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 1h33_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPDDPLVING EIEIVTRAPT PAHLADRFDE IRSGWTFRTD DTQALEMDDF DATA SEQUENCE ENSGMVFVEE ARAVWDRPEG TEGKACADCH GAVDDGMYGL RAVYPKYVES DATA SEQUENCE AGKVRTVEQM INACRTSRMG APEWDYIGPD MTAMVALIAS VSRGMPVSVA DATA SEQUENCE IDGPAQSTWE KGREIYYTRY GQLDLSCASC HEQYFDHYIR ADHLSQGQIN DATA SEQUENCE GFPSYRLKNA RLNAVHDRFR GXIRDTRGVP FAVGSPEFVA LELYVASRGN DATA SEQUENCE GLSVEGPSVR N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.800 174.900 -0.166 0.000 0.946 1 G CA 0.000 45.023 45.100 -0.129 0.000 0.502 2 P HA 0.031 nan 4.420 nan 0.000 0.220 2 P C 0.313 177.584 177.300 -0.049 0.000 1.148 2 P CA 1.114 64.122 63.100 -0.154 0.000 0.803 2 P CB 0.404 31.994 31.700 -0.182 0.000 0.782 3 D N -0.606 119.790 120.400 -0.007 0.000 2.402 3 D HA 0.078 4.715 4.640 -0.004 0.000 0.216 3 D C 0.073 176.427 176.300 0.090 0.000 1.128 3 D CA 0.108 54.132 54.000 0.040 0.000 0.833 3 D CB 0.087 40.898 40.800 0.018 0.000 0.971 3 D HN 0.155 nan 8.370 nan 0.000 0.503 4 D N 1.813 122.295 120.400 0.138 0.000 2.313 4 D HA 0.187 4.825 4.640 -0.004 0.000 0.247 4 D C -1.957 174.522 176.300 0.298 0.000 1.094 4 D CA -1.208 52.908 54.000 0.194 0.000 0.925 4 D CB 0.991 41.907 40.800 0.195 0.000 1.188 4 D HN 0.015 nan 8.370 nan 0.000 0.430 5 P HA 0.176 nan 4.420 nan 0.000 0.279 5 P C -0.632 176.653 177.300 -0.026 0.000 1.239 5 P CA -0.664 62.472 63.100 0.061 0.000 0.789 5 P CB 0.846 32.560 31.700 0.022 0.000 0.933 6 L N 4.759 125.766 121.223 -0.360 0.000 2.265 6 L HA 0.401 4.739 4.340 -0.004 0.000 0.289 6 L C -0.928 175.746 176.870 -0.328 0.000 1.033 6 L CA -0.428 54.028 54.840 -0.640 0.000 0.814 6 L CB 0.989 42.245 42.059 -1.339 0.000 1.203 6 L HN 0.077 nan 8.230 nan 0.000 0.423 7 V N 6.661 126.458 119.914 -0.196 0.000 2.604 7 V HA 0.508 4.626 4.120 -0.004 0.000 0.305 7 V C -0.020 176.005 176.094 -0.115 0.000 1.043 7 V CA -0.546 61.675 62.300 -0.131 0.000 0.888 7 V CB 1.991 33.773 31.823 -0.068 0.000 0.995 7 V HN 0.611 nan 8.190 nan 0.000 0.429 8 I N 4.619 125.120 120.570 -0.114 0.000 2.377 8 I HA 0.446 4.614 4.170 -0.004 0.000 0.293 8 I C 0.449 176.517 176.117 -0.081 0.000 0.987 8 I CA -0.487 60.753 61.300 -0.100 0.000 1.185 8 I CB 1.461 39.388 38.000 -0.121 0.000 1.341 8 I HN 0.717 nan 8.210 nan 0.000 0.455 9 N N 4.406 123.063 118.700 -0.071 0.000 2.713 9 N HA -0.206 4.532 4.740 -0.004 0.000 0.251 9 N C 0.985 176.473 175.510 -0.036 0.000 1.117 9 N CA 1.321 54.329 53.050 -0.069 0.000 0.770 9 N CB -1.249 37.168 38.487 -0.116 0.000 1.137 9 N HN 1.164 nan 8.380 nan 0.000 0.566 10 G N -0.736 108.049 108.800 -0.026 0.000 2.155 10 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.257 10 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.257 10 G C 0.606 175.491 174.900 -0.025 0.000 0.983 10 G CA 1.120 46.210 45.100 -0.016 0.000 0.676 10 G HN 0.623 nan 8.290 nan 0.000 0.528 11 E N -1.329 118.847 120.200 -0.040 0.000 2.489 11 E HA 0.298 4.646 4.350 -0.004 0.000 0.208 11 E C 0.540 177.113 176.600 -0.044 0.000 0.814 11 E CA -0.099 56.278 56.400 -0.039 0.000 1.348 11 E CB 0.833 30.508 29.700 -0.042 0.000 1.334 11 E HN 0.491 nan 8.360 nan 0.000 0.672 12 I N 2.895 123.429 120.570 -0.059 0.000 2.355 12 I HA 0.197 4.364 4.170 -0.004 0.000 0.288 12 I C -0.862 175.206 176.117 -0.082 0.000 0.999 12 I CA -0.805 60.457 61.300 -0.064 0.000 1.163 12 I CB 1.441 39.397 38.000 -0.074 0.000 1.316 12 I HN -0.133 nan 8.210 nan 0.000 0.454 13 E N 6.690 126.847 120.200 -0.071 0.000 2.290 13 E HA 0.341 4.689 4.350 -0.004 0.000 0.277 13 E C -0.679 175.858 176.600 -0.104 0.000 1.035 13 E CA -0.133 56.218 56.400 -0.082 0.000 0.873 13 E CB 0.770 30.437 29.700 -0.056 0.000 1.029 13 E HN 0.278 nan 8.360 nan 0.000 0.419 14 I N 3.323 123.803 120.570 -0.151 0.000 2.362 14 I HA 0.162 4.329 4.170 -0.004 0.000 0.289 14 I C -0.344 175.684 176.117 -0.147 0.000 0.994 14 I CA -1.044 60.155 61.300 -0.169 0.000 1.158 14 I CB 1.407 39.247 38.000 -0.267 0.000 1.315 14 I HN 0.268 nan 8.210 nan 0.000 0.451 15 V N 6.760 126.616 119.914 -0.098 0.000 2.415 15 V HA 0.083 4.201 4.120 -0.004 0.000 0.267 15 V C 1.436 177.491 176.094 -0.065 0.000 1.042 15 V CA 0.205 62.464 62.300 -0.069 0.000 1.000 15 V CB 0.416 32.212 31.823 -0.044 0.000 1.015 15 V HN 0.945 nan 8.190 nan 0.000 0.478 16 T N 2.198 116.719 114.554 -0.055 0.000 3.023 16 T HA 0.307 4.655 4.350 -0.004 0.000 0.253 16 T C 0.598 175.314 174.700 0.027 0.000 1.038 16 T CA -0.148 61.949 62.100 -0.005 0.000 0.962 16 T CB 0.250 69.137 68.868 0.033 0.000 1.018 16 T HN 0.539 nan 8.240 nan 0.000 0.521 17 R N 0.394 120.898 120.500 0.006 0.000 2.564 17 R HA 0.798 5.136 4.340 -0.004 0.000 0.284 17 R C -1.493 174.801 176.300 -0.010 0.000 1.031 17 R CA -0.652 55.447 56.100 -0.002 0.000 0.904 17 R CB 2.378 32.680 30.300 0.004 0.000 1.199 17 R HN 0.288 nan 8.270 nan 0.000 0.443 18 A N 3.413 126.222 122.820 -0.017 0.000 2.587 18 A HA 0.741 5.058 4.320 -0.004 0.000 0.293 18 A C -2.837 174.740 177.584 -0.012 0.000 1.087 18 A CA -1.837 50.192 52.037 -0.014 0.000 0.692 18 A CB 1.708 20.698 19.000 -0.017 0.000 1.291 18 A HN 0.376 nan 8.150 nan 0.000 0.407 19 P HA 0.250 nan 4.420 nan 0.000 0.269 19 P C -0.209 177.089 177.300 -0.004 0.000 1.209 19 P CA 0.344 63.445 63.100 0.001 0.000 0.776 19 P CB 0.436 32.137 31.700 0.001 0.000 0.876 20 T N 4.618 119.176 114.554 0.008 0.000 2.888 20 T HA 0.167 4.515 4.350 -0.004 0.000 0.301 20 T C -2.029 172.647 174.700 -0.040 0.000 1.001 20 T CA -0.718 61.385 62.100 0.004 0.000 1.147 20 T CB -0.513 68.386 68.868 0.052 0.000 0.931 20 T HN 0.301 nan 8.240 nan 0.000 0.541 21 P HA 0.098 nan 4.420 nan 0.000 0.265 21 P C 0.566 177.766 177.300 -0.168 0.000 1.187 21 P CA -0.097 62.923 63.100 -0.134 0.000 0.766 21 P CB 0.371 31.924 31.700 -0.246 0.000 0.820 22 A N 3.402 126.188 122.820 -0.057 0.000 1.917 22 A HA -0.262 4.056 4.320 -0.004 0.000 0.219 22 A C 1.818 179.405 177.584 0.005 0.000 1.182 22 A CA 2.324 54.352 52.037 -0.015 0.000 0.633 22 A CB -1.761 17.250 19.000 0.019 0.000 0.819 22 A HN 0.845 nan 8.150 nan 0.000 0.448 23 H N -2.502 116.615 119.070 0.078 0.000 2.521 23 H HA 0.171 4.725 4.556 -0.004 0.000 0.286 23 H C 1.228 176.667 175.328 0.185 0.000 1.034 23 H CA 1.347 57.492 56.048 0.162 0.000 1.278 23 H CB -0.146 29.776 29.762 0.267 0.000 1.386 23 H HN 0.342 nan 8.280 nan 0.000 0.567 24 L N -0.223 120.825 121.223 -0.291 0.000 2.766 24 L HA 0.537 4.875 4.340 -0.004 0.000 0.242 24 L C 1.987 178.813 176.870 -0.072 0.000 1.136 24 L CA 0.603 55.358 54.840 -0.141 0.000 0.933 24 L CB -0.322 41.586 42.059 -0.251 0.000 1.241 24 L HN 0.359 nan 8.230 nan 0.000 0.522 25 A N -0.738 122.052 122.820 -0.049 0.000 2.024 25 A HA -0.180 4.137 4.320 -0.004 0.000 0.220 25 A C 1.750 179.333 177.584 -0.002 0.000 1.164 25 A CA 1.816 53.847 52.037 -0.010 0.000 0.643 25 A CB -0.438 18.561 19.000 -0.002 0.000 0.806 25 A HN 0.469 nan 8.150 nan 0.000 0.451 26 D N -0.753 119.639 120.400 -0.013 0.000 2.309 26 D HA -0.086 4.552 4.640 -0.004 0.000 0.212 26 D C 1.815 178.087 176.300 -0.046 0.000 0.968 26 D CA 0.725 54.714 54.000 -0.019 0.000 0.882 26 D CB -0.025 40.761 40.800 -0.023 0.000 0.918 26 D HN 0.305 nan 8.370 nan 0.000 0.503 27 R N -0.865 119.568 120.500 -0.112 0.000 2.250 27 R HA 0.191 4.529 4.340 -0.004 0.000 0.194 27 R C -0.020 176.072 176.300 -0.346 0.000 0.927 27 R CA 0.128 56.061 56.100 -0.277 0.000 1.052 27 R CB 0.382 30.406 30.300 -0.460 0.000 1.055 27 R HN 0.079 nan 8.270 nan 0.000 0.537 28 F N 0.228 120.197 119.950 0.032 0.000 2.578 28 F HA 0.316 4.841 4.527 -0.003 0.000 0.311 28 F C 0.870 176.685 175.800 0.025 0.000 1.094 28 F CA -1.631 56.379 58.000 0.016 0.000 0.923 28 F CB 1.725 40.671 39.000 -0.091 0.000 1.230 28 F HN -0.271 nan 8.300 nan 0.000 0.450 29 D N 0.653 121.223 120.400 0.283 0.000 2.234 29 D HA -0.030 4.608 4.640 -0.004 0.000 0.205 29 D C 0.293 176.661 176.300 0.114 0.000 0.962 29 D CA 1.138 55.238 54.000 0.167 0.000 0.855 29 D CB 0.410 41.305 40.800 0.158 0.000 0.951 29 D HN 0.777 nan 8.370 nan 0.000 0.500 30 E N -0.189 120.065 120.200 0.089 0.000 2.416 30 E HA 0.390 4.738 4.350 -0.004 0.000 0.280 30 E C -0.837 175.701 176.600 -0.104 0.000 1.055 30 E CA -0.932 55.477 56.400 0.015 0.000 0.825 30 E CB 1.395 31.099 29.700 0.007 0.000 1.312 30 E HN 0.002 nan 8.360 nan 0.000 0.452 31 I N -1.357 119.146 120.570 -0.112 0.000 2.577 31 I HA 0.708 4.876 4.170 -0.004 0.000 0.305 31 I C -0.512 175.525 176.117 -0.134 0.000 0.986 31 I CA -1.085 60.085 61.300 -0.217 0.000 1.189 31 I CB 1.573 39.493 38.000 -0.134 0.000 1.355 31 I HN 0.419 nan 8.210 nan 0.000 0.476 32 R N 2.675 123.101 120.500 -0.124 0.000 2.673 32 R HA 0.411 4.749 4.340 -0.004 0.000 0.281 32 R C -0.782 175.579 176.300 0.102 0.000 0.991 32 R CA -0.815 55.289 56.100 0.008 0.000 0.896 32 R CB 2.230 32.554 30.300 0.040 0.000 1.201 32 R HN 0.836 nan 8.270 nan 0.000 0.457 33 S N 0.483 116.264 115.700 0.134 0.000 2.573 33 S HA 0.049 4.517 4.470 -0.004 0.000 0.277 33 S C 1.527 176.327 174.600 0.333 0.000 1.346 33 S CA 0.298 58.614 58.200 0.193 0.000 1.034 33 S CB 0.934 64.253 63.200 0.197 0.000 0.879 33 S HN 0.764 nan 8.310 nan 0.000 0.528 34 G N 2.750 111.720 108.800 0.283 0.000 2.479 34 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.220 34 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.220 34 G C 1.035 176.170 174.900 0.391 0.000 1.115 34 G CA 0.713 46.004 45.100 0.318 0.000 0.757 34 G HN 0.930 nan 8.290 nan 0.000 0.560 35 W N 2.363 123.748 121.300 0.142 0.000 2.374 35 W HA -0.162 4.496 4.660 -0.004 0.000 0.288 35 W C 2.659 179.232 176.519 0.091 0.000 1.218 35 W CA 2.320 59.724 57.345 0.099 0.000 1.245 35 W CB -0.125 29.366 29.460 0.051 0.000 1.126 35 W HN 0.181 nan 8.180 nan 0.000 0.545 36 T N -2.704 112.015 114.554 0.274 0.000 3.113 36 T HA -0.099 4.248 4.350 -0.004 0.000 0.263 36 T C 1.073 175.576 174.700 -0.329 0.000 1.143 36 T CA 0.657 62.709 62.100 -0.079 0.000 1.090 36 T CB -0.809 67.984 68.868 -0.126 0.000 0.922 36 T HN 0.126 nan 8.240 nan 0.000 0.521 37 F N 0.887 120.799 119.950 -0.064 0.000 2.678 37 F HA 0.446 4.971 4.527 -0.003 0.000 0.305 37 F C 1.182 177.002 175.800 0.034 0.000 1.090 37 F CA -0.861 57.093 58.000 -0.077 0.000 1.272 37 F CB 0.299 39.149 39.000 -0.250 0.000 1.060 37 F HN -0.134 nan 8.300 nan 0.000 0.576 38 R N 0.486 121.009 120.500 0.040 0.000 2.532 38 R HA 0.357 4.695 4.340 -0.004 0.000 0.272 38 R C 0.537 176.786 176.300 -0.084 0.000 1.032 38 R CA -0.245 55.850 56.100 -0.008 0.000 1.089 38 R CB 0.342 30.580 30.300 -0.103 0.000 1.098 38 R HN 0.083 nan 8.270 nan 0.000 0.526 39 T N -1.627 112.910 114.554 -0.027 0.000 2.802 39 T HA 0.013 4.361 4.350 -0.004 0.000 0.305 39 T C 0.741 175.373 174.700 -0.114 0.000 1.053 39 T CA -0.579 61.492 62.100 -0.048 0.000 1.058 39 T CB 0.522 69.387 68.868 -0.005 0.000 0.988 39 T HN 0.320 nan 8.240 nan 0.000 0.539 40 D N 0.960 121.304 120.400 -0.094 0.000 2.149 40 D HA -0.111 4.527 4.640 -0.004 0.000 0.198 40 D C 1.933 178.204 176.300 -0.049 0.000 0.990 40 D CA 1.585 55.528 54.000 -0.095 0.000 0.839 40 D CB -0.335 40.435 40.800 -0.050 0.000 0.948 40 D HN 0.841 nan 8.370 nan 0.000 0.460 41 D N -0.398 119.989 120.400 -0.021 0.000 2.117 41 D HA -0.107 4.531 4.640 -0.004 0.000 0.198 41 D C 1.722 178.035 176.300 0.022 0.000 0.982 41 D CA 1.219 55.224 54.000 0.009 0.000 0.828 41 D CB -0.989 39.820 40.800 0.015 0.000 0.967 41 D HN 0.086 nan 8.370 nan 0.000 0.464 42 T N 0.451 115.007 114.554 0.005 0.000 2.857 42 T HA -0.095 4.253 4.350 -0.004 0.000 0.266 42 T C 1.976 176.694 174.700 0.031 0.000 1.048 42 T CA 1.034 63.151 62.100 0.028 0.000 1.139 42 T CB -0.174 68.706 68.868 0.020 0.000 0.874 42 T HN 0.240 nan 8.240 nan 0.000 0.455 43 Q N 0.675 120.422 119.800 -0.088 0.000 2.135 43 Q HA -0.083 4.255 4.340 -0.004 0.000 0.204 43 Q C 2.623 178.789 176.000 0.277 0.000 0.981 43 Q CA 1.440 57.176 55.803 -0.111 0.000 0.856 43 Q CB -0.294 28.115 28.738 -0.547 0.000 0.902 43 Q HN 0.547 nan 8.270 nan 0.000 0.425 44 A N 0.590 123.501 122.820 0.151 0.000 2.015 44 A HA -0.111 4.207 4.320 -0.004 0.000 0.219 44 A C 1.961 179.639 177.584 0.156 0.000 1.163 44 A CA 0.811 52.947 52.037 0.165 0.000 0.646 44 A CB -0.456 18.603 19.000 0.097 0.000 0.806 44 A HN 0.291 nan 8.150 nan 0.000 0.448 45 L N -1.060 120.249 121.223 0.144 0.000 2.201 45 L HA -0.121 4.217 4.340 -0.004 0.000 0.212 45 L C 2.397 179.337 176.870 0.116 0.000 1.105 45 L CA 1.452 56.361 54.840 0.115 0.000 0.775 45 L CB -0.291 41.834 42.059 0.111 0.000 0.913 45 L HN 0.515 nan 8.230 nan 0.000 0.440 46 E N -0.016 120.293 120.200 0.182 0.000 2.442 46 E HA -0.071 4.277 4.350 -0.004 0.000 0.195 46 E C 2.159 178.791 176.600 0.053 0.000 1.030 46 E CA 0.104 56.580 56.400 0.126 0.000 0.869 46 E CB 0.187 30.005 29.700 0.196 0.000 0.857 46 E HN 0.472 nan 8.360 nan 0.000 0.505 47 M N 0.383 120.038 119.600 0.093 0.000 2.476 47 M HA -0.006 4.472 4.480 -0.004 0.000 0.262 47 M C 0.158 176.462 176.300 0.006 0.000 1.079 47 M CA 0.658 55.981 55.300 0.039 0.000 1.104 47 M CB 0.428 33.083 32.600 0.091 0.000 1.409 47 M HN -0.112 nan 8.290 nan 0.000 0.467 48 D N -0.567 119.840 120.400 0.011 0.000 2.970 48 D HA 0.108 4.745 4.640 -0.004 0.000 0.230 48 D C -0.501 175.764 176.300 -0.059 0.000 1.276 48 D CA -0.274 53.719 54.000 -0.012 0.000 0.910 48 D CB 1.355 42.201 40.800 0.077 0.000 1.590 48 D HN -0.162 nan 8.370 nan 0.000 0.551 49 D N 2.244 122.529 120.400 -0.192 0.000 2.218 49 D HA -0.089 4.549 4.640 -0.004 0.000 0.204 49 D C 1.654 177.848 176.300 -0.176 0.000 0.976 49 D CA 0.792 54.654 54.000 -0.231 0.000 0.853 49 D CB -0.017 40.577 40.800 -0.342 0.000 0.939 49 D HN 0.503 nan 8.370 nan 0.000 0.481 50 F N 0.851 120.772 119.950 -0.049 0.000 2.365 50 F HA -0.051 4.474 4.527 -0.004 0.000 0.300 50 F C 2.076 177.843 175.800 -0.055 0.000 1.090 50 F CA 0.661 58.629 58.000 -0.052 0.000 1.408 50 F CB 0.118 39.096 39.000 -0.038 0.000 1.060 50 F HN -0.044 nan 8.300 nan 0.000 0.534 51 E N -0.555 119.715 120.200 0.117 0.000 2.476 51 E HA -0.005 4.343 4.350 -0.004 0.000 0.199 51 E C 0.161 176.759 176.600 -0.003 0.000 1.021 51 E CA -0.167 56.268 56.400 0.058 0.000 0.907 51 E CB 0.041 29.784 29.700 0.071 0.000 0.974 51 E HN 0.286 nan 8.360 nan 0.000 0.489 52 N N 0.726 119.398 118.700 -0.047 0.000 2.500 52 N HA 0.064 4.802 4.740 -0.004 0.000 0.236 52 N C 0.374 175.737 175.510 -0.244 0.000 1.022 52 N CA -0.126 52.857 53.050 -0.111 0.000 0.935 52 N CB 0.698 39.137 38.487 -0.081 0.000 1.147 52 N HN -0.176 nan 8.380 nan 0.000 0.512 53 S N 2.234 117.677 115.700 -0.429 0.000 2.442 53 S HA -0.100 4.368 4.470 -0.004 0.000 0.236 53 S C 1.922 176.141 174.600 -0.635 0.000 1.007 53 S CA 0.939 58.787 58.200 -0.587 0.000 0.965 53 S CB -0.133 62.643 63.200 -0.708 0.000 0.773 53 S HN 0.809 nan 8.310 nan 0.000 0.504 54 G N 1.560 109.962 108.800 -0.663 0.000 2.450 54 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.220 54 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.220 54 G C 1.227 176.140 174.900 0.022 0.000 1.130 54 G CA 0.692 45.736 45.100 -0.093 0.000 0.760 54 G HN 0.381 nan 8.290 nan 0.000 0.557 55 M N 0.576 120.107 119.600 -0.116 0.000 2.562 55 M HA 0.087 4.565 4.480 -0.004 0.000 0.257 55 M C 2.537 178.755 176.300 -0.138 0.000 1.099 55 M CA 0.327 55.566 55.300 -0.102 0.000 1.099 55 M CB -0.253 32.268 32.600 -0.131 0.000 1.427 55 M HN 0.116 nan 8.290 nan 0.000 0.489 56 V N 0.032 119.795 119.914 -0.252 0.000 2.358 56 V HA -0.249 3.869 4.120 -0.004 0.000 0.246 56 V C 2.078 177.948 176.094 -0.373 0.000 1.047 56 V CA 1.743 63.826 62.300 -0.362 0.000 1.035 56 V CB -0.929 30.563 31.823 -0.551 0.000 0.658 56 V HN 0.242 nan 8.190 nan 0.000 0.452 57 F N -0.268 119.639 119.950 -0.072 0.000 2.186 57 F HA -0.115 4.410 4.527 -0.003 0.000 0.299 57 F C 2.365 178.125 175.800 -0.068 0.000 1.090 57 F CA 1.230 59.194 58.000 -0.060 0.000 1.307 57 F CB -1.024 37.947 39.000 -0.049 0.000 1.019 57 F HN -0.072 nan 8.300 nan 0.000 0.489 58 V N 0.103 120.070 119.914 0.088 0.000 2.332 58 V HA -0.299 3.819 4.120 -0.004 0.000 0.248 58 V C 2.402 178.484 176.094 -0.019 0.000 1.055 58 V CA 2.246 64.552 62.300 0.011 0.000 1.038 58 V CB -0.527 31.279 31.823 -0.029 0.000 0.651 58 V HN 0.250 nan 8.190 nan 0.000 0.450 59 E N 0.417 120.591 120.200 -0.044 0.000 2.072 59 E HA -0.204 4.144 4.350 -0.004 0.000 0.191 59 E C 2.120 178.709 176.600 -0.018 0.000 0.985 59 E CA 1.483 57.857 56.400 -0.043 0.000 0.801 59 E CB -0.221 29.442 29.700 -0.061 0.000 0.750 59 E HN 0.669 nan 8.360 nan 0.000 0.452 60 E N -0.137 120.050 120.200 -0.021 0.000 2.097 60 E HA -0.237 4.111 4.350 -0.004 0.000 0.196 60 E C 2.003 178.626 176.600 0.039 0.000 1.000 60 E CA 1.152 57.556 56.400 0.007 0.000 0.804 60 E CB -0.258 29.447 29.700 0.009 0.000 0.740 60 E HN 0.384 nan 8.360 nan 0.000 0.454 61 A N 1.134 123.977 122.820 0.040 0.000 2.015 61 A HA -0.147 4.171 4.320 -0.004 0.000 0.219 61 A C 2.034 179.691 177.584 0.121 0.000 1.163 61 A CA 0.992 53.068 52.037 0.065 0.000 0.646 61 A CB -0.330 18.689 19.000 0.032 0.000 0.806 61 A HN 0.052 nan 8.150 nan 0.000 0.448 62 R N -0.538 120.001 120.500 0.065 0.000 2.096 62 R HA -0.108 4.230 4.340 -0.004 0.000 0.235 62 R C 2.335 178.725 176.300 0.150 0.000 1.127 62 R CA 1.261 57.402 56.100 0.068 0.000 0.968 62 R CB -0.294 30.004 30.300 -0.002 0.000 0.861 62 R HN 0.500 nan 8.270 nan 0.000 0.440 63 A N -0.036 122.851 122.820 0.111 0.000 1.898 63 A HA -0.081 4.237 4.320 -0.004 0.000 0.216 63 A C 2.191 179.865 177.584 0.150 0.000 1.181 63 A CA 1.205 53.312 52.037 0.116 0.000 0.620 63 A CB -0.378 18.664 19.000 0.071 0.000 0.819 63 A HN 0.179 nan 8.150 nan 0.000 0.442 64 V N -0.923 119.090 119.914 0.165 0.000 2.392 64 V HA -0.275 3.843 4.120 -0.004 0.000 0.249 64 V C 2.243 178.485 176.094 0.247 0.000 1.059 64 V CA 1.740 64.159 62.300 0.198 0.000 1.051 64 V CB -0.980 30.971 31.823 0.214 0.000 0.658 64 V HN 0.869 nan 8.190 nan 0.000 0.455 65 W N 1.224 122.575 121.300 0.085 0.000 2.350 65 W HA -0.176 4.482 4.660 -0.004 0.000 0.289 65 W C 1.458 178.016 176.519 0.065 0.000 1.215 65 W CA 1.792 59.184 57.345 0.078 0.000 1.236 65 W CB -0.062 29.430 29.460 0.053 0.000 1.130 65 W HN 0.344 nan 8.180 nan 0.000 0.541 66 D N 0.001 120.521 120.400 0.200 0.000 2.339 66 D HA 0.020 4.658 4.640 -0.004 0.000 0.217 66 D C 0.520 176.838 176.300 0.030 0.000 1.050 66 D CA 0.289 54.340 54.000 0.084 0.000 0.856 66 D CB -0.001 40.885 40.800 0.144 0.000 0.922 66 D HN 0.083 nan 8.370 nan 0.000 0.518 67 R N 1.926 122.450 120.500 0.040 0.000 2.221 67 R HA 0.281 4.619 4.340 -0.004 0.000 0.327 67 R C -2.676 173.623 176.300 -0.001 0.000 1.033 67 R CA -1.539 54.580 56.100 0.031 0.000 0.887 67 R CB 1.024 31.363 30.300 0.064 0.000 1.057 67 R HN -0.240 nan 8.270 nan 0.000 0.455 68 P HA 0.045 nan 4.420 nan 0.000 0.268 68 P C -1.329 175.960 177.300 -0.019 0.000 1.204 68 P CA 0.199 63.280 63.100 -0.032 0.000 0.768 68 P CB 0.751 32.435 31.700 -0.027 0.000 0.842 69 E N 1.465 121.642 120.200 -0.038 0.000 2.335 69 E HA 0.578 4.926 4.350 -0.004 0.000 0.280 69 E C -0.535 176.030 176.600 -0.059 0.000 0.918 69 E CA -0.760 55.622 56.400 -0.030 0.000 0.765 69 E CB 2.157 31.844 29.700 -0.022 0.000 1.218 69 E HN 0.695 nan 8.360 nan 0.000 0.425 70 G N 0.470 109.242 108.800 -0.047 0.000 2.541 70 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.686 70 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.686 70 G C 0.573 175.446 174.900 -0.044 0.000 1.286 70 G CA -0.182 44.883 45.100 -0.058 0.000 0.894 70 G HN 0.562 nan 8.290 nan 0.000 0.575 71 T N -2.303 112.225 114.554 -0.043 0.000 2.962 71 T HA 0.038 4.386 4.350 -0.004 0.000 0.270 71 T C 1.493 176.172 174.700 -0.035 0.000 1.088 71 T CA 2.013 64.094 62.100 -0.033 0.000 1.127 71 T CB -0.003 68.847 68.868 -0.030 0.000 0.883 71 T HN 0.496 nan 8.240 nan 0.000 0.493 72 E N 1.316 121.489 120.200 -0.045 0.000 2.481 72 E HA 0.185 4.532 4.350 -0.004 0.000 0.195 72 E C 1.745 178.317 176.600 -0.045 0.000 1.047 72 E CA 0.526 56.899 56.400 -0.046 0.000 0.867 72 E CB -0.689 28.978 29.700 -0.055 0.000 0.858 72 E HN 0.741 nan 8.360 nan 0.000 0.513 73 G N 2.091 110.864 108.800 -0.044 0.000 2.225 73 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.267 73 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.267 73 G C 0.079 174.950 174.900 -0.049 0.000 1.024 73 G CA 0.746 45.823 45.100 -0.039 0.000 0.784 73 G HN 0.216 nan 8.290 nan 0.000 0.507 74 K N -0.290 120.071 120.400 -0.066 0.000 2.156 74 K HA 0.783 5.101 4.320 -0.004 0.000 0.250 74 K C 0.267 176.802 176.600 -0.107 0.000 0.955 74 K CA -0.103 56.133 56.287 -0.085 0.000 0.855 74 K CB 2.079 34.522 32.500 -0.096 0.000 1.101 74 K HN 0.417 nan 8.250 nan 0.000 0.434 75 A N 0.503 123.244 122.820 -0.133 0.000 2.322 75 A HA 0.298 4.616 4.320 -0.004 0.000 0.327 75 A C 1.025 178.423 177.584 -0.310 0.000 1.134 75 A CA -0.821 51.105 52.037 -0.185 0.000 0.831 75 A CB 0.491 19.397 19.000 -0.156 0.000 1.288 75 A HN 0.952 nan 8.150 nan 0.000 0.472 76 C N 0.317 119.324 119.300 -0.488 0.000 2.401 76 C HA -0.111 4.347 4.460 -0.004 0.000 0.276 76 C C 3.022 177.521 174.990 -0.819 0.000 1.233 76 C CA 1.493 60.048 59.018 -0.771 0.000 1.753 76 C CB -1.701 25.140 27.740 -1.498 0.000 2.029 76 C HN 0.912 nan 8.230 nan 0.000 0.478 77 A N 0.701 122.971 122.820 -0.917 0.000 2.070 77 A HA -0.187 4.131 4.320 -0.004 0.000 0.220 77 A C 1.712 179.215 177.584 -0.135 0.000 1.159 77 A CA 1.965 53.761 52.037 -0.401 0.000 0.656 77 A CB -0.479 18.441 19.000 -0.134 0.000 0.800 77 A HN 0.597 nan 8.150 nan 0.000 0.453 78 D N -0.934 119.364 120.400 -0.171 0.000 2.224 78 D HA -0.065 4.573 4.640 -0.004 0.000 0.205 78 D C 1.694 177.932 176.300 -0.104 0.000 0.965 78 D CA 1.185 55.124 54.000 -0.101 0.000 0.852 78 D CB -0.186 40.553 40.800 -0.101 0.000 0.947 78 D HN 0.497 nan 8.370 nan 0.000 0.494 79 C N -0.789 118.416 119.300 -0.158 0.000 2.609 79 C HA 0.113 4.571 4.460 -0.004 0.000 0.305 79 C C 1.987 176.837 174.990 -0.233 0.000 1.319 79 C CA -0.107 58.778 59.018 -0.223 0.000 1.793 79 C CB -0.295 27.241 27.740 -0.339 0.000 2.260 79 C HN 0.411 nan 8.230 nan 0.000 0.535 80 H N 0.263 119.324 119.070 -0.015 0.000 2.652 80 H HA 0.272 4.826 4.556 -0.004 0.000 0.274 80 H C 1.569 177.045 175.328 0.246 0.000 1.021 80 H CA 1.041 57.175 56.048 0.143 0.000 1.187 80 H CB 0.201 30.120 29.762 0.263 0.000 1.505 80 H HN 0.555 nan 8.280 nan 0.000 0.530 81 G N 1.180 110.143 108.800 0.272 0.000 2.601 81 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.252 81 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.252 81 G C 0.029 175.214 174.900 0.476 0.000 1.294 81 G CA -0.164 45.100 45.100 0.275 0.000 0.912 81 G HN 0.560 nan 8.290 nan 0.000 0.574 82 A N -0.989 122.013 122.820 0.304 0.000 2.450 82 A HA 0.584 4.902 4.320 -0.004 0.000 0.255 82 A C 1.651 179.279 177.584 0.073 0.000 1.096 82 A CA 0.873 53.049 52.037 0.231 0.000 0.778 82 A CB 1.259 20.311 19.000 0.087 0.000 1.031 82 A HN 2.215 nan 8.150 nan 0.000 0.494 83 V N 2.341 122.042 119.914 -0.356 0.000 2.469 83 V HA -0.241 3.877 4.120 -0.004 0.000 0.251 83 V C 1.666 177.530 176.094 -0.383 0.000 1.064 83 V CA 2.936 64.701 62.300 -0.892 0.000 1.066 83 V CB -0.933 29.853 31.823 -1.729 0.000 0.667 83 V HN 1.003 nan 8.190 nan 0.000 0.461 84 D N -0.368 119.894 120.400 -0.229 0.000 2.218 84 D HA -0.141 4.497 4.640 -0.004 0.000 0.204 84 D C 1.682 177.962 176.300 -0.033 0.000 0.976 84 D CA 1.450 55.385 54.000 -0.109 0.000 0.853 84 D CB -0.039 40.706 40.800 -0.093 0.000 0.939 84 D HN 0.534 nan 8.370 nan 0.000 0.481 85 D N -0.419 119.969 120.400 -0.019 0.000 2.269 85 D HA 0.021 4.659 4.640 -0.004 0.000 0.220 85 D C 2.318 178.679 176.300 0.101 0.000 0.962 85 D CA 0.833 54.845 54.000 0.021 0.000 0.884 85 D CB -0.594 40.219 40.800 0.021 0.000 1.023 85 D HN 0.244 nan 8.370 nan 0.000 0.484 86 G N 0.351 109.230 108.800 0.130 0.000 2.471 86 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.219 86 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.219 86 G C 1.348 176.352 174.900 0.172 0.000 1.125 86 G CA 0.409 45.646 45.100 0.228 0.000 0.775 86 G HN 0.108 nan 8.290 nan 0.000 0.548 87 M N -0.558 119.071 119.600 0.049 0.000 2.346 87 M HA 0.295 4.773 4.480 -0.004 0.000 0.280 87 M C -0.087 176.237 176.300 0.041 0.000 1.075 87 M CA -0.977 54.323 55.300 -0.000 0.000 0.989 87 M CB -0.128 32.376 32.600 -0.159 0.000 1.447 87 M HN 0.201 nan 8.290 nan 0.000 0.511 88 Y N 1.826 122.106 120.300 -0.032 0.000 2.721 88 Y HA 0.283 4.831 4.550 -0.003 0.000 0.329 88 Y C 1.371 177.274 175.900 0.004 0.000 1.211 88 Y CA 1.899 59.984 58.100 -0.025 0.000 1.512 88 Y CB 0.264 38.715 38.460 -0.016 0.000 1.249 88 Y HN 0.655 nan 8.280 nan 0.000 0.549 89 G N 4.072 112.510 108.800 -0.604 0.000 2.267 89 G HA2 -0.373 3.584 3.960 -0.004 0.000 0.257 89 G HA3 -0.373 3.584 3.960 -0.004 0.000 0.257 89 G C 0.768 175.589 174.900 -0.132 0.000 0.998 89 G CA 0.499 45.347 45.100 -0.419 0.000 0.620 89 G HN 0.664 nan 8.290 nan 0.000 0.529 90 L N 0.701 121.898 121.223 -0.043 0.000 2.017 90 L HA 0.170 4.508 4.340 -0.004 0.000 0.208 90 L C 2.803 179.746 176.870 0.122 0.000 1.073 90 L CA 2.797 57.690 54.840 0.088 0.000 0.745 90 L CB -0.565 41.530 42.059 0.060 0.000 0.894 90 L HN 0.411 nan 8.230 nan 0.000 0.432 91 R N -0.016 120.491 120.500 0.012 0.000 2.127 91 R HA -0.107 4.231 4.340 -0.004 0.000 0.238 91 R C 2.048 178.376 176.300 0.047 0.000 1.134 91 R CA 1.518 57.631 56.100 0.022 0.000 0.975 91 R CB -0.655 29.626 30.300 -0.032 0.000 0.865 91 R HN 0.341 nan 8.270 nan 0.000 0.447 92 A N -0.106 122.713 122.820 -0.001 0.000 2.070 92 A HA -0.052 4.266 4.320 -0.004 0.000 0.220 92 A C 1.812 179.410 177.584 0.023 0.000 1.159 92 A CA 1.546 53.578 52.037 -0.009 0.000 0.656 92 A CB -0.292 18.669 19.000 -0.064 0.000 0.800 92 A HN 0.350 nan 8.150 nan 0.000 0.453 93 V N -6.007 113.944 119.914 0.062 0.000 3.477 93 V HA 0.391 4.509 4.120 -0.004 0.000 0.297 93 V C 0.338 176.422 176.094 -0.017 0.000 1.433 93 V CA -0.659 61.649 62.300 0.013 0.000 1.052 93 V CB -1.079 30.725 31.823 -0.031 0.000 0.895 93 V HN 0.263 nan 8.190 nan 0.000 0.438 94 Y N 1.641 121.952 120.300 0.017 0.000 2.376 94 Y HA 0.697 5.244 4.550 -0.004 0.000 0.325 94 Y C -2.198 173.731 175.900 0.048 0.000 1.199 94 Y CA -2.362 55.760 58.100 0.036 0.000 1.206 94 Y CB 1.108 39.582 38.460 0.023 0.000 1.229 94 Y HN 0.067 nan 8.280 nan 0.000 0.480 95 P HA 0.187 nan 4.420 nan 0.000 0.271 95 P C -1.352 175.955 177.300 0.012 0.000 1.218 95 P CA -0.388 62.842 63.100 0.216 0.000 0.780 95 P CB 0.528 32.359 31.700 0.218 0.000 0.901 96 K N 0.846 121.167 120.400 -0.132 0.000 2.555 96 K HA 0.354 4.671 4.320 -0.004 0.000 0.279 96 K C -1.395 175.168 176.600 -0.061 0.000 0.986 96 K CA -1.061 55.129 56.287 -0.162 0.000 0.880 96 K CB 0.777 33.045 32.500 -0.386 0.000 1.474 96 K HN 0.225 nan 8.250 nan 0.000 0.433 97 Y N 1.576 121.823 120.300 -0.087 0.000 2.526 97 Y HA 0.245 4.792 4.550 -0.004 0.000 0.330 97 Y C -0.879 174.991 175.900 -0.050 0.000 1.156 97 Y CA 0.191 58.268 58.100 -0.038 0.000 1.419 97 Y CB 0.841 39.286 38.460 -0.025 0.000 1.250 97 Y HN 0.307 nan 8.280 nan 0.000 0.540 98 V N 8.117 127.736 119.914 -0.492 0.000 2.357 98 V HA 0.081 4.199 4.120 -0.004 0.000 0.284 98 V C 0.893 176.718 176.094 -0.449 0.000 1.018 98 V CA -0.585 61.537 62.300 -0.296 0.000 0.841 98 V CB 1.256 33.013 31.823 -0.111 0.000 0.991 98 V HN 0.971 nan 8.190 nan 0.000 0.437 99 E N 3.854 123.953 120.200 -0.169 0.000 2.095 99 E HA -0.287 4.060 4.350 -0.004 0.000 0.212 99 E C 2.113 178.668 176.600 -0.076 0.000 1.044 99 E CA 2.547 58.927 56.400 -0.033 0.000 0.857 99 E CB 0.008 29.743 29.700 0.058 0.000 0.764 99 E HN 0.887 nan 8.360 nan 0.000 0.462 100 S N -0.883 114.783 115.700 -0.056 0.000 2.474 100 S HA 0.027 4.495 4.470 -0.004 0.000 0.235 100 S C 1.815 176.382 174.600 -0.055 0.000 0.997 100 S CA 0.784 58.965 58.200 -0.032 0.000 0.949 100 S CB 0.224 63.418 63.200 -0.009 0.000 0.766 100 S HN 0.394 nan 8.310 nan 0.000 0.517 101 A N 0.625 123.375 122.820 -0.117 0.000 2.252 101 A HA 0.631 4.948 4.320 -0.004 0.000 0.213 101 A C 1.742 179.243 177.584 -0.140 0.000 1.188 101 A CA 0.395 52.368 52.037 -0.106 0.000 0.863 101 A CB -0.836 18.105 19.000 -0.098 0.000 0.893 101 A HN 1.405 nan 8.150 nan 0.000 0.495 102 G N -0.223 108.428 108.800 -0.248 0.000 2.258 102 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.274 102 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.274 102 G C 0.091 174.913 174.900 -0.129 0.000 1.021 102 G CA 1.204 46.211 45.100 -0.156 0.000 0.798 102 G HN 0.650 nan 8.290 nan 0.000 0.507 103 K N -1.691 118.502 120.400 -0.345 0.000 2.555 103 K HA 0.534 4.852 4.320 -0.004 0.000 0.279 103 K C -0.162 176.356 176.600 -0.138 0.000 0.986 103 K CA -1.119 55.109 56.287 -0.099 0.000 0.880 103 K CB 2.180 34.668 32.500 -0.021 0.000 1.474 103 K HN 0.027 nan 8.250 nan 0.000 0.433 104 V N 2.889 122.838 119.914 0.057 0.000 2.585 104 V HA 0.166 4.284 4.120 -0.004 0.000 0.296 104 V C 0.190 176.339 176.094 0.091 0.000 1.035 104 V CA 0.209 62.559 62.300 0.084 0.000 1.084 104 V CB 0.243 32.154 31.823 0.146 0.000 0.953 104 V HN 0.543 nan 8.190 nan 0.000 0.483 105 R N 2.408 122.978 120.500 0.117 0.000 2.854 105 R HA 0.622 4.959 4.340 -0.004 0.000 0.271 105 R C -0.159 176.327 176.300 0.309 0.000 0.994 105 R CA -0.585 55.629 56.100 0.190 0.000 0.945 105 R CB 2.241 32.654 30.300 0.189 0.000 1.194 105 R HN 0.809 nan 8.270 nan 0.000 0.476 106 T N -2.921 111.795 114.554 0.268 0.000 2.936 106 T HA 0.223 4.571 4.350 -0.004 0.000 0.282 106 T C 1.498 176.227 174.700 0.049 0.000 1.003 106 T CA -0.835 61.406 62.100 0.236 0.000 1.005 106 T CB 1.189 70.161 68.868 0.174 0.000 1.097 106 T HN 0.140 nan 8.240 nan 0.000 0.532 107 V N 1.314 121.131 119.914 -0.160 0.000 2.332 107 V HA -0.159 3.959 4.120 -0.004 0.000 0.248 107 V C 2.688 178.629 176.094 -0.255 0.000 1.055 107 V CA 2.147 64.198 62.300 -0.415 0.000 1.038 107 V CB -1.158 30.447 31.823 -0.364 0.000 0.651 107 V HN 0.892 nan 8.190 nan 0.000 0.450 108 E N 0.046 120.089 120.200 -0.262 0.000 2.077 108 E HA -0.240 4.107 4.350 -0.004 0.000 0.193 108 E C 2.276 178.758 176.600 -0.197 0.000 0.989 108 E CA 1.315 57.500 56.400 -0.358 0.000 0.800 108 E CB -0.346 28.802 29.700 -0.921 0.000 0.746 108 E HN 0.669 nan 8.360 nan 0.000 0.452 109 Q N -0.521 119.250 119.800 -0.049 0.000 2.124 109 Q HA -0.127 4.211 4.340 -0.004 0.000 0.202 109 Q C 2.025 178.032 176.000 0.012 0.000 0.977 109 Q CA 1.205 57.045 55.803 0.061 0.000 0.850 109 Q CB -0.095 28.731 28.738 0.147 0.000 0.901 109 Q HN 0.301 nan 8.270 nan 0.000 0.429 110 M N 0.082 119.667 119.600 -0.024 0.000 2.086 110 M HA -0.133 4.344 4.480 -0.004 0.000 0.261 110 M C 2.241 178.513 176.300 -0.046 0.000 1.067 110 M CA 1.426 56.710 55.300 -0.027 0.000 1.116 110 M CB -0.860 31.696 32.600 -0.074 0.000 1.348 110 M HN 0.246 nan 8.290 nan 0.000 0.407 111 I N 0.650 121.175 120.570 -0.075 0.000 2.163 111 I HA -0.339 3.829 4.170 -0.004 0.000 0.243 111 I C 2.145 178.200 176.117 -0.103 0.000 1.085 111 I CA 1.220 62.480 61.300 -0.065 0.000 1.347 111 I CB -0.560 37.438 38.000 -0.003 0.000 1.044 111 I HN 0.341 nan 8.210 nan 0.000 0.408 112 N N 0.818 119.471 118.700 -0.077 0.000 2.331 112 N HA -0.069 4.669 4.740 -0.004 0.000 0.180 112 N C 1.828 177.292 175.510 -0.077 0.000 1.019 112 N CA 1.287 54.281 53.050 -0.093 0.000 0.881 112 N CB -0.243 38.232 38.487 -0.020 0.000 0.972 112 N HN 0.341 nan 8.380 nan 0.000 0.435 113 A N 0.360 123.156 122.820 -0.040 0.000 1.908 113 A HA -0.178 4.139 4.320 -0.004 0.000 0.218 113 A C 2.647 180.201 177.584 -0.050 0.000 1.181 113 A CA 1.391 53.410 52.037 -0.029 0.000 0.627 113 A CB -1.045 17.954 19.000 -0.002 0.000 0.818 113 A HN 0.425 nan 8.150 nan 0.000 0.445 114 C N -1.172 118.092 119.300 -0.059 0.000 2.453 114 C HA -0.046 4.411 4.460 -0.004 0.000 0.277 114 C C 2.865 177.779 174.990 -0.127 0.000 1.262 114 C CA 0.947 59.924 59.018 -0.069 0.000 1.718 114 C CB -1.282 26.435 27.740 -0.039 0.000 2.031 114 C HN 0.608 nan 8.230 nan 0.000 0.480 115 R N 0.751 121.133 120.500 -0.198 0.000 2.103 115 R HA -0.168 4.169 4.340 -0.004 0.000 0.242 115 R C 2.236 178.427 176.300 -0.182 0.000 1.142 115 R CA 2.280 58.218 56.100 -0.270 0.000 0.960 115 R CB -0.892 29.144 30.300 -0.439 0.000 0.858 115 R HN 0.777 nan 8.270 nan 0.000 0.439 116 T N -2.057 112.416 114.554 -0.134 0.000 2.901 116 T HA -0.031 4.317 4.350 -0.004 0.000 0.252 116 T C 2.063 176.721 174.700 -0.071 0.000 1.035 116 T CA 1.023 63.067 62.100 -0.093 0.000 1.142 116 T CB -0.119 68.710 68.868 -0.066 0.000 0.869 116 T HN 0.273 nan 8.240 nan 0.000 0.442 117 S N 0.698 116.361 115.700 -0.062 0.000 2.501 117 S HA 0.258 4.726 4.470 -0.004 0.000 0.220 117 S C 2.011 176.579 174.600 -0.052 0.000 0.997 117 S CA -0.281 57.891 58.200 -0.047 0.000 0.919 117 S CB -0.136 63.045 63.200 -0.033 0.000 0.778 117 S HN 0.465 nan 8.310 nan 0.000 0.523 118 R N -0.521 119.940 120.500 -0.066 0.000 2.369 118 R HA 0.470 4.808 4.340 -0.004 0.000 0.210 118 R C 1.721 177.972 176.300 -0.082 0.000 0.881 118 R CA 0.281 56.340 56.100 -0.068 0.000 1.031 118 R CB 0.064 30.323 30.300 -0.068 0.000 1.184 118 R HN 0.349 nan 8.270 nan 0.000 0.581 119 M N -0.857 118.683 119.600 -0.099 0.000 2.421 119 M HA 0.253 4.731 4.480 -0.004 0.000 0.258 119 M C 0.645 176.890 176.300 -0.092 0.000 1.122 119 M CA 0.423 55.659 55.300 -0.108 0.000 1.078 119 M CB 1.184 33.694 32.600 -0.149 0.000 1.380 119 M HN 0.304 nan 8.290 nan 0.000 0.499 120 G N 2.054 110.804 108.800 -0.084 0.000 2.305 120 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.287 120 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.287 120 G C -0.063 174.789 174.900 -0.080 0.000 1.036 120 G CA 0.333 45.391 45.100 -0.070 0.000 0.887 120 G HN 0.648 nan 8.290 nan 0.000 0.505 121 A N -0.530 122.221 122.820 -0.115 0.000 2.350 121 A HA 0.966 5.284 4.320 -0.004 0.000 0.318 121 A C -2.313 175.186 177.584 -0.142 0.000 1.132 121 A CA -1.699 50.259 52.037 -0.132 0.000 0.811 121 A CB 1.366 20.245 19.000 -0.201 0.000 1.313 121 A HN 0.136 nan 8.150 nan 0.000 0.454 122 P HA 0.201 nan 4.420 nan 0.000 0.271 122 P C -0.491 176.708 177.300 -0.167 0.000 1.216 122 P CA -0.005 63.045 63.100 -0.083 0.000 0.771 122 P CB 0.392 32.085 31.700 -0.011 0.000 0.864 123 E N 1.647 121.785 120.200 -0.103 0.000 2.437 123 E HA -0.030 4.318 4.350 -0.004 0.000 0.263 123 E C -0.334 176.285 176.600 0.030 0.000 1.030 123 E CA 0.219 56.561 56.400 -0.097 0.000 0.934 123 E CB 0.332 30.030 29.700 -0.002 0.000 0.943 123 E HN 0.389 nan 8.360 nan 0.000 0.444 124 W N 2.173 123.473 121.300 0.001 0.000 2.315 124 W HA 0.100 4.758 4.660 -0.004 0.000 0.316 124 W C 0.064 176.594 176.519 0.018 0.000 1.211 124 W CA -0.815 56.530 57.345 -0.000 0.000 1.201 124 W CB 0.206 29.651 29.460 -0.025 0.000 1.184 124 W HN 0.389 nan 8.180 nan 0.000 0.544 125 D N 1.766 122.323 120.400 0.261 0.000 2.583 125 D HA -0.177 4.461 4.640 -0.004 0.000 0.232 125 D C 1.009 177.423 176.300 0.191 0.000 1.128 125 D CA 0.549 54.663 54.000 0.190 0.000 0.859 125 D CB 0.570 41.447 40.800 0.130 0.000 1.169 125 D HN 0.405 nan 8.370 nan 0.000 0.481 126 Y N 2.668 123.022 120.300 0.090 0.000 2.081 126 Y HA -0.242 4.307 4.550 -0.002 0.000 0.280 126 Y C 1.985 177.901 175.900 0.025 0.000 1.163 126 Y CA 1.699 59.837 58.100 0.064 0.000 1.135 126 Y CB 0.084 38.584 38.460 0.066 0.000 0.970 126 Y HN 0.524 nan 8.280 nan 0.000 0.498 127 I N -1.302 119.429 120.570 0.268 0.000 3.891 127 I HA 0.436 4.604 4.170 -0.004 0.000 0.331 127 I C 0.990 177.129 176.117 0.037 0.000 1.406 127 I CA -0.126 61.256 61.300 0.137 0.000 1.139 127 I CB -0.568 37.535 38.000 0.172 0.000 1.056 127 I HN 0.070 nan 8.210 nan 0.000 0.399 128 G N 2.418 111.230 108.800 0.021 0.000 2.651 128 G HA2 0.279 4.236 3.960 -0.004 0.000 0.260 128 G HA3 0.279 4.236 3.960 -0.004 0.000 0.260 128 G C -1.423 173.403 174.900 -0.123 0.000 1.216 128 G CA -0.759 44.320 45.100 -0.035 0.000 0.913 128 G HN 0.125 nan 8.290 nan 0.000 0.535 129 P HA -0.060 nan 4.420 nan 0.000 0.219 129 P C 0.789 177.911 177.300 -0.297 0.000 1.150 129 P CA 1.049 64.022 63.100 -0.211 0.000 0.814 129 P CB 0.325 31.930 31.700 -0.160 0.000 0.787 130 D N -0.348 119.802 120.400 -0.416 0.000 2.097 130 D HA -0.126 4.512 4.640 -0.004 0.000 0.197 130 D C 1.972 177.685 176.300 -0.978 0.000 0.984 130 D CA 1.206 54.715 54.000 -0.819 0.000 0.826 130 D CB -0.358 39.692 40.800 -1.250 0.000 0.973 130 D HN 0.101 nan 8.370 nan 0.000 0.460 131 M N 0.842 120.060 119.600 -0.635 0.000 2.132 131 M HA -0.087 4.391 4.480 -0.004 0.000 0.263 131 M C 1.966 178.119 176.300 -0.246 0.000 1.065 131 M CA 1.524 56.644 55.300 -0.301 0.000 1.122 131 M CB -0.506 32.053 32.600 -0.068 0.000 1.365 131 M HN -0.208 nan 8.290 nan 0.000 0.411 132 T N 0.383 114.796 114.554 -0.234 0.000 2.951 132 T HA 0.092 4.440 4.350 -0.004 0.000 0.268 132 T C 1.797 176.397 174.700 -0.168 0.000 1.073 132 T CA 1.165 63.159 62.100 -0.176 0.000 1.134 132 T CB -0.523 68.245 68.868 -0.167 0.000 0.884 132 T HN 0.526 nan 8.240 nan 0.000 0.479 133 A N 1.331 124.030 122.820 -0.201 0.000 1.929 133 A HA 0.019 4.337 4.320 -0.004 0.000 0.216 133 A C 2.196 179.725 177.584 -0.091 0.000 1.176 133 A CA 1.400 53.370 52.037 -0.112 0.000 0.628 133 A CB -0.556 18.397 19.000 -0.078 0.000 0.816 133 A HN 0.384 nan 8.150 nan 0.000 0.444 134 M N -0.145 119.371 119.600 -0.139 0.000 2.132 134 M HA -0.046 4.432 4.480 -0.004 0.000 0.263 134 M C 1.835 178.123 176.300 -0.021 0.000 1.065 134 M CA 1.571 56.857 55.300 -0.022 0.000 1.122 134 M CB -0.548 32.110 32.600 0.097 0.000 1.365 134 M HN 0.103 nan 8.290 nan 0.000 0.411 135 V N 0.360 120.238 119.914 -0.060 0.000 2.515 135 V HA -0.207 3.910 4.120 -0.004 0.000 0.250 135 V C 2.527 178.582 176.094 -0.066 0.000 1.058 135 V CA 1.629 63.886 62.300 -0.072 0.000 1.064 135 V CB -1.646 30.117 31.823 -0.100 0.000 0.675 135 V HN 0.611 nan 8.190 nan 0.000 0.461 136 A N -0.054 122.729 122.820 -0.062 0.000 1.898 136 A HA -0.160 4.158 4.320 -0.004 0.000 0.216 136 A C 2.139 179.688 177.584 -0.059 0.000 1.181 136 A CA 1.878 53.885 52.037 -0.051 0.000 0.620 136 A CB -0.504 18.476 19.000 -0.034 0.000 0.819 136 A HN 0.456 nan 8.150 nan 0.000 0.442 137 L N 0.155 121.341 121.223 -0.062 0.000 2.017 137 L HA -0.132 4.206 4.340 -0.004 0.000 0.208 137 L C 2.203 178.994 176.870 -0.133 0.000 1.073 137 L CA 1.865 56.648 54.840 -0.095 0.000 0.745 137 L CB -0.513 41.490 42.059 -0.093 0.000 0.894 137 L HN 0.426 nan 8.230 nan 0.000 0.432 138 I N -0.166 120.330 120.570 -0.123 0.000 2.208 138 I HA -0.347 3.821 4.170 -0.004 0.000 0.245 138 I C 2.618 178.671 176.117 -0.108 0.000 1.097 138 I CA 1.359 62.578 61.300 -0.135 0.000 1.363 138 I CB -0.697 37.237 38.000 -0.111 0.000 1.051 138 I HN 0.414 nan 8.210 nan 0.000 0.413 139 A N 0.621 123.392 122.820 -0.083 0.000 1.902 139 A HA -0.244 4.073 4.320 -0.004 0.000 0.217 139 A C 2.489 180.028 177.584 -0.076 0.000 1.181 139 A CA 2.289 54.286 52.037 -0.067 0.000 0.623 139 A CB -0.875 18.099 19.000 -0.043 0.000 0.818 139 A HN 0.546 nan 8.150 nan 0.000 0.443 140 S N 0.036 115.686 115.700 -0.082 0.000 2.423 140 S HA -0.094 4.374 4.470 -0.004 0.000 0.231 140 S C 1.614 176.165 174.600 -0.081 0.000 1.014 140 S CA 1.342 59.492 58.200 -0.083 0.000 0.965 140 S CB -1.033 62.114 63.200 -0.089 0.000 0.785 140 S HN 1.112 nan 8.310 nan 0.000 0.495 141 V N -1.182 118.680 119.914 -0.088 0.000 3.623 141 V HA 0.353 4.471 4.120 -0.004 0.000 0.271 141 V C 1.216 177.303 176.094 -0.012 0.000 1.248 141 V CA 0.862 63.132 62.300 -0.051 0.000 1.156 141 V CB -0.415 31.365 31.823 -0.072 0.000 0.870 141 V HN 0.408 nan 8.190 nan 0.000 0.453 142 S N -0.072 115.578 115.700 -0.084 0.000 2.593 142 S HA 0.385 4.853 4.470 -0.004 0.000 0.236 142 S C 0.644 175.178 174.600 -0.109 0.000 0.991 142 S CA -0.566 57.540 58.200 -0.156 0.000 0.963 142 S CB -0.108 62.962 63.200 -0.217 0.000 0.865 142 S HN 0.590 nan 8.310 nan 0.000 0.488 143 R N 0.846 121.302 120.500 -0.073 0.000 2.585 143 R HA 0.312 4.650 4.340 -0.004 0.000 0.275 143 R C 1.427 177.689 176.300 -0.064 0.000 1.018 143 R CA 1.060 57.117 56.100 -0.072 0.000 1.072 143 R CB 0.052 30.306 30.300 -0.076 0.000 0.953 143 R HN 0.381 nan 8.270 nan 0.000 0.419 144 G N 2.074 110.831 108.800 -0.072 0.000 2.234 144 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.235 144 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.235 144 G C 0.231 175.098 174.900 -0.055 0.000 0.997 144 G CA -0.232 44.830 45.100 -0.063 0.000 0.623 144 G HN 0.478 nan 8.290 nan 0.000 0.514 145 M N 3.108 122.665 119.600 -0.071 0.000 2.233 145 M HA 0.331 4.809 4.480 -0.004 0.000 0.350 145 M C -1.941 174.320 176.300 -0.064 0.000 1.176 145 M CA -1.479 53.773 55.300 -0.080 0.000 1.150 145 M CB 0.674 33.181 32.600 -0.154 0.000 1.530 145 M HN 0.042 nan 8.290 nan 0.000 0.459 146 P HA 0.114 nan 4.420 nan 0.000 0.271 146 P C -0.575 176.706 177.300 -0.031 0.000 1.216 146 P CA -0.254 62.825 63.100 -0.035 0.000 0.771 146 P CB 0.554 32.239 31.700 -0.025 0.000 0.864 147 V N 3.574 123.477 119.914 -0.019 0.000 2.599 147 V HA 0.042 4.160 4.120 -0.004 0.000 0.300 147 V C 0.909 177.001 176.094 -0.003 0.000 1.034 147 V CA 1.007 63.303 62.300 -0.006 0.000 1.115 147 V CB 0.026 31.854 31.823 0.008 0.000 0.934 147 V HN 0.622 nan 8.190 nan 0.000 0.485 148 S N 3.055 118.754 115.700 -0.002 0.000 2.486 148 S HA 0.268 4.736 4.470 -0.004 0.000 0.144 148 S C -0.498 174.098 174.600 -0.007 0.000 1.542 148 S CA -0.579 57.617 58.200 -0.006 0.000 1.262 148 S CB 0.946 64.136 63.200 -0.017 0.000 1.462 148 S HN 0.756 nan 8.310 nan 0.000 0.381 149 V N 0.100 120.018 119.914 0.007 0.000 2.509 149 V HA 0.920 5.037 4.120 -0.004 0.000 0.284 149 V C 0.474 176.555 176.094 -0.023 0.000 1.047 149 V CA -0.917 61.385 62.300 0.004 0.000 0.952 149 V CB 0.640 32.490 31.823 0.044 0.000 0.988 149 V HN 0.644 nan 8.190 nan 0.000 0.469 150 A N 4.681 127.475 122.820 -0.043 0.000 2.440 150 A HA 0.628 4.946 4.320 -0.004 0.000 0.251 150 A C 0.677 178.185 177.584 -0.126 0.000 1.089 150 A CA 0.096 52.082 52.037 -0.085 0.000 0.779 150 A CB 0.032 18.989 19.000 -0.072 0.000 1.022 150 A HN 1.666 nan 8.150 nan 0.000 0.492 151 I N -1.580 118.826 120.570 -0.274 0.000 4.240 151 I HA 0.301 4.469 4.170 -0.004 0.000 0.331 151 I C -0.101 175.718 176.117 -0.495 0.000 1.381 151 I CA -0.276 60.692 61.300 -0.552 0.000 1.136 151 I CB 0.157 37.446 38.000 -1.185 0.000 1.137 151 I HN 0.531 nan 8.210 nan 0.000 0.411 152 D N 0.821 121.040 120.400 -0.301 0.000 2.668 152 D HA 0.688 5.326 4.640 -0.004 0.000 0.249 152 D C 0.896 177.109 176.300 -0.144 0.000 1.150 152 D CA 0.086 53.951 54.000 -0.225 0.000 1.090 152 D CB 0.001 40.675 40.800 -0.210 0.000 1.244 152 D HN 0.152 nan 8.370 nan 0.000 0.636 153 G N 0.115 108.840 108.800 -0.126 0.000 2.574 153 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.286 153 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.286 153 G C -1.412 173.406 174.900 -0.138 0.000 1.212 153 G CA 0.424 45.446 45.100 -0.130 0.000 0.979 153 G HN 0.704 nan 8.290 nan 0.000 0.557 154 P HA 0.174 nan 4.420 nan 0.000 0.234 154 P C 1.298 178.563 177.300 -0.058 0.000 1.167 154 P CA 2.032 64.969 63.100 -0.271 0.000 0.763 154 P CB -0.144 31.058 31.700 -0.830 0.000 0.835 155 A N -0.310 122.502 122.820 -0.013 0.000 2.238 155 A HA -0.030 4.288 4.320 -0.004 0.000 0.210 155 A C 2.364 180.009 177.584 0.102 0.000 1.179 155 A CA 0.245 52.333 52.037 0.085 0.000 0.827 155 A CB -0.813 18.228 19.000 0.068 0.000 0.856 155 A HN 0.141 nan 8.150 nan 0.000 0.488 156 Q N 0.947 120.771 119.800 0.040 0.000 2.061 156 Q HA -0.217 4.120 4.340 -0.004 0.000 0.204 156 Q C 2.197 178.305 176.000 0.180 0.000 0.984 156 Q CA 2.510 58.359 55.803 0.078 0.000 0.846 156 Q CB -0.191 28.549 28.738 0.004 0.000 0.902 156 Q HN 0.741 nan 8.270 nan 0.000 0.421 157 S N -0.812 114.961 115.700 0.121 0.000 2.399 157 S HA -0.117 4.351 4.470 -0.004 0.000 0.231 157 S C 1.945 176.621 174.600 0.126 0.000 1.022 157 S CA 1.486 59.753 58.200 0.111 0.000 0.983 157 S CB -0.649 62.594 63.200 0.071 0.000 0.803 157 S HN 0.368 nan 8.310 nan 0.000 0.480 158 T N 0.685 115.329 114.554 0.151 0.000 2.737 158 T HA -0.079 4.269 4.350 -0.004 0.000 0.265 158 T C 1.175 175.996 174.700 0.202 0.000 1.038 158 T CA 1.305 63.496 62.100 0.151 0.000 1.144 158 T CB -0.545 68.421 68.868 0.165 0.000 0.866 158 T HN 0.702 nan 8.240 nan 0.000 0.434 159 W N 2.189 123.523 121.300 0.057 0.000 2.338 159 W HA -0.129 4.529 4.660 -0.002 0.000 0.304 159 W C 2.092 178.635 176.519 0.041 0.000 1.212 159 W CA 1.294 58.693 57.345 0.089 0.000 1.264 159 W CB -0.153 29.345 29.460 0.063 0.000 1.142 159 W HN 0.320 nan 8.180 nan 0.000 0.512 160 E N 0.046 120.397 120.200 0.252 0.000 2.077 160 E HA -0.295 4.053 4.350 -0.004 0.000 0.193 160 E C 2.095 178.588 176.600 -0.179 0.000 0.989 160 E CA 1.585 57.974 56.400 -0.019 0.000 0.800 160 E CB -0.389 29.394 29.700 0.139 0.000 0.746 160 E HN 0.296 nan 8.360 nan 0.000 0.452 161 K N 0.556 120.905 120.400 -0.085 0.000 2.057 161 K HA -0.127 4.191 4.320 -0.004 0.000 0.207 161 K C 2.223 178.721 176.600 -0.170 0.000 1.049 161 K CA 1.393 57.617 56.287 -0.105 0.000 0.931 161 K CB -0.263 32.204 32.500 -0.055 0.000 0.714 161 K HN 0.150 nan 8.250 nan 0.000 0.440 162 G N 1.197 109.893 108.800 -0.173 0.000 2.446 162 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.217 162 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.217 162 G C 1.576 176.166 174.900 -0.516 0.000 1.168 162 G CA 0.898 45.885 45.100 -0.187 0.000 0.771 162 G HN 0.334 nan 8.290 nan 0.000 0.551 163 R N 0.547 120.397 120.500 -1.084 0.000 2.081 163 R HA -0.076 4.262 4.340 -0.004 0.000 0.235 163 R C 2.523 178.515 176.300 -0.513 0.000 1.131 163 R CA 1.738 56.915 56.100 -1.540 0.000 0.960 163 R CB -0.247 29.146 30.300 -1.511 0.000 0.856 163 R HN 0.505 nan 8.270 nan 0.000 0.436 164 E N 0.179 120.187 120.200 -0.321 0.000 2.077 164 E HA -0.207 4.141 4.350 -0.004 0.000 0.193 164 E C 2.035 178.604 176.600 -0.051 0.000 0.989 164 E CA 1.605 57.929 56.400 -0.126 0.000 0.800 164 E CB -0.149 29.490 29.700 -0.102 0.000 0.746 164 E HN 0.408 nan 8.360 nan 0.000 0.452 165 I N 0.176 120.712 120.570 -0.057 0.000 2.226 165 I HA -0.284 3.884 4.170 -0.004 0.000 0.245 165 I C 2.314 178.474 176.117 0.072 0.000 1.100 165 I CA 1.074 62.420 61.300 0.078 0.000 1.374 165 I CB -0.223 37.807 38.000 0.050 0.000 1.057 165 I HN 0.135 nan 8.210 nan 0.000 0.413 166 Y N 0.330 120.529 120.300 -0.168 0.000 2.274 166 Y HA -0.254 4.294 4.550 -0.003 0.000 0.290 166 Y C 1.525 177.217 175.900 -0.348 0.000 1.145 166 Y CA 1.628 59.574 58.100 -0.257 0.000 1.203 166 Y CB -0.076 38.188 38.460 -0.326 0.000 0.984 166 Y HN 0.141 nan 8.280 nan 0.000 0.533 167 Y N -0.883 119.410 120.300 -0.013 0.000 2.555 167 Y HA 0.224 4.771 4.550 -0.005 0.000 0.259 167 Y C 0.363 176.184 175.900 -0.132 0.000 1.179 167 Y CA -0.283 57.785 58.100 -0.054 0.000 1.230 167 Y CB 0.224 38.664 38.460 -0.032 0.000 1.146 167 Y HN -0.256 nan 8.280 nan 0.000 0.526 168 T N 2.078 116.571 114.554 -0.102 0.000 2.771 168 T HA 0.303 4.651 4.350 -0.004 0.000 0.291 168 T C 0.222 174.617 174.700 -0.508 0.000 0.954 168 T CA -0.731 61.178 62.100 -0.319 0.000 1.045 168 T CB 0.534 69.132 68.868 -0.449 0.000 0.917 168 T HN 0.127 nan 8.240 nan 0.000 0.484 169 R N 2.659 122.929 120.500 -0.383 0.000 2.442 169 R HA 0.309 4.647 4.340 -0.004 0.000 0.291 169 R C -0.764 175.257 176.300 -0.465 0.000 1.069 169 R CA 0.088 56.005 56.100 -0.305 0.000 1.022 169 R CB 0.402 30.607 30.300 -0.158 0.000 0.976 169 R HN 0.624 nan 8.270 nan 0.000 0.443 170 Y N 0.265 120.540 120.300 -0.042 0.000 2.598 170 Y HA 0.505 5.052 4.550 -0.005 0.000 0.340 170 Y C 0.957 176.825 175.900 -0.054 0.000 1.038 170 Y CA -0.168 57.901 58.100 -0.051 0.000 1.100 170 Y CB 2.312 40.733 38.460 -0.066 0.000 1.281 170 Y HN 0.865 nan 8.280 nan 0.000 0.488 171 G N 1.018 109.901 108.800 0.138 0.000 2.829 171 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.628 171 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.628 171 G C 0.192 175.104 174.900 0.019 0.000 1.412 171 G CA 0.173 45.302 45.100 0.049 0.000 0.864 171 G HN 0.768 nan 8.290 nan 0.000 0.544 172 Q N -0.862 118.940 119.800 0.004 0.000 2.297 172 Q HA 0.131 4.468 4.340 -0.004 0.000 0.204 172 Q C 2.521 178.517 176.000 -0.007 0.000 0.962 172 Q CA 1.351 57.152 55.803 -0.004 0.000 0.879 172 Q CB -0.167 28.566 28.738 -0.008 0.000 0.947 172 Q HN 0.620 nan 8.270 nan 0.000 0.462 173 L N -0.090 121.130 121.223 -0.005 0.000 2.395 173 L HA -0.007 4.331 4.340 -0.004 0.000 0.218 173 L C 0.242 177.104 176.870 -0.013 0.000 1.130 173 L CA 0.247 55.081 54.840 -0.011 0.000 0.826 173 L CB -0.043 42.009 42.059 -0.013 0.000 0.941 173 L HN 0.255 nan 8.230 nan 0.000 0.451 174 D N 0.736 121.131 120.400 -0.008 0.000 2.760 174 D HA -0.172 4.465 4.640 -0.004 0.000 0.244 174 D C -0.821 175.461 176.300 -0.030 0.000 1.123 174 D CA 0.581 54.568 54.000 -0.022 0.000 0.719 174 D CB -0.992 39.792 40.800 -0.026 0.000 1.045 174 D HN 0.111 nan 8.370 nan 0.000 0.426 175 L N 0.389 121.600 121.223 -0.021 0.000 2.388 175 L HA 0.607 4.945 4.340 -0.004 0.000 0.264 175 L C 0.620 177.467 176.870 -0.039 0.000 0.998 175 L CA -0.795 54.027 54.840 -0.030 0.000 0.817 175 L CB 2.077 44.119 42.059 -0.028 0.000 1.338 175 L HN 0.209 nan 8.230 nan 0.000 0.414 176 S N -0.711 114.945 115.700 -0.075 0.000 2.690 176 S HA 0.275 4.743 4.470 -0.004 0.000 0.291 176 S C 1.040 175.518 174.600 -0.202 0.000 1.138 176 S CA -0.809 57.313 58.200 -0.129 0.000 1.013 176 S CB 1.490 64.602 63.200 -0.147 0.000 1.053 176 S HN 0.716 nan 8.310 nan 0.000 0.539 177 C N 0.982 120.050 119.300 -0.386 0.000 2.401 177 C HA -0.071 4.386 4.460 -0.004 0.000 0.276 177 C C 3.128 177.845 174.990 -0.456 0.000 1.233 177 C CA 1.263 59.952 59.018 -0.549 0.000 1.753 177 C CB -2.141 24.829 27.740 -1.283 0.000 2.029 177 C HN 0.991 nan 8.230 nan 0.000 0.478 178 A N 0.464 122.962 122.820 -0.537 0.000 2.015 178 A HA -0.109 4.209 4.320 -0.004 0.000 0.219 178 A C 2.229 179.827 177.584 0.024 0.000 1.163 178 A CA 1.929 53.895 52.037 -0.117 0.000 0.646 178 A CB -0.665 18.285 19.000 -0.082 0.000 0.806 178 A HN 0.561 nan 8.150 nan 0.000 0.448 179 S N -0.905 114.784 115.700 -0.018 0.000 2.374 179 S HA -0.228 4.240 4.470 -0.004 0.000 0.227 179 S C 1.902 176.569 174.600 0.111 0.000 1.037 179 S CA 1.703 59.935 58.200 0.055 0.000 1.024 179 S CB -0.546 62.661 63.200 0.012 0.000 0.861 179 S HN 0.761 nan 8.310 nan 0.000 0.456 180 C N -0.088 119.202 119.300 -0.016 0.000 2.568 180 C HA 0.159 4.617 4.460 -0.004 0.000 0.284 180 C C 2.401 177.366 174.990 -0.041 0.000 1.338 180 C CA -0.058 58.906 59.018 -0.091 0.000 1.724 180 C CB -1.128 26.388 27.740 -0.373 0.000 2.131 180 C HN 0.617 nan 8.230 nan 0.000 0.513 181 H N 0.192 119.344 119.070 0.136 0.000 2.535 181 H HA 0.020 4.574 4.556 -0.004 0.000 0.273 181 H C 2.010 177.570 175.328 0.387 0.000 0.983 181 H CA 1.118 57.289 56.048 0.206 0.000 1.238 181 H CB 0.106 29.965 29.762 0.162 0.000 1.412 181 H HN 0.652 nan 8.280 nan 0.000 0.562 182 E N 0.730 121.197 120.200 0.446 0.000 2.152 182 E HA -0.040 4.307 4.350 -0.004 0.000 0.195 182 E C 1.743 178.587 176.600 0.407 0.000 0.934 182 E CA -0.017 56.660 56.400 0.461 0.000 0.869 182 E CB 0.492 30.328 29.700 0.227 0.000 0.842 182 E HN 0.342 nan 8.360 nan 0.000 0.472 183 Q N -0.803 119.094 119.800 0.161 0.000 2.123 183 Q HA -0.103 4.235 4.340 -0.004 0.000 0.199 183 Q C 0.605 176.354 176.000 -0.418 0.000 0.966 183 Q CA 1.105 56.820 55.803 -0.147 0.000 0.845 183 Q CB 0.194 28.753 28.738 -0.297 0.000 0.907 183 Q HN 0.382 nan 8.270 nan 0.000 0.439 184 Y N -0.302 120.039 120.300 0.068 0.000 2.696 184 Y HA 0.147 4.695 4.550 -0.005 0.000 0.260 184 Y C 0.028 175.979 175.900 0.084 0.000 1.165 184 Y CA -1.328 56.705 58.100 -0.112 0.000 1.189 184 Y CB 0.315 38.616 38.460 -0.266 0.000 1.180 184 Y HN 0.042 nan 8.280 nan 0.000 0.538 185 F N -0.595 119.491 119.950 0.227 0.000 2.589 185 F HA 0.162 4.686 4.527 -0.004 0.000 0.352 185 F C 1.033 177.017 175.800 0.307 0.000 1.168 185 F CA -0.663 57.431 58.000 0.157 0.000 1.353 185 F CB 0.443 39.489 39.000 0.075 0.000 1.116 185 F HN 0.130 nan 8.300 nan 0.000 0.608 186 D N -0.157 120.302 120.400 0.098 0.000 2.946 186 D HA -0.257 4.381 4.640 -0.004 0.000 0.202 186 D C -0.103 176.283 176.300 0.143 0.000 1.068 186 D CA 1.521 55.622 54.000 0.167 0.000 1.011 186 D CB -1.520 39.295 40.800 0.024 0.000 1.105 186 D HN 0.856 nan 8.370 nan 0.000 0.425 187 H N -1.524 117.592 119.070 0.075 0.000 2.497 187 H HA 0.553 5.107 4.556 -0.003 0.000 0.348 187 H C -0.153 175.186 175.328 0.019 0.000 1.335 187 H CA 0.019 56.148 56.048 0.134 0.000 1.395 187 H CB 0.450 30.323 29.762 0.186 0.000 1.658 187 H HN -0.079 nan 8.280 nan 0.000 0.613 188 Y N -0.202 120.256 120.300 0.263 0.000 2.387 188 Y HA 0.373 4.920 4.550 -0.004 0.000 0.336 188 Y C -0.167 175.787 175.900 0.089 0.000 1.067 188 Y CA -0.508 57.691 58.100 0.165 0.000 1.114 188 Y CB 1.016 39.527 38.460 0.085 0.000 1.208 188 Y HN 0.296 nan 8.280 nan 0.000 0.458 189 I N 4.465 125.141 120.570 0.176 0.000 2.354 189 I HA 0.315 4.482 4.170 -0.004 0.000 0.286 189 I C 0.334 176.521 176.117 0.118 0.000 1.007 189 I CA -0.489 60.867 61.300 0.095 0.000 1.167 189 I CB 1.167 39.181 38.000 0.023 0.000 1.320 189 I HN 0.729 nan 8.210 nan 0.000 0.458 190 R N 4.908 125.464 120.500 0.094 0.000 3.772 190 R HA -0.322 4.016 4.340 -0.004 0.000 0.480 190 R C 1.131 177.508 176.300 0.129 0.000 0.241 190 R CA 2.151 58.298 56.100 0.080 0.000 1.508 190 R CB -1.297 29.034 30.300 0.052 0.000 0.956 190 R HN 0.748 nan 8.270 nan 0.000 0.583 191 A N 0.501 123.390 122.820 0.115 0.000 2.251 191 A HA 0.177 4.495 4.320 -0.004 0.000 0.209 191 A C -0.500 177.251 177.584 0.280 0.000 1.187 191 A CA 0.624 52.751 52.037 0.150 0.000 0.823 191 A CB -0.160 18.885 19.000 0.074 0.000 0.846 191 A HN 0.386 nan 8.150 nan 0.000 0.486 192 D N 0.177 120.729 120.400 0.255 0.000 2.249 192 D HA 0.147 4.785 4.640 -0.004 0.000 0.246 192 D C -0.584 175.816 176.300 0.166 0.000 1.114 192 D CA 0.096 54.219 54.000 0.205 0.000 0.854 192 D CB 0.451 41.321 40.800 0.117 0.000 1.132 192 D HN 0.490 nan 8.370 nan 0.000 0.461 193 H N 3.102 122.122 119.070 -0.083 0.000 2.723 193 H HA 0.216 4.770 4.556 -0.004 0.000 0.294 193 H C 0.075 175.271 175.328 -0.220 0.000 1.079 193 H CA -0.790 54.974 56.048 -0.473 0.000 1.411 193 H CB 0.603 30.168 29.762 -0.328 0.000 1.439 193 H HN 0.241 nan 8.280 nan 0.000 0.474 194 L N 5.373 126.486 121.223 -0.183 0.000 2.477 194 L HA -0.028 4.310 4.340 -0.004 0.000 0.272 194 L C 0.945 177.482 176.870 -0.555 0.000 1.157 194 L CA -0.036 54.689 54.840 -0.192 0.000 0.889 194 L CB 0.646 42.678 42.059 -0.044 0.000 1.158 194 L HN 0.669 nan 8.230 nan 0.000 0.473 195 S N 2.366 117.673 115.700 -0.656 0.000 2.666 195 S HA 0.189 4.657 4.470 -0.004 0.000 0.279 195 S C 0.526 174.846 174.600 -0.468 0.000 1.149 195 S CA -0.669 56.724 58.200 -1.346 0.000 1.020 195 S CB 0.901 63.595 63.200 -0.844 0.000 1.127 195 S HN 0.657 nan 8.310 nan 0.000 0.537 196 Q N -0.133 119.383 119.800 -0.474 0.000 2.415 196 Q HA 0.239 4.577 4.340 -0.004 0.000 0.206 196 Q C 0.934 176.810 176.000 -0.207 0.000 0.946 196 Q CA 0.327 55.992 55.803 -0.230 0.000 0.951 196 Q CB -0.259 28.188 28.738 -0.486 0.000 1.026 196 Q HN 1.133 nan 8.270 nan 0.000 0.510 197 G N 1.440 109.994 108.800 -0.410 0.000 2.246 197 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.273 197 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.273 197 G C -0.121 174.650 174.900 -0.216 0.000 1.055 197 G CA -0.097 44.614 45.100 -0.649 0.000 0.851 197 G HN 0.181 nan 8.290 nan 0.000 0.500 198 Q N -0.727 119.013 119.800 -0.100 0.000 2.312 198 Q HA 0.547 4.885 4.340 -0.004 0.000 0.236 198 Q C 1.689 177.726 176.000 0.062 0.000 0.965 198 Q CA 0.045 55.838 55.803 -0.017 0.000 0.894 198 Q CB 1.073 29.814 28.738 0.005 0.000 1.225 198 Q HN 0.919 nan 8.270 nan 0.000 0.478 199 I N -1.693 118.905 120.570 0.046 0.000 3.936 199 I HA 0.155 4.323 4.170 -0.004 0.000 0.330 199 I C 0.812 177.042 176.117 0.188 0.000 1.509 199 I CA -0.224 61.119 61.300 0.071 0.000 1.126 199 I CB -0.106 37.762 38.000 -0.220 0.000 1.115 199 I HN 0.482 nan 8.210 nan 0.000 0.424 200 N N 1.405 120.188 118.700 0.138 0.000 2.453 200 N HA -0.057 4.681 4.740 -0.004 0.000 0.183 200 N C 1.639 177.217 175.510 0.114 0.000 1.041 200 N CA 1.079 54.187 53.050 0.097 0.000 0.900 200 N CB -0.198 38.320 38.487 0.051 0.000 0.961 200 N HN 0.389 nan 8.380 nan 0.000 0.443 201 G N -1.482 107.422 108.800 0.174 0.000 3.284 201 G HA2 0.175 4.133 3.960 -0.004 0.000 0.236 201 G HA3 0.175 4.133 3.960 -0.004 0.000 0.236 201 G C -0.443 174.476 174.900 0.033 0.000 1.158 201 G CA -0.481 44.672 45.100 0.088 0.000 0.774 201 G HN 0.114 nan 8.290 nan 0.000 0.545 202 F N 0.777 120.714 119.950 -0.021 0.000 2.370 202 F HA 0.439 4.964 4.527 -0.003 0.000 0.324 202 F C -1.855 173.915 175.800 -0.051 0.000 1.116 202 F CA -2.557 55.419 58.000 -0.040 0.000 1.123 202 F CB 1.301 40.259 39.000 -0.071 0.000 1.238 202 F HN -0.152 nan 8.300 nan 0.000 0.536 203 P HA 0.134 nan 4.420 nan 0.000 0.271 203 P C -1.130 175.945 177.300 -0.375 0.000 1.216 203 P CA -0.350 62.700 63.100 -0.083 0.000 0.776 203 P CB 0.607 32.271 31.700 -0.059 0.000 0.881 204 S N 2.288 117.520 115.700 -0.780 0.000 2.541 204 S HA 0.363 4.830 4.470 -0.004 0.000 0.283 204 S C -0.870 173.575 174.600 -0.260 0.000 1.196 204 S CA -0.714 57.128 58.200 -0.597 0.000 1.062 204 S CB 0.430 63.111 63.200 -0.866 0.000 1.009 204 S HN 0.403 nan 8.310 nan 0.000 0.502 205 Y N 2.793 122.973 120.300 -0.199 0.000 2.452 205 Y HA 0.391 4.939 4.550 -0.003 0.000 0.348 205 Y C 0.340 176.193 175.900 -0.077 0.000 0.985 205 Y CA -0.598 57.441 58.100 -0.102 0.000 1.214 205 Y CB 0.513 38.966 38.460 -0.012 0.000 1.136 205 Y HN 0.661 nan 8.280 nan 0.000 0.523 206 R N 6.844 127.015 120.500 -0.549 0.000 2.265 206 R HA 0.244 4.582 4.340 -0.004 0.000 0.319 206 R C 0.659 176.680 176.300 -0.465 0.000 1.006 206 R CA -0.507 55.376 56.100 -0.362 0.000 0.880 206 R CB 1.238 31.397 30.300 -0.234 0.000 1.077 206 R HN 0.901 nan 8.270 nan 0.000 0.454 207 L N 2.705 123.811 121.223 -0.195 0.000 2.201 207 L HA -0.147 4.191 4.340 -0.004 0.000 0.212 207 L C 2.480 179.296 176.870 -0.089 0.000 1.105 207 L CA 1.269 56.056 54.840 -0.088 0.000 0.775 207 L CB -0.270 41.815 42.059 0.042 0.000 0.913 207 L HN 0.634 nan 8.230 nan 0.000 0.440 208 K N 1.288 121.634 120.400 -0.090 0.000 2.032 208 K HA -0.200 4.117 4.320 -0.004 0.000 0.209 208 K C 1.460 178.011 176.600 -0.081 0.000 1.048 208 K CA 2.054 58.304 56.287 -0.061 0.000 0.927 208 K CB -0.040 32.435 32.500 -0.042 0.000 0.712 208 K HN 0.585 nan 8.250 nan 0.000 0.441 209 N N -1.216 117.400 118.700 -0.140 0.000 2.184 209 N HA 0.141 4.879 4.740 -0.004 0.000 0.206 209 N C -0.067 175.352 175.510 -0.152 0.000 1.151 209 N CA 0.421 53.400 53.050 -0.119 0.000 0.878 209 N CB 0.853 39.281 38.487 -0.098 0.000 1.014 209 N HN 0.148 nan 8.380 nan 0.000 0.512 210 A N 1.260 123.919 122.820 -0.269 0.000 2.783 210 A HA -0.274 4.044 4.320 -0.004 0.000 0.292 210 A C 0.304 177.817 177.584 -0.119 0.000 1.495 210 A CA 1.406 53.299 52.037 -0.239 0.000 0.787 210 A CB -2.147 16.898 19.000 0.075 0.000 1.017 210 A HN 0.861 nan 8.150 nan 0.000 0.516 211 R N -1.812 118.468 120.500 -0.368 0.000 2.781 211 R HA 0.849 5.187 4.340 -0.004 0.000 0.269 211 R C -0.591 175.502 176.300 -0.345 0.000 1.025 211 R CA -1.222 54.714 56.100 -0.274 0.000 0.914 211 R CB 0.865 31.016 30.300 -0.248 0.000 1.236 211 R HN 0.283 nan 8.270 nan 0.000 0.465 212 L N 1.322 122.304 121.223 -0.402 0.000 2.397 212 L HA 0.318 4.656 4.340 -0.004 0.000 0.271 212 L C -0.100 176.642 176.870 -0.214 0.000 1.148 212 L CA -0.295 54.393 54.840 -0.253 0.000 0.825 212 L CB 0.597 42.481 42.059 -0.292 0.000 1.117 212 L HN 0.580 nan 8.230 nan 0.000 0.456 213 N N 1.829 120.432 118.700 -0.162 0.000 2.399 213 N HA 0.447 5.185 4.740 -0.004 0.000 0.280 213 N C -0.711 174.842 175.510 0.072 0.000 1.008 213 N CA -0.447 52.567 53.050 -0.060 0.000 0.894 213 N CB 2.282 40.742 38.487 -0.046 0.000 1.273 213 N HN 0.648 nan 8.380 nan 0.000 0.486 214 A N 1.713 124.582 122.820 0.082 0.000 2.371 214 A HA 0.212 4.530 4.320 -0.004 0.000 0.257 214 A C 1.538 179.183 177.584 0.103 0.000 1.089 214 A CA -0.430 51.666 52.037 0.098 0.000 0.794 214 A CB 0.443 19.461 19.000 0.029 0.000 1.029 214 A HN 0.504 nan 8.150 nan 0.000 0.488 215 V N 1.610 121.483 119.914 -0.068 0.000 2.252 215 V HA -0.282 3.836 4.120 -0.004 0.000 0.249 215 V C 2.217 177.869 176.094 -0.737 0.000 1.056 215 V CA 2.661 64.556 62.300 -0.675 0.000 1.022 215 V CB -1.268 30.131 31.823 -0.706 0.000 0.641 215 V HN 0.977 nan 8.190 nan 0.000 0.445 216 H N -0.828 117.935 119.070 -0.512 0.000 2.491 216 H HA -0.088 4.466 4.556 -0.003 0.000 0.290 216 H C 2.083 177.275 175.328 -0.226 0.000 1.050 216 H CA 1.380 57.169 56.048 -0.432 0.000 1.309 216 H CB -0.384 29.358 29.762 -0.034 0.000 1.392 216 H HN 0.442 nan 8.280 nan 0.000 0.554 217 D N 0.174 120.586 120.400 0.020 0.000 2.103 217 D HA -0.107 4.531 4.640 -0.004 0.000 0.199 217 D C 2.371 178.687 176.300 0.025 0.000 0.978 217 D CA 0.683 54.716 54.000 0.055 0.000 0.829 217 D CB 0.173 41.012 40.800 0.066 0.000 0.981 217 D HN 0.071 nan 8.370 nan 0.000 0.464 218 R N -0.344 120.151 120.500 -0.008 0.000 2.083 218 R HA -0.056 4.282 4.340 -0.004 0.000 0.237 218 R C 2.509 178.861 176.300 0.085 0.000 1.137 218 R CA 1.361 57.491 56.100 0.049 0.000 0.951 218 R CB -0.910 29.418 30.300 0.045 0.000 0.851 218 R HN 0.278 nan 8.270 nan 0.000 0.434 219 F N -0.296 119.485 119.950 -0.283 0.000 2.134 219 F HA -0.205 4.321 4.527 -0.002 0.000 0.299 219 F C 2.593 178.241 175.800 -0.254 0.000 1.097 219 F CA 0.955 58.685 58.000 -0.450 0.000 1.264 219 F CB -0.262 38.048 39.000 -1.149 0.000 1.001 219 F HN 0.142 nan 8.300 nan 0.000 0.479 220 R N 1.346 121.880 120.500 0.058 0.000 2.081 220 R HA -0.041 4.297 4.340 -0.004 0.000 0.235 220 R C 1.508 177.889 176.300 0.136 0.000 1.131 220 R CA 0.938 57.190 56.100 0.253 0.000 0.960 220 R CB -0.710 29.743 30.300 0.255 0.000 0.856 220 R HN 0.230 nan 8.270 nan 0.000 0.436 224 R N 2.011 122.508 120.500 -0.005 0.000 2.103 224 R HA -0.207 4.131 4.340 -0.004 0.000 0.242 224 R C 0.894 177.192 176.300 -0.003 0.000 1.142 224 R CA 2.505 58.599 56.100 -0.011 0.000 0.960 224 R CB -0.111 30.194 30.300 0.009 0.000 0.858 224 R HN 0.273 nan 8.270 nan 0.000 0.439 225 D N -0.080 120.325 120.400 0.009 0.000 2.363 225 D HA -0.060 4.577 4.640 -0.004 0.000 0.226 225 D C 1.171 177.473 176.300 0.003 0.000 1.020 225 D CA 1.237 55.242 54.000 0.008 0.000 0.892 225 D CB 0.230 41.040 40.800 0.016 0.000 0.900 225 D HN 0.455 nan 8.370 nan 0.000 0.531 226 T N -1.872 112.685 114.554 0.005 0.000 3.252 226 T HA 0.063 4.410 4.350 -0.004 0.000 0.250 226 T C 0.679 175.381 174.700 0.003 0.000 1.123 226 T CA -0.448 61.657 62.100 0.008 0.000 1.006 226 T CB -0.285 68.603 68.868 0.034 0.000 0.992 226 T HN 0.045 nan 8.240 nan 0.000 0.547 227 R N 0.153 120.650 120.500 -0.005 0.000 3.205 227 R HA -0.096 4.242 4.340 -0.004 0.000 0.249 227 R C 0.379 176.670 176.300 -0.016 0.000 0.937 227 R CA 0.327 56.421 56.100 -0.011 0.000 0.641 227 R CB -2.000 28.294 30.300 -0.009 0.000 1.114 227 R HN 0.709 nan 8.270 nan 0.000 0.451 228 G N -0.848 107.934 108.800 -0.030 0.000 2.733 228 G HA2 0.610 4.568 3.960 -0.004 0.000 0.288 228 G HA3 0.610 4.568 3.960 -0.004 0.000 0.288 228 G C -0.840 173.995 174.900 -0.109 0.000 1.373 228 G CA -0.691 44.376 45.100 -0.055 0.000 0.895 228 G HN 0.060 nan 8.290 nan 0.000 0.479 229 V N 2.901 122.709 119.914 -0.178 0.000 2.333 229 V HA 0.363 4.481 4.120 -0.004 0.000 0.274 229 V C -1.581 174.273 176.094 -0.400 0.000 1.028 229 V CA -1.108 61.056 62.300 -0.228 0.000 0.851 229 V CB 0.988 32.683 31.823 -0.213 0.000 1.000 229 V HN 0.636 nan 8.190 nan 0.000 0.456 230 P HA 0.293 nan 4.420 nan 0.000 0.274 230 P C -0.421 176.518 177.300 -0.601 0.000 1.246 230 P CA -0.347 62.530 63.100 -0.371 0.000 0.795 230 P CB 0.728 32.417 31.700 -0.018 0.000 1.006 231 F N -0.293 119.293 119.950 -0.607 0.000 2.399 231 F HA 0.382 4.905 4.527 -0.007 0.000 0.313 231 F C 1.453 176.864 175.800 -0.647 0.000 1.202 231 F CA -0.488 57.038 58.000 -0.790 0.000 1.192 231 F CB 0.121 38.353 39.000 -1.280 0.000 1.256 231 F HN 0.280 nan 8.300 nan 0.000 0.558 232 A N 0.788 123.472 122.820 -0.227 0.000 2.407 232 A HA 0.484 4.802 4.320 -0.004 0.000 0.248 232 A C -0.269 177.315 177.584 0.001 0.000 1.082 232 A CA -0.708 51.276 52.037 -0.089 0.000 0.785 232 A CB -0.012 18.953 19.000 -0.057 0.000 1.020 232 A HN 0.722 nan 8.150 nan 0.000 0.489 233 V N 0.803 120.791 119.914 0.123 0.000 2.843 233 V HA 0.543 4.661 4.120 -0.004 0.000 0.305 233 V C 1.306 177.314 176.094 -0.143 0.000 1.065 233 V CA 0.175 62.591 62.300 0.192 0.000 1.116 233 V CB 0.120 32.037 31.823 0.156 0.000 0.968 233 V HN 2.524 nan 8.190 nan 0.000 0.487 234 G N 2.488 111.152 108.800 -0.226 0.000 2.189 234 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.267 234 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.267 234 G C 0.405 175.266 174.900 -0.065 0.000 0.975 234 G CA 0.723 45.506 45.100 -0.528 0.000 0.644 234 G HN 1.981 nan 8.290 nan 0.000 0.537 235 S N -0.037 115.654 115.700 -0.015 0.000 2.600 235 S HA 0.566 5.034 4.470 -0.004 0.000 0.265 235 S C -0.756 173.834 174.600 -0.018 0.000 1.325 235 S CA -0.491 57.678 58.200 -0.053 0.000 1.002 235 S CB 1.881 64.991 63.200 -0.149 0.000 0.921 235 S HN -0.001 nan 8.310 nan 0.000 0.554 236 P HA -0.041 nan 4.420 nan 0.000 0.218 236 P C 0.976 178.225 177.300 -0.086 0.000 1.149 236 P CA 1.107 64.190 63.100 -0.028 0.000 0.817 236 P CB 0.024 31.698 31.700 -0.043 0.000 0.785 237 E N -1.298 118.750 120.200 -0.253 0.000 2.072 237 E HA -0.096 4.252 4.350 -0.004 0.000 0.191 237 E C 1.765 178.262 176.600 -0.171 0.000 0.985 237 E CA 1.123 57.252 56.400 -0.453 0.000 0.801 237 E CB -0.802 28.182 29.700 -1.194 0.000 0.750 237 E HN 0.321 nan 8.360 nan 0.000 0.452 238 F N -0.349 119.460 119.950 -0.235 0.000 2.367 238 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 238 F C 1.996 177.771 175.800 -0.041 0.000 1.094 238 F CA -0.162 57.694 58.000 -0.239 0.000 1.409 238 F CB 0.214 38.826 39.000 -0.647 0.000 1.064 238 F HN -0.069 nan 8.300 nan 0.000 0.528 239 V N 0.210 120.295 119.914 0.284 0.000 2.295 239 V HA -0.325 3.792 4.120 -0.004 0.000 0.246 239 V C 2.560 178.805 176.094 0.252 0.000 1.049 239 V CA 1.875 64.379 62.300 0.340 0.000 1.024 239 V CB -1.101 30.876 31.823 0.258 0.000 0.648 239 V HN 0.348 nan 8.190 nan 0.000 0.447 240 A N -0.200 122.713 122.820 0.155 0.000 1.877 240 A HA -0.210 4.107 4.320 -0.004 0.000 0.216 240 A C 2.169 179.838 177.584 0.142 0.000 1.186 240 A CA 2.152 54.260 52.037 0.119 0.000 0.620 240 A CB -0.619 18.396 19.000 0.024 0.000 0.822 240 A HN 0.452 nan 8.150 nan 0.000 0.443 241 L N 0.053 121.357 121.223 0.134 0.000 2.083 241 L HA -0.133 4.205 4.340 -0.004 0.000 0.209 241 L C 2.255 179.277 176.870 0.252 0.000 1.083 241 L CA 2.606 57.513 54.840 0.113 0.000 0.752 241 L CB -0.581 41.448 42.059 -0.051 0.000 0.899 241 L HN 0.617 nan 8.230 nan 0.000 0.433 242 E N -0.827 119.644 120.200 0.452 0.000 2.077 242 E HA -0.271 4.077 4.350 -0.004 0.000 0.193 242 E C 2.193 178.964 176.600 0.285 0.000 0.989 242 E CA 1.435 58.123 56.400 0.479 0.000 0.800 242 E CB -0.248 29.721 29.700 0.447 0.000 0.746 242 E HN 0.432 nan 8.360 nan 0.000 0.452 243 L N 0.433 121.813 121.223 0.262 0.000 2.012 243 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 243 L C 2.216 179.224 176.870 0.230 0.000 1.073 243 L CA 1.983 56.967 54.840 0.240 0.000 0.748 243 L CB -0.967 41.251 42.059 0.265 0.000 0.891 243 L HN 0.290 nan 8.230 nan 0.000 0.431 244 Y N -0.879 119.460 120.300 0.064 0.000 2.184 244 Y HA -0.141 4.408 4.550 -0.001 0.000 0.290 244 Y C 2.308 178.169 175.900 -0.065 0.000 1.129 244 Y CA 1.981 60.004 58.100 -0.127 0.000 1.144 244 Y CB -0.474 37.749 38.460 -0.394 0.000 0.995 244 Y HN 0.003 nan 8.280 nan 0.000 0.513 245 V N 0.595 120.435 119.914 -0.124 0.000 2.407 245 V HA -0.297 3.820 4.120 -0.004 0.000 0.248 245 V C 2.694 178.725 176.094 -0.105 0.000 1.055 245 V CA 1.653 63.843 62.300 -0.183 0.000 1.049 245 V CB -1.617 30.258 31.823 0.086 0.000 0.662 245 V HN 0.554 nan 8.190 nan 0.000 0.455 246 A N 0.879 123.706 122.820 0.011 0.000 1.940 246 A HA -0.248 4.070 4.320 -0.004 0.000 0.219 246 A C 2.529 180.123 177.584 0.015 0.000 1.176 246 A CA 2.401 54.456 52.037 0.030 0.000 0.631 246 A CB -0.757 18.291 19.000 0.080 0.000 0.814 246 A HN 0.709 nan 8.150 nan 0.000 0.446 247 S N -0.487 115.219 115.700 0.010 0.000 2.481 247 S HA -0.090 4.378 4.470 -0.004 0.000 0.231 247 S C 1.772 176.459 174.600 0.145 0.000 0.996 247 S CA 0.872 59.129 58.200 0.094 0.000 0.942 247 S CB -0.407 62.903 63.200 0.184 0.000 0.768 247 S HN 0.621 nan 8.310 nan 0.000 0.520 248 R N 0.606 121.066 120.500 -0.066 0.000 2.280 248 R HA 0.103 4.441 4.340 -0.004 0.000 0.207 248 R C 1.812 178.097 176.300 -0.026 0.000 1.043 248 R CA 0.857 56.920 56.100 -0.062 0.000 1.006 248 R CB -0.327 29.835 30.300 -0.230 0.000 0.885 248 R HN 0.568 nan 8.270 nan 0.000 0.467 249 G N -0.066 108.726 108.800 -0.013 0.000 3.453 249 G HA2 -0.011 3.947 3.960 -0.004 0.000 0.263 249 G HA3 -0.011 3.947 3.960 -0.004 0.000 0.263 249 G C -0.192 174.713 174.900 0.008 0.000 1.060 249 G CA -0.489 44.605 45.100 -0.009 0.000 0.793 249 G HN 0.066 nan 8.290 nan 0.000 0.532 250 N N 1.251 119.970 118.700 0.031 0.000 2.411 250 N HA 0.311 5.049 4.740 -0.004 0.000 0.261 250 N C 1.409 176.924 175.510 0.009 0.000 1.248 250 N CA 1.510 54.578 53.050 0.029 0.000 0.885 250 N CB 1.050 39.571 38.487 0.057 0.000 1.062 250 N HN 0.394 nan 8.380 nan 0.000 0.471 251 G N 1.367 110.167 108.800 -0.000 0.000 2.254 251 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.225 251 G HA3 -0.234 3.723 3.960 -0.004 0.000 0.225 251 G C 0.161 175.053 174.900 -0.014 0.000 1.003 251 G CA -0.322 44.773 45.100 -0.008 0.000 0.622 251 G HN 0.463 nan 8.290 nan 0.000 0.507 252 L N 1.995 123.211 121.223 -0.012 0.000 2.452 252 L HA 0.496 4.834 4.340 -0.004 0.000 0.267 252 L C 1.009 177.866 176.870 -0.022 0.000 1.188 252 L CA -0.364 54.466 54.840 -0.016 0.000 0.821 252 L CB 1.028 43.083 42.059 -0.007 0.000 1.102 252 L HN 0.190 nan 8.230 nan 0.000 0.470 253 S N 0.650 116.328 115.700 -0.037 0.000 2.580 253 S HA 0.183 4.651 4.470 -0.004 0.000 0.274 253 S C -0.050 174.526 174.600 -0.040 0.000 1.329 253 S CA -0.844 57.328 58.200 -0.047 0.000 1.036 253 S CB 1.340 64.499 63.200 -0.068 0.000 0.919 253 S HN 0.290 nan 8.310 nan 0.000 0.515 254 V N 2.521 122.409 119.914 -0.044 0.000 2.644 254 V HA -0.020 4.098 4.120 -0.004 0.000 0.305 254 V C 1.268 177.332 176.094 -0.051 0.000 1.053 254 V CA 0.924 63.200 62.300 -0.039 0.000 1.186 254 V CB 0.317 32.108 31.823 -0.054 0.000 0.895 254 V HN 1.015 nan 8.190 nan 0.000 0.490 255 E N 2.214 122.392 120.200 -0.036 0.000 2.606 255 E HA 0.206 4.554 4.350 -0.004 0.000 0.224 255 E C 0.998 177.570 176.600 -0.048 0.000 0.930 255 E CA 0.131 56.498 56.400 -0.056 0.000 1.125 255 E CB 0.889 30.563 29.700 -0.043 0.000 1.123 255 E HN 0.879 nan 8.360 nan 0.000 0.522 256 G N 3.002 111.783 108.800 -0.032 0.000 2.483 256 G HA2 0.189 4.147 3.960 -0.004 0.000 0.248 256 G HA3 0.189 4.147 3.960 -0.004 0.000 0.248 256 G C -2.493 172.377 174.900 -0.050 0.000 1.248 256 G CA -0.833 44.244 45.100 -0.038 0.000 0.838 256 G HN -0.024 nan 8.290 nan 0.000 0.566 257 P HA 0.192 nan 4.420 nan 0.000 0.286 257 P C 0.066 177.344 177.300 -0.036 0.000 1.269 257 P CA -0.288 62.784 63.100 -0.046 0.000 0.787 257 P CB 1.538 33.230 31.700 -0.014 0.000 0.920 258 S N 2.365 118.032 115.700 -0.054 0.000 2.707 258 S HA 0.541 5.009 4.470 -0.004 0.000 0.276 258 S C 0.020 174.652 174.600 0.053 0.000 1.179 258 S CA -0.704 57.494 58.200 -0.004 0.000 0.992 258 S CB 0.744 63.941 63.200 -0.005 0.000 1.030 258 S HN 0.257 nan 8.310 nan 0.000 0.554 259 V N 1.896 121.883 119.914 0.121 0.000 2.448 259 V HA 0.639 4.757 4.120 -0.004 0.000 0.295 259 V C -0.127 176.051 176.094 0.138 0.000 1.025 259 V CA -0.682 61.721 62.300 0.172 0.000 0.859 259 V CB 1.204 33.144 31.823 0.195 0.000 0.988 259 V HN 0.801 nan 8.190 nan 0.000 0.431 260 R N 2.776 123.327 120.500 0.085 0.000 2.836 260 R HA 0.459 4.797 4.340 -0.004 0.000 0.269 260 R C -0.350 175.973 176.300 0.039 0.000 1.010 260 R CA -0.865 55.270 56.100 0.057 0.000 0.930 260 R CB 1.745 32.051 30.300 0.011 0.000 1.218 260 R HN 0.878 nan 8.270 nan 0.000 0.473 261 N N 0.000 118.729 118.700 0.048 0.000 1.763 261 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 261 N CA 0.000 53.072 53.050 0.037 0.000 0.885 261 N CB 0.000 38.523 38.487 0.060 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667