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 1eyl_1_A DATA FIRST_RESID 2 DATA SEQUENCE EFDDDLVDAE GNLVENGGTY YLLPHIWAHG GGIETAKTGN EPcPLTVVRS DATA SEQUENCE PNEVSKGEPI RISSQFLSLF IPRGSLVALG FANPPScAAS PWWTVVDSPQ DATA SEQUENCE GPAVKLSQQK LPEKDILVFK FEKVSHSNIH VYKLLYcQHD EEDVKcDQYI DATA SEQUENCE GIHRDRNGNR RLVVTEENPL ELVLLKAKS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.692 176.600 0.153 0.000 1.382 2 E CA 0.000 56.445 56.400 0.076 0.000 0.976 2 E CB 0.000 29.723 29.700 0.039 0.000 0.812 3 F N 1.715 121.663 119.950 -0.003 0.000 2.499 3 F HA 0.612 5.139 4.527 0.000 0.000 0.333 3 F C 0.186 175.989 175.800 0.003 0.000 1.138 3 F CA -1.410 56.589 58.000 -0.001 0.000 0.945 3 F CB 1.982 40.985 39.000 0.004 0.000 1.181 3 F HN 0.500 nan 8.300 nan 0.000 0.435 4 D N 2.003 122.277 120.400 -0.209 0.000 2.149 4 D HA -0.139 4.501 4.640 0.000 0.000 0.198 4 D C 0.403 176.363 176.300 -0.566 0.000 0.990 4 D CA 2.234 56.061 54.000 -0.290 0.000 0.839 4 D CB -0.193 40.541 40.800 -0.110 0.000 0.948 4 D HN 0.743 nan 8.370 nan 0.000 0.460 5 D N 1.303 121.015 120.400 -1.147 0.000 2.803 5 D HA -0.148 4.492 4.640 0.000 0.000 0.233 5 D C -1.143 174.964 176.300 -0.323 0.000 1.182 5 D CA 0.282 53.698 54.000 -0.974 0.000 0.726 5 D CB -0.776 39.432 40.800 -0.987 0.000 0.987 5 D HN 0.119 nan 8.370 nan 0.000 0.412 6 D N 0.560 120.841 120.400 -0.199 0.000 2.400 6 D HA 0.136 4.776 4.640 0.000 0.000 0.238 6 D C 1.177 177.408 176.300 -0.115 0.000 1.157 6 D CA -0.180 53.749 54.000 -0.118 0.000 0.889 6 D CB 0.518 41.255 40.800 -0.104 0.000 1.199 6 D HN 0.330 nan 8.370 nan 0.000 0.436 7 L N 0.957 122.092 121.223 -0.146 0.000 2.485 7 L HA 0.077 4.417 4.340 0.000 0.000 0.275 7 L C 0.038 176.769 176.870 -0.233 0.000 1.207 7 L CA -0.096 54.589 54.840 -0.257 0.000 0.855 7 L CB 0.372 42.154 42.059 -0.462 0.000 1.114 7 L HN -0.003 nan 8.230 nan 0.000 0.485 8 V N 1.353 121.156 119.914 -0.185 0.000 2.604 8 V HA 0.246 4.366 4.120 0.000 0.000 0.305 8 V C -0.240 175.771 176.094 -0.138 0.000 1.043 8 V CA -0.973 61.156 62.300 -0.286 0.000 0.888 8 V CB 1.941 33.280 31.823 -0.806 0.000 0.995 8 V HN 0.835 nan 8.190 nan 0.000 0.429 9 D N 3.728 124.065 120.400 -0.104 0.000 2.433 9 D HA 0.377 5.017 4.640 0.000 0.000 0.255 9 D C 1.204 177.552 176.300 0.079 0.000 1.226 9 D CA 0.033 54.032 54.000 -0.001 0.000 1.015 9 D CB 1.213 42.081 40.800 0.113 0.000 1.091 9 D HN 0.513 nan 8.370 nan 0.000 0.527 10 A N -0.405 122.494 122.820 0.131 0.000 2.019 10 A HA -0.170 4.150 4.320 0.000 0.000 0.219 10 A C 1.692 179.353 177.584 0.129 0.000 1.164 10 A CA 1.293 53.417 52.037 0.146 0.000 0.644 10 A CB -0.714 18.387 19.000 0.168 0.000 0.805 10 A HN 0.679 nan 8.150 nan 0.000 0.449 11 E N -1.758 118.509 120.200 0.112 0.000 2.463 11 E HA 0.317 4.667 4.350 0.000 0.000 0.193 11 E C 0.968 177.610 176.600 0.071 0.000 1.041 11 E CA 0.228 56.683 56.400 0.090 0.000 0.879 11 E CB 0.070 29.820 29.700 0.083 0.000 0.997 11 E HN 0.694 nan 8.360 nan 0.000 0.478 12 G N 1.573 110.412 108.800 0.065 0.000 2.157 12 G HA2 -0.209 3.751 3.960 0.000 0.000 0.239 12 G HA3 -0.209 3.751 3.960 0.000 0.000 0.239 12 G C -0.107 174.779 174.900 -0.022 0.000 0.982 12 G CA -0.339 44.782 45.100 0.035 0.000 0.650 12 G HN 0.160 nan 8.290 nan 0.000 0.527 13 N N 0.280 118.972 118.700 -0.012 0.000 2.443 13 N HA 0.551 5.291 4.740 0.000 0.000 0.295 13 N C 0.761 176.227 175.510 -0.072 0.000 1.076 13 N CA -0.574 52.460 53.050 -0.028 0.000 0.919 13 N CB 1.258 39.766 38.487 0.035 0.000 1.176 13 N HN 0.235 nan 8.380 nan 0.000 0.487 14 L N 1.092 122.218 121.223 -0.161 0.000 2.514 14 L HA 0.046 4.386 4.340 0.000 0.000 0.280 14 L C 0.422 177.297 176.870 0.008 0.000 1.223 14 L CA -0.291 54.418 54.840 -0.218 0.000 0.864 14 L CB 0.168 41.838 42.059 -0.648 0.000 1.118 14 L HN 0.123 nan 8.230 nan 0.000 0.494 15 V N 3.378 123.258 119.914 -0.057 0.000 2.599 15 V HA -0.047 4.074 4.120 0.000 0.000 0.300 15 V C 0.569 176.781 176.094 0.198 0.000 1.034 15 V CA -0.062 62.184 62.300 -0.090 0.000 1.115 15 V CB 0.433 31.983 31.823 -0.455 0.000 0.934 15 V HN 0.698 nan 8.190 nan 0.000 0.485 16 E N 3.624 124.006 120.200 0.302 0.000 2.289 16 E HA 0.128 4.479 4.350 0.000 0.000 0.278 16 E C -0.024 176.649 176.600 0.121 0.000 1.032 16 E CA -0.528 55.999 56.400 0.212 0.000 0.854 16 E CB 0.550 30.357 29.700 0.178 0.000 1.046 16 E HN 0.583 nan 8.360 nan 0.000 0.409 17 N N 1.786 120.496 118.700 0.016 0.000 2.452 17 N HA 0.014 4.754 4.740 0.000 0.000 0.266 17 N C 0.716 176.245 175.510 0.032 0.000 1.209 17 N CA 1.288 54.348 53.050 0.018 0.000 0.929 17 N CB 0.539 39.018 38.487 -0.014 0.000 1.063 17 N HN 0.732 nan 8.380 nan 0.000 0.472 18 G N 1.599 110.442 108.800 0.071 0.000 2.176 18 G HA2 -0.187 3.773 3.960 0.000 0.000 0.253 18 G HA3 -0.187 3.773 3.960 0.000 0.000 0.253 18 G C 0.520 175.473 174.900 0.089 0.000 0.979 18 G CA 0.190 45.342 45.100 0.087 0.000 0.641 18 G HN 0.917 nan 8.290 nan 0.000 0.530 19 G N -0.350 108.536 108.800 0.142 0.000 2.599 19 G HA2 0.643 4.603 3.960 0.000 0.000 0.264 19 G HA3 0.643 4.603 3.960 0.000 0.000 0.264 19 G C 0.349 175.300 174.900 0.084 0.000 1.200 19 G CA 0.721 45.892 45.100 0.119 0.000 0.896 19 G HN 1.317 nan 8.290 nan 0.000 0.536 20 T N -1.693 112.737 114.554 -0.207 0.000 2.771 20 T HA 0.634 4.984 4.350 0.000 0.000 0.281 20 T C -1.089 173.219 174.700 -0.654 0.000 0.982 20 T CA -0.531 61.406 62.100 -0.273 0.000 0.978 20 T CB 1.042 69.755 68.868 -0.259 0.000 0.930 20 T HN 0.370 nan 8.240 nan 0.000 0.447 21 Y N 0.650 120.817 120.300 -0.223 0.000 2.545 21 Y HA 0.511 5.061 4.550 -0.000 0.000 0.348 21 Y C -0.530 175.235 175.900 -0.225 0.000 1.002 21 Y CA -1.613 56.356 58.100 -0.219 0.000 1.039 21 Y CB 1.779 40.176 38.460 -0.106 0.000 1.271 21 Y HN 0.653 nan 8.280 nan 0.000 0.467 22 Y N 2.006 122.400 120.300 0.156 0.000 2.313 22 Y HA 0.393 4.944 4.550 0.001 0.000 0.332 22 Y C -0.567 175.438 175.900 0.175 0.000 1.071 22 Y CA -0.777 57.411 58.100 0.147 0.000 1.169 22 Y CB 0.664 39.192 38.460 0.113 0.000 1.192 22 Y HN 0.264 nan 8.280 nan 0.000 0.487 23 L N 5.511 126.933 121.223 0.332 0.000 2.315 23 L HA 0.313 4.653 4.340 0.000 0.000 0.278 23 L C -0.577 176.451 176.870 0.264 0.000 1.088 23 L CA 0.033 55.038 54.840 0.276 0.000 0.899 23 L CB -0.282 41.949 42.059 0.286 0.000 1.277 23 L HN 0.483 nan 8.230 nan 0.000 0.431 24 L N 4.639 126.009 121.223 0.245 0.000 2.334 24 L HA 0.595 4.935 4.340 0.000 0.000 0.275 24 L C -2.011 174.991 176.870 0.220 0.000 1.036 24 L CA -2.135 52.836 54.840 0.218 0.000 0.807 24 L CB 1.380 43.564 42.059 0.207 0.000 1.231 24 L HN 0.292 nan 8.230 nan 0.000 0.438 25 P HA -0.037 nan 4.420 nan 0.000 0.268 25 P C 0.259 177.681 177.300 0.204 0.000 1.205 25 P CA 0.077 63.297 63.100 0.201 0.000 0.771 25 P CB 0.474 32.283 31.700 0.183 0.000 0.858 26 H N 2.890 121.999 119.070 0.065 0.000 2.319 26 H HA -0.065 4.491 4.556 0.001 0.000 0.299 26 H C 0.339 175.581 175.328 -0.144 0.000 1.092 26 H CA 0.750 56.790 56.048 -0.012 0.000 1.302 26 H CB 0.232 29.969 29.762 -0.042 0.000 1.373 26 H HN 0.197 nan 8.280 nan 0.000 0.497 27 I N 1.794 122.118 120.570 -0.410 0.000 2.396 27 I HA -0.206 3.964 4.170 0.000 0.000 0.289 27 I C 0.762 176.693 176.117 -0.310 0.000 1.056 27 I CA -0.109 60.792 61.300 -0.665 0.000 1.365 27 I CB 0.266 37.679 38.000 -0.978 0.000 1.407 27 I HN 0.503 nan 8.210 nan 0.000 0.509 28 W N 4.894 126.067 121.300 -0.211 0.000 2.342 28 W HA -0.166 4.493 4.660 -0.002 0.000 0.297 28 W C 2.088 178.569 176.519 -0.064 0.000 1.213 28 W CA 1.073 58.359 57.345 -0.098 0.000 1.251 28 W CB -1.114 28.302 29.460 -0.074 0.000 1.136 28 W HN 0.655 nan 8.180 nan 0.000 0.526 29 A N -0.726 122.157 122.820 0.106 0.000 2.209 29 A HA -0.110 4.211 4.320 0.000 0.000 0.212 29 A C 1.304 179.026 177.584 0.230 0.000 1.158 29 A CA 0.792 52.912 52.037 0.137 0.000 0.742 29 A CB -1.299 17.767 19.000 0.109 0.000 0.790 29 A HN 0.491 nan 8.150 nan 0.000 0.472 30 H N -0.726 118.378 119.070 0.057 0.000 2.555 30 H HA 0.364 4.920 4.556 -0.000 0.000 0.283 30 H C 1.238 176.600 175.328 0.056 0.000 1.037 30 H CA -0.241 55.834 56.048 0.044 0.000 1.169 30 H CB 0.092 29.873 29.762 0.032 0.000 1.375 30 H HN 0.654 nan 8.280 nan 0.000 0.582 31 G N -0.425 108.480 108.800 0.175 0.000 2.352 31 G HA2 0.018 3.978 3.960 0.000 0.000 0.324 31 G HA3 0.018 3.978 3.960 0.000 0.000 0.324 31 G C -0.100 174.868 174.900 0.113 0.000 1.249 31 G CA -0.618 44.552 45.100 0.117 0.000 1.053 31 G HN 0.433 nan 8.290 nan 0.000 0.492 32 G N -1.144 107.711 108.800 0.093 0.000 3.122 32 G HA2 0.863 4.823 3.960 0.000 0.000 0.180 32 G HA3 0.863 4.823 3.960 0.000 0.000 0.180 32 G C 0.767 175.735 174.900 0.112 0.000 1.279 32 G CA 0.495 45.645 45.100 0.084 0.000 0.987 32 G HN 1.809 nan 8.290 nan 0.000 0.589 33 G N -1.234 107.631 108.800 0.107 0.000 2.553 33 G HA2 0.433 4.393 3.960 0.000 0.000 0.278 33 G HA3 0.433 4.393 3.960 0.000 0.000 0.278 33 G C -0.169 174.841 174.900 0.184 0.000 1.349 33 G CA -0.490 44.710 45.100 0.166 0.000 1.037 33 G HN 0.365 nan 8.290 nan 0.000 0.508 34 I N 0.105 120.830 120.570 0.259 0.000 2.440 34 I HA 0.438 4.608 4.170 0.000 0.000 0.294 34 I C 0.422 176.752 176.117 0.354 0.000 0.995 34 I CA -0.002 61.468 61.300 0.283 0.000 1.306 34 I CB 1.019 39.233 38.000 0.357 0.000 1.407 34 I HN 0.608 nan 8.210 nan 0.000 0.501 35 E N 2.133 122.485 120.200 0.255 0.000 2.415 35 E HA 0.561 4.911 4.350 0.000 0.000 0.255 35 E C -0.897 175.702 176.600 -0.000 0.000 0.936 35 E CA -0.663 55.811 56.400 0.122 0.000 0.876 35 E CB 2.315 32.037 29.700 0.036 0.000 1.696 35 E HN 0.694 nan 8.360 nan 0.000 0.435 36 T N -1.707 112.745 114.554 -0.171 0.000 2.916 36 T HA 0.885 5.235 4.350 0.000 0.000 0.292 36 T C -0.853 173.780 174.700 -0.113 0.000 1.055 36 T CA -0.766 61.224 62.100 -0.184 0.000 1.009 36 T CB 1.782 70.454 68.868 -0.326 0.000 1.118 36 T HN 0.539 nan 8.240 nan 0.000 0.497 37 A N 1.198 123.967 122.820 -0.085 0.000 2.587 37 A HA 0.763 5.083 4.320 0.000 0.000 0.293 37 A C -0.836 176.718 177.584 -0.051 0.000 1.087 37 A CA -1.054 50.948 52.037 -0.060 0.000 0.692 37 A CB 1.674 20.649 19.000 -0.041 0.000 1.291 37 A HN 0.947 nan 8.150 nan 0.000 0.407 38 K N 1.588 121.964 120.400 -0.040 0.000 2.267 38 K HA 0.487 4.807 4.320 0.000 0.000 0.282 38 K C -0.228 176.360 176.600 -0.021 0.000 1.078 38 K CA 0.242 56.511 56.287 -0.030 0.000 0.903 38 K CB 0.406 32.890 32.500 -0.027 0.000 1.111 38 K HN 0.915 nan 8.250 nan 0.000 0.475 39 T N 0.510 115.055 114.554 -0.016 0.000 2.910 39 T HA 0.647 4.997 4.350 0.000 0.000 0.287 39 T C 0.862 175.559 174.700 -0.004 0.000 1.050 39 T CA -0.044 62.050 62.100 -0.009 0.000 1.011 39 T CB 1.479 70.345 68.868 -0.004 0.000 1.195 39 T HN 0.712 nan 8.240 nan 0.000 0.540 40 G N 1.820 110.620 108.800 0.000 0.000 2.661 40 G HA2 -0.368 3.592 3.960 0.000 0.000 0.327 40 G HA3 -0.368 3.592 3.960 0.000 0.000 0.327 40 G C 0.488 175.387 174.900 -0.001 0.000 1.320 40 G CA 0.820 45.921 45.100 0.001 0.000 0.997 40 G HN 1.017 nan 8.290 nan 0.000 0.543 41 N N 1.796 120.496 118.700 -0.000 0.000 2.314 41 N HA 0.254 4.994 4.740 0.000 0.000 0.200 41 N C 0.182 175.691 175.510 -0.001 0.000 1.135 41 N CA 0.152 53.202 53.050 -0.000 0.000 0.835 41 N CB 0.278 38.766 38.487 0.001 0.000 0.989 41 N HN 0.609 nan 8.380 nan 0.000 0.478 42 E N 1.481 121.680 120.200 -0.002 0.000 2.442 42 E HA -0.038 4.312 4.350 0.000 0.000 0.262 42 E C -1.358 175.240 176.600 -0.004 0.000 1.004 42 E CA -1.086 55.312 56.400 -0.003 0.000 0.928 42 E CB 0.653 30.349 29.700 -0.006 0.000 0.937 42 E HN 0.208 nan 8.360 nan 0.000 0.446 43 P HA -0.026 nan 4.420 nan 0.000 0.231 43 P C 0.199 177.494 177.300 -0.008 0.000 1.168 43 P CA 0.501 63.598 63.100 -0.004 0.000 0.779 43 P CB 0.055 31.755 31.700 -0.000 0.000 0.844 44 c N -4.655 113.938 118.600 -0.012 0.000 3.295 44 c HA 0.557 5.128 4.570 0.000 0.000 0.341 44 c C -3.118 170.955 174.090 -0.028 0.000 1.418 44 c CA -2.599 53.718 56.329 -0.020 0.000 1.240 44 c CB 0.787 43.287 42.510 -0.017 0.000 1.562 44 c HN -0.164 nan 8.230 nan 0.000 0.457 45 P HA 0.296 nan 4.420 nan 0.000 0.263 45 P C 0.031 177.296 177.300 -0.059 0.000 1.247 45 P CA 0.597 63.661 63.100 -0.061 0.000 0.876 45 P CB -0.238 31.409 31.700 -0.089 0.000 0.928 46 L N 1.443 122.643 121.223 -0.038 0.000 2.966 46 L HA 0.174 4.514 4.340 0.000 0.000 0.262 46 L C 0.443 177.299 176.870 -0.023 0.000 1.165 46 L CA 0.216 55.045 54.840 -0.018 0.000 0.978 46 L CB 0.495 42.556 42.059 0.003 0.000 1.337 46 L HN 0.159 nan 8.230 nan 0.000 0.563 47 T N 0.904 115.431 114.554 -0.044 0.000 2.799 47 T HA 0.388 4.738 4.350 0.000 0.000 0.286 47 T C 0.059 174.707 174.700 -0.085 0.000 0.973 47 T CA -0.195 61.872 62.100 -0.054 0.000 1.035 47 T CB 2.448 71.292 68.868 -0.039 0.000 0.932 47 T HN -0.254 nan 8.240 nan 0.000 0.469 48 V N 5.141 124.970 119.914 -0.140 0.000 2.461 48 V HA 0.558 4.678 4.120 0.000 0.000 0.275 48 V C 0.385 176.382 176.094 -0.162 0.000 1.047 48 V CA -0.354 61.812 62.300 -0.222 0.000 0.955 48 V CB 0.779 32.227 31.823 -0.624 0.000 0.988 48 V HN 0.782 nan 8.190 nan 0.000 0.471 49 V N 2.850 122.714 119.914 -0.083 0.000 3.160 49 V HA 0.702 4.822 4.120 0.000 0.000 0.310 49 V C -0.512 175.589 176.094 0.010 0.000 1.181 49 V CA -1.342 60.935 62.300 -0.039 0.000 1.047 49 V CB 2.100 33.909 31.823 -0.023 0.000 1.068 49 V HN 0.822 nan 8.190 nan 0.000 0.441 50 R N 1.458 121.973 120.500 0.026 0.000 2.297 50 R HA 0.573 4.913 4.340 0.000 0.000 0.308 50 R C 0.249 176.580 176.300 0.052 0.000 1.029 50 R CA 0.071 56.208 56.100 0.062 0.000 0.929 50 R CB 1.399 31.741 30.300 0.071 0.000 1.046 50 R HN 1.109 nan 8.270 nan 0.000 0.461 51 S N 4.424 120.163 115.700 0.065 0.000 2.560 51 S HA 0.101 4.571 4.470 0.000 0.000 0.284 51 S C -1.441 173.184 174.600 0.042 0.000 1.327 51 S CA -1.266 56.962 58.200 0.046 0.000 1.055 51 S CB 0.919 64.149 63.200 0.050 0.000 0.868 51 S HN 0.658 nan 8.310 nan 0.000 0.506 52 P HA 0.001 nan 4.420 nan 0.000 0.240 52 P C -0.027 177.290 177.300 0.028 0.000 1.190 52 P CA 0.153 63.268 63.100 0.025 0.000 0.781 52 P CB -0.119 31.587 31.700 0.011 0.000 0.931 53 N N 1.423 120.137 118.700 0.023 0.000 2.405 53 N HA -0.005 4.735 4.740 0.000 0.000 0.260 53 N C 0.665 176.189 175.510 0.023 0.000 1.152 53 N CA 0.227 53.287 53.050 0.016 0.000 0.948 53 N CB 0.741 39.230 38.487 0.004 0.000 1.111 53 N HN -0.151 nan 8.380 nan 0.000 0.485 54 E N 2.021 122.239 120.200 0.029 0.000 2.265 54 E HA -0.102 4.248 4.350 0.000 0.000 0.196 54 E C 1.389 177.994 176.600 0.009 0.000 0.996 54 E CA 0.621 57.045 56.400 0.040 0.000 0.832 54 E CB 0.222 29.952 29.700 0.050 0.000 0.756 54 E HN 0.394 nan 8.360 nan 0.000 0.491 55 V N -0.318 119.587 119.914 -0.015 0.000 3.406 55 V HA 0.053 4.173 4.120 0.000 0.000 0.263 55 V C 0.631 176.692 176.094 -0.056 0.000 1.172 55 V CA 0.288 62.562 62.300 -0.044 0.000 1.140 55 V CB 0.405 32.198 31.823 -0.050 0.000 0.784 55 V HN 0.099 nan 8.190 nan 0.000 0.467 56 S N 0.002 115.681 115.700 -0.036 0.000 2.523 56 S HA 0.189 4.659 4.470 0.000 0.000 0.275 56 S C 0.971 175.527 174.600 -0.075 0.000 1.281 56 S CA -0.326 57.843 58.200 -0.052 0.000 1.050 56 S CB 0.862 64.052 63.200 -0.018 0.000 0.937 56 S HN 0.512 nan 8.310 nan 0.000 0.492 57 K N 3.481 123.772 120.400 -0.182 0.000 2.459 57 K HA 0.171 4.491 4.320 0.000 0.000 0.193 57 K C 1.354 177.884 176.600 -0.116 0.000 1.030 57 K CA 0.431 56.526 56.287 -0.320 0.000 1.026 57 K CB -0.380 31.567 32.500 -0.922 0.000 0.809 57 K HN 0.951 nan 8.250 nan 0.000 0.504 58 G N 1.800 110.597 108.800 -0.005 0.000 2.601 58 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 58 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 58 G C -0.688 174.365 174.900 0.256 0.000 1.294 58 G CA -0.497 44.687 45.100 0.139 0.000 0.912 58 G HN 0.179 nan 8.290 nan 0.000 0.574 59 E N 1.705 122.125 120.200 0.366 0.000 2.283 59 E HA 0.462 4.813 4.350 0.000 0.000 0.271 59 E C -2.100 174.762 176.600 0.436 0.000 1.031 59 E CA -1.503 55.146 56.400 0.416 0.000 0.868 59 E CB 1.177 31.190 29.700 0.522 0.000 1.094 59 E HN 0.294 nan 8.360 nan 0.000 0.401 60 P HA 0.197 nan 4.420 nan 0.000 0.276 60 P C -0.450 176.856 177.300 0.010 0.000 1.235 60 P CA -0.078 62.979 63.100 -0.072 0.000 0.772 60 P CB 0.535 32.118 31.700 -0.195 0.000 0.871 61 I N 3.004 123.540 120.570 -0.057 0.000 2.406 61 I HA 0.364 4.534 4.170 0.000 0.000 0.290 61 I C 0.823 176.877 176.117 -0.105 0.000 0.999 61 I CA -0.916 60.313 61.300 -0.119 0.000 1.124 61 I CB 1.488 39.400 38.000 -0.146 0.000 1.289 61 I HN 0.297 nan 8.210 nan 0.000 0.441 62 R N 6.132 126.539 120.500 -0.154 0.000 2.298 62 R HA 0.534 4.874 4.340 0.000 0.000 0.310 62 R C -0.823 175.486 176.300 0.016 0.000 1.068 62 R CA -0.279 55.789 56.100 -0.053 0.000 0.957 62 R CB 0.638 30.868 30.300 -0.117 0.000 1.003 62 R HN 0.526 nan 8.270 nan 0.000 0.454 63 I N 3.236 123.862 120.570 0.094 0.000 2.354 63 I HA 0.206 4.376 4.170 0.000 0.000 0.286 63 I C -0.520 175.654 176.117 0.095 0.000 1.007 63 I CA -0.301 61.044 61.300 0.075 0.000 1.167 63 I CB 1.901 39.917 38.000 0.026 0.000 1.320 63 I HN 0.507 nan 8.210 nan 0.000 0.458 64 S N 3.867 119.621 115.700 0.089 0.000 2.502 64 S HA 0.461 4.931 4.470 0.000 0.000 0.304 64 S C -0.061 174.500 174.600 -0.065 0.000 1.097 64 S CA -0.701 57.514 58.200 0.024 0.000 1.045 64 S CB 1.954 65.166 63.200 0.021 0.000 1.019 64 S HN 0.743 nan 8.310 nan 0.000 0.481 65 S N 2.103 117.766 115.700 -0.061 0.000 2.681 65 S HA 0.204 4.675 4.470 0.000 0.000 0.270 65 S C 1.147 175.598 174.600 -0.248 0.000 1.209 65 S CA -0.547 57.577 58.200 -0.127 0.000 0.988 65 S CB 0.501 63.687 63.200 -0.024 0.000 1.006 65 S HN 0.779 nan 8.310 nan 0.000 0.558 66 Q N -0.557 118.962 119.800 -0.469 0.000 2.369 66 Q HA 0.097 4.438 4.340 0.000 0.000 0.206 66 Q C -0.531 175.133 176.000 -0.559 0.000 0.963 66 Q CA 0.647 56.101 55.803 -0.582 0.000 0.894 66 Q CB -0.506 27.765 28.738 -0.779 0.000 0.965 66 Q HN 0.605 nan 8.270 nan 0.000 0.475 67 F N 0.253 120.171 119.950 -0.052 0.000 2.411 67 F HA 0.291 4.818 4.527 0.000 0.000 0.324 67 F C 1.088 176.861 175.800 -0.044 0.000 1.086 67 F CA -1.329 56.645 58.000 -0.043 0.000 1.028 67 F CB 0.632 39.611 39.000 -0.034 0.000 1.284 67 F HN -0.211 nan 8.300 nan 0.000 0.501 68 L N 0.311 121.644 121.223 0.184 0.000 2.554 68 L HA 0.048 4.389 4.340 0.000 0.000 0.226 68 L C 0.693 177.584 176.870 0.036 0.000 1.137 68 L CA 0.171 55.054 54.840 0.071 0.000 0.863 68 L CB -0.596 41.490 42.059 0.046 0.000 0.985 68 L HN 0.489 nan 8.230 nan 0.000 0.451 69 S N 0.189 115.925 115.700 0.059 0.000 2.569 69 S HA 0.002 4.473 4.470 0.000 0.000 0.274 69 S C 1.356 175.899 174.600 -0.095 0.000 1.353 69 S CA -0.327 57.868 58.200 -0.009 0.000 1.023 69 S CB 0.814 64.028 63.200 0.024 0.000 0.876 69 S HN 0.180 nan 8.310 nan 0.000 0.540 70 L N -0.225 120.855 121.223 -0.238 0.000 2.217 70 L HA 0.092 4.432 4.340 0.000 0.000 0.211 70 L C 0.155 176.588 176.870 -0.728 0.000 1.107 70 L CA 1.133 55.648 54.840 -0.541 0.000 0.783 70 L CB -0.227 41.328 42.059 -0.840 0.000 0.919 70 L HN 0.497 nan 8.230 nan 0.000 0.442 71 F N -1.529 118.428 119.950 0.013 0.000 2.697 71 F HA 0.509 5.037 4.527 0.000 0.000 0.386 71 F C 0.007 175.806 175.800 -0.001 0.000 1.154 71 F CA -0.925 57.071 58.000 -0.006 0.000 1.108 71 F CB 1.404 40.392 39.000 -0.020 0.000 1.429 71 F HN -0.406 nan 8.300 nan 0.000 0.509 72 I N 2.022 122.708 120.570 0.193 0.000 2.448 72 I HA 0.297 4.467 4.170 0.000 0.000 0.281 72 I C -2.684 173.464 176.117 0.053 0.000 1.027 72 I CA -2.145 59.215 61.300 0.100 0.000 1.111 72 I CB 1.680 39.698 38.000 0.031 0.000 1.236 72 I HN 0.070 nan 8.210 nan 0.000 0.452 73 P HA 0.024 nan 4.420 nan 0.000 0.265 73 P C 0.533 177.832 177.300 -0.003 0.000 1.193 73 P CA -0.224 62.871 63.100 -0.007 0.000 0.765 73 P CB 0.484 32.180 31.700 -0.006 0.000 0.823 74 R N 2.531 123.003 120.500 -0.047 0.000 2.237 74 R HA -0.020 4.320 4.340 0.000 0.000 0.219 74 R C 1.510 177.831 176.300 0.035 0.000 1.080 74 R CA 1.565 57.665 56.100 -0.001 0.000 0.995 74 R CB -1.085 29.237 30.300 0.037 0.000 0.875 74 R HN 0.511 nan 8.270 nan 0.000 0.462 75 G N 0.652 109.465 108.800 0.022 0.000 3.233 75 G HA2 0.051 4.011 3.960 0.000 0.000 0.227 75 G HA3 0.051 4.011 3.960 0.000 0.000 0.227 75 G C -0.327 174.608 174.900 0.057 0.000 1.175 75 G CA -0.455 44.666 45.100 0.035 0.000 0.781 75 G HN 0.197 nan 8.290 nan 0.000 0.542 76 S N 0.090 115.841 115.700 0.085 0.000 2.580 76 S HA 0.381 4.851 4.470 0.000 0.000 0.274 76 S C 0.284 174.875 174.600 -0.014 0.000 1.329 76 S CA -0.465 57.792 58.200 0.095 0.000 1.036 76 S CB 1.498 64.793 63.200 0.159 0.000 0.919 76 S HN 0.171 nan 8.310 nan 0.000 0.515 77 L N 2.895 124.056 121.223 -0.104 0.000 2.397 77 L HA 0.463 4.803 4.340 0.000 0.000 0.271 77 L C 0.023 176.811 176.870 -0.137 0.000 1.148 77 L CA -0.432 54.327 54.840 -0.136 0.000 0.825 77 L CB 0.639 42.583 42.059 -0.193 0.000 1.117 77 L HN 0.487 nan 8.230 nan 0.000 0.456 78 V N 0.052 119.914 119.914 -0.087 0.000 2.962 78 V HA 0.927 5.047 4.120 0.000 0.000 0.313 78 V C -0.371 175.711 176.094 -0.021 0.000 1.099 78 V CA -0.826 61.435 62.300 -0.065 0.000 0.971 78 V CB 1.693 33.514 31.823 -0.004 0.000 1.028 78 V HN 0.799 nan 8.190 nan 0.000 0.430 79 A N 3.498 126.272 122.820 -0.077 0.000 2.312 79 A HA 0.935 5.255 4.320 0.000 0.000 0.328 79 A C -0.726 176.896 177.584 0.063 0.000 1.158 79 A CA -0.797 51.222 52.037 -0.029 0.000 0.821 79 A CB 1.087 19.819 19.000 -0.448 0.000 1.170 79 A HN 1.026 nan 8.150 nan 0.000 0.490 80 L N 1.657 122.876 121.223 -0.006 0.000 2.381 80 L HA 0.708 5.048 4.340 0.000 0.000 0.274 80 L C 0.340 176.807 176.870 -0.671 0.000 0.988 80 L CA -0.412 54.090 54.840 -0.563 0.000 0.824 80 L CB 2.274 43.411 42.059 -1.535 0.000 1.263 80 L HN 0.869 nan 8.230 nan 0.000 0.410 81 G N 1.631 110.072 108.800 -0.598 0.000 2.667 81 G HA2 0.622 4.582 3.960 0.000 0.000 0.298 81 G HA3 0.622 4.582 3.960 0.000 0.000 0.298 81 G C -1.287 173.304 174.900 -0.515 0.000 1.377 81 G CA -0.529 44.166 45.100 -0.675 0.000 0.964 81 G HN 0.228 nan 8.290 nan 0.000 0.493 82 F N 1.385 121.291 119.950 -0.074 0.000 2.538 82 F HA 0.344 4.871 4.527 -0.000 0.000 0.371 82 F C 1.832 177.546 175.800 -0.144 0.000 1.087 82 F CA 0.410 58.403 58.000 -0.012 0.000 1.250 82 F CB 1.608 40.650 39.000 0.069 0.000 1.110 82 F HN 0.587 nan 8.300 nan 0.000 0.570 83 A N 3.121 125.971 122.820 0.049 0.000 1.933 83 A HA -0.141 4.179 4.320 0.000 0.000 0.218 83 A C 0.745 178.337 177.584 0.013 0.000 1.175 83 A CA 1.268 53.291 52.037 -0.023 0.000 0.628 83 A CB -0.329 18.652 19.000 -0.030 0.000 0.814 83 A HN 0.696 nan 8.150 nan 0.000 0.444 84 N N 0.508 119.256 118.700 0.080 0.000 2.682 84 N HA 0.319 5.059 4.740 0.000 0.000 0.252 84 N C -3.128 172.400 175.510 0.029 0.000 1.081 84 N CA -0.992 52.083 53.050 0.041 0.000 0.844 84 N CB 1.382 39.884 38.487 0.026 0.000 1.167 84 N HN 0.292 nan 8.380 nan 0.000 0.523 85 P HA 0.351 nan 4.420 nan 0.000 0.276 85 P C -2.527 174.725 177.300 -0.081 0.000 1.244 85 P CA -1.004 62.080 63.100 -0.026 0.000 0.801 85 P CB -0.066 31.663 31.700 0.049 0.000 1.006 86 P HA -0.055 nan 4.420 nan 0.000 0.266 86 P C 1.231 178.503 177.300 -0.047 0.000 1.186 86 P CA 0.302 63.343 63.100 -0.098 0.000 0.767 86 P CB 0.135 31.769 31.700 -0.110 0.000 0.820 87 S N 1.530 117.209 115.700 -0.035 0.000 2.400 87 S HA -0.171 4.299 4.470 0.000 0.000 0.232 87 S C 1.790 176.385 174.600 -0.008 0.000 1.025 87 S CA 1.504 59.694 58.200 -0.018 0.000 0.993 87 S CB -0.751 62.440 63.200 -0.015 0.000 0.808 87 S HN 0.727 nan 8.310 nan 0.000 0.478 88 c N 1.386 119.979 118.600 -0.011 0.000 2.456 88 c HA 0.639 5.209 4.570 0.000 0.000 0.279 88 c C 1.381 175.478 174.090 0.012 0.000 1.427 88 c CA -0.707 55.622 56.329 -0.000 0.000 1.778 88 c CB -2.043 40.464 42.510 -0.005 0.000 1.842 88 c HN 0.586 nan 8.230 nan 0.000 0.531 89 A N 0.553 123.382 122.820 0.015 0.000 2.407 89 A HA 0.619 4.939 4.320 0.000 0.000 0.248 89 A C 1.502 179.114 177.584 0.047 0.000 1.082 89 A CA 0.442 52.505 52.037 0.042 0.000 0.785 89 A CB 0.244 19.279 19.000 0.060 0.000 1.020 89 A HN 1.092 nan 8.150 nan 0.000 0.489 90 A N 1.462 124.321 122.820 0.065 0.000 2.072 90 A HA 0.392 4.712 4.320 0.000 0.000 0.216 90 A C 1.203 178.834 177.584 0.078 0.000 1.156 90 A CA 1.378 53.455 52.037 0.066 0.000 0.701 90 A CB -0.437 18.606 19.000 0.072 0.000 0.816 90 A HN 1.870 nan 8.150 nan 0.000 0.458 91 S N -2.885 112.872 115.700 0.095 0.000 2.638 91 S HA 0.571 5.041 4.470 0.000 0.000 0.274 91 S C -2.769 171.830 174.600 -0.002 0.000 1.157 91 S CA -0.639 57.606 58.200 0.075 0.000 0.826 91 S CB 1.423 64.761 63.200 0.230 0.000 1.139 91 S HN -0.061 nan 8.310 nan 0.000 0.474 92 P HA 0.168 nan 4.420 nan 0.000 0.240 92 P C -0.427 176.771 177.300 -0.170 0.000 1.190 92 P CA 0.261 63.203 63.100 -0.264 0.000 0.781 92 P CB -0.184 31.179 31.700 -0.563 0.000 0.931 93 W N 0.501 121.917 121.300 0.194 0.000 2.253 93 W HA 0.141 4.801 4.660 0.000 0.000 0.322 93 W C 0.294 177.029 176.519 0.359 0.000 1.342 93 W CA -1.126 56.328 57.345 0.183 0.000 1.218 93 W CB 0.018 29.544 29.460 0.111 0.000 1.205 93 W HN -0.085 nan 8.180 nan 0.000 0.551 94 W N 2.251 123.757 121.300 0.344 0.000 2.150 94 W HA 0.408 5.068 4.660 0.001 0.000 0.341 94 W C 0.545 177.274 176.519 0.350 0.000 1.276 94 W CA -0.818 56.701 57.345 0.290 0.000 1.238 94 W CB 0.162 29.745 29.460 0.206 0.000 1.128 94 W HN 0.091 nan 8.180 nan 0.000 0.581 95 T N 0.316 115.159 114.554 0.481 0.000 2.841 95 T HA 0.659 5.009 4.350 0.000 0.000 0.296 95 T C -1.542 173.259 174.700 0.168 0.000 1.166 95 T CA -0.614 61.655 62.100 0.280 0.000 1.007 95 T CB 1.313 70.293 68.868 0.186 0.000 1.253 95 T HN 0.045 nan 8.240 nan 0.000 0.511 96 V N 2.627 122.539 119.914 -0.003 0.000 2.448 96 V HA 0.629 4.749 4.120 0.000 0.000 0.295 96 V C -0.491 175.532 176.094 -0.117 0.000 1.025 96 V CA -0.613 61.585 62.300 -0.170 0.000 0.859 96 V CB 1.583 33.020 31.823 -0.644 0.000 0.988 96 V HN 0.716 nan 8.190 nan 0.000 0.431 97 V N 3.930 123.794 119.914 -0.084 0.000 2.448 97 V HA 0.418 4.538 4.120 0.000 0.000 0.295 97 V C -0.076 175.988 176.094 -0.050 0.000 1.025 97 V CA -0.835 61.441 62.300 -0.040 0.000 0.859 97 V CB 1.806 33.623 31.823 -0.011 0.000 0.988 97 V HN 0.809 nan 8.190 nan 0.000 0.431 98 D N 2.646 123.030 120.400 -0.027 0.000 2.361 98 D HA 0.475 5.115 4.640 0.000 0.000 0.239 98 D C 0.268 176.558 176.300 -0.018 0.000 1.200 98 D CA 0.414 54.402 54.000 -0.020 0.000 0.915 98 D CB 1.630 42.432 40.800 0.003 0.000 1.170 98 D HN 0.778 nan 8.370 nan 0.000 0.444 99 S N -0.686 115.002 115.700 -0.019 0.000 2.611 99 S HA 0.399 4.869 4.470 0.000 0.000 0.268 99 S C -2.477 172.111 174.600 -0.019 0.000 1.156 99 S CA -0.945 57.243 58.200 -0.019 0.000 0.817 99 S CB 1.638 64.822 63.200 -0.027 0.000 1.122 99 S HN 0.016 nan 8.310 nan 0.000 0.466 100 P HA -0.065 nan 4.420 nan 0.000 0.216 100 P C 0.928 178.211 177.300 -0.028 0.000 1.153 100 P CA 1.473 64.562 63.100 -0.018 0.000 0.858 100 P CB -0.097 31.594 31.700 -0.015 0.000 0.789 101 Q N -1.234 118.539 119.800 -0.044 0.000 2.451 101 Q HA 0.353 4.693 4.340 0.000 0.000 0.206 101 Q C 0.924 176.883 176.000 -0.068 0.000 0.947 101 Q CA 0.608 56.370 55.803 -0.069 0.000 0.937 101 Q CB 0.002 28.674 28.738 -0.110 0.000 1.025 101 Q HN 0.237 nan 8.270 nan 0.000 0.511 102 G N 0.250 109.022 108.800 -0.047 0.000 2.392 102 G HA2 -0.043 3.917 3.960 0.000 0.000 0.677 102 G HA3 -0.043 3.917 3.960 0.000 0.000 0.677 102 G C -3.096 171.776 174.900 -0.046 0.000 1.334 102 G CA -1.383 43.695 45.100 -0.037 0.000 0.961 102 G HN -0.150 nan 8.290 nan 0.000 0.616 103 P HA 0.468 nan 4.420 nan 0.000 0.268 103 P C -0.051 177.187 177.300 -0.104 0.000 1.204 103 P CA 0.768 63.807 63.100 -0.102 0.000 0.768 103 P CB 1.151 32.750 31.700 -0.169 0.000 0.842 104 A N 3.201 125.963 122.820 -0.098 0.000 2.374 104 A HA 0.568 4.888 4.320 0.000 0.000 0.317 104 A C -0.738 176.809 177.584 -0.062 0.000 1.094 104 A CA -0.737 51.261 52.037 -0.065 0.000 0.765 104 A CB 1.198 20.174 19.000 -0.041 0.000 1.268 104 A HN 0.309 nan 8.150 nan 0.000 0.438 105 V N 3.319 123.209 119.914 -0.039 0.000 2.432 105 V HA 0.368 4.488 4.120 0.000 0.000 0.271 105 V C -0.030 176.031 176.094 -0.055 0.000 1.046 105 V CA -0.107 62.185 62.300 -0.013 0.000 0.945 105 V CB 0.512 32.302 31.823 -0.055 0.000 0.992 105 V HN 0.828 nan 8.190 nan 0.000 0.471 106 K N 4.487 124.893 120.400 0.010 0.000 2.480 106 K HA 0.656 4.976 4.320 0.000 0.000 0.258 106 K C -0.876 175.783 176.600 0.098 0.000 0.990 106 K CA -0.796 55.501 56.287 0.017 0.000 0.857 106 K CB 2.752 35.269 32.500 0.029 0.000 1.384 106 K HN 0.359 nan 8.250 nan 0.000 0.446 107 L N 0.191 121.474 121.223 0.101 0.000 2.431 107 L HA 0.465 4.805 4.340 0.000 0.000 0.260 107 L C 0.538 177.485 176.870 0.128 0.000 1.098 107 L CA -0.599 54.343 54.840 0.169 0.000 0.800 107 L CB 1.493 43.650 42.059 0.162 0.000 1.210 107 L HN 0.560 nan 8.230 nan 0.000 0.465 108 S N -0.992 114.792 115.700 0.141 0.000 2.568 108 S HA 0.278 4.748 4.470 0.000 0.000 0.293 108 S C -0.059 174.594 174.600 0.088 0.000 1.089 108 S CA -0.590 57.674 58.200 0.107 0.000 0.945 108 S CB 1.919 65.192 63.200 0.120 0.000 1.077 108 S HN 0.659 nan 8.310 nan 0.000 0.485 109 Q N 1.057 120.896 119.800 0.064 0.000 2.403 109 Q HA 0.125 4.465 4.340 0.000 0.000 0.203 109 Q C 0.208 176.242 176.000 0.056 0.000 0.932 109 Q CA 0.184 56.018 55.803 0.052 0.000 0.945 109 Q CB 0.247 29.006 28.738 0.036 0.000 1.045 109 Q HN 0.713 nan 8.270 nan 0.000 0.511 110 Q N -0.809 119.031 119.800 0.068 0.000 2.528 110 Q HA 0.445 4.785 4.340 0.000 0.000 0.289 110 Q C -0.910 175.144 176.000 0.091 0.000 1.091 110 Q CA -1.208 54.635 55.803 0.067 0.000 0.797 110 Q CB 1.233 30.004 28.738 0.055 0.000 1.466 110 Q HN -0.292 nan 8.270 nan 0.000 0.436 111 K N 1.581 122.034 120.400 0.088 0.000 2.322 111 K HA 0.382 4.702 4.320 0.000 0.000 0.283 111 K C -0.393 176.264 176.600 0.094 0.000 1.042 111 K CA -0.036 56.316 56.287 0.109 0.000 0.958 111 K CB 0.479 33.034 32.500 0.092 0.000 0.984 111 K HN 0.528 nan 8.250 nan 0.000 0.473 112 L N 3.937 125.225 121.223 0.108 0.000 2.332 112 L HA 0.446 4.786 4.340 0.000 0.000 0.269 112 L C -1.769 175.124 176.870 0.038 0.000 1.016 112 L CA -2.170 52.715 54.840 0.075 0.000 0.809 112 L CB 1.011 43.126 42.059 0.093 0.000 1.280 112 L HN 0.438 nan 8.230 nan 0.000 0.447 113 P HA 0.120 nan 4.420 nan 0.000 0.274 113 P C 0.026 177.302 177.300 -0.041 0.000 1.237 113 P CA -0.379 62.716 63.100 -0.009 0.000 0.793 113 P CB 0.676 32.376 31.700 -0.002 0.000 0.977 114 E N 0.978 121.132 120.200 -0.077 0.000 2.160 114 E HA -0.212 4.138 4.350 0.000 0.000 0.195 114 E C 1.597 178.129 176.600 -0.113 0.000 0.991 114 E CA 1.248 57.567 56.400 -0.135 0.000 0.810 114 E CB -0.073 29.539 29.700 -0.147 0.000 0.742 114 E HN 0.601 nan 8.360 nan 0.000 0.466 115 K N 0.783 121.150 120.400 -0.055 0.000 2.362 115 K HA -0.130 4.190 4.320 0.000 0.000 0.200 115 K C 0.808 177.404 176.600 -0.007 0.000 1.046 115 K CA 1.362 57.640 56.287 -0.015 0.000 0.952 115 K CB 0.197 32.739 32.500 0.072 0.000 0.753 115 K HN -0.080 nan 8.250 nan 0.000 0.466 116 D N 1.000 121.399 120.400 -0.002 0.000 2.350 116 D HA 0.060 4.701 4.640 0.000 0.000 0.213 116 D C 1.725 178.016 176.300 -0.016 0.000 1.031 116 D CA 0.623 54.630 54.000 0.012 0.000 0.861 116 D CB 0.316 41.148 40.800 0.053 0.000 0.926 116 D HN 0.588 nan 8.370 nan 0.000 0.520 117 I N -3.163 117.371 120.570 -0.060 0.000 4.244 117 I HA 0.165 4.336 4.170 0.000 0.000 0.318 117 I C 0.534 176.582 176.117 -0.115 0.000 1.282 117 I CA -0.168 61.111 61.300 -0.034 0.000 1.276 117 I CB 0.373 38.347 38.000 -0.042 0.000 1.183 117 I HN -0.262 nan 8.210 nan 0.000 0.431 118 L N 3.815 124.925 121.223 -0.188 0.000 2.480 118 L HA 0.276 4.616 4.340 0.000 0.000 0.243 118 L C 0.561 177.288 176.870 -0.239 0.000 1.315 118 L CA 0.125 54.839 54.840 -0.210 0.000 1.231 118 L CB 0.214 42.134 42.059 -0.232 0.000 1.444 118 L HN 0.362 nan 8.230 nan 0.000 0.409 119 V N -2.119 117.601 119.914 -0.324 0.000 3.276 119 V HA 0.464 4.584 4.120 0.000 0.000 0.319 119 V C 0.072 175.798 176.094 -0.612 0.000 1.476 119 V CA -0.321 61.693 62.300 -0.477 0.000 1.097 119 V CB -0.841 30.712 31.823 -0.450 0.000 0.988 119 V HN 0.138 nan 8.190 nan 0.000 0.473 120 F N 0.878 120.762 119.950 -0.109 0.000 2.556 120 F HA 0.838 5.366 4.527 0.000 0.000 0.327 120 F C 0.062 175.722 175.800 -0.234 0.000 1.059 120 F CA -0.937 56.968 58.000 -0.159 0.000 0.953 120 F CB 2.103 40.970 39.000 -0.222 0.000 1.227 120 F HN -0.076 nan 8.300 nan 0.000 0.478 121 K N 1.329 121.694 120.400 -0.058 0.000 2.543 121 K HA 0.478 4.798 4.320 0.000 0.000 0.255 121 K C -1.963 174.544 176.600 -0.155 0.000 0.934 121 K CA -0.561 55.660 56.287 -0.110 0.000 0.810 121 K CB 1.361 33.826 32.500 -0.057 0.000 1.315 121 K HN 0.415 nan 8.250 nan 0.000 0.433 122 F N 2.150 122.108 119.950 0.013 0.000 2.396 122 F HA 0.258 4.785 4.527 -0.000 0.000 0.343 122 F C 0.547 176.431 175.800 0.140 0.000 1.104 122 F CA -0.066 57.951 58.000 0.027 0.000 1.161 122 F CB 1.246 40.090 39.000 -0.261 0.000 1.146 122 F HN 0.438 nan 8.300 nan 0.000 0.522 123 E N 4.195 124.679 120.200 0.473 0.000 2.185 123 E HA 0.149 4.499 4.350 0.000 0.000 0.261 123 E C -0.707 176.148 176.600 0.424 0.000 0.879 123 E CA -0.874 55.756 56.400 0.383 0.000 0.756 123 E CB 1.016 30.902 29.700 0.311 0.000 1.152 123 E HN 0.542 nan 8.360 nan 0.000 0.416 124 K N 3.329 123.950 120.400 0.369 0.000 2.489 124 K HA 0.045 4.365 4.320 0.000 0.000 0.278 124 K C -0.805 175.792 176.600 -0.005 0.000 1.000 124 K CA -0.043 56.294 56.287 0.083 0.000 1.012 124 K CB 0.671 33.228 32.500 0.094 0.000 0.903 124 K HN 0.285 nan 8.250 nan 0.000 0.485 125 V N 4.786 124.609 119.914 -0.151 0.000 2.383 125 V HA 0.059 4.179 4.120 0.000 0.000 0.275 125 V C 0.325 176.357 176.094 -0.103 0.000 1.036 125 V CA -0.489 61.755 62.300 -0.093 0.000 0.889 125 V CB 1.176 32.926 31.823 -0.121 0.000 0.985 125 V HN 0.994 nan 8.190 nan 0.000 0.459 126 S N 3.394 119.075 115.700 -0.032 0.000 2.608 126 S HA 0.332 4.802 4.470 0.000 0.000 0.261 126 S C 0.300 174.924 174.600 0.041 0.000 1.314 126 S CA -0.132 58.063 58.200 -0.009 0.000 0.992 126 S CB 0.036 63.253 63.200 0.028 0.000 0.935 126 S HN 1.046 nan 8.310 nan 0.000 0.564 127 H N -1.135 117.884 119.070 -0.085 0.000 2.765 127 H HA -0.087 4.469 4.556 -0.000 0.000 0.332 127 H C -0.463 174.801 175.328 -0.106 0.000 1.180 127 H CA 1.145 57.147 56.048 -0.077 0.000 1.142 127 H CB -1.367 28.364 29.762 -0.051 0.000 1.576 127 H HN 0.874 nan 8.280 nan 0.000 0.420 128 S N -0.146 115.426 115.700 -0.214 0.000 2.537 128 S HA 0.395 4.865 4.470 0.000 0.000 0.271 128 S C 0.571 175.015 174.600 -0.260 0.000 1.148 128 S CA -0.452 57.600 58.200 -0.247 0.000 0.868 128 S CB 1.128 64.138 63.200 -0.317 0.000 1.115 128 S HN 0.399 nan 8.310 nan 0.000 0.461 129 N N 1.745 120.319 118.700 -0.209 0.000 2.245 129 N HA 0.156 4.896 4.740 0.000 0.000 0.185 129 N C 0.862 176.253 175.510 -0.198 0.000 1.036 129 N CA 0.455 53.399 53.050 -0.177 0.000 0.857 129 N CB -0.378 38.048 38.487 -0.102 0.000 1.015 129 N HN 0.724 nan 8.380 nan 0.000 0.436 130 I N 1.967 122.456 120.570 -0.136 0.000 2.836 130 I HA -0.073 4.097 4.170 0.000 0.000 0.285 130 I C -0.275 175.713 176.117 -0.214 0.000 1.174 130 I CA -0.257 60.993 61.300 -0.083 0.000 1.405 130 I CB 0.510 38.520 38.000 0.016 0.000 1.385 130 I HN 0.175 nan 8.210 nan 0.000 0.594 131 H N 5.307 124.294 119.070 -0.139 0.000 3.017 131 H HA 0.312 4.868 4.556 0.000 0.000 0.276 131 H C -0.590 174.503 175.328 -0.392 0.000 1.062 131 H CA -0.017 55.869 56.048 -0.271 0.000 1.486 131 H CB 0.435 30.115 29.762 -0.137 0.000 1.507 131 H HN 0.254 nan 8.280 nan 0.000 0.508 132 V N 5.146 124.752 119.914 -0.514 0.000 2.555 132 V HA 0.320 4.440 4.120 0.000 0.000 0.302 132 V C -0.727 175.026 176.094 -0.569 0.000 1.038 132 V CA -0.797 61.247 62.300 -0.427 0.000 0.887 132 V CB 1.035 32.570 31.823 -0.481 0.000 0.991 132 V HN 0.633 nan 8.190 nan 0.000 0.434 133 Y N 2.071 122.400 120.300 0.047 0.000 2.499 133 Y HA 0.544 5.094 4.550 0.000 0.000 0.347 133 Y C 0.303 176.332 175.900 0.215 0.000 0.987 133 Y CA -0.948 57.239 58.100 0.145 0.000 1.044 133 Y CB 1.947 40.523 38.460 0.192 0.000 1.245 133 Y HN 0.465 nan 8.280 nan 0.000 0.461 134 K N 1.572 122.199 120.400 0.379 0.000 2.090 134 K HA 0.516 4.836 4.320 0.000 0.000 0.250 134 K C -1.418 175.438 176.600 0.427 0.000 1.004 134 K CA -0.886 55.610 56.287 0.348 0.000 0.919 134 K CB 1.015 33.686 32.500 0.285 0.000 1.045 134 K HN 0.426 nan 8.250 nan 0.000 0.471 135 L N 3.274 124.710 121.223 0.356 0.000 2.294 135 L HA 0.362 4.702 4.340 0.000 0.000 0.283 135 L C -1.362 175.661 176.870 0.255 0.000 1.015 135 L CA -0.228 54.729 54.840 0.194 0.000 0.831 135 L CB 0.718 42.846 42.059 0.115 0.000 1.217 135 L HN 0.468 nan 8.230 nan 0.000 0.420 136 L N 4.607 125.915 121.223 0.141 0.000 2.379 136 L HA 0.393 4.733 4.340 0.000 0.000 0.269 136 L C -0.961 176.006 176.870 0.160 0.000 1.084 136 L CA -0.692 54.176 54.840 0.048 0.000 0.802 136 L CB 1.198 43.187 42.059 -0.116 0.000 1.175 136 L HN 0.574 nan 8.230 nan 0.000 0.448 137 Y N 1.662 121.950 120.300 -0.019 0.000 2.341 137 Y HA 0.430 4.980 4.550 0.000 0.000 0.337 137 Y C -0.760 175.028 175.900 -0.187 0.000 1.014 137 Y CA -1.520 56.519 58.100 -0.102 0.000 1.111 137 Y CB 1.260 39.691 38.460 -0.047 0.000 1.194 137 Y HN 0.488 nan 8.280 nan 0.000 0.462 138 c N 7.726 125.764 118.600 -0.936 0.000 2.258 138 c HA 0.382 4.952 4.570 0.000 0.000 0.321 138 c C -0.188 173.284 174.090 -1.030 0.000 1.168 138 c CA -0.930 54.917 56.329 -0.803 0.000 1.531 138 c CB -0.703 41.533 42.510 -0.456 0.000 2.095 138 c HN 0.866 nan 8.230 nan 0.000 0.449 139 Q N 2.538 121.774 119.800 -0.939 0.000 2.317 139 Q HA 0.360 4.700 4.340 0.000 0.000 0.229 139 Q C -0.352 175.402 176.000 -0.409 0.000 0.984 139 Q CA -0.319 55.093 55.803 -0.653 0.000 0.911 139 Q CB 0.772 29.302 28.738 -0.346 0.000 1.217 139 Q HN 0.702 nan 8.270 nan 0.000 0.501 140 H N 0.896 119.874 119.070 -0.153 0.000 2.790 140 H HA -0.024 4.533 4.556 0.000 0.000 0.358 140 H C -0.143 175.128 175.328 -0.094 0.000 1.103 140 H CA 0.104 56.086 56.048 -0.110 0.000 1.426 140 H CB 1.040 30.760 29.762 -0.070 0.000 1.424 140 H HN 0.832 nan 8.280 nan 0.000 0.599 141 D N 0.435 120.859 120.400 0.040 0.000 2.379 141 D HA -0.018 4.622 4.640 0.000 0.000 0.218 141 D C 1.193 177.498 176.300 0.008 0.000 1.006 141 D CA 0.706 54.706 54.000 0.000 0.000 0.893 141 D CB 1.030 41.814 40.800 -0.026 0.000 1.019 141 D HN 0.729 nan 8.370 nan 0.000 0.503 142 E N -0.723 119.486 120.200 0.015 0.000 2.397 142 E HA -0.058 4.292 4.350 0.000 0.000 0.292 142 E C -0.634 175.953 176.600 -0.021 0.000 1.070 142 E CA 0.487 56.882 56.400 -0.009 0.000 2.206 142 E CB -0.565 29.126 29.700 -0.014 0.000 2.231 142 E HN 0.041 nan 8.360 nan 0.000 1.164 143 E N 0.852 121.042 120.200 -0.017 0.000 2.423 143 E HA 0.415 4.765 4.350 0.000 0.000 0.198 143 E C -0.201 176.395 176.600 -0.006 0.000 1.038 143 E CA -0.051 56.337 56.400 -0.019 0.000 1.011 143 E CB 0.798 30.485 29.700 -0.021 0.000 1.118 143 E HN 0.128 nan 8.360 nan 0.000 0.451 144 D N -0.911 119.495 120.400 0.009 0.000 3.557 144 D HA 0.414 5.054 4.640 0.000 0.000 0.331 144 D C -1.689 174.613 176.300 0.002 0.000 1.442 144 D CA -0.599 53.401 54.000 -0.000 0.000 0.971 144 D CB 1.767 42.556 40.800 -0.019 0.000 1.423 144 D HN -0.051 nan 8.370 nan 0.000 0.604 145 V N 0.146 120.026 119.914 -0.057 0.000 3.012 145 V HA 0.594 4.714 4.120 0.000 0.000 0.307 145 V C -1.383 174.625 176.094 -0.143 0.000 1.166 145 V CA -0.601 61.621 62.300 -0.130 0.000 0.974 145 V CB 2.155 33.865 31.823 -0.189 0.000 1.040 145 V HN 0.499 nan 8.190 nan 0.000 0.428 146 K N 3.189 123.475 120.400 -0.189 0.000 2.463 146 K HA 0.525 4.845 4.320 0.000 0.000 0.255 146 K C -0.996 175.461 176.600 -0.239 0.000 0.942 146 K CA -0.230 55.954 56.287 -0.172 0.000 0.814 146 K CB 1.287 33.711 32.500 -0.127 0.000 1.122 146 K HN 0.679 nan 8.250 nan 0.000 0.425 147 c N 4.766 123.239 118.600 -0.211 0.000 2.400 147 c HA 0.227 4.797 4.570 0.000 0.000 0.457 147 c C -0.075 173.877 174.090 -0.231 0.000 1.020 147 c CA -0.657 55.527 56.329 -0.241 0.000 1.258 147 c CB -1.625 40.773 42.510 -0.187 0.000 1.532 147 c HN 0.828 nan 8.230 nan 0.000 0.537 148 D N 0.056 120.316 120.400 -0.232 0.000 2.599 148 D HA 0.099 4.739 4.640 0.000 0.000 0.249 148 D C 0.035 176.223 176.300 -0.188 0.000 1.313 148 D CA 0.031 53.914 54.000 -0.196 0.000 0.815 148 D CB 0.013 40.740 40.800 -0.122 0.000 1.077 148 D HN 0.553 nan 8.370 nan 0.000 0.492 149 Q N -0.152 119.521 119.800 -0.212 0.000 2.359 149 Q HA 0.411 4.751 4.340 0.000 0.000 0.274 149 Q C -1.371 174.567 176.000 -0.104 0.000 1.074 149 Q CA -0.806 54.950 55.803 -0.077 0.000 0.810 149 Q CB 2.366 31.159 28.738 0.093 0.000 1.342 149 Q HN 0.134 nan 8.270 nan 0.000 0.427 150 Y N 0.812 121.183 120.300 0.118 0.000 2.376 150 Y HA 0.372 4.923 4.550 0.001 0.000 0.325 150 Y C 0.271 176.261 175.900 0.150 0.000 1.199 150 Y CA -0.975 57.203 58.100 0.131 0.000 1.206 150 Y CB 1.053 39.575 38.460 0.105 0.000 1.229 150 Y HN 0.384 nan 8.280 nan 0.000 0.480 151 I N 2.120 122.896 120.570 0.344 0.000 2.365 151 I HA 0.367 4.537 4.170 0.000 0.000 0.291 151 I C 0.584 176.826 176.117 0.208 0.000 1.004 151 I CA 0.101 61.552 61.300 0.252 0.000 1.311 151 I CB 0.476 38.626 38.000 0.250 0.000 1.401 151 I HN 0.769 nan 8.210 nan 0.000 0.491 152 G N 6.359 115.252 108.800 0.154 0.000 3.176 152 G HA2 0.676 4.636 3.960 0.000 0.000 0.272 152 G HA3 0.676 4.636 3.960 0.000 0.000 0.272 152 G C -0.985 173.974 174.900 0.099 0.000 1.349 152 G CA -0.464 44.707 45.100 0.120 0.000 0.953 152 G HN 0.288 nan 8.290 nan 0.000 0.559 153 I N 0.672 121.292 120.570 0.082 0.000 2.404 153 I HA 0.340 4.510 4.170 0.000 0.000 0.293 153 I C -1.014 175.163 176.117 0.099 0.000 0.992 153 I CA -0.581 60.760 61.300 0.069 0.000 1.149 153 I CB 1.369 39.389 38.000 0.033 0.000 1.315 153 I HN 0.610 nan 8.210 nan 0.000 0.446 154 H N 5.919 124.991 119.070 0.003 0.000 2.708 154 H HA 0.354 4.911 4.556 0.001 0.000 0.320 154 H C -0.396 174.928 175.328 -0.007 0.000 0.991 154 H CA -0.576 55.471 56.048 -0.002 0.000 1.243 154 H CB 1.021 30.783 29.762 -0.000 0.000 1.446 154 H HN 0.470 nan 8.280 nan 0.000 0.502 155 R N 3.946 124.148 120.500 -0.497 0.000 2.248 155 R HA 0.097 4.437 4.340 0.000 0.000 0.328 155 R C -0.579 175.439 176.300 -0.470 0.000 1.067 155 R CA -0.537 55.354 56.100 -0.347 0.000 0.924 155 R CB 0.102 30.268 30.300 -0.223 0.000 1.013 155 R HN 0.826 nan 8.270 nan 0.000 0.454 156 D N 3.064 123.332 120.400 -0.220 0.000 2.433 156 D HA -0.035 4.605 4.640 0.000 0.000 0.255 156 D C 0.894 177.155 176.300 -0.066 0.000 1.226 156 D CA -0.545 53.401 54.000 -0.090 0.000 1.015 156 D CB 0.489 41.303 40.800 0.022 0.000 1.091 156 D HN 0.577 nan 8.370 nan 0.000 0.527 157 R N -0.416 120.076 120.500 -0.013 0.000 2.341 157 R HA -0.080 4.260 4.340 0.000 0.000 0.213 157 R C -0.025 176.265 176.300 -0.016 0.000 1.082 157 R CA 1.115 57.209 56.100 -0.011 0.000 1.017 157 R CB -0.747 29.558 30.300 0.008 0.000 0.860 157 R HN 0.351 nan 8.270 nan 0.000 0.473 158 N N -0.658 118.031 118.700 -0.020 0.000 2.184 158 N HA 0.176 4.917 4.740 0.000 0.000 0.206 158 N C 0.462 175.956 175.510 -0.026 0.000 1.151 158 N CA 0.493 53.532 53.050 -0.019 0.000 0.878 158 N CB 1.695 40.174 38.487 -0.012 0.000 1.014 158 N HN 0.404 nan 8.380 nan 0.000 0.512 159 G N 0.236 109.012 108.800 -0.040 0.000 2.194 159 G HA2 -0.267 3.693 3.960 0.000 0.000 0.236 159 G HA3 -0.267 3.693 3.960 0.000 0.000 0.236 159 G C -0.367 174.507 174.900 -0.043 0.000 0.987 159 G CA -0.534 44.539 45.100 -0.044 0.000 0.635 159 G HN 0.253 nan 8.290 nan 0.000 0.520 160 N N 1.008 119.685 118.700 -0.038 0.000 2.454 160 N HA 0.203 4.943 4.740 0.000 0.000 0.260 160 N C 0.480 175.966 175.510 -0.040 0.000 1.218 160 N CA 0.294 53.325 53.050 -0.030 0.000 0.904 160 N CB 0.332 38.807 38.487 -0.020 0.000 1.065 160 N HN 0.434 nan 8.380 nan 0.000 0.462 161 R N 2.782 123.265 120.500 -0.028 0.000 2.870 161 R HA 0.174 4.514 4.340 0.000 0.000 0.254 161 R C 0.116 176.412 176.300 -0.007 0.000 1.392 161 R CA -0.379 55.706 56.100 -0.025 0.000 1.322 161 R CB 0.443 30.737 30.300 -0.011 0.000 1.205 161 R HN 0.239 nan 8.270 nan 0.000 0.597 162 R N 1.749 122.251 120.500 0.003 0.000 2.537 162 R HA 0.073 4.413 4.340 0.000 0.000 0.280 162 R C -0.192 176.121 176.300 0.021 0.000 1.058 162 R CA -0.443 55.665 56.100 0.013 0.000 1.057 162 R CB 0.504 30.835 30.300 0.052 0.000 0.973 162 R HN 0.132 nan 8.270 nan 0.000 0.438 163 L N 4.097 125.306 121.223 -0.023 0.000 2.313 163 L HA 0.200 4.540 4.340 0.000 0.000 0.282 163 L C 0.057 176.931 176.870 0.006 0.000 1.092 163 L CA 0.274 55.107 54.840 -0.013 0.000 0.831 163 L CB 1.186 43.191 42.059 -0.091 0.000 1.159 163 L HN 0.438 nan 8.230 nan 0.000 0.442 164 V N 1.436 121.377 119.914 0.044 0.000 3.181 164 V HA 0.601 4.721 4.120 0.000 0.000 0.308 164 V C -0.299 175.828 176.094 0.055 0.000 1.214 164 V CA -1.103 61.214 62.300 0.029 0.000 1.053 164 V CB 1.868 33.705 31.823 0.023 0.000 1.069 164 V HN 0.181 nan 8.190 nan 0.000 0.441 165 V N 1.742 121.672 119.914 0.027 0.000 2.585 165 V HA 0.424 4.544 4.120 0.000 0.000 0.296 165 V C 0.666 176.812 176.094 0.086 0.000 1.035 165 V CA 1.211 63.556 62.300 0.076 0.000 1.084 165 V CB 0.976 32.836 31.823 0.061 0.000 0.953 165 V HN 1.186 nan 8.190 nan 0.000 0.483 166 T N 3.117 117.750 114.554 0.131 0.000 2.924 166 T HA 0.380 4.730 4.350 0.000 0.000 0.291 166 T C 0.612 175.391 174.700 0.132 0.000 1.045 166 T CA -0.441 61.729 62.100 0.116 0.000 1.015 166 T CB 1.977 70.918 68.868 0.123 0.000 1.103 166 T HN 0.863 nan 8.240 nan 0.000 0.496 167 E N 0.385 120.643 120.200 0.098 0.000 2.244 167 E HA 0.151 4.501 4.350 0.000 0.000 0.196 167 E C -0.117 176.537 176.600 0.090 0.000 0.939 167 E CA 0.208 56.666 56.400 0.096 0.000 0.884 167 E CB 0.450 30.188 29.700 0.064 0.000 0.850 167 E HN 0.500 nan 8.360 nan 0.000 0.481 168 E N 0.603 120.841 120.200 0.064 0.000 2.336 168 E HA 0.242 4.592 4.350 0.000 0.000 0.267 168 E C -0.784 175.831 176.600 0.023 0.000 0.906 168 E CA -0.750 55.672 56.400 0.036 0.000 0.781 168 E CB 1.385 31.101 29.700 0.027 0.000 1.261 168 E HN 0.081 nan 8.360 nan 0.000 0.436 169 N N 0.514 119.209 118.700 -0.007 0.000 2.708 169 N HA -0.099 4.642 4.740 0.000 0.000 0.255 169 N C -2.434 173.075 175.510 -0.001 0.000 1.046 169 N CA 0.274 53.319 53.050 -0.008 0.000 0.715 169 N CB -1.386 37.104 38.487 0.005 0.000 0.895 169 N HN 0.272 nan 8.380 nan 0.000 0.545 170 P HA 0.051 nan 4.420 nan 0.000 0.267 170 P C 0.632 177.950 177.300 0.029 0.000 1.200 170 P CA -0.355 62.727 63.100 -0.030 0.000 0.772 170 P CB 0.533 32.053 31.700 -0.301 0.000 0.855 171 L N -0.376 120.908 121.223 0.101 0.000 2.466 171 L HA 0.504 4.844 4.340 0.000 0.000 0.257 171 L C 0.132 177.093 176.870 0.153 0.000 1.189 171 L CA 0.151 55.070 54.840 0.132 0.000 0.813 171 L CB -0.093 42.059 42.059 0.154 0.000 1.118 171 L HN 0.311 nan 8.230 nan 0.000 0.471 172 E N 1.787 122.093 120.200 0.176 0.000 2.246 172 E HA 0.662 5.012 4.350 0.000 0.000 0.266 172 E C -1.350 175.383 176.600 0.221 0.000 0.880 172 E CA -0.517 55.994 56.400 0.186 0.000 0.762 172 E CB 2.153 31.945 29.700 0.152 0.000 1.180 172 E HN 0.537 nan 8.360 nan 0.000 0.416 173 L N 1.903 123.273 121.223 0.245 0.000 2.323 173 L HA 0.685 5.025 4.340 0.000 0.000 0.265 173 L C -0.473 176.525 176.870 0.213 0.000 1.012 173 L CA -1.369 53.621 54.840 0.250 0.000 0.820 173 L CB 1.928 44.170 42.059 0.305 0.000 1.334 173 L HN 0.332 nan 8.230 nan 0.000 0.427 174 V N -0.029 120.006 119.914 0.201 0.000 2.680 174 V HA 0.594 4.714 4.120 0.000 0.000 0.309 174 V C -0.706 175.486 176.094 0.163 0.000 1.052 174 V CA -0.736 61.670 62.300 0.176 0.000 0.908 174 V CB 1.842 33.777 31.823 0.186 0.000 1.001 174 V HN 0.561 nan 8.190 nan 0.000 0.431 175 L N 5.057 126.346 121.223 0.110 0.000 2.277 175 L HA 0.557 4.897 4.340 0.000 0.000 0.284 175 L C -0.612 176.406 176.870 0.246 0.000 1.028 175 L CA -0.472 54.419 54.840 0.086 0.000 0.835 175 L CB 1.400 43.315 42.059 -0.240 0.000 1.215 175 L HN 0.604 nan 8.230 nan 0.000 0.425 176 L N 4.189 125.611 121.223 0.332 0.000 2.265 176 L HA 0.393 4.734 4.340 0.000 0.000 0.289 176 L C 0.192 177.222 176.870 0.266 0.000 1.033 176 L CA -0.449 54.585 54.840 0.323 0.000 0.814 176 L CB 0.964 43.214 42.059 0.318 0.000 1.203 176 L HN 0.351 nan 8.230 nan 0.000 0.423 177 K N 4.112 124.600 120.400 0.147 0.000 2.489 177 K HA 0.425 4.745 4.320 0.000 0.000 0.278 177 K C -0.499 175.953 176.600 -0.248 0.000 1.000 177 K CA 0.775 56.878 56.287 -0.307 0.000 1.012 177 K CB 0.506 32.899 32.500 -0.177 0.000 0.903 177 K HN 0.734 nan 8.250 nan 0.000 0.485 178 A N 4.491 127.001 122.820 -0.517 0.000 2.295 178 A HA 0.402 4.722 4.320 0.000 0.000 0.318 178 A C -0.732 176.720 177.584 -0.221 0.000 1.134 178 A CA -0.861 50.909 52.037 -0.445 0.000 0.827 178 A CB 0.407 18.881 19.000 -0.875 0.000 1.136 178 A HN 0.754 nan 8.150 nan 0.000 0.493 179 K N 1.785 122.145 120.400 -0.067 0.000 2.416 179 K HA 0.250 4.570 4.320 0.000 0.000 0.283 179 K C -0.376 176.184 176.600 -0.066 0.000 1.037 179 K CA 0.288 56.550 56.287 -0.040 0.000 0.995 179 K CB 0.166 32.676 32.500 0.018 0.000 0.938 179 K HN 0.371 nan 8.250 nan 0.000 0.475 180 S N 0.000 115.658 115.700 -0.069 0.000 2.498 180 S HA 0.000 4.470 4.470 0.000 0.000 0.327 180 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 180 S CB 0.000 63.155 63.200 -0.074 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517