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 1l5z_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAAPSVFLID DDRDLRKAMQ QTLELAGFTV SSFASATEAL AGLSADFAGI DATA SEQUENCE VISDIRMPGM DGLALFRKIL ALDPDLPMIL VTGHGDIPMA VQAIQDGAYD DATA SEQUENCE FIAKPFAADR LVQSARRAEK KRRLVMENRS LRRAAEAASE GLKLAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.575 174.600 -0.042 0.000 1.055 2 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 2 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 3 A N 0.569 123.365 122.820 -0.040 0.000 2.613 3 A HA 0.477 4.798 4.320 0.002 0.000 0.230 3 A C 0.677 178.226 177.584 -0.059 0.000 1.051 3 A CA 0.716 52.729 52.037 -0.040 0.000 0.754 3 A CB -0.752 18.227 19.000 -0.035 0.000 0.979 3 A HN 1.531 nan 8.150 nan 0.000 0.510 4 A N 3.316 126.103 122.820 -0.056 0.000 2.406 4 A HA 0.551 4.873 4.320 0.002 0.000 0.243 4 A C -2.007 175.520 177.584 -0.096 0.000 1.082 4 A CA -1.070 50.913 52.037 -0.090 0.000 0.786 4 A CB -0.733 18.225 19.000 -0.071 0.000 1.029 4 A HN 0.711 nan 8.150 nan 0.000 0.495 5 P HA 0.131 nan 4.420 nan 0.000 0.265 5 P C -0.337 177.019 177.300 0.092 0.000 1.187 5 P CA 0.369 63.395 63.100 -0.125 0.000 0.766 5 P CB 0.593 32.018 31.700 -0.458 0.000 0.820 6 S N 1.221 116.985 115.700 0.107 0.000 2.501 6 S HA 0.638 5.109 4.470 0.002 0.000 0.301 6 S C -0.835 173.918 174.600 0.255 0.000 1.096 6 S CA -0.569 57.725 58.200 0.155 0.000 1.063 6 S CB 0.705 63.882 63.200 -0.039 0.000 1.042 6 S HN 0.141 nan 8.310 nan 0.000 0.494 7 V N 4.007 124.146 119.914 0.375 0.000 2.686 7 V HA 0.532 4.653 4.120 0.002 0.000 0.306 7 V C -1.464 174.994 176.094 0.606 0.000 1.065 7 V CA -0.721 61.810 62.300 0.385 0.000 0.894 7 V CB 1.707 33.596 31.823 0.111 0.000 1.004 7 V HN 0.798 nan 8.190 nan 0.000 0.424 8 F N 4.791 124.926 119.950 0.308 0.000 2.388 8 F HA 0.677 5.205 4.527 0.001 0.000 0.358 8 F C -0.238 175.668 175.800 0.178 0.000 1.122 8 F CA -1.035 57.123 58.000 0.264 0.000 1.056 8 F CB 1.634 40.657 39.000 0.038 0.000 1.155 8 F HN 0.330 nan 8.300 nan 0.000 0.461 9 L N 6.143 127.533 121.223 0.278 0.000 2.313 9 L HA 0.707 5.048 4.340 0.002 0.000 0.283 9 L C -1.265 175.709 176.870 0.175 0.000 1.013 9 L CA -0.382 54.544 54.840 0.143 0.000 0.816 9 L CB 0.978 43.052 42.059 0.026 0.000 1.236 9 L HN 0.392 nan 8.230 nan 0.000 0.419 10 I N 5.086 125.730 120.570 0.123 0.000 2.436 10 I HA 0.590 4.762 4.170 0.002 0.000 0.289 10 I C -0.949 175.201 176.117 0.054 0.000 1.010 10 I CA -0.158 61.211 61.300 0.115 0.000 1.098 10 I CB 1.815 39.870 38.000 0.090 0.000 1.266 10 I HN 0.478 nan 8.210 nan 0.000 0.434 11 D N 3.675 124.103 120.400 0.046 0.000 2.871 11 D HA 0.099 4.740 4.640 0.002 0.000 0.209 11 D C 0.121 176.436 176.300 0.024 0.000 1.292 11 D CA -0.309 53.705 54.000 0.022 0.000 0.869 11 D CB 2.087 42.886 40.800 -0.003 0.000 1.663 11 D HN 0.608 nan 8.370 nan 0.000 0.557 12 D N 1.571 121.985 120.400 0.024 0.000 2.178 12 D HA -0.145 4.496 4.640 0.002 0.000 0.202 12 D C 0.169 176.479 176.300 0.016 0.000 0.974 12 D CA 0.703 54.715 54.000 0.021 0.000 0.841 12 D CB 0.313 41.125 40.800 0.020 0.000 0.953 12 D HN 0.262 nan 8.370 nan 0.000 0.478 13 D N -0.127 120.283 120.400 0.017 0.000 2.352 13 D HA -0.011 4.630 4.640 0.002 0.000 0.245 13 D C 1.411 177.718 176.300 0.012 0.000 1.224 13 D CA -0.211 53.799 54.000 0.018 0.000 0.879 13 D CB 0.542 41.358 40.800 0.026 0.000 1.057 13 D HN 0.336 nan 8.370 nan 0.000 0.491 14 R N 3.018 123.522 120.500 0.007 0.000 2.120 14 R HA -0.133 4.208 4.340 0.002 0.000 0.234 14 R C 0.519 176.823 176.300 0.006 0.000 1.123 14 R CA 0.867 56.967 56.100 -0.001 0.000 0.975 14 R CB -0.025 30.272 30.300 -0.005 0.000 0.866 14 R HN 0.243 nan 8.270 nan 0.000 0.446 15 D N 1.393 121.805 120.400 0.019 0.000 2.117 15 D HA -0.072 4.569 4.640 0.002 0.000 0.198 15 D C 2.173 178.504 176.300 0.052 0.000 0.982 15 D CA 1.095 55.115 54.000 0.033 0.000 0.828 15 D CB -0.108 40.715 40.800 0.039 0.000 0.967 15 D HN 0.260 nan 8.370 nan 0.000 0.464 16 L N 0.401 121.656 121.223 0.054 0.000 2.109 16 L HA -0.054 4.287 4.340 0.002 0.000 0.207 16 L C 2.668 179.530 176.870 -0.014 0.000 1.086 16 L CA 0.645 55.527 54.840 0.070 0.000 0.760 16 L CB -0.290 41.811 42.059 0.070 0.000 0.910 16 L HN -0.049 nan 8.230 nan 0.000 0.437 17 R N 0.946 121.431 120.500 -0.025 0.000 2.083 17 R HA -0.243 4.099 4.340 0.002 0.000 0.237 17 R C 2.371 178.636 176.300 -0.058 0.000 1.137 17 R CA 1.988 58.055 56.100 -0.056 0.000 0.951 17 R CB -0.108 30.169 30.300 -0.038 0.000 0.851 17 R HN 0.222 nan 8.270 nan 0.000 0.434 18 K N -0.234 120.152 120.400 -0.024 0.000 2.026 18 K HA -0.123 4.198 4.320 0.002 0.000 0.208 18 K C 1.955 178.564 176.600 0.015 0.000 1.048 18 K CA 1.521 57.802 56.287 -0.010 0.000 0.929 18 K CB -0.203 32.300 32.500 0.006 0.000 0.713 18 K HN 0.245 nan 8.250 nan 0.000 0.439 19 A N 1.124 123.981 122.820 0.062 0.000 1.902 19 A HA -0.163 4.159 4.320 0.002 0.000 0.217 19 A C 2.150 179.800 177.584 0.111 0.000 1.181 19 A CA 1.772 53.906 52.037 0.161 0.000 0.623 19 A CB -0.467 18.722 19.000 0.316 0.000 0.818 19 A HN 0.371 nan 8.150 nan 0.000 0.443 20 M N -1.281 118.219 119.600 -0.168 0.000 2.132 20 M HA -0.181 4.300 4.480 0.002 0.000 0.263 20 M C 2.517 178.713 176.300 -0.174 0.000 1.065 20 M CA 1.911 56.956 55.300 -0.424 0.000 1.122 20 M CB -0.392 31.835 32.600 -0.621 0.000 1.365 20 M HN 0.678 nan 8.290 nan 0.000 0.411 21 Q N 0.809 120.545 119.800 -0.107 0.000 2.050 21 Q HA -0.239 4.102 4.340 0.002 0.000 0.202 21 Q C 1.899 177.895 176.000 -0.008 0.000 0.980 21 Q CA 1.788 57.556 55.803 -0.059 0.000 0.840 21 Q CB -0.008 28.698 28.738 -0.055 0.000 0.898 21 Q HN 0.553 nan 8.270 nan 0.000 0.424 22 Q N -0.531 119.278 119.800 0.015 0.000 2.084 22 Q HA -0.139 4.203 4.340 0.002 0.000 0.202 22 Q C 2.138 178.180 176.000 0.069 0.000 0.978 22 Q CA 1.948 57.777 55.803 0.045 0.000 0.844 22 Q CB -0.071 28.699 28.738 0.054 0.000 0.898 22 Q HN 0.412 nan 8.270 nan 0.000 0.426 23 T N 1.565 116.170 114.554 0.085 0.000 2.684 23 T HA -0.158 4.194 4.350 0.002 0.000 0.267 23 T C 1.862 176.624 174.700 0.104 0.000 1.036 23 T CA 1.105 63.276 62.100 0.118 0.000 1.148 23 T CB -0.253 68.726 68.868 0.185 0.000 0.863 23 T HN 0.171 nan 8.240 nan 0.000 0.436 24 L N 0.411 121.665 121.223 0.052 0.000 2.027 24 L HA -0.067 4.275 4.340 0.002 0.000 0.206 24 L C 2.785 179.806 176.870 0.251 0.000 1.074 24 L CA 1.402 56.290 54.840 0.080 0.000 0.745 24 L CB -0.506 41.481 42.059 -0.119 0.000 0.898 24 L HN 0.301 nan 8.230 nan 0.000 0.433 25 E N 0.149 120.440 120.200 0.151 0.000 2.110 25 E HA -0.195 4.156 4.350 0.002 0.000 0.193 25 E C 2.256 178.928 176.600 0.120 0.000 0.988 25 E CA 0.951 57.435 56.400 0.141 0.000 0.804 25 E CB -0.092 29.657 29.700 0.081 0.000 0.745 25 E HN 0.447 nan 8.360 nan 0.000 0.458 26 L N 0.143 121.430 121.223 0.106 0.000 2.456 26 L HA -0.070 4.271 4.340 0.002 0.000 0.224 26 L C 1.994 178.923 176.870 0.098 0.000 1.148 26 L CA 0.383 55.274 54.840 0.085 0.000 0.825 26 L CB -0.088 42.017 42.059 0.076 0.000 0.937 26 L HN 0.099 nan 8.230 nan 0.000 0.450 27 A N -0.824 122.093 122.820 0.161 0.000 2.345 27 A HA 0.431 4.752 4.320 0.002 0.000 0.225 27 A C 1.613 179.242 177.584 0.075 0.000 1.243 27 A CA 0.576 52.717 52.037 0.173 0.000 0.875 27 A CB -0.048 19.142 19.000 0.317 0.000 0.929 27 A HN 0.446 nan 8.150 nan 0.000 0.502 28 G N -1.739 107.091 108.800 0.050 0.000 2.176 28 G HA2 -0.220 3.741 3.960 0.002 0.000 0.232 28 G HA3 -0.220 3.741 3.960 0.002 0.000 0.232 28 G C -0.063 174.742 174.900 -0.158 0.000 0.986 28 G CA -0.013 45.037 45.100 -0.083 0.000 0.643 28 G HN 0.295 nan 8.290 nan 0.000 0.522 29 F N 1.467 121.427 119.950 0.016 0.000 2.371 29 F HA 0.604 5.133 4.527 0.002 0.000 0.329 29 F C 1.088 176.903 175.800 0.026 0.000 1.107 29 F CA -0.052 57.960 58.000 0.021 0.000 1.137 29 F CB 1.462 40.480 39.000 0.031 0.000 1.214 29 F HN -0.092 nan 8.300 nan 0.000 0.536 30 T N 2.802 117.486 114.554 0.216 0.000 2.744 30 T HA 0.531 4.883 4.350 0.002 0.000 0.291 30 T C -0.550 174.270 174.700 0.200 0.000 0.957 30 T CA -0.484 61.708 62.100 0.153 0.000 1.002 30 T CB 0.820 69.754 68.868 0.111 0.000 0.919 30 T HN 0.248 nan 8.240 nan 0.000 0.468 31 V N 3.259 123.256 119.914 0.139 0.000 2.495 31 V HA 0.510 4.631 4.120 0.002 0.000 0.298 31 V C -0.062 176.047 176.094 0.025 0.000 1.031 31 V CA -0.808 61.560 62.300 0.113 0.000 0.871 31 V CB 2.147 34.001 31.823 0.052 0.000 0.988 31 V HN 0.894 nan 8.190 nan 0.000 0.432 32 S N 2.991 118.695 115.700 0.006 0.000 2.474 32 S HA 0.609 5.080 4.470 0.002 0.000 0.321 32 S C -0.022 174.288 174.600 -0.484 0.000 1.080 32 S CA -0.582 57.435 58.200 -0.304 0.000 1.106 32 S CB 1.441 64.406 63.200 -0.391 0.000 0.984 32 S HN 0.956 nan 8.310 nan 0.000 0.464 33 S N 2.524 117.833 115.700 -0.652 0.000 2.578 33 S HA 0.896 5.367 4.470 0.002 0.000 0.301 33 S C -0.949 173.118 174.600 -0.888 0.000 1.091 33 S CA -0.640 57.258 58.200 -0.504 0.000 1.032 33 S CB 0.640 63.698 63.200 -0.236 0.000 1.064 33 S HN 0.418 nan 8.310 nan 0.000 0.508 34 F N -0.785 119.086 119.950 -0.132 0.000 2.613 34 F HA 0.733 5.260 4.527 0.001 0.000 0.310 34 F C 0.869 176.627 175.800 -0.070 0.000 1.085 34 F CA -0.959 56.974 58.000 -0.113 0.000 0.945 34 F CB 1.677 40.597 39.000 -0.134 0.000 1.298 34 F HN 0.760 nan 8.300 nan 0.000 0.455 35 A N 0.495 123.390 122.820 0.126 0.000 2.021 35 A HA 0.262 4.583 4.320 0.002 0.000 0.216 35 A C 0.664 178.292 177.584 0.074 0.000 1.163 35 A CA 1.059 53.137 52.037 0.069 0.000 0.676 35 A CB -0.337 18.686 19.000 0.037 0.000 0.818 35 A HN 0.646 nan 8.150 nan 0.000 0.453 36 S N -2.768 112.989 115.700 0.095 0.000 2.568 36 S HA 0.683 5.155 4.470 0.002 0.000 0.293 36 S C 0.740 175.340 174.600 -0.001 0.000 1.089 36 S CA -0.060 58.165 58.200 0.042 0.000 0.945 36 S CB 1.781 64.995 63.200 0.025 0.000 1.077 36 S HN 0.788 nan 8.310 nan 0.000 0.485 37 A N 2.026 124.834 122.820 -0.020 0.000 1.902 37 A HA -0.012 4.309 4.320 0.002 0.000 0.217 37 A C 2.334 179.855 177.584 -0.105 0.000 1.181 37 A CA 2.270 54.273 52.037 -0.058 0.000 0.623 37 A CB -1.896 17.089 19.000 -0.025 0.000 0.818 37 A HN 1.352 nan 8.150 nan 0.000 0.443 38 T N -2.021 112.489 114.554 -0.073 0.000 2.788 38 T HA -0.183 4.168 4.350 0.002 0.000 0.268 38 T C 1.737 176.365 174.700 -0.119 0.000 1.044 38 T CA 1.615 63.668 62.100 -0.080 0.000 1.139 38 T CB -0.354 68.486 68.868 -0.046 0.000 0.867 38 T HN 0.622 nan 8.240 nan 0.000 0.454 39 E N 1.348 121.475 120.200 -0.122 0.000 2.077 39 E HA -0.069 4.282 4.350 0.002 0.000 0.193 39 E C 2.497 178.811 176.600 -0.477 0.000 0.989 39 E CA 0.989 57.299 56.400 -0.150 0.000 0.800 39 E CB -0.484 29.231 29.700 0.025 0.000 0.746 39 E HN 0.654 nan 8.360 nan 0.000 0.452 40 A N 1.094 123.426 122.820 -0.813 0.000 1.877 40 A HA -0.183 4.138 4.320 0.002 0.000 0.216 40 A C 2.132 179.468 177.584 -0.413 0.000 1.186 40 A CA 1.242 52.538 52.037 -1.235 0.000 0.620 40 A CB -0.741 17.775 19.000 -0.805 0.000 0.822 40 A HN 0.370 nan 8.150 nan 0.000 0.443 41 L N -0.087 120.978 121.223 -0.263 0.000 2.081 41 L HA -0.164 4.177 4.340 0.002 0.000 0.212 41 L C 2.737 179.531 176.870 -0.127 0.000 1.080 41 L CA 2.064 56.806 54.840 -0.163 0.000 0.754 41 L CB -0.938 41.047 42.059 -0.124 0.000 0.893 41 L HN 0.398 nan 8.230 nan 0.000 0.433 42 A N -1.172 121.579 122.820 -0.115 0.000 2.076 42 A HA -0.059 4.263 4.320 0.002 0.000 0.220 42 A C 2.090 179.663 177.584 -0.018 0.000 1.160 42 A CA 1.453 53.455 52.037 -0.059 0.000 0.653 42 A CB -1.079 17.895 19.000 -0.043 0.000 0.801 42 A HN 0.514 nan 8.150 nan 0.000 0.455 43 G N -1.381 107.431 108.800 0.021 0.000 3.233 43 G HA2 0.441 4.402 3.960 0.002 0.000 0.234 43 G HA3 0.441 4.402 3.960 0.002 0.000 0.234 43 G C 0.257 175.116 174.900 -0.068 0.000 1.137 43 G CA -0.282 44.904 45.100 0.142 0.000 0.763 43 G HN 0.341 nan 8.290 nan 0.000 0.549 44 L N 1.464 122.561 121.223 -0.210 0.000 2.334 44 L HA 0.687 5.028 4.340 0.002 0.000 0.275 44 L C 0.199 176.949 176.870 -0.200 0.000 1.036 44 L CA -0.561 54.033 54.840 -0.410 0.000 0.807 44 L CB 2.099 43.875 42.059 -0.472 0.000 1.231 44 L HN 0.203 nan 8.230 nan 0.000 0.438 45 S N 0.541 116.151 115.700 -0.151 0.000 2.643 45 S HA 0.509 4.980 4.470 0.002 0.000 0.270 45 S C 0.221 174.814 174.600 -0.011 0.000 1.166 45 S CA -0.142 58.023 58.200 -0.058 0.000 0.815 45 S CB 1.375 64.561 63.200 -0.023 0.000 1.139 45 S HN 0.642 nan 8.310 nan 0.000 0.472 46 A N 0.222 123.038 122.820 -0.006 0.000 2.178 46 A HA 0.040 4.361 4.320 0.002 0.000 0.218 46 A C 1.204 178.802 177.584 0.024 0.000 1.157 46 A CA 1.531 53.572 52.037 0.007 0.000 0.689 46 A CB -0.810 18.187 19.000 -0.004 0.000 0.787 46 A HN 0.767 nan 8.150 nan 0.000 0.465 47 D N -1.613 118.808 120.400 0.034 0.000 2.350 47 D HA 0.073 4.715 4.640 0.002 0.000 0.213 47 D C 0.049 176.384 176.300 0.059 0.000 1.031 47 D CA -0.152 53.867 54.000 0.032 0.000 0.861 47 D CB -0.093 40.722 40.800 0.026 0.000 0.926 47 D HN 0.404 nan 8.370 nan 0.000 0.520 48 F N 1.990 121.878 119.950 -0.103 0.000 2.602 48 F HA 0.126 4.653 4.527 0.001 0.000 0.385 48 F C 1.248 176.985 175.800 -0.105 0.000 1.063 48 F CA -0.640 57.273 58.000 -0.144 0.000 1.233 48 F CB 0.867 39.716 39.000 -0.251 0.000 1.067 48 F HN -0.127 nan 8.300 nan 0.000 0.564 49 A N 4.911 127.376 122.820 -0.592 0.000 2.251 49 A HA 0.414 4.735 4.320 0.002 0.000 0.209 49 A C 1.154 178.360 177.584 -0.630 0.000 1.187 49 A CA 0.628 52.384 52.037 -0.468 0.000 0.823 49 A CB -1.022 17.800 19.000 -0.297 0.000 0.846 49 A HN 0.871 nan 8.150 nan 0.000 0.486 50 G N -0.403 107.603 108.800 -1.324 0.000 3.008 50 G HA2 0.618 4.580 3.960 0.002 0.000 0.181 50 G HA3 0.618 4.580 3.960 0.002 0.000 0.181 50 G C -0.115 174.687 174.900 -0.164 0.000 1.309 50 G CA -0.159 44.479 45.100 -0.770 0.000 1.009 50 G HN 0.677 nan 8.290 nan 0.000 0.584 51 I N -3.014 117.659 120.570 0.172 0.000 3.108 51 I HA 0.819 4.990 4.170 0.002 0.000 0.312 51 I C -1.195 175.106 176.117 0.307 0.000 1.095 51 I CA -1.237 60.187 61.300 0.207 0.000 1.000 51 I CB 2.244 40.280 38.000 0.060 0.000 1.229 51 I HN 0.250 nan 8.210 nan 0.000 0.454 52 V N 3.671 123.695 119.914 0.184 0.000 2.555 52 V HA 0.557 4.678 4.120 0.002 0.000 0.302 52 V C -0.226 175.937 176.094 0.114 0.000 1.038 52 V CA -0.410 61.986 62.300 0.161 0.000 0.887 52 V CB 1.795 33.679 31.823 0.102 0.000 0.991 52 V HN 0.513 nan 8.190 nan 0.000 0.434 53 I N 3.303 123.934 120.570 0.103 0.000 2.499 53 I HA 0.646 4.817 4.170 0.002 0.000 0.288 53 I C -0.395 175.755 176.117 0.055 0.000 1.048 53 I CA -0.176 61.155 61.300 0.053 0.000 1.062 53 I CB 2.121 40.116 38.000 -0.009 0.000 1.238 53 I HN 0.649 nan 8.210 nan 0.000 0.426 54 S N 4.317 120.046 115.700 0.049 0.000 2.541 54 S HA 0.276 4.748 4.470 0.002 0.000 0.271 54 S C -1.338 173.284 174.600 0.035 0.000 1.133 54 S CA -0.747 57.480 58.200 0.045 0.000 0.876 54 S CB 1.990 65.227 63.200 0.061 0.000 1.105 54 S HN 0.681 nan 8.310 nan 0.000 0.470 55 D N 2.152 122.569 120.400 0.027 0.000 2.399 55 D HA 0.086 4.728 4.640 0.002 0.000 0.241 55 D C 1.261 177.579 176.300 0.031 0.000 1.133 55 D CA 0.000 54.017 54.000 0.028 0.000 0.890 55 D CB 0.804 41.619 40.800 0.025 0.000 1.201 55 D HN 0.641 nan 8.370 nan 0.000 0.432 56 I N 2.644 123.230 120.570 0.026 0.000 2.439 56 I HA -0.085 4.087 4.170 0.002 0.000 0.251 56 I C 0.773 176.900 176.117 0.016 0.000 1.139 56 I CA 0.643 61.953 61.300 0.017 0.000 1.438 56 I CB 0.171 38.168 38.000 -0.006 0.000 1.085 56 I HN 0.168 nan 8.210 nan 0.000 0.427 57 R N 1.381 121.890 120.500 0.016 0.000 2.294 57 R HA 0.662 5.003 4.340 0.002 0.000 0.319 57 R C -1.015 175.296 176.300 0.019 0.000 0.984 57 R CA -0.254 55.855 56.100 0.015 0.000 0.861 57 R CB 1.614 31.922 30.300 0.013 0.000 1.104 57 R HN 0.166 nan 8.270 nan 0.000 0.451 58 M N 2.469 122.079 119.600 0.017 0.000 2.520 58 M HA 0.356 4.838 4.480 0.002 0.000 0.280 58 M C -2.544 173.765 176.300 0.014 0.000 1.232 58 M CA -2.083 53.228 55.300 0.018 0.000 0.892 58 M CB 2.792 35.404 32.600 0.020 0.000 1.728 58 M HN 0.281 nan 8.290 nan 0.000 0.475 59 P HA 0.405 nan 4.420 nan 0.000 0.271 59 P C 0.381 177.687 177.300 0.009 0.000 1.218 59 P CA 0.600 63.706 63.100 0.010 0.000 0.780 59 P CB 0.619 32.325 31.700 0.010 0.000 0.901 60 G N 1.782 110.586 108.800 0.007 0.000 2.509 60 G HA2 -0.313 3.648 3.960 0.002 0.000 0.259 60 G HA3 -0.313 3.648 3.960 0.002 0.000 0.259 60 G C -0.065 174.838 174.900 0.005 0.000 1.169 60 G CA -0.007 45.096 45.100 0.004 0.000 0.953 60 G HN 0.690 nan 8.290 nan 0.000 0.563 61 M N 2.843 122.445 119.600 0.003 0.000 2.364 61 M HA 0.392 4.873 4.480 0.002 0.000 0.342 61 M C 0.892 177.199 176.300 0.012 0.000 1.601 61 M CA 0.418 55.720 55.300 0.004 0.000 1.156 61 M CB -0.302 32.296 32.600 -0.005 0.000 1.912 61 M HN 0.714 nan 8.290 nan 0.000 0.460 62 D N 3.156 123.566 120.400 0.017 0.000 2.393 62 D HA 0.236 4.877 4.640 0.002 0.000 0.246 62 D C 1.218 177.541 176.300 0.037 0.000 1.275 62 D CA -0.111 53.904 54.000 0.024 0.000 0.979 62 D CB 0.286 41.099 40.800 0.022 0.000 1.101 62 D HN 0.573 nan 8.370 nan 0.000 0.505 63 G N -0.987 107.838 108.800 0.043 0.000 2.422 63 G HA2 -0.150 3.812 3.960 0.002 0.000 0.218 63 G HA3 -0.150 3.812 3.960 0.002 0.000 0.218 63 G C 1.468 176.433 174.900 0.109 0.000 1.140 63 G CA 0.333 45.471 45.100 0.063 0.000 0.775 63 G HN 0.433 nan 8.290 nan 0.000 0.545 64 L N 0.314 121.597 121.223 0.100 0.000 2.179 64 L HA 0.065 4.406 4.340 0.002 0.000 0.208 64 L C 3.315 180.286 176.870 0.167 0.000 1.096 64 L CA 0.820 55.761 54.840 0.168 0.000 0.779 64 L CB -0.387 41.736 42.059 0.107 0.000 0.922 64 L HN 0.320 nan 8.230 nan 0.000 0.443 65 A N 0.355 123.227 122.820 0.086 0.000 1.898 65 A HA -0.209 4.112 4.320 0.002 0.000 0.216 65 A C 2.188 179.789 177.584 0.028 0.000 1.181 65 A CA 1.409 53.472 52.037 0.043 0.000 0.620 65 A CB -0.546 18.466 19.000 0.021 0.000 0.819 65 A HN 0.315 nan 8.150 nan 0.000 0.442 66 L N -1.236 120.015 121.223 0.048 0.000 2.017 66 L HA -0.091 4.250 4.340 0.002 0.000 0.208 66 L C 2.184 179.084 176.870 0.050 0.000 1.073 66 L CA 2.434 57.292 54.840 0.030 0.000 0.745 66 L CB -0.963 41.120 42.059 0.039 0.000 0.894 66 L HN 0.415 nan 8.230 nan 0.000 0.432 67 F N 0.987 120.934 119.950 -0.004 0.000 2.087 67 F HA -0.277 4.251 4.527 0.003 0.000 0.299 67 F C 2.530 178.330 175.800 -0.000 0.000 1.100 67 F CA 2.095 60.098 58.000 0.005 0.000 1.226 67 F CB -0.491 38.520 39.000 0.017 0.000 0.983 67 F HN 0.093 nan 8.300 nan 0.000 0.479 68 R N 0.100 120.397 120.500 -0.338 0.000 2.120 68 R HA -0.126 4.215 4.340 0.002 0.000 0.234 68 R C 2.190 178.306 176.300 -0.306 0.000 1.123 68 R CA 1.252 57.098 56.100 -0.424 0.000 0.975 68 R CB -0.310 29.893 30.300 -0.161 0.000 0.866 68 R HN 0.243 nan 8.270 nan 0.000 0.446 69 K N 0.758 121.042 120.400 -0.193 0.000 2.057 69 K HA -0.055 4.266 4.320 0.002 0.000 0.206 69 K C 2.078 178.576 176.600 -0.169 0.000 1.050 69 K CA 1.087 57.287 56.287 -0.145 0.000 0.935 69 K CB -0.161 32.280 32.500 -0.098 0.000 0.715 69 K HN 0.223 nan 8.250 nan 0.000 0.439 70 I N 0.952 121.410 120.570 -0.186 0.000 2.252 70 I HA -0.261 3.910 4.170 0.002 0.000 0.245 70 I C 2.326 178.326 176.117 -0.195 0.000 1.102 70 I CA 0.468 61.676 61.300 -0.153 0.000 1.385 70 I CB -0.221 37.737 38.000 -0.070 0.000 1.064 70 I HN 0.004 nan 8.210 nan 0.000 0.414 71 L N 1.299 122.292 121.223 -0.383 0.000 2.042 71 L HA -0.207 4.134 4.340 0.002 0.000 0.210 71 L C 2.541 179.297 176.870 -0.190 0.000 1.076 71 L CA 2.223 56.856 54.840 -0.346 0.000 0.749 71 L CB -0.774 40.904 42.059 -0.636 0.000 0.893 71 L HN 0.208 nan 8.230 nan 0.000 0.432 72 A N -0.951 121.756 122.820 -0.188 0.000 1.972 72 A HA -0.145 4.176 4.320 0.002 0.000 0.219 72 A C 2.310 179.841 177.584 -0.087 0.000 1.169 72 A CA 1.814 53.780 52.037 -0.118 0.000 0.635 72 A CB -0.741 18.193 19.000 -0.111 0.000 0.810 72 A HN 0.503 nan 8.150 nan 0.000 0.446 73 L N -1.456 119.711 121.223 -0.092 0.000 2.044 73 L HA -0.026 4.315 4.340 0.002 0.000 0.205 73 L C 0.155 176.997 176.870 -0.048 0.000 1.075 73 L CA 1.317 56.116 54.840 -0.068 0.000 0.747 73 L CB 0.084 42.096 42.059 -0.077 0.000 0.903 73 L HN 0.444 nan 8.230 nan 0.000 0.435 74 D N -2.636 117.737 120.400 -0.045 0.000 2.301 74 D HA 0.107 4.749 4.640 0.002 0.000 0.203 74 D C -2.231 174.067 176.300 -0.003 0.000 1.300 74 D CA -1.004 52.985 54.000 -0.018 0.000 0.899 74 D CB 1.249 42.046 40.800 -0.005 0.000 1.597 74 D HN -0.257 nan 8.370 nan 0.000 0.538 75 P HA -0.024 nan 4.420 nan 0.000 0.221 75 P C 0.353 177.700 177.300 0.078 0.000 1.145 75 P CA 0.836 63.961 63.100 0.042 0.000 0.795 75 P CB 0.332 32.055 31.700 0.039 0.000 0.775 76 D N -1.267 119.164 120.400 0.051 0.000 2.328 76 D HA 0.066 4.707 4.640 0.002 0.000 0.221 76 D C 0.495 176.813 176.300 0.029 0.000 1.072 76 D CA 0.109 54.138 54.000 0.049 0.000 0.850 76 D CB 0.088 40.905 40.800 0.029 0.000 0.922 76 D HN 0.235 nan 8.370 nan 0.000 0.516 77 L N 3.375 124.624 121.223 0.044 0.000 2.282 77 L HA 0.242 4.583 4.340 0.002 0.000 0.287 77 L C -2.317 174.591 176.870 0.063 0.000 1.075 77 L CA -1.591 53.278 54.840 0.048 0.000 0.839 77 L CB 0.976 43.072 42.059 0.061 0.000 1.219 77 L HN -0.277 nan 8.230 nan 0.000 0.434 78 P HA 0.093 nan 4.420 nan 0.000 0.271 78 P C -0.910 176.439 177.300 0.082 0.000 1.216 78 P CA -0.392 62.696 63.100 -0.019 0.000 0.771 78 P CB 1.255 32.681 31.700 -0.456 0.000 0.864 79 M N 4.396 124.109 119.600 0.188 0.000 2.253 79 M HA 0.471 4.952 4.480 0.002 0.000 0.314 79 M C -1.608 174.789 176.300 0.162 0.000 1.019 79 M CA -0.465 54.944 55.300 0.182 0.000 0.932 79 M CB 0.858 33.624 32.600 0.277 0.000 1.606 79 M HN 0.138 nan 8.290 nan 0.000 0.430 80 I N 5.952 126.597 120.570 0.124 0.000 2.354 80 I HA 0.380 4.551 4.170 0.002 0.000 0.292 80 I C -1.032 175.133 176.117 0.080 0.000 0.989 80 I CA -0.724 60.641 61.300 0.108 0.000 1.188 80 I CB 1.385 39.437 38.000 0.087 0.000 1.342 80 I HN 0.691 nan 8.210 nan 0.000 0.457 81 L N 6.851 128.127 121.223 0.088 0.000 2.275 81 L HA 0.433 4.774 4.340 0.002 0.000 0.288 81 L C -0.395 176.546 176.870 0.118 0.000 1.046 81 L CA -0.794 54.094 54.840 0.081 0.000 0.805 81 L CB 1.526 43.614 42.059 0.048 0.000 1.193 81 L HN 0.294 nan 8.230 nan 0.000 0.426 82 V N 2.443 122.405 119.914 0.080 0.000 2.383 82 V HA 0.418 4.539 4.120 0.002 0.000 0.275 82 V C 0.278 176.424 176.094 0.087 0.000 1.036 82 V CA -0.178 62.177 62.300 0.093 0.000 0.889 82 V CB 1.327 33.174 31.823 0.039 0.000 0.985 82 V HN 0.813 nan 8.190 nan 0.000 0.459 83 T N 3.648 118.272 114.554 0.116 0.000 2.909 83 T HA 0.678 5.030 4.350 0.002 0.000 0.299 83 T C 0.186 174.924 174.700 0.062 0.000 1.073 83 T CA 0.044 62.175 62.100 0.051 0.000 0.999 83 T CB 1.570 70.413 68.868 -0.042 0.000 1.098 83 T HN 0.907 nan 8.240 nan 0.000 0.477 84 G N 1.604 110.426 108.800 0.037 0.000 2.572 84 G HA2 0.208 4.169 3.960 0.002 0.000 0.261 84 G HA3 0.208 4.169 3.960 0.002 0.000 0.261 84 G C 0.856 175.786 174.900 0.051 0.000 1.197 84 G CA -0.193 44.945 45.100 0.064 0.000 0.870 84 G HN 0.968 nan 8.290 nan 0.000 0.548 85 H N 1.064 120.134 119.070 -0.000 0.000 2.353 85 H HA -0.162 4.395 4.556 0.002 0.000 0.298 85 H C 2.501 177.802 175.328 -0.045 0.000 1.103 85 H CA 2.182 58.221 56.048 -0.016 0.000 1.293 85 H CB -0.395 29.369 29.762 0.002 0.000 1.372 85 H HN 0.558 nan 8.280 nan 0.000 0.501 86 G N 0.080 108.894 108.800 0.023 0.000 2.448 86 G HA2 -0.200 3.762 3.960 0.002 0.000 0.219 86 G HA3 -0.200 3.762 3.960 0.002 0.000 0.219 86 G C 1.104 175.932 174.900 -0.119 0.000 1.127 86 G CA 0.838 45.911 45.100 -0.043 0.000 0.766 86 G HN 0.435 nan 8.290 nan 0.000 0.552 87 D N -0.049 120.278 120.400 -0.122 0.000 2.339 87 D HA 0.147 4.788 4.640 0.002 0.000 0.217 87 D C 2.276 178.427 176.300 -0.250 0.000 1.050 87 D CA -0.265 53.648 54.000 -0.145 0.000 0.856 87 D CB 0.326 41.068 40.800 -0.097 0.000 0.922 87 D HN 0.327 nan 8.370 nan 0.000 0.518 88 I N 1.552 121.914 120.570 -0.346 0.000 2.151 88 I HA -0.229 3.942 4.170 0.002 0.000 0.243 88 I C -0.596 175.252 176.117 -0.448 0.000 1.080 88 I CA 1.365 62.336 61.300 -0.548 0.000 1.339 88 I CB -1.191 36.473 38.000 -0.560 0.000 1.039 88 I HN -0.007 nan 8.210 nan 0.000 0.409 89 P HA -0.204 nan 4.420 nan 0.000 0.216 89 P C 1.903 179.096 177.300 -0.179 0.000 1.150 89 P CA 1.638 64.615 63.100 -0.205 0.000 0.843 89 P CB -0.035 31.577 31.700 -0.148 0.000 0.787 90 M N -1.271 118.225 119.600 -0.173 0.000 2.132 90 M HA -0.131 4.351 4.480 0.002 0.000 0.263 90 M C 1.992 178.196 176.300 -0.159 0.000 1.065 90 M CA 1.896 57.116 55.300 -0.133 0.000 1.122 90 M CB -0.471 32.066 32.600 -0.106 0.000 1.365 90 M HN -0.105 nan 8.290 nan 0.000 0.411 91 A N -0.647 122.031 122.820 -0.236 0.000 1.933 91 A HA -0.117 4.205 4.320 0.002 0.000 0.218 91 A C 2.028 179.493 177.584 -0.199 0.000 1.175 91 A CA 1.575 53.463 52.037 -0.248 0.000 0.628 91 A CB -0.938 17.820 19.000 -0.403 0.000 0.814 91 A HN 0.363 nan 8.150 nan 0.000 0.444 92 V N -0.128 119.648 119.914 -0.230 0.000 2.358 92 V HA -0.268 3.853 4.120 0.002 0.000 0.246 92 V C 2.738 178.785 176.094 -0.079 0.000 1.047 92 V CA 2.323 64.562 62.300 -0.101 0.000 1.035 92 V CB -0.693 31.071 31.823 -0.097 0.000 0.658 92 V HN 0.738 nan 8.190 nan 0.000 0.452 93 Q N 0.822 120.567 119.800 -0.093 0.000 2.124 93 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 93 Q C 2.078 178.036 176.000 -0.070 0.000 0.977 93 Q CA 2.231 57.996 55.803 -0.063 0.000 0.850 93 Q CB -0.565 28.140 28.738 -0.054 0.000 0.901 93 Q HN 0.582 nan 8.270 nan 0.000 0.429 94 A N 0.143 122.892 122.820 -0.119 0.000 1.933 94 A HA -0.112 4.209 4.320 0.002 0.000 0.218 94 A C 2.122 179.553 177.584 -0.256 0.000 1.175 94 A CA 1.389 53.302 52.037 -0.207 0.000 0.628 94 A CB -0.673 18.140 19.000 -0.312 0.000 0.814 94 A HN 0.491 nan 8.150 nan 0.000 0.444 95 I N -0.682 119.787 120.570 -0.169 0.000 2.226 95 I HA -0.303 3.868 4.170 0.002 0.000 0.245 95 I C 2.771 178.848 176.117 -0.066 0.000 1.100 95 I CA 1.767 62.992 61.300 -0.124 0.000 1.374 95 I CB -0.370 37.598 38.000 -0.054 0.000 1.057 95 I HN 0.524 nan 8.210 nan 0.000 0.413 96 Q N 0.750 120.525 119.800 -0.042 0.000 2.181 96 Q HA -0.243 4.098 4.340 0.002 0.000 0.205 96 Q C 0.881 176.894 176.000 0.021 0.000 0.980 96 Q CA 1.631 57.428 55.803 -0.010 0.000 0.862 96 Q CB 0.089 28.822 28.738 -0.008 0.000 0.905 96 Q HN 0.470 nan 8.270 nan 0.000 0.429 97 D N -1.814 118.604 120.400 0.030 0.000 2.328 97 D HA 0.129 4.770 4.640 0.002 0.000 0.221 97 D C 0.797 177.247 176.300 0.250 0.000 1.072 97 D CA 0.892 54.967 54.000 0.124 0.000 0.850 97 D CB 0.962 41.864 40.800 0.171 0.000 0.922 97 D HN 0.496 nan 8.370 nan 0.000 0.516 98 G N 0.144 109.045 108.800 0.168 0.000 2.296 98 G HA2 -0.111 3.850 3.960 0.002 0.000 0.188 98 G HA3 -0.111 3.850 3.960 0.002 0.000 0.188 98 G C 0.563 175.606 174.900 0.239 0.000 1.000 98 G CA -0.064 45.220 45.100 0.307 0.000 0.672 98 G HN 0.528 nan 8.290 nan 0.000 0.483 99 A N -0.411 122.230 122.820 -0.299 0.000 2.386 99 A HA 0.623 4.945 4.320 0.002 0.000 0.248 99 A C 0.706 178.258 177.584 -0.054 0.000 1.082 99 A CA 0.816 52.572 52.037 -0.469 0.000 0.789 99 A CB 0.453 18.968 19.000 -0.809 0.000 1.025 99 A HN 0.930 nan 8.150 nan 0.000 0.490 100 Y N 0.202 120.471 120.300 -0.050 0.000 2.269 100 Y HA 0.154 4.706 4.550 0.003 0.000 0.294 100 Y C 0.619 176.511 175.900 -0.013 0.000 1.120 100 Y CA 2.009 60.108 58.100 -0.003 0.000 1.159 100 Y CB 0.406 38.883 38.460 0.028 0.000 1.024 100 Y HN 0.825 nan 8.280 nan 0.000 0.532 101 D N -2.351 118.059 120.400 0.018 0.000 2.764 101 D HA 0.211 4.853 4.640 0.002 0.000 0.293 101 D C -1.875 174.469 176.300 0.073 0.000 1.287 101 D CA -0.448 53.523 54.000 -0.049 0.000 0.768 101 D CB 0.572 41.349 40.800 -0.039 0.000 1.288 101 D HN -0.117 nan 8.370 nan 0.000 0.426 102 F N -0.066 119.863 119.950 -0.035 0.000 2.613 102 F HA 0.801 5.329 4.527 0.002 0.000 0.314 102 F C -1.726 174.076 175.800 0.002 0.000 1.075 102 F CA -0.905 57.081 58.000 -0.022 0.000 0.945 102 F CB 1.147 40.121 39.000 -0.043 0.000 1.310 102 F HN 0.130 nan 8.300 nan 0.000 0.467 103 I N 2.572 123.261 120.570 0.199 0.000 2.545 103 I HA 0.601 4.773 4.170 0.002 0.000 0.292 103 I C -0.196 176.111 176.117 0.318 0.000 1.040 103 I CA -1.101 60.268 61.300 0.116 0.000 1.068 103 I CB 1.392 39.446 38.000 0.089 0.000 1.251 103 I HN 1.002 nan 8.210 nan 0.000 0.424 104 A N 7.050 130.045 122.820 0.292 0.000 2.327 104 A HA 0.565 4.886 4.320 0.002 0.000 0.283 104 A C 0.061 177.770 177.584 0.208 0.000 1.127 104 A CA -0.552 51.657 52.037 0.286 0.000 0.810 104 A CB 0.615 19.790 19.000 0.290 0.000 1.066 104 A HN 0.671 nan 8.150 nan 0.000 0.492 105 K N 2.124 122.632 120.400 0.180 0.000 2.098 105 K HA 0.452 4.774 4.320 0.002 0.000 0.258 105 K C -2.329 174.340 176.600 0.115 0.000 0.973 105 K CA -1.501 54.883 56.287 0.162 0.000 0.898 105 K CB 0.676 33.262 32.500 0.143 0.000 1.057 105 K HN 0.616 nan 8.250 nan 0.000 0.447 106 P HA 0.021 nan 4.420 nan 0.000 0.271 106 P C -0.513 176.832 177.300 0.075 0.000 1.216 106 P CA -0.313 62.832 63.100 0.076 0.000 0.776 106 P CB 0.195 31.895 31.700 -0.000 0.000 0.881 107 F N 0.966 120.937 119.950 0.035 0.000 2.518 107 F HA 0.481 5.010 4.527 0.003 0.000 0.359 107 F C -0.093 175.721 175.800 0.023 0.000 1.118 107 F CA -1.246 56.773 58.000 0.032 0.000 1.287 107 F CB 0.135 39.151 39.000 0.027 0.000 1.132 107 F HN 0.428 nan 8.300 nan 0.000 0.587 108 A N 4.030 126.848 122.820 -0.004 0.000 2.274 108 A HA 0.650 4.971 4.320 0.002 0.000 0.309 108 A C 1.067 178.685 177.584 0.056 0.000 1.226 108 A CA -0.255 51.728 52.037 -0.090 0.000 0.853 108 A CB 0.466 19.459 19.000 -0.011 0.000 1.146 108 A HN 1.396 nan 8.150 nan 0.000 0.518 109 A N 2.442 125.246 122.820 -0.027 0.000 1.892 109 A HA -0.206 4.116 4.320 0.002 0.000 0.218 109 A C 1.671 179.344 177.584 0.148 0.000 1.188 109 A CA 2.308 54.451 52.037 0.176 0.000 0.631 109 A CB -0.629 18.427 19.000 0.093 0.000 0.822 109 A HN 0.901 nan 8.150 nan 0.000 0.447 110 D N -0.606 119.841 120.400 0.078 0.000 2.144 110 D HA -0.179 4.462 4.640 0.002 0.000 0.200 110 D C 1.804 178.146 176.300 0.070 0.000 0.978 110 D CA 1.128 55.169 54.000 0.069 0.000 0.833 110 D CB -0.528 40.297 40.800 0.041 0.000 0.961 110 D HN 0.338 nan 8.370 nan 0.000 0.470 111 R N -0.151 120.390 120.500 0.068 0.000 2.092 111 R HA 0.012 4.354 4.340 0.002 0.000 0.231 111 R C 2.378 178.715 176.300 0.062 0.000 1.119 111 R CA 0.460 56.590 56.100 0.050 0.000 0.970 111 R CB -1.091 29.233 30.300 0.040 0.000 0.864 111 R HN 0.310 nan 8.270 nan 0.000 0.440 112 L N 0.879 122.169 121.223 0.113 0.000 2.017 112 L HA -0.119 4.223 4.340 0.002 0.000 0.208 112 L C 2.157 179.043 176.870 0.026 0.000 1.073 112 L CA 1.556 56.442 54.840 0.076 0.000 0.745 112 L CB -0.539 41.596 42.059 0.125 0.000 0.894 112 L HN -0.144 nan 8.230 nan 0.000 0.432 113 V N -0.255 119.701 119.914 0.070 0.000 2.343 113 V HA -0.307 3.814 4.120 0.002 0.000 0.247 113 V C 2.608 178.769 176.094 0.112 0.000 1.051 113 V CA 2.064 64.421 62.300 0.096 0.000 1.036 113 V CB -0.654 31.253 31.823 0.140 0.000 0.654 113 V HN 0.575 nan 8.190 nan 0.000 0.451 114 Q N -0.522 119.329 119.800 0.085 0.000 2.084 114 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 114 Q C 2.546 178.591 176.000 0.075 0.000 0.978 114 Q CA 1.913 57.762 55.803 0.078 0.000 0.844 114 Q CB -0.361 28.406 28.738 0.048 0.000 0.898 114 Q HN 0.607 nan 8.270 nan 0.000 0.426 115 S N 0.276 116.005 115.700 0.047 0.000 2.368 115 S HA -0.162 4.309 4.470 0.002 0.000 0.225 115 S C 2.020 176.664 174.600 0.072 0.000 1.030 115 S CA 1.132 59.362 58.200 0.051 0.000 0.999 115 S CB -0.197 63.007 63.200 0.007 0.000 0.844 115 S HN 0.444 nan 8.310 nan 0.000 0.459 116 A N 1.483 124.310 122.820 0.012 0.000 1.902 116 A HA -0.030 4.291 4.320 0.002 0.000 0.217 116 A C 2.257 179.940 177.584 0.165 0.000 1.181 116 A CA 1.356 53.359 52.037 -0.056 0.000 0.623 116 A CB -0.582 18.143 19.000 -0.459 0.000 0.818 116 A HN 0.608 nan 8.150 nan 0.000 0.443 117 R N -1.115 119.553 120.500 0.279 0.000 2.092 117 R HA -0.088 4.253 4.340 0.002 0.000 0.231 117 R C 2.516 178.912 176.300 0.161 0.000 1.119 117 R CA 1.506 57.787 56.100 0.302 0.000 0.970 117 R CB -0.249 30.185 30.300 0.222 0.000 0.864 117 R HN 0.585 nan 8.270 nan 0.000 0.440 118 R N 0.533 121.117 120.500 0.140 0.000 2.066 118 R HA -0.087 4.254 4.340 0.002 0.000 0.232 118 R C 2.145 178.509 176.300 0.107 0.000 1.131 118 R CA 1.510 57.695 56.100 0.142 0.000 0.955 118 R CB -0.216 30.194 30.300 0.183 0.000 0.851 118 R HN 0.205 nan 8.270 nan 0.000 0.432 119 A N 0.926 123.779 122.820 0.056 0.000 1.902 119 A HA -0.178 4.144 4.320 0.002 0.000 0.217 119 A C 2.073 179.533 177.584 -0.206 0.000 1.181 119 A CA 1.512 53.363 52.037 -0.310 0.000 0.623 119 A CB -0.555 18.302 19.000 -0.239 0.000 0.818 119 A HN 0.438 nan 8.150 nan 0.000 0.443 120 E N 0.281 120.475 120.200 -0.011 0.000 2.106 120 E HA -0.172 4.179 4.350 0.002 0.000 0.192 120 E C 1.638 178.228 176.600 -0.018 0.000 0.984 120 E CA 1.000 57.417 56.400 0.029 0.000 0.806 120 E CB -0.129 29.698 29.700 0.211 0.000 0.750 120 E HN 0.426 nan 8.360 nan 0.000 0.458 121 K N 0.968 121.368 120.400 -0.001 0.000 2.097 121 K HA -0.129 4.192 4.320 0.002 0.000 0.206 121 K C 2.089 178.673 176.600 -0.028 0.000 1.049 121 K CA 0.656 56.937 56.287 -0.009 0.000 0.933 121 K CB -0.341 32.169 32.500 0.017 0.000 0.717 121 K HN 0.032 nan 8.250 nan 0.000 0.442 122 K N 1.634 122.002 120.400 -0.054 0.000 2.002 122 K HA -0.179 4.142 4.320 0.002 0.000 0.209 122 K C 2.161 178.711 176.600 -0.084 0.000 1.048 122 K CA 1.350 57.597 56.287 -0.066 0.000 0.930 122 K CB -0.089 32.312 32.500 -0.164 0.000 0.714 122 K HN -0.124 nan 8.250 nan 0.000 0.438 123 R N 1.412 121.836 120.500 -0.126 0.000 2.096 123 R HA -0.066 4.276 4.340 0.002 0.000 0.235 123 R C 2.428 178.682 176.300 -0.077 0.000 1.127 123 R CA 1.788 57.827 56.100 -0.101 0.000 0.968 123 R CB -0.502 29.728 30.300 -0.117 0.000 0.861 123 R HN 0.266 nan 8.270 nan 0.000 0.440 124 R N -0.229 120.229 120.500 -0.070 0.000 2.081 124 R HA -0.066 4.276 4.340 0.002 0.000 0.235 124 R C 2.183 178.457 176.300 -0.043 0.000 1.131 124 R CA 1.709 57.773 56.100 -0.060 0.000 0.960 124 R CB -0.356 29.912 30.300 -0.054 0.000 0.856 124 R HN 0.274 nan 8.270 nan 0.000 0.436 125 L N -0.029 121.175 121.223 -0.031 0.000 2.046 125 L HA -0.180 4.161 4.340 0.002 0.000 0.208 125 L C 2.393 179.253 176.870 -0.017 0.000 1.077 125 L CA 0.976 55.805 54.840 -0.018 0.000 0.747 125 L CB -0.361 41.695 42.059 -0.005 0.000 0.896 125 L HN 0.097 nan 8.230 nan 0.000 0.432 126 V N -0.579 119.322 119.914 -0.022 0.000 2.295 126 V HA -0.299 3.823 4.120 0.002 0.000 0.246 126 V C 2.556 178.637 176.094 -0.021 0.000 1.049 126 V CA 1.574 63.864 62.300 -0.017 0.000 1.024 126 V CB -0.400 31.412 31.823 -0.018 0.000 0.648 126 V HN 0.372 nan 8.190 nan 0.000 0.447 127 M N -0.688 118.891 119.600 -0.034 0.000 2.175 127 M HA -0.123 4.359 4.480 0.002 0.000 0.264 127 M C 2.092 178.374 176.300 -0.029 0.000 1.063 127 M CA 1.413 56.692 55.300 -0.036 0.000 1.119 127 M CB -1.218 31.349 32.600 -0.055 0.000 1.377 127 M HN 0.435 nan 8.290 nan 0.000 0.415 128 E N 0.022 120.206 120.200 -0.027 0.000 2.107 128 E HA -0.120 4.231 4.350 0.002 0.000 0.191 128 E C 1.930 178.521 176.600 -0.015 0.000 0.982 128 E CA 0.590 56.977 56.400 -0.022 0.000 0.809 128 E CB -0.034 29.653 29.700 -0.021 0.000 0.756 128 E HN 0.551 nan 8.360 nan 0.000 0.459 129 N N 0.628 119.321 118.700 -0.012 0.000 2.084 129 N HA -0.158 4.583 4.740 0.002 0.000 0.190 129 N C 1.887 177.393 175.510 -0.007 0.000 1.030 129 N CA 0.894 53.940 53.050 -0.007 0.000 0.849 129 N CB 0.048 38.533 38.487 -0.003 0.000 1.012 129 N HN 0.087 nan 8.380 nan 0.000 0.423 130 R N 0.292 120.787 120.500 -0.009 0.000 2.091 130 R HA -0.070 4.271 4.340 0.002 0.000 0.238 130 R C 2.469 178.764 176.300 -0.009 0.000 1.136 130 R CA 1.091 57.187 56.100 -0.008 0.000 0.959 130 R CB -0.381 29.913 30.300 -0.010 0.000 0.856 130 R HN 0.109 nan 8.270 nan 0.000 0.437 131 S N 0.757 116.450 115.700 -0.012 0.000 2.355 131 S HA -0.054 4.418 4.470 0.002 0.000 0.222 131 S C 1.950 176.545 174.600 -0.009 0.000 1.031 131 S CA 0.936 59.130 58.200 -0.011 0.000 0.993 131 S CB -0.102 63.089 63.200 -0.015 0.000 0.859 131 S HN 0.190 nan 8.310 nan 0.000 0.453 132 L N 0.802 122.020 121.223 -0.009 0.000 2.046 132 L HA -0.075 4.266 4.340 0.002 0.000 0.208 132 L C 2.926 179.793 176.870 -0.005 0.000 1.077 132 L CA 1.336 56.172 54.840 -0.007 0.000 0.747 132 L CB -0.441 41.614 42.059 -0.006 0.000 0.896 132 L HN 0.261 nan 8.230 nan 0.000 0.432 133 R N -0.341 120.157 120.500 -0.004 0.000 2.081 133 R HA -0.129 4.213 4.340 0.002 0.000 0.235 133 R C 2.457 178.755 176.300 -0.003 0.000 1.131 133 R CA 1.255 57.353 56.100 -0.003 0.000 0.960 133 R CB -0.222 30.076 30.300 -0.002 0.000 0.856 133 R HN 0.333 nan 8.270 nan 0.000 0.436 134 R N -0.045 120.453 120.500 -0.004 0.000 2.096 134 R HA -0.071 4.271 4.340 0.002 0.000 0.235 134 R C 2.244 178.542 176.300 -0.004 0.000 1.127 134 R CA 1.280 57.378 56.100 -0.004 0.000 0.968 134 R CB -0.239 30.059 30.300 -0.005 0.000 0.861 134 R HN 0.203 nan 8.270 nan 0.000 0.440 135 A N 1.107 123.925 122.820 -0.004 0.000 1.898 135 A HA -0.045 4.276 4.320 0.002 0.000 0.216 135 A C 2.342 179.924 177.584 -0.003 0.000 1.181 135 A CA 1.475 53.509 52.037 -0.004 0.000 0.620 135 A CB -0.469 18.528 19.000 -0.005 0.000 0.819 135 A HN 0.370 nan 8.150 nan 0.000 0.442 136 A N -0.645 122.173 122.820 -0.003 0.000 1.933 136 A HA -0.136 4.186 4.320 0.002 0.000 0.218 136 A C 2.018 179.601 177.584 -0.002 0.000 1.175 136 A CA 1.693 53.729 52.037 -0.002 0.000 0.628 136 A CB -0.382 18.617 19.000 -0.002 0.000 0.814 136 A HN 0.424 nan 8.150 nan 0.000 0.444 137 E N -0.085 120.114 120.200 -0.002 0.000 2.072 137 E HA -0.096 4.255 4.350 0.002 0.000 0.191 137 E C 2.399 178.998 176.600 -0.002 0.000 0.985 137 E CA 1.187 57.586 56.400 -0.002 0.000 0.801 137 E CB -0.491 29.208 29.700 -0.002 0.000 0.750 137 E HN 0.522 nan 8.360 nan 0.000 0.452 138 A N 1.393 124.212 122.820 -0.002 0.000 1.877 138 A HA -0.135 4.186 4.320 0.002 0.000 0.216 138 A C 2.426 180.009 177.584 -0.002 0.000 1.186 138 A CA 2.294 54.330 52.037 -0.002 0.000 0.620 138 A CB -0.693 18.305 19.000 -0.002 0.000 0.822 138 A HN 0.282 nan 8.150 nan 0.000 0.443 139 A N -0.824 121.995 122.820 -0.002 0.000 1.883 139 A HA -0.144 4.177 4.320 0.002 0.000 0.217 139 A C 2.509 180.092 177.584 -0.001 0.000 1.186 139 A CA 2.324 54.360 52.037 -0.002 0.000 0.624 139 A CB -1.142 17.857 19.000 -0.002 0.000 0.822 139 A HN 0.604 nan 8.150 nan 0.000 0.444 140 S N -0.896 114.803 115.700 -0.001 0.000 2.383 140 S HA -0.193 4.279 4.470 0.002 0.000 0.229 140 S C 1.990 176.589 174.600 -0.001 0.000 1.030 140 S CA 1.707 59.907 58.200 -0.001 0.000 1.002 140 S CB -0.377 62.822 63.200 -0.001 0.000 0.829 140 S HN 0.535 nan 8.310 nan 0.000 0.467 141 E N 0.568 120.767 120.200 -0.001 0.000 2.072 141 E HA -0.014 4.337 4.350 0.002 0.000 0.191 141 E C 2.256 178.855 176.600 -0.001 0.000 0.985 141 E CA 1.096 57.495 56.400 -0.001 0.000 0.801 141 E CB -1.155 28.544 29.700 -0.001 0.000 0.750 141 E HN 0.601 nan 8.360 nan 0.000 0.452 142 G N 1.424 110.223 108.800 -0.001 0.000 2.433 142 G HA2 -0.231 3.731 3.960 0.002 0.000 0.216 142 G HA3 -0.231 3.731 3.960 0.002 0.000 0.216 142 G C 1.776 176.675 174.900 -0.001 0.000 1.186 142 G CA 0.800 45.899 45.100 -0.001 0.000 0.779 142 G HN 0.187 nan 8.290 nan 0.000 0.543 143 L N 0.986 122.208 121.223 -0.001 0.000 2.012 143 L HA -0.092 4.250 4.340 0.002 0.000 0.210 143 L C 3.538 180.407 176.870 -0.001 0.000 1.073 143 L CA 2.007 56.847 54.840 -0.001 0.000 0.748 143 L CB -0.846 41.213 42.059 -0.001 0.000 0.891 143 L HN 0.400 nan 8.230 nan 0.000 0.431 144 K N 0.523 120.923 120.400 -0.001 0.000 2.020 144 K HA -0.197 4.124 4.320 0.002 0.000 0.212 144 K C 2.299 178.899 176.600 -0.001 0.000 1.050 144 K CA 2.585 58.872 56.287 -0.001 0.000 0.929 144 K CB -1.958 30.542 32.500 -0.001 0.000 0.714 144 K HN 0.320 nan 8.250 nan 0.000 0.443 145 L N 0.361 121.584 121.223 -0.001 0.000 1.989 145 L HA 0.280 4.621 4.340 0.002 0.000 0.211 145 L C 3.100 179.970 176.870 -0.001 0.000 1.071 145 L CA 3.223 58.062 54.840 -0.001 0.000 0.749 145 L CB -2.013 40.046 42.059 -0.001 0.000 0.890 145 L HN 0.811 nan 8.230 nan 0.000 0.431 146 A N -0.244 122.576 122.820 -0.001 0.000 1.884 146 A HA 0.180 4.501 4.320 0.002 0.000 0.219 146 A C 1.981 179.565 177.584 -0.001 0.000 1.197 146 A CA 2.194 54.230 52.037 -0.001 0.000 0.637 146 A CB -1.132 17.867 19.000 -0.001 0.000 0.827 146 A HN 1.847 nan 8.150 nan 0.000 0.450 147 A N 0.000 122.820 122.820 -0.001 0.000 2.254 147 A HA 0.000 4.321 4.320 0.002 0.000 0.244 147 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 147 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486