300 -0.156 0.000 1.127 283 R CA 1.963 57.937 56.100 -0.211 0.000 0.968 283 R CB -0.329 29.882 30.300 -0.147 0.000 0.861 283 R HN 0.283 nan 8.270 nan 0.000 0.440 284 T N 0.747 115.212 114.554 -0.147 0.000 2.746 284 T HA -0.134 4.216 4.350 0.001 0.000 0.267 284 T C 1.508 176.172 174.700 -0.060 0.000 1.039 284 T CA 1.330 63.381 62.100 -0.081 0.000 1.142 284 T CB -0.054 68.782 68.868 -0.054 0.000 0.866 284 T HN 0.372 nan 8.240 nan 0.000 0.444 285 E N 0.549 120.707 120.200 -0.069 0.000 2.152 285 E HA -0.072 4.278 4.350 0.001 0.000 0.192 285 E C 2.299 178.887 176.600 -0.020 0.000 0.983 285 E CA 0.666 57.068 56.400 0.003 0.000 0.818 285 E CB 0.004 29.782 29.700 0.130 0.000 0.758 285 E HN 0.579 nan 8.360 nan 0.000 0.467 286 E N 0.677 120.833 120.200 -0.073 0.000 2.110 286 E HA -0.218 4.133 4.350 0.001 0.000 0.193 286 E C 1.922 178.495 176.600 -0.046 0.000 0.988 286 E CA 0.942 57.304 56.400 -0.063 0.000 0.804 286 E CB 0.071 29.714 29.700 -0.094 0.000 0.745 286 E HN 0.076 nan 8.360 nan 0.000 0.458 287 E N 1.020 121.189 120.200 -0.051 0.000 2.072 287 E HA -0.144 4.207 4.350 0.001 0.000 0.190 287 E C 1.675 178.260 176.600 -0.024 0.000 0.982 287 E CA 1.054 57.432 56.400 -0.037 0.000 0.803 287 E CB -0.021 29.655 29.700 -0.039 0.000 0.755 287 E HN 0.102 nan 8.360 nan 0.000 0.453 288 N N 0.348 119.036 118.700 -0.019 0.000 2.104 288 N HA -0.178 4.563 4.740 0.001 0.000 0.190 288 N C 1.767 177.273 175.510 -0.007 0.000 1.024 288 N CA 1.199 54.244 53.050 -0.009 0.000 0.853 288 N CB -0.521 37.966 38.487 -0.000 0.000 1.008 288 N HN 0.227 nan 8.380 nan 0.000 0.424 289 L N 1.477 122.696 121.223 -0.007 0.000 2.012 289 L HA -0.113 4.227 4.340 0.001 0.000 0.210 289 L C 2.171 179.036 176.870 -0.009 0.000 1.073 289 L CA 1.660 56.496 54.840 -0.006 0.000 0.748 289 L CB -0.334 41.720 42.059 -0.008 0.000 0.891 289 L HN 0.031 nan 8.230 nan 0.000 0.431 290 R N -0.426 120.066 120.500 -0.014 0.000 2.066 290 R HA -0.124 4.217 4.340 0.001 0.000 0.232 290 R C 2.270 178.564 176.300 -0.010 0.000 1.131 290 R CA 1.821 57.913 56.100 -0.013 0.000 0.955 290 R CB -0.255 30.035 30.300 -0.016 0.000 0.851 290 R HN 0.418 nan 8.270 nan 0.000 0.432 291 K N 0.215 120.609 120.400 -0.010 0.000 2.167 291 K HA -0.071 4.250 4.320 0.001 0.000 0.203 291 K C 1.270 177.867 176.600 -0.006 0.000 1.052 291 K CA 1.112 57.394 56.287 -0.008 0.000 0.956 291 K CB 0.236 32.730 32.500 -0.009 0.000 0.735 291 K HN 0.074 nan 8.250 nan 0.000 0.451 292 K N -0.587 119.810 120.400 -0.005 0.000 2.517 292 K HA 0.139 4.459 4.320 0.001 0.000 0.210 292 K C 0.572 177.171 176.600 -0.002 0.000 1.166 292 K CA -0.240 56.045 56.287 -0.003 0.000 1.030 292 K CB 1.597 34.096 32.500 -0.002 0.000 0.974 292 K HN 0.041 nan 8.250 nan 0.000 0.585 293 G N 0.000 108.799 108.800 -0.002 0.000 5.446 293 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 293 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 293 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925