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 2vq1_1_B DATA FIRST_RESID 1 DATA SEQUENCE QITLEESGPG ILQPSQTLSL TcSFSGFSLS SSAMGWIRQP SGKGLEWLAH DATA SEQUENCE IWWNDDKYYN PALKSRLTVS KDSSDNQVFL KVVTADTATY YcARIPGFGF DATA SEQUENCE DYWGQGTTLT VSSATTTAPS VYPLVPGCXX XXXSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKTELIKRI EPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.972 176.000 -0.046 0.000 1.003 1 Q CA 0.000 55.781 55.803 -0.036 0.000 1.022 1 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 2 I N 1.246 121.741 120.570 -0.126 0.000 2.452 2 I HA 0.293 4.462 4.170 -0.002 0.000 0.287 2 I C 0.523 176.537 176.117 -0.171 0.000 1.079 2 I CA 0.741 61.964 61.300 -0.129 0.000 1.387 2 I CB 0.974 38.745 38.000 -0.382 0.000 1.404 2 I HN 0.271 nan 8.210 nan 0.000 0.522 3 T N 7.091 121.655 114.554 0.018 0.000 2.916 3 T HA 0.738 5.086 4.350 -0.002 0.000 0.305 3 T C -1.005 173.782 174.700 0.146 0.000 1.119 3 T CA -0.400 61.721 62.100 0.034 0.000 1.008 3 T CB 1.516 70.392 68.868 0.014 0.000 1.129 3 T HN 0.267 nan 8.240 nan 0.000 0.480 4 L N 2.778 124.080 121.223 0.132 0.000 2.431 4 L HA 0.685 5.023 4.340 -0.002 0.000 0.266 4 L C -0.446 176.487 176.870 0.105 0.000 0.978 4 L CA -0.498 54.433 54.840 0.152 0.000 0.822 4 L CB 2.247 44.382 42.059 0.126 0.000 1.310 4 L HN 0.614 nan 8.230 nan 0.000 0.409 5 E N 2.564 122.815 120.200 0.086 0.000 2.274 5 E HA 0.357 4.705 4.350 -0.002 0.000 0.269 5 E C -1.473 175.171 176.600 0.073 0.000 0.891 5 E CA -0.622 55.821 56.400 0.071 0.000 0.784 5 E CB 1.611 31.340 29.700 0.047 0.000 1.225 5 E HN 0.601 nan 8.360 nan 0.000 0.412 6 E N 2.189 122.448 120.200 0.098 0.000 2.222 6 E HA 0.523 4.871 4.350 -0.002 0.000 0.272 6 E C -0.976 175.697 176.600 0.122 0.000 0.982 6 E CA -0.824 55.669 56.400 0.155 0.000 0.842 6 E CB 1.795 31.642 29.700 0.246 0.000 1.144 6 E HN 0.363 nan 8.360 nan 0.000 0.397 7 S N -0.104 115.677 115.700 0.136 0.000 2.548 7 S HA 0.838 5.307 4.470 -0.002 0.000 0.276 7 S C -0.214 174.417 174.600 0.051 0.000 1.129 7 S CA -0.389 57.856 58.200 0.074 0.000 0.931 7 S CB 1.757 64.991 63.200 0.057 0.000 1.068 7 S HN 0.884 nan 8.310 nan 0.000 0.480 8 G N 0.951 109.754 108.800 0.005 0.000 2.788 8 G HA2 0.718 4.677 3.960 -0.002 0.000 0.293 8 G HA3 0.718 4.677 3.960 -0.002 0.000 0.293 8 G C -2.254 172.619 174.900 -0.046 0.000 1.392 8 G CA -1.243 43.832 45.100 -0.042 0.000 0.810 8 G HN 0.540 nan 8.290 nan 0.000 0.508 9 P HA 0.098 nan 4.420 nan 0.000 0.225 9 P C 1.499 178.764 177.300 -0.058 0.000 1.156 9 P CA 1.695 64.764 63.100 -0.053 0.000 0.787 9 P CB 0.387 32.054 31.700 -0.054 0.000 0.802 10 G N 0.658 109.419 108.800 -0.064 0.000 2.640 10 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.226 10 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.226 10 G C 0.078 174.936 174.900 -0.069 0.000 1.222 10 G CA 0.216 45.271 45.100 -0.076 0.000 0.729 10 G HN 0.549 nan 8.290 nan 0.000 0.516 11 I N 0.046 120.587 120.570 -0.048 0.000 2.730 11 I HA 0.789 4.958 4.170 -0.002 0.000 0.298 11 I C -1.572 174.540 176.117 -0.007 0.000 1.089 11 I CA -1.274 60.014 61.300 -0.020 0.000 1.041 11 I CB 1.873 39.882 38.000 0.015 0.000 1.235 11 I HN 0.264 nan 8.210 nan 0.000 0.423 12 L N 5.387 126.614 121.223 0.006 0.000 2.505 12 L HA 0.448 4.786 4.340 -0.002 0.000 0.259 12 L C -0.975 175.907 176.870 0.020 0.000 0.952 12 L CA -0.209 54.631 54.840 0.000 0.000 0.840 12 L CB 2.272 44.314 42.059 -0.029 0.000 1.358 12 L HN 0.579 nan 8.230 nan 0.000 0.409 13 Q N 4.149 123.960 119.800 0.017 0.000 2.373 13 Q HA 0.380 4.718 4.340 -0.002 0.000 0.255 13 Q C -2.235 173.771 176.000 0.011 0.000 0.980 13 Q CA -1.168 54.647 55.803 0.021 0.000 0.882 13 Q CB 0.298 29.046 28.738 0.016 0.000 1.249 13 Q HN 0.328 nan 8.270 nan 0.000 0.438 14 P HA -0.116 nan 4.420 nan 0.000 0.266 14 P C -0.097 177.202 177.300 -0.001 0.000 1.195 14 P CA 0.965 64.070 63.100 0.009 0.000 0.768 14 P CB 0.810 32.517 31.700 0.013 0.000 0.838 15 S N 0.086 115.782 115.700 -0.006 0.000 2.427 15 S HA -0.234 4.234 4.470 -0.002 0.000 0.253 15 S C 0.321 174.908 174.600 -0.021 0.000 1.246 15 S CA 1.098 59.290 58.200 -0.013 0.000 1.421 15 S CB -2.231 60.962 63.200 -0.011 0.000 1.769 15 S HN 0.737 nan 8.310 nan 0.000 0.620 16 Q N 0.973 120.759 119.800 -0.022 0.000 2.199 16 Q HA 0.698 5.036 4.340 -0.002 0.000 0.232 16 Q C -0.533 175.439 176.000 -0.046 0.000 0.969 16 Q CA -0.311 55.473 55.803 -0.032 0.000 0.925 16 Q CB 0.689 29.411 28.738 -0.028 0.000 1.198 16 Q HN 0.304 nan 8.270 nan 0.000 0.494 17 T N 2.134 116.655 114.554 -0.056 0.000 2.780 17 T HA 0.299 4.647 4.350 -0.002 0.000 0.294 17 T C -0.399 174.244 174.700 -0.095 0.000 0.949 17 T CA -0.604 61.451 62.100 -0.075 0.000 1.074 17 T CB 0.474 69.299 68.868 -0.073 0.000 0.910 17 T HN 0.470 nan 8.240 nan 0.000 0.501 18 L N 3.510 124.657 121.223 -0.127 0.000 2.290 18 L HA 0.566 4.905 4.340 -0.002 0.000 0.284 18 L C 0.136 176.889 176.870 -0.196 0.000 1.078 18 L CA 0.251 54.985 54.840 -0.177 0.000 0.815 18 L CB 1.283 43.192 42.059 -0.250 0.000 1.162 18 L HN 0.566 nan 8.230 nan 0.000 0.435 19 S N 6.108 121.704 115.700 -0.174 0.000 2.640 19 S HA 0.668 5.137 4.470 -0.002 0.000 0.320 19 S C -0.831 173.683 174.600 -0.144 0.000 1.097 19 S CA -0.660 57.453 58.200 -0.146 0.000 1.092 19 S CB 0.085 63.228 63.200 -0.094 0.000 0.988 19 S HN 0.616 nan 8.310 nan 0.000 0.470 20 L N 3.874 124.974 121.223 -0.206 0.000 2.334 20 L HA 0.624 4.963 4.340 -0.002 0.000 0.276 20 L C 0.008 176.922 176.870 0.073 0.000 1.014 20 L CA -0.644 54.087 54.840 -0.182 0.000 0.815 20 L CB 2.339 44.063 42.059 -0.558 0.000 1.268 20 L HN 0.473 nan 8.230 nan 0.000 0.428 21 T N 0.573 115.272 114.554 0.242 0.000 2.863 21 T HA 0.279 4.627 4.350 -0.002 0.000 0.285 21 T C -1.047 173.865 174.700 0.354 0.000 1.009 21 T CA -0.375 61.914 62.100 0.315 0.000 0.989 21 T CB 1.663 70.689 68.868 0.262 0.000 1.004 21 T HN 0.619 nan 8.240 nan 0.000 0.455 22 c N 3.605 122.341 118.600 0.226 0.000 2.293 22 c HA 0.678 5.246 4.570 -0.002 0.000 0.323 22 c C 0.189 174.265 174.090 -0.023 0.000 1.240 22 c CA -0.402 55.971 56.329 0.073 0.000 1.497 22 c CB -1.188 41.220 42.510 -0.169 0.000 2.171 22 c HN 0.880 nan 8.230 nan 0.000 0.465 23 S N 5.519 121.197 115.700 -0.036 0.000 2.480 23 S HA 0.830 5.299 4.470 -0.002 0.000 0.286 23 S C -0.628 173.924 174.600 -0.080 0.000 1.180 23 S CA -0.337 57.756 58.200 -0.178 0.000 1.075 23 S CB 0.634 63.759 63.200 -0.125 0.000 0.996 23 S HN 0.740 nan 8.310 nan 0.000 0.487 24 F N -0.310 119.527 119.950 -0.188 0.000 2.643 24 F HA 0.911 5.437 4.527 -0.001 0.000 0.314 24 F C -0.263 175.355 175.800 -0.304 0.000 1.096 24 F CA -1.086 56.771 58.000 -0.238 0.000 0.953 24 F CB 1.138 39.941 39.000 -0.330 0.000 1.345 24 F HN 0.524 nan 8.300 nan 0.000 0.468 25 S N -0.981 114.708 115.700 -0.019 0.000 2.596 25 S HA 0.746 5.215 4.470 -0.002 0.000 0.270 25 S C 0.044 174.643 174.600 -0.003 0.000 1.155 25 S CA -0.380 57.774 58.200 -0.077 0.000 0.827 25 S CB 1.142 64.305 63.200 -0.062 0.000 1.130 25 S HN 2.512 nan 8.310 nan 0.000 0.467 26 G N 0.064 108.870 108.800 0.011 0.000 2.258 26 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.233 26 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.233 26 G C -0.160 174.865 174.900 0.208 0.000 1.006 26 G CA 0.521 45.679 45.100 0.096 0.000 0.620 26 G HN 1.935 nan 8.290 nan 0.000 0.511 27 F N -0.458 119.520 119.950 0.047 0.000 2.664 27 F HA 0.900 5.427 4.527 -0.001 0.000 0.317 27 F C -0.411 175.462 175.800 0.122 0.000 1.108 27 F CA -1.146 56.873 58.000 0.031 0.000 0.957 27 F CB 1.431 40.400 39.000 -0.052 0.000 1.365 27 F HN 0.320 nan 8.300 nan 0.000 0.475 28 S N 1.314 117.120 115.700 0.178 0.000 2.526 28 S HA 0.725 5.194 4.470 -0.002 0.000 0.293 28 S C -0.931 173.814 174.600 0.242 0.000 1.092 28 S CA -0.689 57.596 58.200 0.143 0.000 0.980 28 S CB 0.985 64.249 63.200 0.107 0.000 1.048 28 S HN 0.752 nan 8.310 nan 0.000 0.483 29 L N 2.873 124.252 121.223 0.261 0.000 2.469 29 L HA 0.352 4.690 4.340 -0.002 0.000 0.253 29 L C 1.520 178.548 176.870 0.263 0.000 1.143 29 L CA 0.576 55.581 54.840 0.275 0.000 0.804 29 L CB 1.126 43.357 42.059 0.286 0.000 1.214 29 L HN 1.158 nan 8.230 nan 0.000 0.476 30 S N -0.987 114.916 115.700 0.339 0.000 2.524 30 S HA -0.236 4.233 4.470 -0.002 0.000 0.249 30 S C 0.444 175.192 174.600 0.247 0.000 1.261 30 S CA 1.192 59.583 58.200 0.318 0.000 1.551 30 S CB -1.425 61.899 63.200 0.206 0.000 1.976 30 S HN 0.789 nan 8.310 nan 0.000 0.639 31 S N 1.151 116.953 115.700 0.171 0.000 2.584 31 S HA 0.632 5.100 4.470 -0.002 0.000 0.273 31 S C -0.157 174.370 174.600 -0.122 0.000 1.311 31 S CA 0.431 58.658 58.200 0.044 0.000 1.034 31 S CB 1.548 64.784 63.200 0.059 0.000 0.939 31 S HN 1.296 nan 8.310 nan 0.000 0.513 32 S N 2.879 118.360 115.700 -0.365 0.000 2.509 32 S HA 0.640 5.108 4.470 -0.002 0.000 0.297 32 S C 0.538 174.620 174.600 -0.864 0.000 1.118 32 S CA 0.316 57.903 58.200 -1.021 0.000 1.074 32 S CB 0.754 63.531 63.200 -0.704 0.000 1.038 32 S HN 2.203 nan 8.310 nan 0.000 0.498 33 A N 3.401 125.447 122.820 -1.290 0.000 3.469 33 A HA -0.064 4.254 4.320 -0.002 0.000 0.244 33 A C 0.054 177.622 177.584 -0.026 0.000 1.181 33 A CA 0.627 52.370 52.037 -0.490 0.000 1.418 33 A CB -2.010 nan 19.000 nan 0.000 1.060 33 A HN 0.672 nan 8.150 nan 0.000 0.897 34 M N -0.463 119.191 119.600 0.091 0.000 2.326 34 M HA 0.628 5.106 4.480 -0.002 0.000 0.306 34 M C 0.271 176.649 176.300 0.131 0.000 1.054 34 M CA 0.506 55.828 55.300 0.037 0.000 0.922 34 M CB 1.479 34.113 32.600 0.057 0.000 1.632 34 M HN 1.254 nan 8.290 nan 0.000 0.436 35 G N 2.182 110.807 108.800 -0.292 0.000 2.523 35 G HA2 0.618 4.576 3.960 -0.002 0.000 0.291 35 G HA3 0.618 4.576 3.960 -0.002 0.000 0.291 35 G C -2.765 171.966 174.900 -0.282 0.000 1.450 35 G CA -0.674 44.390 45.100 -0.061 0.000 0.790 35 G HN 0.638 nan 8.290 nan 0.000 0.496 36 W N -0.185 121.149 121.300 0.056 0.000 2.656 36 W HA 0.732 5.390 4.660 -0.003 0.000 0.327 36 W C -0.637 175.884 176.519 0.003 0.000 1.041 36 W CA -0.630 56.722 57.345 0.013 0.000 1.229 36 W CB 2.228 31.704 29.460 0.028 0.000 1.397 36 W HN 0.372 nan 8.180 nan 0.000 0.479 37 I N 3.157 123.891 120.570 0.274 0.000 2.730 37 I HA 0.570 4.738 4.170 -0.002 0.000 0.298 37 I C -0.321 175.967 176.117 0.284 0.000 1.089 37 I CA -1.299 60.132 61.300 0.219 0.000 1.041 37 I CB 2.057 40.092 38.000 0.059 0.000 1.235 37 I HN 0.401 nan 8.210 nan 0.000 0.423 38 R N 3.523 124.103 120.500 0.133 0.000 2.807 38 R HA 0.796 5.134 4.340 -0.002 0.000 0.276 38 R C -1.301 175.004 176.300 0.009 0.000 0.979 38 R CA -0.887 55.144 56.100 -0.115 0.000 0.928 38 R CB 2.124 32.070 30.300 -0.589 0.000 1.191 38 R HN 0.689 nan 8.270 nan 0.000 0.471 39 Q N 2.530 122.314 119.800 -0.026 0.000 2.337 39 Q HA 0.401 4.739 4.340 -0.002 0.000 0.260 39 Q C -2.613 173.369 176.000 -0.030 0.000 0.982 39 Q CA -2.193 53.634 55.803 0.041 0.000 0.734 39 Q CB 2.612 31.456 28.738 0.177 0.000 1.272 39 Q HN 0.472 nan 8.270 nan 0.000 0.461 40 P HA -0.000 nan 4.420 nan 0.000 0.271 40 P C -0.605 176.702 177.300 0.011 0.000 1.218 40 P CA -0.154 62.937 63.100 -0.015 0.000 0.780 40 P CB 1.068 32.767 31.700 -0.000 0.000 0.901 41 S N 2.113 117.822 115.700 0.016 0.000 2.596 41 S HA 0.230 4.699 4.470 -0.002 0.000 0.298 41 S C 1.470 176.089 174.600 0.032 0.000 1.255 41 S CA 1.018 59.234 58.200 0.027 0.000 1.083 41 S CB -1.644 61.577 63.200 0.035 0.000 0.837 41 S HN 0.895 nan 8.310 nan 0.000 0.499 42 G N 3.938 112.756 108.800 0.030 0.000 2.168 42 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.257 42 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.257 42 G C 0.042 174.956 174.900 0.023 0.000 0.997 42 G CA 0.963 46.079 45.100 0.026 0.000 0.708 42 G HN 0.734 nan 8.290 nan 0.000 0.520 43 K N -0.811 119.604 120.400 0.025 0.000 2.279 43 K HA 0.673 4.992 4.320 -0.002 0.000 0.238 43 K C 1.019 177.634 176.600 0.026 0.000 1.084 43 K CA -0.507 55.795 56.287 0.025 0.000 0.885 43 K CB 0.942 33.458 32.500 0.027 0.000 1.319 43 K HN 0.265 nan 8.250 nan 0.000 0.494 44 G N 0.384 109.203 108.800 0.032 0.000 2.599 44 G HA2 0.332 4.290 3.960 -0.002 0.000 0.264 44 G HA3 0.332 4.290 3.960 -0.002 0.000 0.264 44 G C -0.485 174.447 174.900 0.054 0.000 1.200 44 G CA -0.626 44.498 45.100 0.039 0.000 0.896 44 G HN 0.297 nan 8.290 nan 0.000 0.536 45 L N -0.043 121.220 121.223 0.066 0.000 2.371 45 L HA 0.383 4.721 4.340 -0.002 0.000 0.272 45 L C 0.467 177.424 176.870 0.145 0.000 1.124 45 L CA -0.129 54.775 54.840 0.106 0.000 0.816 45 L CB 1.308 43.431 42.059 0.106 0.000 1.129 45 L HN 0.537 nan 8.230 nan 0.000 0.448 46 E N 2.533 122.830 120.200 0.162 0.000 2.220 46 E HA 0.116 4.465 4.350 -0.002 0.000 0.256 46 E C -1.444 175.313 176.600 0.262 0.000 0.881 46 E CA -0.809 55.707 56.400 0.193 0.000 0.766 46 E CB 1.118 30.891 29.700 0.121 0.000 1.187 46 E HN 0.474 nan 8.360 nan 0.000 0.419 47 W N 6.529 127.932 121.300 0.171 0.000 2.210 47 W HA 0.143 4.801 4.660 -0.002 0.000 0.330 47 W C -0.523 176.129 176.519 0.221 0.000 1.334 47 W CA 0.090 57.566 57.345 0.218 0.000 1.227 47 W CB 0.519 30.142 29.460 0.272 0.000 1.178 47 W HN 0.660 nan 8.180 nan 0.000 0.560 48 L N 4.356 125.254 121.223 -0.542 0.000 2.453 48 L HA 0.569 4.907 4.340 -0.002 0.000 0.190 48 L C 0.868 177.165 176.870 -0.954 0.000 1.093 48 L CA 0.351 54.886 54.840 -0.509 0.000 0.834 48 L CB -0.676 41.335 42.059 -0.080 0.000 1.090 48 L HN 0.538 nan 8.230 nan 0.000 0.489 49 A N -1.023 121.313 122.820 -0.808 0.000 2.601 49 A HA 0.616 4.934 4.320 -0.002 0.000 0.291 49 A C -1.725 175.911 177.584 0.085 0.000 1.075 49 A CA -0.547 51.182 52.037 -0.512 0.000 0.671 49 A CB 1.043 19.866 19.000 -0.295 0.000 1.277 49 A HN 0.347 nan 8.150 nan 0.000 0.417 50 H N -0.303 118.862 119.070 0.159 0.000 3.012 50 H HA 0.743 5.297 4.556 -0.003 0.000 0.367 50 H C -1.887 173.469 175.328 0.048 0.000 1.211 50 H CA -0.708 55.406 56.048 0.110 0.000 1.139 50 H CB 1.558 31.353 29.762 0.054 0.000 1.838 50 H HN 0.774 nan 8.280 nan 0.000 0.550 51 I N 2.158 122.781 120.570 0.088 0.000 2.433 51 I HA 0.288 4.457 4.170 -0.002 0.000 0.292 51 I C -1.048 175.102 176.117 0.054 0.000 1.001 51 I CA -0.722 60.643 61.300 0.109 0.000 1.119 51 I CB 1.353 39.433 38.000 0.133 0.000 1.289 51 I HN 0.530 nan 8.210 nan 0.000 0.438 52 W N 5.636 127.059 121.300 0.204 0.000 2.260 52 W HA 0.264 4.923 4.660 -0.002 0.000 0.366 52 W C 0.751 177.378 176.519 0.180 0.000 1.315 52 W CA -0.177 57.304 57.345 0.228 0.000 1.458 52 W CB 0.193 29.745 29.460 0.153 0.000 1.255 52 W HN 0.668 nan 8.180 nan 0.000 0.671 53 W N 1.353 122.874 121.300 0.369 0.000 2.421 53 W HA -0.190 4.468 4.660 -0.003 0.000 0.270 53 W C 1.286 177.924 176.519 0.199 0.000 1.233 53 W CA 1.477 58.961 57.345 0.232 0.000 1.226 53 W CB -0.550 29.029 29.460 0.198 0.000 1.121 53 W HN 0.250 nan 8.180 nan 0.000 0.579 54 N N 0.197 118.392 118.700 -0.841 0.000 2.270 54 N HA -0.045 4.693 4.740 -0.002 0.000 0.198 54 N C 0.234 175.583 175.510 -0.270 0.000 1.117 54 N CA 0.921 53.534 53.050 -0.728 0.000 0.845 54 N CB -0.695 37.129 38.487 -1.105 0.000 0.980 54 N HN 0.249 nan 8.380 nan 0.000 0.486 55 D N -0.611 119.736 120.400 -0.088 0.000 3.006 55 D HA -0.138 4.501 4.640 -0.002 0.000 0.205 55 D C -1.248 175.070 176.300 0.030 0.000 1.075 55 D CA 0.750 54.758 54.000 0.014 0.000 1.000 55 D CB -1.196 39.608 40.800 0.006 0.000 1.097 55 D HN 0.359 nan 8.370 nan 0.000 0.426 56 D N 1.392 121.815 120.400 0.038 0.000 2.401 56 D HA 0.156 4.794 4.640 -0.002 0.000 0.254 56 D C 0.539 176.977 176.300 0.231 0.000 1.192 56 D CA 0.690 54.740 54.000 0.084 0.000 0.885 56 D CB 0.563 41.425 40.800 0.104 0.000 1.147 56 D HN 0.167 nan 8.370 nan 0.000 0.478 57 K N 2.189 122.583 120.400 -0.010 0.000 2.221 57 K HA 0.444 4.762 4.320 -0.002 0.000 0.258 57 K C -0.973 175.427 176.600 -0.333 0.000 0.944 57 K CA -0.771 55.463 56.287 -0.090 0.000 0.823 57 K CB 1.590 34.033 32.500 -0.095 0.000 1.113 57 K HN 0.302 nan 8.250 nan 0.000 0.431 58 Y N 1.272 121.343 120.300 -0.383 0.000 2.391 58 Y HA 0.381 4.930 4.550 -0.003 0.000 0.341 58 Y C -0.907 174.796 175.900 -0.328 0.000 0.965 58 Y CA -0.745 57.237 58.100 -0.197 0.000 1.067 58 Y CB 1.383 39.743 38.460 -0.167 0.000 1.199 58 Y HN 0.437 nan 8.280 nan 0.000 0.450 59 Y N 0.898 121.342 120.300 0.240 0.000 2.499 59 Y HA 0.286 4.834 4.550 -0.003 0.000 0.347 59 Y C 0.046 175.945 175.900 -0.001 0.000 0.987 59 Y CA -1.493 56.578 58.100 -0.048 0.000 1.044 59 Y CB 1.462 39.903 38.460 -0.032 0.000 1.245 59 Y HN 0.530 nan 8.280 nan 0.000 0.461 60 N N 3.952 122.554 118.700 -0.164 0.000 2.438 60 N HA 0.072 4.811 4.740 -0.002 0.000 0.267 60 N C -2.020 173.584 175.510 0.157 0.000 1.222 60 N CA -1.433 51.674 53.050 0.094 0.000 0.930 60 N CB 1.215 39.681 38.487 -0.035 0.000 1.083 60 N HN 0.348 nan 8.380 nan 0.000 0.476 61 P HA -0.123 nan 4.420 nan 0.000 0.217 61 P C 0.630 177.984 177.300 0.091 0.000 1.148 61 P CA 1.290 64.475 63.100 0.141 0.000 0.828 61 P CB 0.167 31.958 31.700 0.152 0.000 0.783 62 A N -1.896 120.983 122.820 0.098 0.000 2.172 62 A HA -0.034 4.284 4.320 -0.002 0.000 0.216 62 A C 1.799 179.409 177.584 0.044 0.000 1.154 62 A CA 1.251 53.330 52.037 0.070 0.000 0.701 62 A CB -1.033 18.016 19.000 0.083 0.000 0.789 62 A HN 0.211 nan 8.150 nan 0.000 0.465 63 L N -2.421 118.823 121.223 0.034 0.000 3.076 63 L HA 0.142 4.480 4.340 -0.002 0.000 0.271 63 L C 1.900 178.750 176.870 -0.033 0.000 1.152 63 L CA 0.171 55.014 54.840 0.006 0.000 0.996 63 L CB -0.064 42.002 42.059 0.012 0.000 1.453 63 L HN 0.222 nan 8.230 nan 0.000 0.571 64 K N 1.086 121.467 120.400 -0.031 0.000 2.090 64 K HA -0.279 4.040 4.320 -0.002 0.000 0.218 64 K C 1.697 178.148 176.600 -0.248 0.000 1.055 64 K CA 2.375 58.584 56.287 -0.130 0.000 0.941 64 K CB -0.193 32.269 32.500 -0.064 0.000 0.722 64 K HN 0.231 nan 8.250 nan 0.000 0.458 65 S N 0.091 115.699 115.700 -0.152 0.000 2.555 65 S HA 0.008 4.476 4.470 -0.002 0.000 0.230 65 S C 1.500 176.019 174.600 -0.135 0.000 0.978 65 S CA 0.685 58.796 58.200 -0.149 0.000 0.934 65 S CB -0.044 63.102 63.200 -0.090 0.000 0.766 65 S HN 0.354 nan 8.310 nan 0.000 0.533 66 R N -0.068 120.360 120.500 -0.120 0.000 2.282 66 R HA 0.302 4.641 4.340 -0.002 0.000 0.195 66 R C -0.051 176.180 176.300 -0.115 0.000 0.909 66 R CA 0.166 56.208 56.100 -0.097 0.000 1.039 66 R CB 0.181 30.444 30.300 -0.061 0.000 1.015 66 R HN 0.275 nan 8.270 nan 0.000 0.513 67 L N 0.874 122.003 121.223 -0.156 0.000 2.343 67 L HA 0.398 4.736 4.340 -0.002 0.000 0.275 67 L C -0.331 176.449 176.870 -0.150 0.000 1.056 67 L CA -0.322 54.451 54.840 -0.112 0.000 0.804 67 L CB 1.986 44.050 42.059 0.008 0.000 1.203 67 L HN -0.097 nan 8.230 nan 0.000 0.440 68 T N 1.528 116.098 114.554 0.026 0.000 3.186 68 T HA 0.323 4.672 4.350 -0.002 0.000 0.320 68 T C -0.396 174.426 174.700 0.203 0.000 0.955 68 T CA -0.555 61.618 62.100 0.122 0.000 1.030 68 T CB 1.368 70.244 68.868 0.013 0.000 1.013 68 T HN 0.353 nan 8.240 nan 0.000 0.454 69 V N 1.544 121.667 119.914 0.349 0.000 2.686 69 V HA 0.977 5.095 4.120 -0.002 0.000 0.295 69 V C 0.203 176.440 176.094 0.237 0.000 1.057 69 V CA -0.587 61.854 62.300 0.234 0.000 1.012 69 V CB 1.185 33.102 31.823 0.156 0.000 1.006 69 V HN 1.000 nan 8.190 nan 0.000 0.477 70 S N 2.291 118.161 115.700 0.283 0.000 2.656 70 S HA 0.816 5.284 4.470 -0.002 0.000 0.273 70 S C -1.009 173.804 174.600 0.356 0.000 1.168 70 S CA -0.944 57.427 58.200 0.285 0.000 0.817 70 S CB 2.152 65.507 63.200 0.258 0.000 1.146 70 S HN 1.246 nan 8.310 nan 0.000 0.475 71 K N -0.417 120.175 120.400 0.320 0.000 2.480 71 K HA 0.717 5.036 4.320 -0.002 0.000 0.258 71 K C -2.060 174.725 176.600 0.308 0.000 0.990 71 K CA -0.787 55.664 56.287 0.273 0.000 0.857 71 K CB 1.947 34.572 32.500 0.208 0.000 1.384 71 K HN 0.454 nan 8.250 nan 0.000 0.446 72 D N 0.815 121.359 120.400 0.239 0.000 2.375 72 D HA 0.213 4.852 4.640 -0.002 0.000 0.259 72 D C -0.101 176.250 176.300 0.086 0.000 1.235 72 D CA -0.303 53.815 54.000 0.198 0.000 0.924 72 D CB 1.644 42.617 40.800 0.289 0.000 1.143 72 D HN 0.568 nan 8.370 nan 0.000 0.529 73 S N 0.436 116.201 115.700 0.108 0.000 2.399 73 S HA -0.162 4.306 4.470 -0.002 0.000 0.231 73 S C 2.030 176.650 174.600 0.033 0.000 1.022 73 S CA 1.491 59.752 58.200 0.101 0.000 0.983 73 S CB 0.134 63.419 63.200 0.141 0.000 0.803 73 S HN 0.635 nan 8.310 nan 0.000 0.480 74 S N 1.363 117.081 115.700 0.030 0.000 2.402 74 S HA -0.061 4.408 4.470 -0.002 0.000 0.229 74 S C 0.951 175.526 174.600 -0.042 0.000 1.021 74 S CA 1.144 59.346 58.200 0.004 0.000 0.974 74 S CB -0.324 62.888 63.200 0.020 0.000 0.800 74 S HN 0.330 nan 8.310 nan 0.000 0.484 75 D N 1.421 121.788 120.400 -0.056 0.000 2.349 75 D HA 0.250 4.888 4.640 -0.002 0.000 0.214 75 D C -0.239 175.896 176.300 -0.274 0.000 1.063 75 D CA 0.002 53.937 54.000 -0.107 0.000 0.847 75 D CB -0.247 40.536 40.800 -0.028 0.000 0.933 75 D HN 0.191 nan 8.370 nan 0.000 0.513 76 N N 1.481 119.959 118.700 -0.370 0.000 2.725 76 N HA -0.208 4.530 4.740 -0.002 0.000 0.251 76 N C -0.768 173.923 175.510 -1.365 0.000 1.031 76 N CA 0.743 53.249 53.050 -0.906 0.000 0.720 76 N CB -0.984 36.964 38.487 -0.899 0.000 0.930 76 N HN 0.473 nan 8.380 nan 0.000 0.543 77 Q N -0.661 118.718 119.800 -0.701 0.000 2.372 77 Q HA 0.697 5.036 4.340 -0.002 0.000 0.273 77 Q C -0.661 175.066 176.000 -0.455 0.000 1.078 77 Q CA -0.766 54.670 55.803 -0.611 0.000 0.806 77 Q CB 2.782 31.188 28.738 -0.553 0.000 1.332 77 Q HN 0.021 nan 8.270 nan 0.000 0.435 78 V N 2.160 121.840 119.914 -0.389 0.000 2.769 78 V HA 0.617 4.736 4.120 -0.002 0.000 0.312 78 V C -1.198 174.708 176.094 -0.314 0.000 1.061 78 V CA -0.628 61.555 62.300 -0.196 0.000 0.931 78 V CB 1.451 33.346 31.823 0.120 0.000 1.010 78 V HN 0.571 nan 8.190 nan 0.000 0.433 79 F N 3.639 123.827 119.950 0.396 0.000 2.551 79 F HA 0.765 5.290 4.527 -0.004 0.000 0.316 79 F C -0.512 175.347 175.800 0.100 0.000 1.089 79 F CA -0.825 57.325 58.000 0.250 0.000 0.915 79 F CB 1.880 40.941 39.000 0.102 0.000 1.186 79 F HN 0.270 nan 8.300 nan 0.000 0.456 80 L N 3.710 124.839 121.223 -0.158 0.000 2.381 80 L HA 0.606 4.944 4.340 -0.002 0.000 0.274 80 L C -1.161 175.515 176.870 -0.324 0.000 0.988 80 L CA -0.511 54.039 54.840 -0.482 0.000 0.824 80 L CB 1.271 42.495 42.059 -1.392 0.000 1.263 80 L HN 0.411 nan 8.230 nan 0.000 0.410 81 K N 3.732 124.021 120.400 -0.184 0.000 2.156 81 K HA 0.883 5.202 4.320 -0.002 0.000 0.250 81 K C -1.489 175.016 176.600 -0.159 0.000 0.955 81 K CA -0.760 55.433 56.287 -0.157 0.000 0.855 81 K CB 2.531 34.974 32.500 -0.094 0.000 1.101 81 K HN 0.468 nan 8.250 nan 0.000 0.434 82 V N 0.803 120.702 119.914 -0.025 0.000 3.022 82 V HA 0.151 4.269 4.120 -0.002 0.000 0.272 82 V C -0.717 175.378 176.094 0.002 0.000 1.584 82 V CA -1.087 61.205 62.300 -0.014 0.000 0.974 82 V CB 2.115 33.923 31.823 -0.026 0.000 1.219 82 V HN 0.629 nan 8.190 nan 0.000 0.450 83 V N 0.762 120.685 119.914 0.014 0.000 3.234 83 V HA 0.640 4.758 4.120 -0.002 0.000 0.317 83 V C 1.182 177.296 176.094 0.034 0.000 1.147 83 V CA 0.275 62.587 62.300 0.021 0.000 1.037 83 V CB 1.365 33.199 31.823 0.019 0.000 1.148 83 V HN 0.820 nan 8.190 nan 0.000 0.455 84 T N 1.073 115.648 114.554 0.035 0.000 2.759 84 T HA -0.120 4.229 4.350 -0.002 0.000 0.269 84 T C 1.886 176.616 174.700 0.049 0.000 1.042 84 T CA 2.181 64.307 62.100 0.044 0.000 1.140 84 T CB -0.522 68.371 68.868 0.040 0.000 0.864 84 T HN 1.134 nan 8.240 nan 0.000 0.455 85 A N 1.708 124.554 122.820 0.043 0.000 2.125 85 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 85 A C 1.840 179.457 177.584 0.056 0.000 1.156 85 A CA 1.217 53.281 52.037 0.044 0.000 0.671 85 A CB -0.394 18.628 19.000 0.038 0.000 0.794 85 A HN 0.348 nan 8.150 nan 0.000 0.459 86 D N -0.101 120.343 120.400 0.073 0.000 2.363 86 D HA -0.002 4.636 4.640 -0.002 0.000 0.220 86 D C 0.119 176.518 176.300 0.164 0.000 0.994 86 D CA 0.528 54.604 54.000 0.126 0.000 0.890 86 D CB -0.287 40.584 40.800 0.118 0.000 0.906 86 D HN 0.222 nan 8.370 nan 0.000 0.530 87 T N 1.494 116.109 114.554 0.103 0.000 2.829 87 T HA 0.399 4.748 4.350 -0.002 0.000 0.293 87 T C 0.230 174.960 174.700 0.050 0.000 0.970 87 T CA 0.092 62.247 62.100 0.092 0.000 1.168 87 T CB 0.682 69.590 68.868 0.066 0.000 0.911 87 T HN 0.149 nan 8.240 nan 0.000 0.535 88 A N 3.333 126.179 122.820 0.044 0.000 2.544 88 A HA 0.614 4.932 4.320 -0.002 0.000 0.291 88 A C -0.313 177.211 177.584 -0.101 0.000 1.055 88 A CA -1.032 50.942 52.037 -0.105 0.000 0.651 88 A CB 0.804 19.603 19.000 -0.335 0.000 1.296 88 A HN 0.532 nan 8.150 nan 0.000 0.431 89 T N 1.537 115.988 114.554 -0.172 0.000 2.780 89 T HA 0.539 4.887 4.350 -0.002 0.000 0.294 89 T C -1.110 173.354 174.700 -0.393 0.000 0.949 89 T CA 0.708 62.675 62.100 -0.221 0.000 1.074 89 T CB -0.198 68.513 68.868 -0.262 0.000 0.910 89 T HN 0.322 nan 8.240 nan 0.000 0.501 90 Y N 2.304 122.466 120.300 -0.231 0.000 2.330 90 Y HA 0.476 5.025 4.550 -0.002 0.000 0.336 90 Y C -0.303 175.522 175.900 -0.126 0.000 1.036 90 Y CA -0.923 57.141 58.100 -0.061 0.000 1.125 90 Y CB 0.883 39.380 38.460 0.062 0.000 1.194 90 Y HN 0.576 nan 8.280 nan 0.000 0.469 91 Y N 1.695 122.209 120.300 0.357 0.000 2.429 91 Y HA 0.551 5.099 4.550 -0.002 0.000 0.342 91 Y C 0.163 176.069 175.900 0.010 0.000 1.004 91 Y CA -1.418 56.808 58.100 0.210 0.000 1.075 91 Y CB 1.261 39.863 38.460 0.237 0.000 1.214 91 Y HN 0.700 nan 8.280 nan 0.000 0.455 92 c N 0.677 119.179 118.600 -0.163 0.000 2.365 92 c HA 1.018 5.586 4.570 -0.002 0.000 0.349 92 c C -0.075 173.726 174.090 -0.482 0.000 1.191 92 c CA -0.736 55.188 56.329 -0.675 0.000 2.114 92 c CB 0.308 42.142 42.510 -1.125 0.000 2.367 92 c HN 1.035 nan 8.230 nan 0.000 0.530 93 A N 2.475 124.929 122.820 -0.610 0.000 2.520 93 A HA 0.778 5.096 4.320 -0.002 0.000 0.298 93 A C -0.580 176.723 177.584 -0.469 0.000 1.051 93 A CA -0.651 51.006 52.037 -0.633 0.000 0.690 93 A CB 1.042 19.278 19.000 -1.275 0.000 1.281 93 A HN 1.071 nan 8.150 nan 0.000 0.402 94 R N 1.190 121.425 120.500 -0.440 0.000 2.490 94 R HA 0.538 4.876 4.340 -0.002 0.000 0.280 94 R C -1.241 174.718 176.300 -0.567 0.000 1.077 94 R CA -0.080 55.671 56.100 -0.581 0.000 1.065 94 R CB 0.258 30.031 30.300 -0.880 0.000 1.003 94 R HN 0.602 nan 8.270 nan 0.000 0.470 95 I N 7.091 127.271 120.570 -0.649 0.000 2.437 95 I HA 0.280 4.449 4.170 -0.002 0.000 0.279 95 I C -2.173 173.544 176.117 -0.667 0.000 1.028 95 I CA -2.061 58.785 61.300 -0.757 0.000 1.142 95 I CB 2.091 39.539 38.000 -0.920 0.000 1.266 95 I HN 0.455 nan 8.210 nan 0.000 0.461 96 P HA 0.352 nan 4.420 nan 0.000 0.247 96 P C 0.554 177.654 177.300 -0.335 0.000 1.683 96 P CA 0.114 62.956 63.100 -0.429 0.000 1.143 96 P CB 1.424 32.905 31.700 -0.365 0.000 1.577 97 G N 4.203 112.950 108.800 -0.088 0.000 4.045 97 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.261 97 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.261 97 G C 0.113 175.037 174.900 0.040 0.000 1.772 97 G CA 0.396 45.544 45.100 0.079 0.000 1.264 97 G HN 0.421 nan 8.290 nan 0.000 0.609 98 F N -0.840 119.043 119.950 -0.112 0.000 2.637 98 F HA 0.631 5.157 4.527 -0.002 0.000 0.342 98 F C 0.658 176.316 175.800 -0.237 0.000 0.822 98 F CA 0.772 58.694 58.000 -0.130 0.000 1.046 98 F CB 0.199 39.134 39.000 -0.110 0.000 0.921 98 F HN 1.568 nan 8.300 nan 0.000 0.649 99 G N 0.328 108.731 108.800 -0.661 0.000 2.547 99 G HA2 0.442 4.400 3.960 -0.002 0.000 0.291 99 G HA3 0.442 4.400 3.960 -0.002 0.000 0.291 99 G C -1.339 172.980 174.900 -0.968 0.000 1.471 99 G CA -0.711 43.992 45.100 -0.661 0.000 0.798 99 G HN 0.218 nan 8.290 nan 0.000 0.504 100 F N 1.276 120.921 119.950 -0.508 0.000 1.956 100 F HA -0.102 4.424 4.527 -0.003 0.000 0.458 100 F C 1.227 176.873 175.800 -0.256 0.000 0.859 100 F CA 0.654 58.410 58.000 -0.408 0.000 0.975 100 F CB -0.567 38.269 39.000 -0.274 0.000 0.757 100 F HN 0.652 nan 8.300 nan 0.000 0.495 101 D N 2.331 122.612 120.400 -0.199 0.000 3.032 101 D HA 0.047 4.686 4.640 -0.002 0.000 0.280 101 D C -0.199 175.999 176.300 -0.172 0.000 1.381 101 D CA 0.490 54.372 54.000 -0.196 0.000 1.068 101 D CB -0.444 40.150 40.800 -0.342 0.000 1.148 101 D HN 0.436 nan 8.370 nan 0.000 0.401 102 Y N -0.637 119.672 120.300 0.015 0.000 2.331 102 Y HA 0.428 4.977 4.550 -0.002 0.000 0.338 102 Y C -0.532 175.273 175.900 -0.159 0.000 0.992 102 Y CA -1.338 56.815 58.100 0.089 0.000 1.121 102 Y CB 0.781 39.257 38.460 0.027 0.000 1.184 102 Y HN 0.036 nan 8.280 nan 0.000 0.469 103 W N 0.737 122.037 121.300 -0.000 0.000 3.422 103 W HA -0.014 4.644 4.660 -0.003 0.000 0.444 103 W C 0.439 177.012 176.519 0.090 0.000 1.806 103 W CA -0.100 57.250 57.345 0.009 0.000 0.533 103 W CB -1.464 27.930 29.460 -0.110 0.000 2.872 103 W HN 0.823 nan 8.180 nan 0.000 0.563 104 G N 1.320 110.284 108.800 0.273 0.000 2.588 104 G HA2 0.440 4.398 3.960 -0.002 0.000 0.281 104 G HA3 0.440 4.398 3.960 -0.002 0.000 0.281 104 G C 0.797 175.901 174.900 0.340 0.000 1.236 104 G CA -0.134 45.112 45.100 0.244 0.000 0.969 104 G HN 0.634 nan 8.290 nan 0.000 0.504 105 Q N -0.981 118.963 119.800 0.241 0.000 2.224 105 Q HA 0.290 4.629 4.340 -0.002 0.000 0.203 105 Q C 1.103 177.248 176.000 0.242 0.000 0.970 105 Q CA 0.606 56.542 55.803 0.221 0.000 0.865 105 Q CB -0.206 28.606 28.738 0.125 0.000 0.922 105 Q HN 1.432 nan 8.270 nan 0.000 0.445 106 G N -0.014 108.885 108.800 0.164 0.000 2.719 106 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.686 106 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.686 106 G C -0.921 173.933 174.900 -0.078 0.000 1.201 106 G CA -0.259 44.731 45.100 -0.183 0.000 0.768 106 G HN 0.211 nan 8.290 nan 0.000 0.629 107 T N 1.083 115.601 114.554 -0.060 0.000 2.809 107 T HA 0.686 5.034 4.350 -0.002 0.000 0.284 107 T C 0.499 175.204 174.700 0.008 0.000 0.992 107 T CA 0.337 62.437 62.100 -0.001 0.000 0.957 107 T CB 0.835 69.732 68.868 0.049 0.000 0.942 107 T HN 0.897 nan 8.240 nan 0.000 0.439 108 T N 5.605 120.145 114.554 -0.023 0.000 2.780 108 T HA 0.504 4.852 4.350 -0.002 0.000 0.294 108 T C -0.419 174.287 174.700 0.011 0.000 0.949 108 T CA -0.375 61.716 62.100 -0.014 0.000 1.074 108 T CB 0.567 69.400 68.868 -0.058 0.000 0.910 108 T HN 0.504 nan 8.240 nan 0.000 0.501 109 L N 3.745 125.016 121.223 0.079 0.000 2.362 109 L HA 0.615 4.954 4.340 -0.002 0.000 0.275 109 L C -0.434 176.460 176.870 0.040 0.000 0.998 109 L CA -0.082 54.791 54.840 0.055 0.000 0.820 109 L CB 1.989 44.098 42.059 0.082 0.000 1.270 109 L HN 0.563 nan 8.230 nan 0.000 0.415 110 T N 4.215 118.762 114.554 -0.012 0.000 2.792 110 T HA 0.487 4.836 4.350 -0.002 0.000 0.280 110 T C -0.653 174.061 174.700 0.023 0.000 0.990 110 T CA -0.411 61.683 62.100 -0.011 0.000 0.960 110 T CB 1.510 70.312 68.868 -0.111 0.000 0.939 110 T HN 0.326 nan 8.240 nan 0.000 0.439 111 V N 3.513 123.459 119.914 0.053 0.000 2.320 111 V HA 0.633 4.752 4.120 -0.002 0.000 0.265 111 V C 0.252 176.399 176.094 0.089 0.000 1.048 111 V CA -0.236 62.098 62.300 0.057 0.000 0.865 111 V CB 0.589 32.441 31.823 0.048 0.000 1.043 111 V HN 0.933 nan 8.190 nan 0.000 0.474 112 S N 2.885 118.651 115.700 0.109 0.000 2.556 112 S HA 0.414 4.882 4.470 -0.002 0.000 0.271 112 S C 0.679 175.345 174.600 0.110 0.000 1.135 112 S CA 0.086 58.377 58.200 0.152 0.000 0.858 112 S CB 2.234 65.636 63.200 0.337 0.000 1.114 112 S HN 0.841 nan 8.310 nan 0.000 0.468 113 S N 1.860 117.601 115.700 0.068 0.000 2.605 113 S HA 0.512 4.980 4.470 -0.002 0.000 0.217 113 S C 0.613 175.228 174.600 0.024 0.000 0.958 113 S CA 0.063 58.285 58.200 0.036 0.000 0.919 113 S CB -0.157 63.048 63.200 0.009 0.000 0.780 113 S HN 1.018 nan 8.310 nan 0.000 0.507 114 A N 1.573 124.419 122.820 0.043 0.000 2.293 114 A HA 0.649 4.968 4.320 -0.002 0.000 0.302 114 A C 0.451 178.077 177.584 0.071 0.000 1.119 114 A CA -0.562 51.453 52.037 -0.036 0.000 0.823 114 A CB 0.164 18.977 19.000 -0.312 0.000 1.097 114 A HN 0.332 nan 8.150 nan 0.000 0.491 115 T N 1.896 116.470 114.554 0.033 0.000 2.940 115 T HA 0.244 4.593 4.350 -0.002 0.000 0.309 115 T C 0.572 175.409 174.700 0.228 0.000 1.056 115 T CA 0.501 62.666 62.100 0.107 0.000 1.137 115 T CB 0.101 69.019 68.868 0.083 0.000 0.976 115 T HN 0.623 nan 8.240 nan 0.000 0.547 116 T N 3.840 118.546 114.554 0.254 0.000 2.851 116 T HA 0.352 4.701 4.350 -0.002 0.000 0.298 116 T C 0.266 175.166 174.700 0.334 0.000 0.977 116 T CA -0.198 62.108 62.100 0.344 0.000 1.126 116 T CB 0.356 69.364 68.868 0.233 0.000 0.916 116 T HN 0.591 nan 8.240 nan 0.000 0.529 117 T N 2.891 117.709 114.554 0.441 0.000 2.840 117 T HA 0.613 4.962 4.350 -0.002 0.000 0.287 117 T C 0.201 175.047 174.700 0.243 0.000 0.991 117 T CA -0.706 61.596 62.100 0.337 0.000 0.964 117 T CB 1.389 70.515 68.868 0.429 0.000 0.954 117 T HN 0.741 nan 8.240 nan 0.000 0.438 118 A N 5.213 128.122 122.820 0.148 0.000 2.425 118 A HA 0.623 4.942 4.320 -0.002 0.000 0.242 118 A C -2.113 175.421 177.584 -0.083 0.000 1.077 118 A CA -1.148 50.906 52.037 0.028 0.000 0.781 118 A CB -0.291 18.752 19.000 0.072 0.000 1.020 118 A HN 0.544 nan 8.150 nan 0.000 0.494 119 P HA 0.270 nan 4.420 nan 0.000 0.277 119 P C -0.663 176.541 177.300 -0.160 0.000 1.240 119 P CA -0.277 62.749 63.100 -0.123 0.000 0.798 119 P CB 1.091 32.673 31.700 -0.196 0.000 0.979 120 S N 0.429 116.002 115.700 -0.211 0.000 2.508 120 S HA 0.429 4.898 4.470 -0.002 0.000 0.284 120 S C -0.075 174.154 174.600 -0.618 0.000 1.192 120 S CA -0.589 57.372 58.200 -0.399 0.000 1.070 120 S CB 0.779 63.733 63.200 -0.409 0.000 1.004 120 S HN 0.217 nan 8.310 nan 0.000 0.493 121 V N 4.059 123.588 119.914 -0.640 0.000 2.487 121 V HA 0.465 4.584 4.120 -0.002 0.000 0.298 121 V C -1.485 174.312 176.094 -0.495 0.000 1.028 121 V CA -0.693 61.308 62.300 -0.500 0.000 0.860 121 V CB 0.815 32.472 31.823 -0.277 0.000 0.991 121 V HN 0.800 nan 8.190 nan 0.000 0.427 122 Y N 5.124 125.417 120.300 -0.012 0.000 2.446 122 Y HA 0.565 5.114 4.550 -0.002 0.000 0.345 122 Y C -2.242 173.668 175.900 0.017 0.000 0.984 122 Y CA -3.531 54.571 58.100 0.003 0.000 1.058 122 Y CB 1.512 39.977 38.460 0.008 0.000 1.220 122 Y HN 0.416 nan 8.280 nan 0.000 0.455 123 P HA -0.042 nan 4.420 nan 0.000 0.262 123 P C -0.724 176.656 177.300 0.133 0.000 1.182 123 P CA 0.018 63.201 63.100 0.139 0.000 0.761 123 P CB 0.519 32.297 31.700 0.130 0.000 0.795 124 L N 4.764 126.052 121.223 0.109 0.000 2.454 124 L HA 0.133 4.471 4.340 -0.002 0.000 0.284 124 L C 0.466 177.348 176.870 0.019 0.000 1.139 124 L CA -0.037 54.840 54.840 0.062 0.000 0.911 124 L CB -0.811 41.279 42.059 0.051 0.000 1.262 124 L HN 0.110 nan 8.230 nan 0.000 0.453 125 V N 5.708 125.644 119.914 0.037 0.000 2.513 125 V HA 0.523 4.642 4.120 -0.002 0.000 0.299 125 V C -1.981 174.144 176.094 0.051 0.000 1.035 125 V CA -1.226 61.103 62.300 0.048 0.000 0.889 125 V CB 2.113 34.022 31.823 0.144 0.000 0.988 125 V HN 0.591 nan 8.190 nan 0.000 0.440 126 P HA 0.442 nan 4.420 nan 0.000 0.238 126 P C -0.280 177.089 177.300 0.116 0.000 1.758 126 P CA 0.008 63.147 63.100 0.066 0.000 1.142 126 P CB 1.115 32.835 31.700 0.034 0.000 1.722 127 G N 1.196 110.053 108.800 0.095 0.000 2.662 127 G HA2 0.608 4.566 3.960 -0.002 0.000 0.302 127 G HA3 0.608 4.566 3.960 -0.002 0.000 0.302 127 G C -1.209 173.733 174.900 0.070 0.000 1.389 127 G CA -0.321 44.820 45.100 0.069 0.000 0.998 127 G HN 0.479 nan 8.290 nan 0.000 0.502 135 S N 1.074 116.782 115.700 0.014 0.000 2.568 135 S HA 0.862 5.331 4.470 -0.002 0.000 0.293 135 S C -1.095 173.509 174.600 0.007 0.000 1.089 135 S CA -0.392 57.813 58.200 0.008 0.000 0.945 135 S CB 1.866 65.058 63.200 -0.013 0.000 1.077 135 S HN 0.821 nan 8.310 nan 0.000 0.485 136 V N 1.672 121.586 119.914 -0.001 0.000 2.656 136 V HA 0.697 4.816 4.120 -0.002 0.000 0.307 136 V C -0.772 175.247 176.094 -0.124 0.000 1.051 136 V CA -0.202 62.086 62.300 -0.019 0.000 0.893 136 V CB 2.232 34.105 31.823 0.085 0.000 0.999 136 V HN 1.135 nan 8.190 nan 0.000 0.426 137 T N 8.106 122.575 114.554 -0.143 0.000 2.767 137 T HA 0.671 5.019 4.350 -0.002 0.000 0.284 137 T C -0.476 174.063 174.700 -0.269 0.000 0.973 137 T CA -0.125 61.856 62.100 -0.198 0.000 0.996 137 T CB 0.693 69.482 68.868 -0.132 0.000 0.927 137 T HN 0.505 nan 8.240 nan 0.000 0.456 138 L N 1.881 122.879 121.223 -0.375 0.000 2.309 138 L HA 0.969 5.307 4.340 -0.002 0.000 0.261 138 L C 0.546 177.247 176.870 -0.281 0.000 1.021 138 L CA -0.972 53.625 54.840 -0.405 0.000 0.823 138 L CB 2.348 44.017 42.059 -0.650 0.000 1.366 138 L HN 0.811 nan 8.230 nan 0.000 0.423 139 G N -0.676 108.097 108.800 -0.044 0.000 2.606 139 G HA2 0.568 4.526 3.960 -0.002 0.000 0.300 139 G HA3 0.568 4.526 3.960 -0.002 0.000 0.300 139 G C -2.252 172.858 174.900 0.349 0.000 1.360 139 G CA -0.356 44.877 45.100 0.222 0.000 0.783 139 G HN 0.578 nan 8.290 nan 0.000 0.484 140 c N -0.254 118.537 118.600 0.319 0.000 2.481 140 c HA 0.752 5.321 4.570 -0.002 0.000 0.324 140 c C -0.501 173.642 174.090 0.089 0.000 1.170 140 c CA -0.531 55.866 56.329 0.113 0.000 1.361 140 c CB 0.377 42.808 42.510 -0.131 0.000 1.977 140 c HN 0.838 nan 8.230 nan 0.000 0.459 141 L N 4.491 125.763 121.223 0.082 0.000 2.342 141 L HA 0.946 5.284 4.340 -0.002 0.000 0.271 141 L C -0.850 176.041 176.870 0.034 0.000 1.008 141 L CA -0.126 54.773 54.840 0.098 0.000 0.818 141 L CB 1.907 44.067 42.059 0.167 0.000 1.296 141 L HN 0.436 nan 8.230 nan 0.000 0.427 142 V N 4.056 124.002 119.914 0.052 0.000 3.333 142 V HA 0.336 4.454 4.120 -0.002 0.000 0.288 142 V C -0.617 175.571 176.094 0.156 0.000 0.895 142 V CA -0.620 61.695 62.300 0.026 0.000 1.226 142 V CB 0.657 32.495 31.823 0.025 0.000 0.873 142 V HN 0.779 nan 8.190 nan 0.000 0.492 143 K N 1.130 121.576 120.400 0.077 0.000 2.259 143 K HA 0.774 5.092 4.320 -0.002 0.000 0.249 143 K C 0.810 177.435 176.600 0.041 0.000 0.942 143 K CA -0.197 56.143 56.287 0.088 0.000 0.816 143 K CB 2.192 34.752 32.500 0.100 0.000 1.155 143 K HN 0.690 nan 8.250 nan 0.000 0.428 144 G N 1.515 110.302 108.800 -0.021 0.000 2.143 144 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.175 144 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.175 144 G C -0.780 174.088 174.900 -0.053 0.000 1.004 144 G CA 0.155 45.123 45.100 -0.220 0.000 0.671 144 G HN 0.577 nan 8.290 nan 0.000 0.512 145 Y N -1.410 118.993 120.300 0.171 0.000 2.549 145 Y HA 0.895 5.444 4.550 -0.002 0.000 0.339 145 Y C -0.742 175.458 175.900 0.500 0.000 1.053 145 Y CA -3.416 54.769 58.100 0.141 0.000 1.105 145 Y CB 1.620 39.929 38.460 -0.252 0.000 1.258 145 Y HN 0.501 nan 8.280 nan 0.000 0.478 146 F N 3.306 123.546 119.950 0.483 0.000 2.660 146 F HA 0.487 5.012 4.527 -0.003 0.000 0.320 146 F C -2.973 173.115 175.800 0.480 0.000 1.099 146 F CA -1.634 56.648 58.000 0.471 0.000 1.061 146 F CB 1.888 41.066 39.000 0.297 0.000 1.300 146 F HN 0.474 nan 8.300 nan 0.000 0.479 147 P HA 0.225 nan 4.420 nan 0.000 0.312 147 P C -0.889 176.409 177.300 -0.004 0.000 1.308 147 P CA -0.163 62.622 63.100 -0.524 0.000 0.743 147 P CB 0.907 32.241 31.700 -0.611 0.000 1.364 148 E N 0.118 120.158 120.200 -0.268 0.000 2.392 148 E HA 0.186 4.535 4.350 -0.002 0.000 0.259 148 E C -1.797 174.728 176.600 -0.124 0.000 1.108 148 E CA -1.161 55.119 56.400 -0.200 0.000 0.916 148 E CB -0.293 29.145 29.700 -0.437 0.000 0.989 148 E HN 0.431 nan 8.360 nan 0.000 0.432 149 P HA 0.290 nan 4.420 nan 0.000 0.292 149 P C -0.993 176.273 177.300 -0.056 0.000 1.304 149 P CA -0.574 62.484 63.100 -0.068 0.000 0.848 149 P CB 1.033 32.689 31.700 -0.073 0.000 1.260 150 V N -0.215 119.613 119.914 -0.143 0.000 2.628 150 V HA 0.416 4.535 4.120 -0.002 0.000 0.306 150 V C -0.086 175.927 176.094 -0.134 0.000 1.045 150 V CA -0.251 61.916 62.300 -0.221 0.000 0.905 150 V CB 1.966 33.459 31.823 -0.550 0.000 0.997 150 V HN 0.563 nan 8.190 nan 0.000 0.436 151 T N 4.128 118.610 114.554 -0.119 0.000 2.771 151 T HA 0.589 4.937 4.350 -0.002 0.000 0.281 151 T C -0.546 174.078 174.700 -0.128 0.000 0.982 151 T CA -0.332 61.712 62.100 -0.093 0.000 0.978 151 T CB 1.338 70.165 68.868 -0.069 0.000 0.930 151 T HN 0.368 nan 8.240 nan 0.000 0.447 152 V N 4.390 124.234 119.914 -0.116 0.000 2.409 152 V HA 0.538 4.657 4.120 -0.002 0.000 0.291 152 V C -0.014 175.979 176.094 -0.169 0.000 1.020 152 V CA -0.873 61.317 62.300 -0.184 0.000 0.848 152 V CB 1.476 33.203 31.823 -0.159 0.000 0.990 152 V HN 0.743 nan 8.190 nan 0.000 0.430 153 K N 2.836 123.066 120.400 -0.283 0.000 2.400 153 K HA 0.641 4.960 4.320 -0.002 0.000 0.246 153 K C -1.752 174.595 176.600 -0.421 0.000 0.995 153 K CA -0.671 55.497 56.287 -0.198 0.000 0.840 153 K CB 2.635 35.069 32.500 -0.110 0.000 1.293 153 K HN 0.560 nan 8.250 nan 0.000 0.445 154 W N 1.159 122.417 121.300 -0.070 0.000 2.656 154 W HA 0.284 4.943 4.660 -0.002 0.000 0.327 154 W C -0.241 176.251 176.519 -0.044 0.000 1.041 154 W CA -0.325 56.975 57.345 -0.074 0.000 1.229 154 W CB 1.170 30.600 29.460 -0.051 0.000 1.397 154 W HN 0.611 nan 8.180 nan 0.000 0.479 155 N N 3.198 121.980 118.700 0.137 0.000 2.725 155 N HA -0.292 4.446 4.740 -0.002 0.000 0.251 155 N C -0.609 175.062 175.510 0.267 0.000 1.031 155 N CA 1.474 54.633 53.050 0.181 0.000 0.720 155 N CB -2.037 36.589 38.487 0.232 0.000 0.930 155 N HN 0.743 nan 8.380 nan 0.000 0.543 156 Y N -2.933 117.386 120.300 0.033 0.000 4.409 156 Y HA -0.234 4.315 4.550 -0.002 0.000 0.228 156 Y C 1.613 177.529 175.900 0.027 0.000 1.108 156 Y CA 1.843 59.950 58.100 0.012 0.000 1.955 156 Y CB -1.652 36.814 38.460 0.011 0.000 1.615 156 Y HN 0.593 nan 8.280 nan 0.000 0.665 157 G N -2.027 106.853 108.800 0.133 0.000 2.213 157 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.226 157 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.226 157 G C 1.051 176.024 174.900 0.120 0.000 0.992 157 G CA 0.445 45.614 45.100 0.115 0.000 0.632 157 G HN 1.344 nan 8.290 nan 0.000 0.511 158 A N -0.772 122.132 122.820 0.141 0.000 2.066 158 A HA 0.562 4.880 4.320 -0.002 0.000 0.218 158 A C 1.163 178.811 177.584 0.107 0.000 1.157 158 A CA 1.618 53.724 52.037 0.115 0.000 0.670 158 A CB 0.034 19.106 19.000 0.120 0.000 0.804 158 A HN 1.235 nan 8.150 nan 0.000 0.453 159 L N 0.767 122.072 121.223 0.136 0.000 2.276 159 L HA 0.473 4.812 4.340 -0.002 0.000 0.286 159 L C 0.793 177.733 176.870 0.116 0.000 1.024 159 L CA 0.710 55.617 54.840 0.113 0.000 0.826 159 L CB 1.341 43.479 42.059 0.132 0.000 1.211 159 L HN 0.195 nan 8.230 nan 0.000 0.422 160 S N 0.166 115.903 115.700 0.063 0.000 2.691 160 S HA 0.169 4.637 4.470 -0.002 0.000 0.258 160 S C 0.415 175.026 174.600 0.017 0.000 1.078 160 S CA 0.259 58.495 58.200 0.059 0.000 1.000 160 S CB -0.137 63.099 63.200 0.060 0.000 0.942 160 S HN 0.583 nan 8.310 nan 0.000 0.521 161 S N 1.209 116.908 115.700 -0.001 0.000 2.545 161 S HA 0.618 5.087 4.470 -0.002 0.000 0.275 161 S C 1.238 175.803 174.600 -0.058 0.000 1.299 161 S CA 0.135 58.322 58.200 -0.021 0.000 1.048 161 S CB 0.605 63.797 63.200 -0.013 0.000 0.938 161 S HN 1.621 nan 8.310 nan 0.000 0.496 162 G N 1.093 109.854 108.800 -0.064 0.000 2.176 162 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.253 162 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.253 162 G C 0.014 174.831 174.900 -0.138 0.000 0.979 162 G CA -0.103 44.937 45.100 -0.100 0.000 0.641 162 G HN 1.080 nan 8.290 nan 0.000 0.530 163 V N 2.250 122.098 119.914 -0.109 0.000 2.555 163 V HA 0.559 4.678 4.120 -0.002 0.000 0.286 163 V C 0.480 176.555 176.094 -0.032 0.000 1.044 163 V CA -0.154 62.087 62.300 -0.098 0.000 1.026 163 V CB 1.246 33.076 31.823 0.011 0.000 0.981 163 V HN 0.327 nan 8.190 nan 0.000 0.480 164 R N 3.039 123.526 120.500 -0.021 0.000 2.473 164 R HA 0.447 4.785 4.340 -0.002 0.000 0.303 164 R C -0.852 175.482 176.300 0.057 0.000 1.002 164 R CA -0.388 55.719 56.100 0.011 0.000 0.884 164 R CB 1.716 32.009 30.300 -0.012 0.000 1.173 164 R HN 0.660 nan 8.270 nan 0.000 0.464 165 T N 2.549 117.146 114.554 0.071 0.000 2.788 165 T HA 0.217 4.566 4.350 -0.002 0.000 0.296 165 T C 0.751 175.491 174.700 0.067 0.000 1.009 165 T CA -0.644 61.509 62.100 0.088 0.000 0.949 165 T CB 1.347 70.273 68.868 0.097 0.000 0.946 165 T HN 0.385 nan 8.240 nan 0.000 0.453 166 V N 2.345 122.300 119.914 0.068 0.000 3.096 166 V HA 0.547 4.665 4.120 -0.002 0.000 0.306 166 V C 0.796 176.933 176.094 0.072 0.000 1.088 166 V CA -0.911 61.427 62.300 0.062 0.000 1.129 166 V CB 0.542 32.402 31.823 0.061 0.000 1.014 166 V HN 0.920 nan 8.190 nan 0.000 0.486 167 S N 2.930 118.670 115.700 0.067 0.000 2.593 167 S HA 0.354 4.823 4.470 -0.002 0.000 0.269 167 S C 0.413 175.076 174.600 0.105 0.000 1.334 167 S CA -0.017 58.229 58.200 0.077 0.000 1.015 167 S CB 0.612 63.852 63.200 0.066 0.000 0.912 167 S HN 1.966 nan 8.310 nan 0.000 0.541 168 S N 0.960 116.739 115.700 0.132 0.000 2.579 168 S HA 0.468 4.937 4.470 -0.002 0.000 0.275 168 S C -0.253 174.468 174.600 0.202 0.000 1.345 168 S CA -0.809 57.510 58.200 0.198 0.000 1.031 168 S CB 0.323 63.666 63.200 0.238 0.000 0.892 168 S HN 0.811 nan 8.310 nan 0.000 0.529 169 V N 2.677 122.709 119.914 0.195 0.000 2.487 169 V HA 0.428 4.546 4.120 -0.002 0.000 0.298 169 V C -0.488 175.634 176.094 0.046 0.000 1.028 169 V CA -0.838 61.533 62.300 0.118 0.000 0.860 169 V CB 1.435 33.299 31.823 0.069 0.000 0.991 169 V HN 0.891 nan 8.190 nan 0.000 0.427 170 L N 4.894 126.074 121.223 -0.070 0.000 2.276 170 L HA 0.654 4.993 4.340 -0.002 0.000 0.286 170 L C -0.335 176.424 176.870 -0.185 0.000 1.061 170 L CA 0.687 55.312 54.840 -0.358 0.000 0.807 170 L CB 1.108 42.852 42.059 -0.525 0.000 1.177 170 L HN 0.851 nan 8.230 nan 0.000 0.429 171 Q N 2.998 122.699 119.800 -0.166 0.000 2.295 171 Q HA 0.375 4.714 4.340 -0.002 0.000 0.268 171 Q C -0.438 175.525 176.000 -0.061 0.000 1.010 171 Q CA -0.315 55.437 55.803 -0.085 0.000 0.856 171 Q CB 1.751 30.470 28.738 -0.031 0.000 1.349 171 Q HN 0.748 nan 8.270 nan 0.000 0.412 172 S N 2.411 118.067 115.700 -0.073 0.000 3.614 172 S HA -0.232 4.236 4.470 -0.002 0.000 0.360 172 S C 0.832 175.319 174.600 -0.188 0.000 1.023 172 S CA 1.254 59.414 58.200 -0.066 0.000 1.114 172 S CB -1.798 61.421 63.200 0.031 0.000 0.907 172 S HN 1.499 nan 8.310 nan 0.000 0.470 173 G N -1.179 107.426 108.800 -0.324 0.000 2.184 173 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.264 173 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.264 173 G C -0.112 174.312 174.900 -0.794 0.000 0.975 173 G CA 0.544 45.279 45.100 -0.607 0.000 0.642 173 G HN 0.726 nan 8.290 nan 0.000 0.536 174 F N -0.707 119.113 119.950 -0.218 0.000 2.563 174 F HA 0.758 5.284 4.527 -0.003 0.000 0.316 174 F C 0.252 175.848 175.800 -0.340 0.000 1.076 174 F CA -1.646 56.251 58.000 -0.172 0.000 0.921 174 F CB 1.180 40.116 39.000 -0.106 0.000 1.209 174 F HN 0.002 nan 8.300 nan 0.000 0.462 175 Y N 0.482 120.699 120.300 -0.138 0.000 2.354 175 Y HA 0.592 5.141 4.550 -0.002 0.000 0.322 175 Y C 0.344 175.943 175.900 -0.502 0.000 1.253 175 Y CA -0.396 57.451 58.100 -0.421 0.000 1.272 175 Y CB 1.818 39.843 38.460 -0.726 0.000 1.255 175 Y HN 0.560 nan 8.280 nan 0.000 0.500 176 S N 2.089 117.771 115.700 -0.030 0.000 2.537 176 S HA 0.852 5.320 4.470 -0.002 0.000 0.270 176 S C -1.599 173.115 174.600 0.190 0.000 1.142 176 S CA -0.863 57.398 58.200 0.103 0.000 0.870 176 S CB 1.623 64.870 63.200 0.079 0.000 1.112 176 S HN 0.697 nan 8.310 nan 0.000 0.466 177 L N -1.219 120.138 121.223 0.223 0.000 2.502 177 L HA 1.033 5.371 4.340 -0.002 0.000 0.253 177 L C -0.643 176.304 176.870 0.130 0.000 1.070 177 L CA -0.715 54.225 54.840 0.166 0.000 0.871 177 L CB 1.285 43.448 42.059 0.172 0.000 1.487 177 L HN 1.034 nan 8.230 nan 0.000 0.408 178 S N -0.833 114.932 115.700 0.109 0.000 2.549 178 S HA 0.863 5.332 4.470 -0.002 0.000 0.280 178 S C -0.845 173.825 174.600 0.118 0.000 1.109 178 S CA -0.338 57.926 58.200 0.106 0.000 0.905 178 S CB 1.601 64.861 63.200 0.099 0.000 1.081 178 S HN 1.084 nan 8.310 nan 0.000 0.477 179 S N 1.398 117.196 115.700 0.164 0.000 2.502 179 S HA 0.785 5.254 4.470 -0.002 0.000 0.304 179 S C -1.411 173.392 174.600 0.337 0.000 1.097 179 S CA -0.651 57.700 58.200 0.250 0.000 1.045 179 S CB 0.226 63.610 63.200 0.307 0.000 1.019 179 S HN 0.665 nan 8.310 nan 0.000 0.481 180 L N 4.046 125.361 121.223 0.153 0.000 2.370 180 L HA 0.734 5.072 4.340 -0.002 0.000 0.266 180 L C -0.909 175.760 176.870 -0.336 0.000 1.002 180 L CA -0.716 54.085 54.840 -0.065 0.000 0.818 180 L CB 2.253 44.274 42.059 -0.064 0.000 1.325 180 L HN 0.442 nan 8.230 nan 0.000 0.418 181 V N -0.015 119.496 119.914 -0.671 0.000 2.680 181 V HA 0.583 4.702 4.120 -0.002 0.000 0.309 181 V C -0.338 175.491 176.094 -0.442 0.000 1.052 181 V CA -0.621 61.280 62.300 -0.664 0.000 0.908 181 V CB 2.098 33.292 31.823 -1.048 0.000 1.001 181 V HN 0.754 nan 8.190 nan 0.000 0.431 182 T N 3.581 117.960 114.554 -0.292 0.000 2.743 182 T HA 0.495 4.843 4.350 -0.002 0.000 0.292 182 T C -0.484 174.114 174.700 -0.171 0.000 0.972 182 T CA -0.185 61.793 62.100 -0.204 0.000 0.967 182 T CB 1.360 70.149 68.868 -0.132 0.000 0.926 182 T HN 0.533 nan 8.240 nan 0.000 0.459 183 V N 6.074 125.896 119.914 -0.153 0.000 2.513 183 V HA 0.573 4.691 4.120 -0.002 0.000 0.299 183 V C -2.505 173.571 176.094 -0.031 0.000 1.035 183 V CA -2.482 59.767 62.300 -0.084 0.000 0.889 183 V CB 1.525 33.300 31.823 -0.080 0.000 0.988 183 V HN 0.626 nan 8.190 nan 0.000 0.440 184 P HA -0.160 nan 4.420 nan 0.000 0.271 184 P C 0.482 177.817 177.300 0.059 0.000 1.138 184 P CA 0.907 64.020 63.100 0.022 0.000 0.751 184 P CB 0.251 31.965 31.700 0.023 0.000 0.723 185 S N 0.213 115.950 115.700 0.061 0.000 2.558 185 S HA -0.001 4.468 4.470 -0.002 0.000 0.217 185 S C 1.339 175.995 174.600 0.094 0.000 0.975 185 S CA 1.108 59.363 58.200 0.091 0.000 0.912 185 S CB -0.048 63.192 63.200 0.067 0.000 0.776 185 S HN 0.530 nan 8.310 nan 0.000 0.526 186 S N 0.120 115.863 115.700 0.072 0.000 2.691 186 S HA 0.084 4.553 4.470 -0.002 0.000 0.241 186 S C 1.463 176.094 174.600 0.051 0.000 1.077 186 S CA 0.589 58.816 58.200 0.046 0.000 0.900 186 S CB -0.329 62.890 63.200 0.033 0.000 0.805 186 S HN 0.636 nan 8.310 nan 0.000 0.529 187 T N 0.199 114.795 114.554 0.069 0.000 13.579 187 T HA -0.358 3.990 4.350 -0.002 0.000 0.417 187 T C -0.095 174.717 174.700 0.186 0.000 1.443 187 T CA 1.648 63.818 62.100 0.118 0.000 2.337 187 T CB -1.573 67.354 68.868 0.098 0.000 2.774 187 T HN 0.650 nan 8.240 nan 0.000 0.496 188 W N 4.296 125.596 121.300 0.001 0.000 2.785 188 W HA 0.628 5.286 4.660 -0.003 0.000 0.333 188 W C -2.391 174.132 176.519 0.007 0.000 1.062 188 W CA -2.082 55.267 57.345 0.007 0.000 1.233 188 W CB 1.890 31.351 29.460 0.001 0.000 1.413 188 W HN 0.410 nan 8.180 nan 0.000 0.489 189 P HA 0.027 nan 4.420 nan 0.000 0.258 189 P C 1.034 178.108 177.300 -0.375 0.000 1.416 189 P CA 0.538 63.008 63.100 -1.050 0.000 0.927 189 P CB 0.320 31.229 31.700 -1.318 0.000 1.444 190 S N -1.300 114.297 115.700 -0.173 0.000 2.402 190 S HA -0.085 4.383 4.470 -0.002 0.000 0.229 190 S C 0.930 175.518 174.600 -0.020 0.000 1.021 190 S CA 0.529 58.681 58.200 -0.079 0.000 0.974 190 S CB -0.650 62.526 63.200 -0.040 0.000 0.800 190 S HN 0.238 nan 8.310 nan 0.000 0.484 191 Q N 0.850 120.669 119.800 0.032 0.000 2.297 191 Q HA 0.486 4.824 4.340 -0.002 0.000 0.268 191 Q C -0.998 175.089 176.000 0.146 0.000 1.045 191 Q CA -0.647 55.205 55.803 0.081 0.000 0.861 191 Q CB 1.654 30.450 28.738 0.096 0.000 1.344 191 Q HN 0.143 nan 8.270 nan 0.000 0.452 192 T N 0.924 115.567 114.554 0.147 0.000 2.851 192 T HA 0.286 4.634 4.350 -0.002 0.000 0.298 192 T C -0.421 174.427 174.700 0.246 0.000 0.977 192 T CA -0.360 61.857 62.100 0.194 0.000 1.126 192 T CB 0.346 69.307 68.868 0.154 0.000 0.916 192 T HN 0.218 nan 8.240 nan 0.000 0.529 193 V N 5.066 125.169 119.914 0.315 0.000 2.407 193 V HA 0.505 4.623 4.120 -0.002 0.000 0.291 193 V C -0.244 176.024 176.094 0.290 0.000 1.018 193 V CA -0.726 61.749 62.300 0.291 0.000 0.842 193 V CB 1.269 33.214 31.823 0.203 0.000 0.996 193 V HN 0.797 nan 8.190 nan 0.000 0.426 194 I N 4.596 125.320 120.570 0.258 0.000 2.498 194 I HA 0.461 4.630 4.170 -0.002 0.000 0.290 194 I C 0.077 176.110 176.117 -0.140 0.000 1.032 194 I CA -0.541 60.798 61.300 0.065 0.000 1.073 194 I CB 2.013 39.998 38.000 -0.025 0.000 1.251 194 I HN 0.766 nan 8.210 nan 0.000 0.426 195 c N 3.053 121.332 118.600 -0.535 0.000 2.369 195 c HA 0.591 5.160 4.570 -0.002 0.000 0.358 195 c C -0.241 173.451 174.090 -0.663 0.000 1.274 195 c CA -0.765 54.941 56.329 -1.040 0.000 1.935 195 c CB -0.577 40.972 42.510 -1.601 0.000 2.431 195 c HN 0.772 nan 8.230 nan 0.000 0.545 196 N N 2.124 120.438 118.700 -0.643 0.000 2.446 196 N HA 0.567 5.306 4.740 -0.002 0.000 0.265 196 N C -1.062 174.229 175.510 -0.365 0.000 0.975 196 N CA -0.447 52.324 53.050 -0.464 0.000 0.928 196 N CB 1.764 39.971 38.487 -0.466 0.000 1.160 196 N HN 0.645 nan 8.380 nan 0.000 0.495 197 V N 1.251 120.991 119.914 -0.290 0.000 2.384 197 V HA 0.771 4.889 4.120 -0.002 0.000 0.287 197 V C -0.155 175.840 176.094 -0.165 0.000 1.020 197 V CA -0.840 61.318 62.300 -0.237 0.000 0.850 197 V CB 1.102 32.778 31.823 -0.245 0.000 0.987 197 V HN 0.773 nan 8.190 nan 0.000 0.436 198 A N 3.529 126.268 122.820 -0.136 0.000 2.330 198 A HA 0.694 5.013 4.320 -0.002 0.000 0.327 198 A C -0.503 177.052 177.584 -0.048 0.000 1.155 198 A CA -0.471 51.516 52.037 -0.082 0.000 0.803 198 A CB 0.675 19.632 19.000 -0.072 0.000 1.208 198 A HN 0.965 nan 8.150 nan 0.000 0.477 199 H N 4.478 123.464 119.070 -0.140 0.000 2.854 199 H HA 0.276 4.830 4.556 -0.002 0.000 0.275 199 H C -2.339 172.942 175.328 -0.078 0.000 1.198 199 H CA -1.780 54.184 56.048 -0.140 0.000 1.489 199 H CB 1.659 31.333 29.762 -0.147 0.000 1.519 199 H HN 0.384 nan 8.280 nan 0.000 0.503 200 P HA -0.131 nan 4.420 nan 0.000 0.216 200 P C 1.417 178.566 177.300 -0.253 0.000 1.150 200 P CA 1.668 64.648 63.100 -0.201 0.000 0.837 200 P CB 0.220 31.827 31.700 -0.154 0.000 0.786 201 A N 0.037 122.588 122.820 -0.448 0.000 1.978 201 A HA -0.164 4.154 4.320 -0.002 0.000 0.220 201 A C 2.137 179.616 177.584 -0.175 0.000 1.170 201 A CA 2.253 54.097 52.037 -0.321 0.000 0.636 201 A CB -1.370 17.413 19.000 -0.361 0.000 0.810 201 A HN 0.367 nan 8.150 nan 0.000 0.448 202 S N -2.060 113.540 115.700 -0.166 0.000 2.557 202 S HA 0.213 4.682 4.470 -0.002 0.000 0.223 202 S C 0.452 175.071 174.600 0.031 0.000 0.969 202 S CA 0.255 58.492 58.200 0.063 0.000 0.927 202 S CB -0.006 63.364 63.200 0.283 0.000 0.806 202 S HN 0.406 nan 8.310 nan 0.000 0.489 203 K N 1.039 121.421 120.400 -0.030 0.000 3.096 203 K HA -0.110 4.208 4.320 -0.002 0.000 0.266 203 K C -0.845 175.757 176.600 0.004 0.000 1.043 203 K CA 0.825 57.100 56.287 -0.019 0.000 0.758 203 K CB -2.738 29.757 32.500 -0.009 0.000 1.260 203 K HN 0.528 nan 8.250 nan 0.000 0.481 204 T N 1.442 116.008 114.554 0.021 0.000 2.767 204 T HA 0.293 4.641 4.350 -0.002 0.000 0.288 204 T C 0.083 174.782 174.700 -0.003 0.000 0.963 204 T CA -0.451 61.666 62.100 0.028 0.000 1.019 204 T CB 1.251 70.165 68.868 0.076 0.000 0.923 204 T HN 0.063 nan 8.240 nan 0.000 0.468 205 E N 3.584 123.774 120.200 -0.016 0.000 2.675 205 E HA 0.287 4.636 4.350 -0.002 0.000 0.236 205 E C -0.794 175.779 176.600 -0.044 0.000 1.059 205 E CA -0.464 55.917 56.400 -0.032 0.000 0.775 205 E CB 1.126 30.818 29.700 -0.013 0.000 1.356 205 E HN 0.467 nan 8.360 nan 0.000 0.403 206 L N -0.372 120.804 121.223 -0.078 0.000 2.304 206 L HA 0.790 5.128 4.340 -0.002 0.000 0.268 206 L C -0.706 176.081 176.870 -0.137 0.000 1.010 206 L CA -0.752 54.033 54.840 -0.090 0.000 0.813 206 L CB 1.310 43.314 42.059 -0.091 0.000 1.315 206 L HN 0.251 nan 8.230 nan 0.000 0.445 207 I N 0.966 121.462 120.570 -0.124 0.000 2.656 207 I HA 0.477 4.645 4.170 -0.002 0.000 0.292 207 I C -0.843 175.200 176.117 -0.124 0.000 1.144 207 I CA -0.594 60.610 61.300 -0.160 0.000 1.038 207 I CB 2.064 39.990 38.000 -0.123 0.000 1.244 207 I HN 0.531 nan 8.210 nan 0.000 0.420 208 K N 6.067 126.372 120.400 -0.157 0.000 2.450 208 K HA 0.474 4.792 4.320 -0.002 0.000 0.257 208 K C -0.707 175.871 176.600 -0.038 0.000 0.953 208 K CA -0.707 55.529 56.287 -0.085 0.000 0.844 208 K CB 1.967 34.411 32.500 -0.093 0.000 1.103 208 K HN 0.527 nan 8.250 nan 0.000 0.429 209 R N 2.642 123.162 120.500 0.032 0.000 2.442 209 R HA 0.238 4.576 4.340 -0.002 0.000 0.291 209 R C 0.299 176.692 176.300 0.155 0.000 1.069 209 R CA -0.393 55.768 56.100 0.103 0.000 1.022 209 R CB 0.529 30.895 30.300 0.110 0.000 0.976 209 R HN 0.358 nan 8.270 nan 0.000 0.443 210 I N 3.687 124.397 120.570 0.233 0.000 2.294 210 I HA 0.136 4.305 4.170 -0.002 0.000 0.295 210 I C 0.144 176.560 176.117 0.498 0.000 1.098 210 I CA -0.070 61.402 61.300 0.285 0.000 1.277 210 I CB 0.577 38.664 38.000 0.144 0.000 1.434 210 I HN 0.468 nan 8.210 nan 0.000 0.498 211 E N 8.708 129.130 120.200 0.369 0.000 2.191 211 E HA 0.480 4.829 4.350 -0.002 0.000 0.278 211 E C -2.205 174.612 176.600 0.362 0.000 0.972 211 E CA -1.472 55.113 56.400 0.309 0.000 0.804 211 E CB 1.419 31.216 29.700 0.162 0.000 1.110 211 E HN 0.355 nan 8.360 nan 0.000 0.394 212 P HA 0.345 nan 4.420 nan 0.000 0.279 212 P C -0.850 176.491 177.300 0.067 0.000 1.276 212 P CA -0.573 62.608 63.100 0.136 0.000 0.801 212 P CB 1.241 32.801 31.700 -0.233 0.000 1.127 213 R N 0.000 120.539 120.500 0.065 0.000 2.786 213 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 213 R CA 0.000 56.119 56.100 0.032 0.000 0.921 213 R CB 0.000 30.326 30.300 0.044 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535