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 3ms1_1_F DATA FIRST_RESID 2 DATA SEQUENCE PLDLALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.312 177.300 0.020 0.000 1.155 2 P CA 0.000 63.113 63.100 0.021 0.000 0.800 2 P CB 0.000 31.719 31.700 0.031 0.000 0.726 3 L N 2.891 124.120 121.223 0.009 0.000 2.382 3 L HA 0.385 4.725 4.340 0.000 0.000 0.259 3 L C 0.043 176.879 176.870 -0.056 0.000 1.291 3 L CA 0.609 55.444 54.840 -0.009 0.000 1.176 3 L CB -0.546 41.509 42.059 -0.006 0.000 1.373 3 L HN 0.259 nan 8.230 nan 0.000 0.426 4 D N 2.655 123.018 120.400 -0.062 0.000 2.625 4 D HA 0.430 5.070 4.640 0.000 0.000 0.203 4 D C -1.017 175.240 176.300 -0.073 0.000 1.230 4 D CA -0.485 53.459 54.000 -0.094 0.000 0.784 4 D CB 0.489 41.245 40.800 -0.073 0.000 1.936 4 D HN 0.201 nan 8.370 nan 0.000 0.522 5 L N 0.156 121.315 121.223 -0.106 0.000 3.079 5 L HA 0.588 4.928 4.340 0.000 0.000 0.278 5 L C 0.934 177.756 176.870 -0.081 0.000 1.026 5 L CA -0.408 54.394 54.840 -0.063 0.000 0.963 5 L CB 1.456 43.510 42.059 -0.009 0.000 1.526 5 L HN 0.574 nan 8.230 nan 0.000 0.397 6 A N 0.418 123.216 122.820 -0.037 0.000 1.828 6 A HA -0.074 4.246 4.320 0.000 0.000 0.215 6 A C 1.699 179.270 177.584 -0.022 0.000 1.203 6 A CA 1.788 53.808 52.037 -0.029 0.000 0.614 6 A CB -0.767 18.227 19.000 -0.010 0.000 0.844 6 A HN 0.621 nan 8.150 nan 0.000 0.445 7 L N -0.107 121.134 121.223 0.030 0.000 2.129 7 L HA -0.283 4.057 4.340 0.000 0.000 0.212 7 L C 2.607 179.451 176.870 -0.044 0.000 1.087 7 L CA 1.993 56.895 54.840 0.103 0.000 0.757 7 L CB -0.577 41.645 42.059 0.271 0.000 0.896 7 L HN 0.597 nan 8.230 nan 0.000 0.434 8 K N 0.975 121.212 120.400 -0.271 0.000 1.988 8 K HA -0.246 4.074 4.320 0.000 0.000 0.221 8 K C 2.178 178.604 176.600 -0.291 0.000 1.053 8 K CA 2.001 57.910 56.287 -0.630 0.000 0.959 8 K CB -0.142 32.034 32.500 -0.540 0.000 0.728 8 K HN 0.238 nan 8.250 nan 0.000 0.447 9 R N 0.441 120.810 120.500 -0.217 0.000 2.235 9 R HA -0.028 4.312 4.340 0.000 0.000 0.213 9 R C 2.330 178.663 176.300 0.055 0.000 1.059 9 R CA 0.987 57.015 56.100 -0.121 0.000 0.997 9 R CB -0.057 30.153 30.300 -0.151 0.000 0.884 9 R HN 0.283 nan 8.270 nan 0.000 0.462 10 K N 0.018 120.454 120.400 0.059 0.000 2.097 10 K HA -0.209 4.111 4.320 0.000 0.000 0.206 10 K C 1.785 178.489 176.600 0.173 0.000 1.049 10 K CA 1.479 57.829 56.287 0.104 0.000 0.933 10 K CB -0.167 32.399 32.500 0.110 0.000 0.717 10 K HN 0.204 nan 8.250 nan 0.000 0.442 11 Y N 0.257 120.629 120.300 0.120 0.000 2.220 11 Y HA -0.226 4.324 4.550 0.000 0.000 0.291 11 Y C 1.731 177.671 175.900 0.066 0.000 1.129 11 Y CA 1.275 59.447 58.100 0.120 0.000 1.161 11 Y CB -0.120 38.425 38.460 0.142 0.000 0.997 11 Y HN -0.032 nan 8.280 nan 0.000 0.522 12 Y N 1.196 121.490 120.300 -0.010 0.000 2.084 12 Y HA -0.168 4.382 4.550 0.000 0.000 0.279 12 Y C 1.670 177.495 175.900 -0.124 0.000 1.119 12 Y CA 1.719 59.766 58.100 -0.089 0.000 1.101 12 Y CB -1.000 37.438 38.460 -0.038 0.000 0.989 12 Y HN 0.250 nan 8.280 nan 0.000 0.484 13 E N 0.718 120.988 120.200 0.116 0.000 2.325 13 E HA 0.166 4.516 4.350 0.000 0.000 0.295 13 E C 0.222 176.829 176.600 0.011 0.000 1.461 13 E CA 0.236 56.657 56.400 0.034 0.000 1.698 13 E CB 0.261 29.975 29.700 0.023 0.000 1.496 13 E HN 0.673 nan 8.360 nan 0.000 0.474 14 E N -0.026 120.165 120.200 -0.016 0.000 2.088 14 E HA -0.120 4.230 4.350 0.000 0.000 0.273 14 E C 0.961 177.543 176.600 -0.031 0.000 1.066 14 E CA 0.439 56.835 56.400 -0.007 0.000 1.989 14 E CB -0.284 29.431 29.700 0.025 0.000 3.119 14 E HN 0.159 nan 8.360 nan 0.000 1.067 15 V N 2.151 122.031 119.914 -0.057 0.000 2.453 15 V HA -0.087 4.033 4.120 0.000 0.000 0.247 15 V C 2.464 178.433 176.094 -0.208 0.000 1.048 15 V CA 2.086 64.338 62.300 -0.080 0.000 1.049 15 V CB -0.616 31.197 31.823 -0.017 0.000 0.672 15 V HN 0.190 nan 8.190 nan 0.000 0.457 16 R N 1.458 121.721 120.500 -0.395 0.000 2.094 16 R HA -0.128 4.212 4.340 0.000 0.000 0.239 16 R C 0.018 176.212 176.300 -0.177 0.000 1.137 16 R CA 2.391 58.240 56.100 -0.418 0.000 0.943 16 R CB -1.570 28.456 30.300 -0.456 0.000 0.850 16 R HN 0.482 nan 8.270 nan 0.000 0.433 17 P HA -0.060 nan 4.420 nan 0.000 0.220 17 P C 0.576 177.870 177.300 -0.011 0.000 1.152 17 P CA 1.153 64.225 63.100 -0.047 0.000 0.812 17 P CB 0.104 31.783 31.700 -0.036 0.000 0.792 18 E N 0.112 120.306 120.200 -0.011 0.000 2.110 18 E HA -0.099 4.251 4.350 0.000 0.000 0.193 18 E C 2.114 178.751 176.600 0.061 0.000 0.988 18 E CA 0.884 57.297 56.400 0.023 0.000 0.804 18 E CB -1.078 28.640 29.700 0.029 0.000 0.745 18 E HN 0.200 nan 8.360 nan 0.000 0.458 19 L N 0.131 121.394 121.223 0.067 0.000 2.201 19 L HA -0.116 4.224 4.340 0.000 0.000 0.212 19 L C 1.631 178.624 176.870 0.204 0.000 1.105 19 L CA 0.332 55.264 54.840 0.155 0.000 0.775 19 L CB -0.266 41.876 42.059 0.138 0.000 0.913 19 L HN 0.219 nan 8.230 nan 0.000 0.440 20 I N -0.422 120.228 120.570 0.134 0.000 3.111 20 I HA -0.153 4.017 4.170 0.000 0.000 0.272 20 I C 2.466 178.628 176.117 0.074 0.000 1.268 20 I CA 1.039 62.417 61.300 0.129 0.000 1.467 20 I CB -1.040 37.006 38.000 0.077 0.000 1.087 20 I HN 0.354 nan 8.210 nan 0.000 0.467 21 R N 1.461 121.995 120.500 0.057 0.000 2.055 21 R HA 0.040 4.380 4.340 0.000 0.000 0.221 21 R C 2.357 178.649 176.300 -0.013 0.000 1.154 21 R CA 0.463 56.573 56.100 0.016 0.000 0.975 21 R CB 0.042 30.347 30.300 0.008 0.000 0.869 21 R HN 0.115 nan 8.270 nan 0.000 0.437 22 R N -1.082 119.427 120.500 0.015 0.000 2.152 22 R HA -0.077 4.263 4.340 0.000 0.000 0.232 22 R C 1.048 177.157 176.300 -0.318 0.000 1.117 22 R CA 1.422 57.467 56.100 -0.092 0.000 0.981 22 R CB 0.081 30.408 30.300 0.046 0.000 0.870 22 R HN 0.277 nan 8.270 nan 0.000 0.451 23 F N -1.768 118.142 119.950 -0.068 0.000 2.675 23 F HA 0.279 4.806 4.527 0.000 0.000 0.315 23 F C 0.718 176.409 175.800 -0.182 0.000 0.888 23 F CA 0.404 58.320 58.000 -0.140 0.000 1.100 23 F CB 0.714 39.593 39.000 -0.203 0.000 0.908 23 F HN 0.062 nan 8.300 nan 0.000 0.657 24 G N 1.178 110.003 108.800 0.043 0.000 3.129 24 G HA2 -0.231 3.729 3.960 0.000 0.000 0.686 24 G HA3 -0.231 3.729 3.960 0.000 0.000 0.686 24 G C -1.072 173.769 174.900 -0.100 0.000 0.989 24 G CA -0.570 44.535 45.100 0.008 0.000 0.810 24 G HN 0.168 nan 8.290 nan 0.000 0.539 25 Y N 0.274 120.601 120.300 0.045 0.000 2.853 25 Y HA 0.712 5.262 4.550 0.000 0.000 0.332 25 Y C 1.618 177.532 175.900 0.023 0.000 1.229 25 Y CA 0.022 58.142 58.100 0.034 0.000 1.177 25 Y CB 1.112 39.583 38.460 0.018 0.000 1.435 25 Y HN 0.587 nan 8.280 nan 0.000 0.659 26 Q N -0.118 119.839 119.800 0.263 0.000 2.330 26 Q HA 0.145 4.485 4.340 0.000 0.000 0.254 26 Q C -0.805 175.258 176.000 0.104 0.000 0.777 26 Q CA 0.146 56.033 55.803 0.139 0.000 0.972 26 Q CB 0.711 29.520 28.738 0.118 0.000 1.236 26 Q HN 0.751 nan 8.270 nan 0.000 0.508 27 N N -0.241 118.524 118.700 0.108 0.000 2.269 27 N HA 0.213 4.953 4.740 0.000 0.000 0.304 27 N C 0.673 176.131 175.510 -0.087 0.000 1.072 27 N CA -0.165 52.912 53.050 0.045 0.000 0.802 27 N CB 2.306 40.869 38.487 0.126 0.000 1.348 27 N HN -0.106 nan 8.380 nan 0.000 0.484 28 V N 2.128 121.903 119.914 -0.231 0.000 2.913 28 V HA -0.131 3.989 4.120 0.000 0.000 0.260 28 V C 0.836 176.623 176.094 -0.511 0.000 1.098 28 V CA 1.195 63.228 62.300 -0.444 0.000 1.121 28 V CB -0.666 30.774 31.823 -0.637 0.000 0.714 28 V HN 0.720 nan 8.190 nan 0.000 0.487 29 W N -0.127 121.130 121.300 -0.071 0.000 3.290 29 W HA 0.217 4.877 4.660 0.000 0.000 0.287 29 W C 1.957 178.407 176.519 -0.116 0.000 1.288 29 W CA -0.217 57.087 57.345 -0.069 0.000 1.725 29 W CB 0.039 29.481 29.460 -0.031 0.000 1.103 29 W HN 0.238 nan 8.180 nan 0.000 0.670 30 E N -0.049 120.104 120.200 -0.080 0.000 2.340 30 E HA -0.008 4.342 4.350 0.000 0.000 0.198 30 E C 0.770 176.917 176.600 -0.755 0.000 0.961 30 E CA -0.063 56.187 56.400 -0.250 0.000 0.905 30 E CB 0.447 30.086 29.700 -0.103 0.000 0.884 30 E HN -0.114 nan 8.360 nan 0.000 0.491 31 V N 3.477 122.896 119.914 -0.825 0.000 2.529 31 V HA 0.056 4.177 4.120 0.000 0.000 0.292 31 V C -2.453 173.494 176.094 -0.245 0.000 1.028 31 V CA -1.828 60.023 62.300 -0.747 0.000 1.074 31 V CB 0.633 32.211 31.823 -0.408 0.000 0.958 31 V HN -0.050 nan 8.190 nan 0.000 0.481 32 P HA 0.111 nan 4.420 nan 0.000 0.258 32 P C -1.168 176.233 177.300 0.167 0.000 1.187 32 P CA 0.557 63.687 63.100 0.050 0.000 0.767 32 P CB 0.093 31.848 31.700 0.092 0.000 0.770 33 R N 3.265 123.822 120.500 0.095 0.000 2.387 33 R HA 0.428 4.768 4.340 0.000 0.000 0.314 33 R C -0.231 176.023 176.300 -0.077 0.000 0.958 33 R CA -0.976 55.130 56.100 0.011 0.000 0.846 33 R CB 0.889 31.202 30.300 0.022 0.000 1.147 33 R HN 0.378 nan 8.270 nan 0.000 0.447 34 L N 3.295 124.396 121.223 -0.203 0.000 2.483 34 L HA 0.048 4.388 4.340 0.000 0.000 0.276 34 L C 0.386 177.123 176.870 -0.221 0.000 1.213 34 L CA 1.017 55.731 54.840 -0.211 0.000 0.843 34 L CB 0.728 42.587 42.059 -0.332 0.000 1.107 34 L HN 0.945 nan 8.230 nan 0.000 0.487 35 E N 1.453 121.538 120.200 -0.192 0.000 2.371 35 E HA 0.151 4.501 4.350 0.000 0.000 0.174 35 E C -0.381 176.143 176.600 -0.128 0.000 0.913 35 E CA -0.282 56.035 56.400 -0.138 0.000 1.371 35 E CB -0.064 29.605 29.700 -0.052 0.000 1.791 35 E HN 0.377 nan 8.360 nan 0.000 0.765 36 K N 1.305 121.625 120.400 -0.133 0.000 2.651 36 K HA 0.479 4.799 4.320 0.000 0.000 0.259 36 K C -1.738 174.804 176.600 -0.096 0.000 1.017 36 K CA -0.631 55.594 56.287 -0.104 0.000 0.897 36 K CB 1.895 34.355 32.500 -0.066 0.000 1.262 36 K HN -0.001 nan 8.250 nan 0.000 0.460 37 V N 3.871 123.718 119.914 -0.112 0.000 2.581 37 V HA 0.609 4.729 4.120 0.000 0.000 0.303 37 V C -0.471 175.557 176.094 -0.109 0.000 1.041 37 V CA -0.724 61.524 62.300 -0.087 0.000 0.907 37 V CB 1.802 33.576 31.823 -0.083 0.000 0.994 37 V HN 0.519 nan 8.190 nan 0.000 0.442 38 V N 4.948 124.810 119.914 -0.086 0.000 2.925 38 V HA 0.604 4.724 4.120 0.000 0.000 0.311 38 V C -0.501 175.536 176.094 -0.095 0.000 1.104 38 V CA -0.508 61.733 62.300 -0.098 0.000 0.954 38 V CB 2.201 33.985 31.823 -0.065 0.000 1.022 38 V HN 0.697 nan 8.190 nan 0.000 0.427 39 I N 2.245 122.745 120.570 -0.117 0.000 3.067 39 I HA 0.617 4.787 4.170 0.000 0.000 0.312 39 I C -0.402 175.677 176.117 -0.063 0.000 1.073 39 I CA -0.648 60.596 61.300 -0.093 0.000 1.016 39 I CB 2.283 40.190 38.000 -0.156 0.000 1.227 39 I HN 0.754 nan 8.210 nan 0.000 0.456 40 N N 1.791 120.468 118.700 -0.039 0.000 2.636 40 N HA 0.313 5.053 4.740 0.000 0.000 0.261 40 N C -2.076 173.421 175.510 -0.020 0.000 1.195 40 N CA -0.531 52.500 53.050 -0.032 0.000 0.902 40 N CB 2.305 40.775 38.487 -0.028 0.000 1.627 40 N HN 0.624 nan 8.380 nan 0.000 0.491 41 Q N 1.166 120.951 119.800 -0.024 0.000 2.374 41 Q HA 0.268 4.608 4.340 0.000 0.000 0.250 41 Q C -0.536 175.450 176.000 -0.024 0.000 0.918 41 Q CA -0.754 55.038 55.803 -0.019 0.000 0.778 41 Q CB 1.966 30.693 28.738 -0.018 0.000 1.328 41 Q HN 0.691 nan 8.270 nan 0.000 0.445 42 G N 2.570 111.354 108.800 -0.027 0.000 2.469 42 G HA2 0.231 4.191 3.960 0.000 0.000 0.293 42 G HA3 0.231 4.191 3.960 0.000 0.000 0.293 42 G C -0.153 174.726 174.900 -0.035 0.000 0.982 42 G CA -0.070 45.008 45.100 -0.037 0.000 1.401 42 G HN 0.364 nan 8.290 nan 0.000 0.453 43 L N 3.717 124.922 121.223 -0.030 0.000 3.048 43 L HA 0.306 4.646 4.340 0.000 0.000 0.234 43 L C 1.872 178.730 176.870 -0.021 0.000 1.318 43 L CA -0.285 54.541 54.840 -0.023 0.000 1.109 43 L CB 0.846 42.895 42.059 -0.018 0.000 1.480 43 L HN 0.529 nan 8.230 nan 0.000 0.495 44 G N -0.873 107.908 108.800 -0.032 0.000 2.559 44 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 44 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 44 G C 1.258 176.158 174.900 0.000 0.000 1.126 44 G CA 0.389 45.477 45.100 -0.021 0.000 0.778 44 G HN 0.539 nan 8.290 nan 0.000 0.543 45 E N 0.712 120.908 120.200 -0.006 0.000 2.033 45 E HA 0.099 4.449 4.350 0.000 0.000 0.189 45 E C 2.581 179.186 176.600 0.008 0.000 0.979 45 E CA 0.685 57.089 56.400 0.006 0.000 0.802 45 E CB -0.158 29.543 29.700 0.000 0.000 0.763 45 E HN 0.310 nan 8.360 nan 0.000 0.449 46 A N 1.871 124.691 122.820 0.000 0.000 2.258 46 A HA -0.095 4.225 4.320 0.000 0.000 0.206 46 A C 1.867 179.452 177.584 0.002 0.000 1.222 46 A CA 0.448 52.484 52.037 -0.000 0.000 0.822 46 A CB -0.388 18.609 19.000 -0.006 0.000 0.804 46 A HN -0.024 nan 8.150 nan 0.000 0.483 47 K N 0.867 121.272 120.400 0.008 0.000 2.002 47 K HA -0.190 4.130 4.320 0.000 0.000 0.209 47 K C 1.527 178.133 176.600 0.011 0.000 1.048 47 K CA 2.071 58.364 56.287 0.011 0.000 0.930 47 K CB -0.223 32.289 32.500 0.020 0.000 0.714 47 K HN 0.688 nan 8.250 nan 0.000 0.438 48 E N 0.537 120.745 120.200 0.014 0.000 2.017 48 E HA -0.116 4.234 4.350 0.000 0.000 0.193 48 E C -0.056 176.548 176.600 0.006 0.000 0.997 48 E CA 0.933 57.340 56.400 0.011 0.000 0.804 48 E CB -0.028 29.680 29.700 0.014 0.000 0.757 48 E HN 0.331 nan 8.360 nan 0.000 0.448 49 D N -0.359 120.044 120.400 0.005 0.000 2.280 49 D HA 0.186 4.826 4.640 0.000 0.000 0.243 49 D C 0.153 176.453 176.300 -0.001 0.000 1.129 49 D CA 0.013 54.014 54.000 0.001 0.000 0.848 49 D CB 1.675 42.475 40.800 0.001 0.000 1.107 49 D HN 0.097 nan 8.370 nan 0.000 0.471 50 A N 3.489 126.308 122.820 -0.002 0.000 2.066 50 A HA -0.127 4.193 4.320 0.000 0.000 0.218 50 A C 1.948 179.529 177.584 -0.006 0.000 1.157 50 A CA 0.771 52.805 52.037 -0.004 0.000 0.670 50 A CB -0.020 18.978 19.000 -0.004 0.000 0.804 50 A HN 0.428 nan 8.150 nan 0.000 0.453 51 R N -0.199 120.298 120.500 -0.005 0.000 2.066 51 R HA -0.023 4.317 4.340 0.000 0.000 0.232 51 R C 1.616 177.911 176.300 -0.008 0.000 1.131 51 R CA 1.353 57.449 56.100 -0.007 0.000 0.955 51 R CB -0.403 29.894 30.300 -0.006 0.000 0.851 51 R HN 0.387 nan 8.270 nan 0.000 0.432 52 I N 1.308 121.873 120.570 -0.007 0.000 2.567 52 I HA -0.195 3.975 4.170 0.000 0.000 0.257 52 I C 2.205 178.316 176.117 -0.010 0.000 1.184 52 I CA 0.887 62.182 61.300 -0.009 0.000 1.451 52 I CB -0.893 37.103 38.000 -0.006 0.000 1.089 52 I HN 0.177 nan 8.210 nan 0.000 0.441 53 L N 1.216 122.433 121.223 -0.010 0.000 2.072 53 L HA -0.104 4.236 4.340 0.000 0.000 0.205 53 L C 2.360 179.220 176.870 -0.016 0.000 1.079 53 L CA 1.736 56.568 54.840 -0.013 0.000 0.752 53 L CB -0.651 41.401 42.059 -0.012 0.000 0.906 53 L HN 0.187 nan 8.230 nan 0.000 0.436 54 E N -0.543 119.648 120.200 -0.015 0.000 2.106 54 E HA -0.270 4.080 4.350 0.000 0.000 0.192 54 E C 2.042 178.631 176.600 -0.018 0.000 0.984 54 E CA 1.064 57.454 56.400 -0.016 0.000 0.806 54 E CB -0.050 29.642 29.700 -0.014 0.000 0.750 54 E HN 0.285 nan 8.360 nan 0.000 0.458 55 K N 1.349 121.739 120.400 -0.016 0.000 2.026 55 K HA -0.118 4.202 4.320 0.000 0.000 0.208 55 K C 1.907 178.496 176.600 -0.020 0.000 1.048 55 K CA 1.462 57.739 56.287 -0.017 0.000 0.929 55 K CB -0.351 32.139 32.500 -0.016 0.000 0.713 55 K HN 0.092 nan 8.250 nan 0.000 0.439 56 A N 0.183 122.991 122.820 -0.020 0.000 1.930 56 A HA 0.013 4.333 4.320 0.000 0.000 0.217 56 A C 2.300 179.864 177.584 -0.032 0.000 1.175 56 A CA 1.811 53.834 52.037 -0.022 0.000 0.627 56 A CB -0.850 18.138 19.000 -0.019 0.000 0.815 56 A HN 0.407 nan 8.150 nan 0.000 0.443 57 A N 0.337 123.137 122.820 -0.032 0.000 1.929 57 A HA -0.158 4.162 4.320 0.000 0.000 0.216 57 A C 2.216 179.774 177.584 -0.042 0.000 1.176 57 A CA 1.552 53.565 52.037 -0.039 0.000 0.628 57 A CB -0.565 18.415 19.000 -0.034 0.000 0.816 57 A HN 0.768 nan 8.150 nan 0.000 0.444 58 Q N -0.458 119.322 119.800 -0.033 0.000 2.137 58 Q HA -0.114 4.226 4.340 0.000 0.000 0.198 58 Q C 1.559 177.538 176.000 -0.035 0.000 0.960 58 Q CA 1.354 57.138 55.803 -0.031 0.000 0.847 58 Q CB -0.490 28.235 28.738 -0.022 0.000 0.915 58 Q HN 0.715 nan 8.270 nan 0.000 0.448 59 E N 1.077 121.256 120.200 -0.034 0.000 2.110 59 E HA -0.143 4.207 4.350 0.000 0.000 0.193 59 E C 2.103 178.662 176.600 -0.068 0.000 0.988 59 E CA 0.942 57.320 56.400 -0.037 0.000 0.804 59 E CB -0.106 29.579 29.700 -0.024 0.000 0.745 59 E HN 0.312 nan 8.360 nan 0.000 0.458 60 L N 0.836 122.013 121.223 -0.077 0.000 2.093 60 L HA -0.066 4.274 4.340 0.000 0.000 0.208 60 L C 2.252 179.053 176.870 -0.116 0.000 1.085 60 L CA 1.745 56.516 54.840 -0.114 0.000 0.755 60 L CB -0.875 41.126 42.059 -0.098 0.000 0.904 60 L HN 0.034 nan 8.230 nan 0.000 0.435 61 A N 0.049 122.821 122.820 -0.081 0.000 1.940 61 A HA -0.204 4.116 4.320 0.000 0.000 0.219 61 A C 2.124 179.673 177.584 -0.058 0.000 1.176 61 A CA 1.615 53.612 52.037 -0.068 0.000 0.631 61 A CB -0.485 18.487 19.000 -0.047 0.000 0.814 61 A HN 0.450 nan 8.150 nan 0.000 0.446 62 L N 0.098 121.290 121.223 -0.052 0.000 2.023 62 L HA -0.118 4.222 4.340 0.000 0.000 0.205 62 L C 2.581 179.431 176.870 -0.035 0.000 1.073 62 L CA 1.988 56.809 54.840 -0.031 0.000 0.745 62 L CB -0.835 41.213 42.059 -0.019 0.000 0.900 62 L HN 0.650 nan 8.230 nan 0.000 0.435 63 I N -4.107 116.405 120.570 -0.096 0.000 2.286 63 I HA -0.231 3.939 4.170 0.000 0.000 0.248 63 I C 2.357 178.482 176.117 0.013 0.000 1.115 63 I CA 1.961 63.173 61.300 -0.148 0.000 1.392 63 I CB -0.959 36.700 38.000 -0.569 0.000 1.065 63 I HN 0.224 nan 8.210 nan 0.000 0.418 64 T N 0.682 115.172 114.554 -0.107 0.000 3.023 64 T HA 0.177 4.527 4.350 0.000 0.000 0.266 64 T C 1.376 176.042 174.700 -0.057 0.000 1.093 64 T CA 0.951 62.936 62.100 -0.192 0.000 1.129 64 T CB -0.795 67.903 68.868 -0.283 0.000 0.899 64 T HN 0.843 nan 8.240 nan 0.000 0.491 65 G N 1.627 110.419 108.800 -0.013 0.000 2.350 65 G HA2 -0.214 3.746 3.960 0.000 0.000 0.298 65 G HA3 -0.214 3.746 3.960 0.000 0.000 0.298 65 G C -0.220 174.671 174.900 -0.016 0.000 1.037 65 G CA 0.999 46.104 45.100 0.009 0.000 1.074 65 G HN 0.723 nan 8.290 nan 0.000 0.511 66 Q N -1.474 118.301 119.800 -0.043 0.000 2.653 66 Q HA 0.529 4.869 4.340 0.000 0.000 0.373 66 Q C -0.966 175.005 176.000 -0.049 0.000 0.661 66 Q CA -0.930 54.845 55.803 -0.048 0.000 0.932 66 Q CB 0.819 29.513 28.738 -0.074 0.000 1.119 66 Q HN 0.268 nan 8.270 nan 0.000 0.489 67 K N 2.194 122.562 120.400 -0.053 0.000 2.358 67 K HA 0.485 4.805 4.320 0.000 0.000 0.260 67 K C -2.450 174.116 176.600 -0.057 0.000 0.956 67 K CA -1.674 54.585 56.287 -0.047 0.000 0.834 67 K CB 1.795 34.274 32.500 -0.035 0.000 1.102 67 K HN 0.351 nan 8.250 nan 0.000 0.431 68 P HA 0.194 nan 4.420 nan 0.000 0.273 68 P C -0.999 176.271 177.300 -0.050 0.000 1.250 68 P CA -0.426 62.638 63.100 -0.061 0.000 0.793 68 P CB 0.948 32.616 31.700 -0.054 0.000 1.011 69 A N -0.112 122.678 122.820 -0.050 0.000 2.593 69 A HA 0.693 5.013 4.320 0.000 0.000 0.290 69 A C -0.857 176.705 177.584 -0.037 0.000 1.126 69 A CA -0.507 51.505 52.037 -0.041 0.000 0.695 69 A CB 1.491 20.465 19.000 -0.044 0.000 1.290 69 A HN 0.408 nan 8.150 nan 0.000 0.414 70 V N -2.141 117.754 119.914 -0.031 0.000 2.823 70 V HA 0.940 5.060 4.120 0.000 0.000 0.312 70 V C -0.430 175.649 176.094 -0.025 0.000 1.072 70 V CA -0.003 62.281 62.300 -0.027 0.000 0.937 70 V CB 1.537 33.347 31.823 -0.022 0.000 1.013 70 V HN 1.491 nan 8.190 nan 0.000 0.430 71 T N 3.842 118.382 114.554 -0.024 0.000 3.313 71 T HA 0.449 4.799 4.350 0.000 0.000 0.333 71 T C -0.166 174.523 174.700 -0.019 0.000 0.904 71 T CA -0.566 61.520 62.100 -0.022 0.000 1.079 71 T CB 0.460 69.313 68.868 -0.025 0.000 1.017 71 T HN 0.948 nan 8.240 nan 0.000 0.471 72 R N 1.968 122.459 120.500 -0.015 0.000 2.652 72 R HA 0.753 5.093 4.340 0.000 0.000 0.271 72 R C 1.029 177.323 176.300 -0.011 0.000 1.129 72 R CA -0.478 55.615 56.100 -0.012 0.000 1.200 72 R CB 0.407 30.702 30.300 -0.009 0.000 1.146 72 R HN 0.668 nan 8.270 nan 0.000 0.581 73 A N 0.688 123.503 122.820 -0.008 0.000 2.260 73 A HA 0.178 4.498 4.320 0.000 0.000 0.278 73 A C 0.666 178.247 177.584 -0.005 0.000 1.269 73 A CA 0.229 52.262 52.037 -0.007 0.000 0.824 73 A CB 0.435 19.433 19.000 -0.004 0.000 1.238 73 A HN 0.729 nan 8.150 nan 0.000 0.507 74 K N -2.099 118.300 120.400 -0.003 0.000 2.770 74 K HA 0.176 4.496 4.320 0.000 0.000 0.195 74 K C 1.031 177.632 176.600 0.001 0.000 1.515 74 K CA 0.215 56.501 56.287 -0.002 0.000 1.199 74 K CB 0.108 32.605 32.500 -0.004 0.000 1.681 74 K HN 0.465 nan 8.250 nan 0.000 0.586 75 K N 0.503 120.905 120.400 0.003 0.000 3.054 75 K HA 0.260 4.580 4.320 0.000 0.000 0.348 75 K C -0.379 176.228 176.600 0.011 0.000 1.024 75 K CA 0.201 56.492 56.287 0.006 0.000 1.316 75 K CB -0.227 32.277 32.500 0.007 0.000 1.328 75 K HN 0.003 nan 8.250 nan 0.000 0.534 76 S N 0.843 116.553 115.700 0.016 0.000 2.357 76 S HA 0.244 4.714 4.470 0.000 0.000 0.209 76 S C -0.521 174.099 174.600 0.034 0.000 0.981 76 S CA -0.592 57.621 58.200 0.022 0.000 1.106 76 S CB 0.428 63.638 63.200 0.017 0.000 1.266 76 S HN 0.244 nan 8.310 nan 0.000 0.410 77 I N 3.838 124.437 120.570 0.049 0.000 2.472 77 I HA 0.033 4.203 4.170 0.000 0.000 0.305 77 I C 1.949 178.118 176.117 0.086 0.000 1.196 77 I CA 0.259 61.609 61.300 0.083 0.000 1.613 77 I CB -0.987 37.082 38.000 0.115 0.000 1.501 77 I HN 0.707 nan 8.210 nan 0.000 0.754 78 S N 4.212 119.944 115.700 0.054 0.000 2.383 78 S HA -0.219 4.251 4.470 0.000 0.000 0.229 78 S C 1.488 176.096 174.600 0.014 0.000 1.030 78 S CA 1.151 59.368 58.200 0.028 0.000 1.002 78 S CB -0.277 62.931 63.200 0.013 0.000 0.829 78 S HN 0.562 nan 8.310 nan 0.000 0.467 79 N N 1.198 119.918 118.700 0.033 0.000 2.223 79 N HA 0.049 4.789 4.740 0.000 0.000 0.185 79 N C 0.150 175.534 175.510 -0.210 0.000 1.016 79 N CA 0.995 54.013 53.050 -0.055 0.000 0.863 79 N CB -0.438 38.071 38.487 0.037 0.000 0.983 79 N HN 0.546 nan 8.380 nan 0.000 0.429 80 F N 0.377 120.326 119.950 -0.001 0.000 2.879 80 F HA 0.320 4.847 4.527 0.000 0.000 0.354 80 F C 0.052 175.851 175.800 -0.002 0.000 1.291 80 F CA -0.583 57.416 58.000 -0.001 0.000 1.238 80 F CB 0.156 39.155 39.000 -0.001 0.000 1.005 80 F HN -0.205 nan 8.300 nan 0.000 0.508 81 K N -0.041 120.407 120.400 0.081 0.000 3.209 81 K HA -0.204 4.116 4.320 0.000 0.000 0.289 81 K C -0.472 176.165 176.600 0.063 0.000 1.191 81 K CA 0.591 56.910 56.287 0.054 0.000 0.851 81 K CB -1.861 30.670 32.500 0.051 0.000 1.242 81 K HN 0.362 nan 8.250 nan 0.000 0.480 82 L N 0.400 121.669 121.223 0.076 0.000 2.333 82 L HA 0.618 4.958 4.340 0.000 0.000 0.269 82 L C 0.678 177.572 176.870 0.040 0.000 1.010 82 L CA -1.002 53.871 54.840 0.056 0.000 0.818 82 L CB 1.853 43.948 42.059 0.061 0.000 1.306 82 L HN 0.228 nan 8.230 nan 0.000 0.430 83 R N 0.266 120.782 120.500 0.026 0.000 3.591 83 R HA 0.472 4.812 4.340 0.000 0.000 0.246 83 R C -0.025 176.282 176.300 0.013 0.000 1.222 83 R CA -0.815 55.296 56.100 0.019 0.000 0.940 83 R CB 0.382 30.691 30.300 0.014 0.000 1.529 83 R HN 0.117 nan 8.270 nan 0.000 0.441 84 K N 0.430 120.835 120.400 0.009 0.000 2.360 84 K HA 0.047 4.367 4.320 0.000 0.000 0.218 84 K C 0.433 177.035 176.600 0.003 0.000 0.774 84 K CA 2.029 58.319 56.287 0.005 0.000 0.949 84 K CB -0.984 31.518 32.500 0.003 0.000 0.598 84 K HN 0.699 nan 8.250 nan 0.000 0.870 85 G N -0.282 108.518 108.800 0.001 0.000 2.922 85 G HA2 0.475 4.435 3.960 0.000 0.000 0.335 85 G HA3 0.475 4.435 3.960 0.000 0.000 0.335 85 G C -0.369 174.531 174.900 -0.000 0.000 1.016 85 G CA -0.280 44.820 45.100 -0.000 0.000 1.306 85 G HN 0.338 nan 8.290 nan 0.000 0.465 86 M N 1.586 121.187 119.600 0.001 0.000 1.676 86 M HA 0.259 4.739 4.480 0.000 0.000 0.184 86 M C -1.744 174.556 176.300 0.000 0.000 1.292 86 M CA 0.203 55.503 55.300 0.001 0.000 0.847 86 M CB -0.751 31.851 32.600 0.003 0.000 1.623 86 M HN 0.158 nan 8.290 nan 0.000 0.603 87 P HA 0.185 nan 4.420 nan 0.000 0.214 87 P C -0.408 176.890 177.300 -0.003 0.000 1.202 87 P CA 0.809 63.911 63.100 0.002 0.000 0.781 87 P CB 0.259 31.963 31.700 0.005 0.000 0.582 88 I N -4.491 116.076 120.570 -0.006 0.000 2.608 88 I HA 0.573 4.743 4.170 0.000 0.000 0.303 88 I C -1.737 174.370 176.117 -0.016 0.000 1.865 88 I CA -0.167 61.126 61.300 -0.011 0.000 0.936 88 I CB 1.341 39.334 38.000 -0.011 0.000 1.476 88 I HN 0.385 nan 8.210 nan 0.000 0.610 89 G N 5.565 114.353 108.800 -0.019 0.000 2.766 89 G HA2 0.579 4.539 3.960 0.000 0.000 0.297 89 G HA3 0.579 4.539 3.960 0.000 0.000 0.297 89 G C -2.306 172.578 174.900 -0.027 0.000 1.431 89 G CA -0.532 44.554 45.100 -0.024 0.000 1.042 89 G HN 0.563 nan 8.290 nan 0.000 0.542 90 L N 1.862 123.068 121.223 -0.029 0.000 2.325 90 L HA 0.793 5.133 4.340 0.000 0.000 0.279 90 L C 0.071 176.917 176.870 -0.041 0.000 1.054 90 L CA -0.543 54.276 54.840 -0.035 0.000 0.804 90 L CB 1.543 43.581 42.059 -0.035 0.000 1.200 90 L HN 0.742 nan 8.230 nan 0.000 0.436 91 R N 2.842 123.313 120.500 -0.049 0.000 2.629 91 R HA 0.607 4.947 4.340 0.000 0.000 0.266 91 R C -2.292 173.965 176.300 -0.071 0.000 1.051 91 R CA -0.513 55.553 56.100 -0.058 0.000 0.895 91 R CB 2.335 32.605 30.300 -0.049 0.000 1.246 91 R HN 0.386 nan 8.270 nan 0.000 0.459 92 V N 2.940 122.799 119.914 -0.092 0.000 2.624 92 V HA 0.375 4.495 4.120 0.000 0.000 0.294 92 V C -1.265 174.751 176.094 -0.130 0.000 1.077 92 V CA -0.196 62.038 62.300 -0.110 0.000 0.905 92 V CB 2.107 33.849 31.823 -0.133 0.000 1.025 92 V HN 0.862 nan 8.190 nan 0.000 0.440 93 T N 8.484 122.974 114.554 -0.106 0.000 2.845 93 T HA 0.703 5.053 4.350 0.000 0.000 0.288 93 T C -0.267 174.362 174.700 -0.119 0.000 0.980 93 T CA -0.157 61.878 62.100 -0.107 0.000 1.071 93 T CB 0.924 69.746 68.868 -0.077 0.000 0.941 93 T HN 0.952 nan 8.240 nan 0.000 0.487 94 L N 1.141 122.280 121.223 -0.140 0.000 2.409 94 L HA 0.878 5.218 4.340 0.000 0.000 0.262 94 L C -0.614 176.180 176.870 -0.126 0.000 0.992 94 L CA -1.271 53.488 54.840 -0.134 0.000 0.817 94 L CB 2.145 44.095 42.059 -0.183 0.000 1.350 94 L HN 0.531 nan 8.230 nan 0.000 0.411 95 R N 0.679 121.119 120.500 -0.100 0.000 3.278 95 R HA 0.620 4.960 4.340 0.000 0.000 0.256 95 R C -0.618 175.635 176.300 -0.078 0.000 1.230 95 R CA -0.625 55.407 56.100 -0.114 0.000 1.006 95 R CB 0.861 31.116 30.300 -0.075 0.000 1.440 95 R HN 0.908 nan 8.270 nan 0.000 0.449 96 R N 0.641 121.120 120.500 -0.034 0.000 3.630 96 R HA -0.292 4.048 4.340 0.000 0.000 0.547 96 R C 0.557 176.978 176.300 0.202 0.000 0.241 96 R CA 1.879 58.044 56.100 0.108 0.000 1.698 96 R CB -1.835 28.529 30.300 0.106 0.000 0.916 96 R HN 0.866 nan 8.270 nan 0.000 0.601 97 D N 1.491 122.048 120.400 0.262 0.000 2.084 97 D HA -0.222 4.418 4.640 0.000 0.000 0.194 97 D C 1.853 178.302 176.300 0.249 0.000 0.990 97 D CA 2.185 56.388 54.000 0.339 0.000 0.826 97 D CB -0.633 40.283 40.800 0.194 0.000 0.971 97 D HN 0.644 nan 8.370 nan 0.000 0.453 98 R N 1.045 121.621 120.500 0.127 0.000 2.241 98 R HA -0.067 4.273 4.340 0.000 0.000 0.224 98 R C 2.219 178.565 176.300 0.076 0.000 1.101 98 R CA 0.839 56.994 56.100 0.091 0.000 0.995 98 R CB -1.173 29.149 30.300 0.036 0.000 0.870 98 R HN 0.411 nan 8.270 nan 0.000 0.463 99 M N -0.056 119.544 119.600 -0.000 0.000 2.123 99 M HA -0.039 4.441 4.480 0.000 0.000 0.263 99 M C 1.318 177.586 176.300 -0.054 0.000 1.069 99 M CA 1.634 56.864 55.300 -0.117 0.000 1.133 99 M CB -0.177 32.212 32.600 -0.352 0.000 1.356 99 M HN 0.101 nan 8.290 nan 0.000 0.415 100 W N 1.413 122.775 121.300 0.103 0.000 2.381 100 W HA -0.092 4.568 4.660 0.000 0.000 0.301 100 W C 2.299 178.874 176.519 0.092 0.000 1.205 100 W CA 1.378 58.780 57.345 0.095 0.000 1.285 100 W CB -0.643 28.862 29.460 0.074 0.000 1.133 100 W HN 0.361 nan 8.180 nan 0.000 0.521 101 I N -2.749 118.007 120.570 0.310 0.000 2.361 101 I HA -0.227 3.943 4.170 0.000 0.000 0.251 101 I C 2.318 178.548 176.117 0.189 0.000 1.133 101 I CA 1.537 62.962 61.300 0.207 0.000 1.413 101 I CB -1.002 37.099 38.000 0.167 0.000 1.073 101 I HN 0.018 nan 8.210 nan 0.000 0.424 102 F N 1.965 121.959 119.950 0.072 0.000 2.163 102 F HA -0.000 4.527 4.527 0.000 0.000 0.297 102 F C 2.111 177.955 175.800 0.074 0.000 1.094 102 F CA 1.485 59.523 58.000 0.065 0.000 1.290 102 F CB -0.086 38.932 39.000 0.030 0.000 1.017 102 F HN -0.072 nan 8.300 nan 0.000 0.483 103 L N 0.126 121.427 121.223 0.129 0.000 2.265 103 L HA -0.185 4.155 4.340 0.000 0.000 0.215 103 L C 2.233 179.039 176.870 -0.107 0.000 1.117 103 L CA 1.312 56.154 54.840 0.003 0.000 0.782 103 L CB -0.632 41.490 42.059 0.105 0.000 0.914 103 L HN 0.209 nan 8.230 nan 0.000 0.441 104 E N 0.878 121.056 120.200 -0.036 0.000 2.028 104 E HA -0.184 4.166 4.350 0.000 0.000 0.190 104 E C 2.071 178.590 176.600 -0.135 0.000 0.984 104 E CA 1.260 57.625 56.400 -0.057 0.000 0.800 104 E CB 0.091 29.798 29.700 0.011 0.000 0.758 104 E HN 0.277 nan 8.360 nan 0.000 0.448 105 K N 0.033 120.344 120.400 -0.149 0.000 2.211 105 K HA -0.162 4.158 4.320 0.000 0.000 0.204 105 K C 2.002 178.428 176.600 -0.290 0.000 1.047 105 K CA 0.855 57.039 56.287 -0.172 0.000 0.935 105 K CB -0.178 32.261 32.500 -0.102 0.000 0.728 105 K HN 0.103 nan 8.250 nan 0.000 0.452 106 L N 1.428 122.425 121.223 -0.376 0.000 1.925 106 L HA -0.140 4.200 4.340 0.000 0.000 0.215 106 L C 1.742 178.380 176.870 -0.386 0.000 1.082 106 L CA 1.663 56.253 54.840 -0.417 0.000 0.764 106 L CB -0.559 41.276 42.059 -0.373 0.000 0.887 106 L HN 0.145 nan 8.230 nan 0.000 0.432 107 L N -2.460 118.537 121.223 -0.378 0.000 2.675 107 L HA 0.156 4.496 4.340 0.000 0.000 0.239 107 L C 1.099 177.798 176.870 -0.285 0.000 1.151 107 L CA 0.765 55.381 54.840 -0.373 0.000 0.905 107 L CB -0.872 40.925 42.059 -0.437 0.000 1.057 107 L HN 0.375 nan 8.230 nan 0.000 0.435 108 N N -1.609 116.939 118.700 -0.254 0.000 2.113 108 N HA 0.191 4.931 4.740 0.000 0.000 0.223 108 N C 0.740 176.141 175.510 -0.183 0.000 1.310 108 N CA 0.009 52.946 53.050 -0.188 0.000 0.896 108 N CB 1.309 39.714 38.487 -0.137 0.000 1.097 108 N HN 0.128 nan 8.380 nan 0.000 0.507 109 V N -0.551 119.225 119.914 -0.230 0.000 3.359 109 V HA 0.248 4.368 4.120 0.000 0.000 0.204 109 V C 1.629 177.548 176.094 -0.293 0.000 1.410 109 V CA 0.672 62.845 62.300 -0.212 0.000 1.303 109 V CB -0.093 31.638 31.823 -0.154 0.000 1.198 109 V HN 0.124 nan 8.190 nan 0.000 0.531 110 A N 0.619 123.191 122.820 -0.413 0.000 1.825 110 A HA -0.057 4.263 4.320 0.000 0.000 0.214 110 A C 2.079 179.374 177.584 -0.482 0.000 1.206 110 A CA 1.926 53.629 52.037 -0.557 0.000 0.609 110 A CB -0.736 17.739 19.000 -0.876 0.000 0.851 110 A HN 0.400 nan 8.150 nan 0.000 0.445 111 L N -0.197 120.699 121.223 -0.544 0.000 2.021 111 L HA -0.188 4.152 4.340 0.000 0.000 0.215 111 L C -0.372 175.981 176.870 -0.862 0.000 1.074 111 L CA 1.933 56.280 54.840 -0.822 0.000 0.760 111 L CB -1.759 39.753 42.059 -0.911 0.000 0.889 111 L HN 0.263 nan 8.230 nan 0.000 0.433 112 P HA -0.204 nan 4.420 nan 0.000 0.212 112 P C 0.703 177.870 177.300 -0.222 0.000 1.178 112 P CA 1.530 64.424 63.100 -0.343 0.000 0.915 112 P CB -0.191 31.369 31.700 -0.232 0.000 0.788 113 R N -0.531 119.855 120.500 -0.190 0.000 2.541 113 R HA 0.195 4.535 4.340 0.000 0.000 0.245 113 R C 0.329 176.576 176.300 -0.088 0.000 1.154 113 R CA -0.000 56.033 56.100 -0.111 0.000 1.179 113 R CB -1.209 29.033 30.300 -0.096 0.000 1.189 113 R HN 0.190 nan 8.270 nan 0.000 0.526 114 I N 2.765 123.277 120.570 -0.097 0.000 2.696 114 I HA 0.019 4.189 4.170 0.000 0.000 0.284 114 I C 0.252 176.414 176.117 0.075 0.000 1.129 114 I CA -0.844 60.455 61.300 -0.001 0.000 1.410 114 I CB 0.696 38.741 38.000 0.076 0.000 1.399 114 I HN 0.192 nan 8.210 nan 0.000 0.579 115 R N 5.125 125.665 120.500 0.066 0.000 2.633 115 R HA -0.011 4.329 4.340 0.000 0.000 0.357 115 R C -0.291 176.056 176.300 0.078 0.000 0.923 115 R CA 0.079 56.215 56.100 0.060 0.000 1.046 115 R CB -1.081 29.248 30.300 0.049 0.000 0.924 115 R HN 0.449 nan 8.270 nan 0.000 0.413 116 D N 1.336 121.780 120.400 0.072 0.000 2.697 116 D HA -0.253 4.387 4.640 0.000 0.000 0.235 116 D C -0.628 175.725 176.300 0.089 0.000 1.167 116 D CA 0.665 54.705 54.000 0.066 0.000 0.656 116 D CB -0.810 40.009 40.800 0.032 0.000 1.025 116 D HN 0.503 nan 8.370 nan 0.000 0.419 117 F N 0.473 120.413 119.950 -0.016 0.000 2.607 117 F HA 0.000 4.527 4.527 0.000 0.000 0.374 117 F C 1.708 177.505 175.800 -0.005 0.000 1.104 117 F CA 0.671 58.661 58.000 -0.017 0.000 1.296 117 F CB 0.498 39.477 39.000 -0.035 0.000 1.085 117 F HN -0.034 nan 8.300 nan 0.000 0.584 118 R N 2.772 122.821 120.500 -0.751 0.000 2.412 118 R HA 0.473 4.813 4.340 0.000 0.000 0.212 118 R C 0.475 176.388 176.300 -0.645 0.000 0.878 118 R CA 0.052 55.867 56.100 -0.475 0.000 1.022 118 R CB 0.720 30.858 30.300 -0.269 0.000 1.265 118 R HN 0.880 nan 8.270 nan 0.000 0.620 119 G N 0.569 108.574 108.800 -1.324 0.000 2.350 119 G HA2 0.118 4.078 3.960 0.000 0.000 0.282 119 G HA3 0.118 4.078 3.960 0.000 0.000 0.282 119 G C -1.923 172.732 174.900 -0.408 0.000 1.314 119 G CA -1.081 43.594 45.100 -0.708 0.000 0.915 119 G HN -0.041 nan 8.290 nan 0.000 0.499 120 L N 1.337 122.539 121.223 -0.035 0.000 2.305 120 L HA 0.418 4.758 4.340 0.000 0.000 0.284 120 L C 0.680 177.728 176.870 0.298 0.000 1.013 120 L CA -0.760 54.140 54.840 0.100 0.000 0.819 120 L CB 1.765 43.796 42.059 -0.047 0.000 1.227 120 L HN 0.687 nan 8.230 nan 0.000 0.417 121 N N 5.804 124.652 118.700 0.247 0.000 2.374 121 N HA 0.004 4.744 4.740 0.000 0.000 0.269 121 N C -1.591 174.176 175.510 0.429 0.000 1.310 121 N CA -0.983 52.221 53.050 0.257 0.000 0.877 121 N CB 1.057 39.630 38.487 0.143 0.000 1.096 121 N HN 0.412 nan 8.380 nan 0.000 0.484 122 P HA -0.014 nan 4.420 nan 0.000 0.239 122 P C -0.208 177.404 177.300 0.520 0.000 1.184 122 P CA 0.729 64.132 63.100 0.505 0.000 0.760 122 P CB 0.239 32.072 31.700 0.222 0.000 0.884 123 N N -0.858 118.045 118.700 0.337 0.000 2.373 123 N HA 0.008 4.748 4.740 0.000 0.000 0.181 123 N C 1.194 176.822 175.510 0.197 0.000 1.082 123 N CA 0.428 53.629 53.050 0.252 0.000 0.885 123 N CB -0.501 38.063 38.487 0.128 0.000 0.977 123 N HN -0.048 nan 8.380 nan 0.000 0.462 124 S N 0.341 116.082 115.700 0.069 0.000 2.723 124 S HA 0.075 4.545 4.470 0.000 0.000 0.231 124 S C -0.057 174.253 174.600 -0.483 0.000 0.967 124 S CA 0.157 58.168 58.200 -0.315 0.000 0.958 124 S CB -0.604 62.200 63.200 -0.660 0.000 0.778 124 S HN 0.176 nan 8.310 nan 0.000 0.537 125 F N 2.678 122.583 119.950 -0.075 0.000 2.412 125 F HA 0.156 4.683 4.527 0.000 0.000 0.348 125 F C 1.399 177.175 175.800 -0.040 0.000 1.102 125 F CA -1.399 56.596 58.000 -0.008 0.000 1.196 125 F CB 0.523 39.566 39.000 0.072 0.000 1.144 125 F HN 0.109 nan 8.300 nan 0.000 0.541 126 D N 0.757 121.227 120.400 0.116 0.000 2.390 126 D HA 0.032 4.672 4.640 0.000 0.000 0.235 126 D C 1.708 178.055 176.300 0.078 0.000 1.040 126 D CA 0.895 54.929 54.000 0.058 0.000 0.923 126 D CB -0.242 40.576 40.800 0.030 0.000 0.886 126 D HN 0.808 nan 8.370 nan 0.000 0.532 127 G N 0.212 109.086 108.800 0.124 0.000 2.417 127 G HA2 -0.367 3.593 3.960 0.000 0.000 0.233 127 G HA3 -0.367 3.593 3.960 0.000 0.000 0.233 127 G C 0.664 175.597 174.900 0.055 0.000 1.103 127 G CA 0.300 45.442 45.100 0.071 0.000 0.647 127 G HN 0.604 nan 8.290 nan 0.000 0.512 128 R N 0.704 121.246 120.500 0.069 0.000 2.523 128 R HA 0.520 4.860 4.340 0.000 0.000 0.223 128 R C 1.357 177.711 176.300 0.090 0.000 1.280 128 R CA 0.092 56.224 56.100 0.054 0.000 1.047 128 R CB -0.038 30.287 30.300 0.042 0.000 1.650 128 R HN 0.368 nan 8.270 nan 0.000 0.545 129 G N 1.404 110.247 108.800 0.072 0.000 3.401 129 G HA2 0.150 4.110 3.960 0.000 0.000 0.251 129 G HA3 0.150 4.110 3.960 0.000 0.000 0.251 129 G C -0.731 174.242 174.900 0.123 0.000 0.960 129 G CA -0.163 44.993 45.100 0.093 0.000 1.900 129 G HN 0.434 nan 8.290 nan 0.000 0.645 130 N N -0.603 118.207 118.700 0.183 0.000 2.934 130 N HA 0.436 5.176 4.740 0.000 0.000 0.253 130 N C -2.018 173.601 175.510 0.182 0.000 1.466 130 N CA -0.551 52.587 53.050 0.146 0.000 0.858 130 N CB 2.022 40.551 38.487 0.071 0.000 1.459 130 N HN 0.187 nan 8.380 nan 0.000 0.532 131 Y N -0.021 120.222 120.300 -0.094 0.000 2.544 131 Y HA 0.426 4.976 4.550 0.000 0.000 0.342 131 Y C -1.611 174.192 175.900 -0.161 0.000 1.062 131 Y CA -0.590 57.354 58.100 -0.260 0.000 1.023 131 Y CB 1.645 39.845 38.460 -0.434 0.000 1.308 131 Y HN 0.425 nan 8.280 nan 0.000 0.457 132 N N 6.276 124.562 118.700 -0.689 0.000 2.397 132 N HA 0.575 5.315 4.740 0.000 0.000 0.291 132 N C -1.898 173.337 175.510 -0.457 0.000 1.065 132 N CA -0.624 52.207 53.050 -0.366 0.000 0.884 132 N CB 2.744 41.090 38.487 -0.235 0.000 1.551 132 N HN 0.686 nan 8.380 nan 0.000 0.487 133 L N -1.756 119.399 121.223 -0.113 0.000 2.371 133 L HA 0.951 5.291 4.340 0.000 0.000 0.262 133 L C 0.015 176.909 176.870 0.040 0.000 1.006 133 L CA -0.964 53.876 54.840 -0.000 0.000 0.818 133 L CB 2.064 44.264 42.059 0.234 0.000 1.354 133 L HN 0.430 nan 8.230 nan 0.000 0.415 134 G N 1.736 110.562 108.800 0.042 0.000 2.417 134 G HA2 0.755 4.715 3.960 0.000 0.000 0.334 134 G HA3 0.755 4.715 3.960 0.000 0.000 0.334 134 G C -1.339 173.609 174.900 0.080 0.000 1.150 134 G CA -0.681 44.448 45.100 0.049 0.000 0.923 134 G HN 0.457 nan 8.290 nan 0.000 0.485 135 L N 0.830 122.103 121.223 0.084 0.000 2.482 135 L HA 0.528 4.868 4.340 0.000 0.000 0.263 135 L C 0.821 177.740 176.870 0.082 0.000 0.957 135 L CA -0.831 54.065 54.840 0.093 0.000 0.836 135 L CB 2.113 44.248 42.059 0.127 0.000 1.324 135 L HN 0.433 nan 8.230 nan 0.000 0.406 136 R N 0.899 121.440 120.500 0.069 0.000 2.013 136 R HA 0.214 4.554 4.340 0.000 0.000 0.201 136 R C -0.329 176.014 176.300 0.072 0.000 1.312 136 R CA 0.136 56.272 56.100 0.060 0.000 1.076 136 R CB -0.090 30.239 30.300 0.048 0.000 0.817 136 R HN 0.634 nan 8.270 nan 0.000 0.494 137 E N 2.911 123.150 120.200 0.065 0.000 2.493 137 E HA -0.104 4.246 4.350 0.000 0.000 0.255 137 E C 1.197 177.862 176.600 0.109 0.000 0.999 137 E CA 0.054 56.498 56.400 0.073 0.000 0.934 137 E CB 0.441 30.177 29.700 0.061 0.000 0.940 137 E HN 0.290 nan 8.360 nan 0.000 0.473 138 Q N 3.898 123.785 119.800 0.145 0.000 2.424 138 Q HA -0.087 4.253 4.340 0.000 0.000 0.204 138 Q C 1.399 177.581 176.000 0.303 0.000 0.933 138 Q CA 0.659 56.621 55.803 0.266 0.000 0.929 138 Q CB -0.041 28.810 28.738 0.189 0.000 1.037 138 Q HN 0.589 nan 8.270 nan 0.000 0.511 139 L N -0.307 121.017 121.223 0.169 0.000 2.551 139 L HA 0.087 4.427 4.340 0.000 0.000 0.228 139 L C 2.235 179.177 176.870 0.121 0.000 1.153 139 L CA 0.895 55.825 54.840 0.150 0.000 0.851 139 L CB -1.425 40.703 42.059 0.115 0.000 0.959 139 L HN 0.234 nan 8.230 nan 0.000 0.451 140 I N -3.773 116.827 120.570 0.050 0.000 2.700 140 I HA -0.057 4.113 4.170 0.000 0.000 0.261 140 I C 0.606 176.608 176.117 -0.192 0.000 1.219 140 I CA 0.346 61.583 61.300 -0.106 0.000 1.463 140 I CB -0.673 37.194 38.000 -0.221 0.000 1.092 140 I HN -0.013 nan 8.210 nan 0.000 0.452 141 F N 2.832 122.774 119.950 -0.014 0.000 2.418 141 F HA 0.263 4.790 4.527 0.000 0.000 0.341 141 F C -0.788 175.002 175.800 -0.017 0.000 1.120 141 F CA -2.063 55.921 58.000 -0.028 0.000 1.232 141 F CB -0.211 38.791 39.000 0.004 0.000 1.175 141 F HN -0.200 nan 8.300 nan 0.000 0.569 142 P HA -0.236 nan 4.420 nan 0.000 0.208 142 P C 1.129 178.479 177.300 0.084 0.000 1.189 142 P CA 2.009 65.154 63.100 0.076 0.000 0.931 142 P CB -0.079 31.654 31.700 0.055 0.000 0.783 143 E N -0.082 120.170 120.200 0.087 0.000 2.333 143 E HA -0.132 4.218 4.350 0.000 0.000 0.200 143 E C 0.838 177.478 176.600 0.067 0.000 1.010 143 E CA 0.647 57.085 56.400 0.063 0.000 0.841 143 E CB -0.970 28.760 29.700 0.051 0.000 0.757 143 E HN 0.238 nan 8.360 nan 0.000 0.508 144 I N 4.028 124.655 120.570 0.095 0.000 2.581 144 I HA -0.012 4.158 4.170 0.000 0.000 0.285 144 I C 0.774 176.943 176.117 0.086 0.000 1.129 144 I CA 0.239 61.592 61.300 0.089 0.000 1.397 144 I CB -0.221 37.856 38.000 0.128 0.000 1.399 144 I HN -0.042 nan 8.210 nan 0.000 0.537 145 T N 3.376 117.971 114.554 0.069 0.000 2.909 145 T HA 0.182 4.532 4.350 0.000 0.000 0.289 145 T C 0.911 175.674 174.700 0.105 0.000 1.005 145 T CA -0.454 61.698 62.100 0.086 0.000 1.084 145 T CB 1.476 70.382 68.868 0.063 0.000 0.975 145 T HN 0.524 nan 8.240 nan 0.000 0.509 146 Y N 2.158 122.469 120.300 0.019 0.000 2.184 146 Y HA -0.023 4.527 4.550 0.000 0.000 0.290 146 Y C 1.499 177.408 175.900 0.016 0.000 1.129 146 Y CA 1.663 59.774 58.100 0.018 0.000 1.144 146 Y CB -0.242 38.225 38.460 0.013 0.000 0.995 146 Y HN 0.795 nan 8.280 nan 0.000 0.513 147 D N -0.498 119.970 120.400 0.112 0.000 2.982 147 D HA 0.085 4.725 4.640 0.000 0.000 0.238 147 D C 0.619 176.905 176.300 -0.023 0.000 1.168 147 D CA 0.298 54.312 54.000 0.024 0.000 0.947 147 D CB 0.325 41.183 40.800 0.096 0.000 1.147 147 D HN 0.453 nan 8.370 nan 0.000 0.450 148 M N -0.394 119.162 119.600 -0.074 0.000 1.681 148 M HA 0.070 4.550 4.480 0.000 0.000 0.257 148 M C -0.718 175.541 176.300 -0.068 0.000 0.989 148 M CA 0.153 55.425 55.300 -0.047 0.000 0.992 148 M CB 0.957 33.548 32.600 -0.014 0.000 1.904 148 M HN -0.026 nan 8.290 nan 0.000 0.692 149 V N 2.014 121.867 119.914 -0.102 0.000 2.400 149 V HA 0.169 4.289 4.120 0.000 0.000 0.263 149 V C 0.804 176.833 176.094 -0.109 0.000 1.026 149 V CA 0.299 62.543 62.300 -0.093 0.000 1.077 149 V CB -0.937 30.831 31.823 -0.092 0.000 1.054 149 V HN 0.594 nan 8.190 nan 0.000 0.477 150 D N 3.837 124.196 120.400 -0.069 0.000 2.309 150 D HA 0.076 4.716 4.640 0.000 0.000 0.212 150 D C 0.640 176.909 176.300 -0.052 0.000 0.968 150 D CA 1.350 55.315 54.000 -0.058 0.000 0.882 150 D CB 0.397 41.175 40.800 -0.036 0.000 0.918 150 D HN 0.955 nan 8.370 nan 0.000 0.503 151 A N -0.075 122.717 122.820 -0.047 0.000 2.577 151 A HA 0.460 4.780 4.320 0.000 0.000 0.297 151 A C -0.558 177.013 177.584 -0.021 0.000 1.060 151 A CA -0.793 51.225 52.037 -0.031 0.000 0.697 151 A CB 0.752 19.742 19.000 -0.016 0.000 1.281 151 A HN 0.089 nan 8.150 nan 0.000 0.402 152 L N 2.914 124.131 121.223 -0.010 0.000 2.803 152 L HA 0.141 4.481 4.340 0.000 0.000 0.241 152 L C 1.245 178.127 176.870 0.021 0.000 1.404 152 L CA -0.210 54.637 54.840 0.010 0.000 1.211 152 L CB -0.959 41.112 42.059 0.020 0.000 1.585 152 L HN 0.729 nan 8.230 nan 0.000 0.430 153 R N 0.077 120.587 120.500 0.017 0.000 2.473 153 R HA 0.174 4.514 4.340 0.000 0.000 0.315 153 R C 0.455 176.776 176.300 0.035 0.000 0.972 153 R CA 0.027 56.138 56.100 0.018 0.000 1.047 153 R CB -0.062 30.244 30.300 0.009 0.000 0.932 153 R HN 0.260 nan 8.270 nan 0.000 0.411 154 G N 3.269 112.087 108.800 0.031 0.000 2.653 154 G HA2 0.467 4.427 3.960 0.000 0.000 0.265 154 G HA3 0.467 4.427 3.960 0.000 0.000 0.265 154 G C -0.268 174.659 174.900 0.045 0.000 1.237 154 G CA -0.522 44.605 45.100 0.044 0.000 0.946 154 G HN 0.767 nan 8.290 nan 0.000 0.522 155 M N -1.134 118.502 119.600 0.060 0.000 2.724 155 M HA 0.448 4.928 4.480 0.000 0.000 0.280 155 M C -2.373 173.971 176.300 0.073 0.000 1.090 155 M CA -1.194 54.140 55.300 0.055 0.000 0.838 155 M CB 1.629 34.265 32.600 0.061 0.000 1.729 155 M HN 0.513 nan 8.290 nan 0.000 0.530 156 D N 1.724 122.155 120.400 0.052 0.000 2.575 156 D HA 0.842 5.482 4.640 0.000 0.000 0.236 156 D C -0.632 175.702 176.300 0.056 0.000 1.075 156 D CA -0.559 53.476 54.000 0.058 0.000 0.860 156 D CB 1.604 42.418 40.800 0.023 0.000 1.475 156 D HN 1.044 nan 8.370 nan 0.000 0.474 157 I N -2.615 118.007 120.570 0.086 0.000 3.067 157 I HA 0.966 5.136 4.170 0.000 0.000 0.312 157 I C -0.794 175.363 176.117 0.068 0.000 1.073 157 I CA -1.347 60.003 61.300 0.084 0.000 1.016 157 I CB 1.992 40.093 38.000 0.169 0.000 1.227 157 I HN 0.596 nan 8.210 nan 0.000 0.456 158 A N 2.146 124.996 122.820 0.049 0.000 2.504 158 A HA 0.926 5.246 4.320 0.000 0.000 0.285 158 A C -1.155 176.461 177.584 0.053 0.000 1.261 158 A CA -0.655 51.406 52.037 0.039 0.000 0.741 158 A CB 1.927 20.924 19.000 -0.006 0.000 1.327 158 A HN 1.308 nan 8.150 nan 0.000 0.441 159 V N -0.040 119.898 119.914 0.041 0.000 2.871 159 V HA 0.497 4.617 4.120 0.000 0.000 0.283 159 V C -1.605 174.497 176.094 0.013 0.000 1.422 159 V CA -0.410 61.904 62.300 0.024 0.000 0.943 159 V CB 1.422 33.273 31.823 0.047 0.000 1.125 159 V HN 1.050 nan 8.190 nan 0.000 0.440 160 V N 5.578 125.485 119.914 -0.011 0.000 2.716 160 V HA 0.885 5.005 4.120 0.000 0.000 0.304 160 V C 0.367 176.456 176.094 -0.009 0.000 1.053 160 V CA -0.090 62.207 62.300 -0.005 0.000 0.984 160 V CB 2.089 33.903 31.823 -0.015 0.000 1.021 160 V HN 1.049 nan 8.190 nan 0.000 0.467 161 T N 0.125 114.686 114.554 0.011 0.000 2.853 161 T HA 0.226 4.576 4.350 0.000 0.000 0.311 161 T C 0.790 175.505 174.700 0.025 0.000 1.307 161 T CA 0.107 62.216 62.100 0.015 0.000 1.019 161 T CB 1.656 70.546 68.868 0.037 0.000 1.264 161 T HN 0.882 nan 8.240 nan 0.000 0.497 162 T N -0.748 113.822 114.554 0.027 0.000 3.098 162 T HA 0.221 4.571 4.350 0.000 0.000 0.266 162 T C 1.052 175.772 174.700 0.033 0.000 1.145 162 T CA 0.373 62.491 62.100 0.030 0.000 1.092 162 T CB -0.418 68.471 68.868 0.035 0.000 0.908 162 T HN 0.876 nan 8.240 nan 0.000 0.526 163 A N 1.110 123.954 122.820 0.039 0.000 2.507 163 A HA 0.249 4.569 4.320 0.000 0.000 0.235 163 A C 0.960 178.560 177.584 0.027 0.000 1.070 163 A CA -0.040 52.018 52.037 0.035 0.000 0.768 163 A CB 0.132 19.155 19.000 0.039 0.000 1.011 163 A HN 0.617 nan 8.150 nan 0.000 0.502 164 E N -0.723 119.483 120.200 0.009 0.000 2.572 164 E HA 0.088 4.438 4.350 0.000 0.000 0.220 164 E C -0.275 176.314 176.600 -0.019 0.000 0.945 164 E CA 0.662 57.065 56.400 0.004 0.000 1.070 164 E CB 0.754 30.460 29.700 0.010 0.000 1.090 164 E HN 0.827 nan 8.360 nan 0.000 0.506 165 T N -0.874 113.648 114.554 -0.053 0.000 2.886 165 T HA 0.101 4.451 4.350 0.000 0.000 0.292 165 T C 0.512 175.144 174.700 -0.114 0.000 1.012 165 T CA -0.903 61.145 62.100 -0.086 0.000 0.982 165 T CB 1.736 70.526 68.868 -0.131 0.000 1.018 165 T HN -0.055 nan 8.240 nan 0.000 0.451 166 D N 1.872 122.189 120.400 -0.138 0.000 2.310 166 D HA -0.156 4.484 4.640 0.000 0.000 0.212 166 D C 0.914 176.986 176.300 -0.380 0.000 0.965 166 D CA 0.820 54.650 54.000 -0.284 0.000 0.879 166 D CB 0.149 40.703 40.800 -0.411 0.000 0.921 166 D HN 0.699 nan 8.370 nan 0.000 0.510 167 E N 1.339 121.397 120.200 -0.237 0.000 2.072 167 E HA -0.134 4.216 4.350 0.000 0.000 0.191 167 E C 2.023 178.545 176.600 -0.131 0.000 0.985 167 E CA 1.056 57.365 56.400 -0.152 0.000 0.801 167 E CB -0.201 29.502 29.700 0.005 0.000 0.750 167 E HN 0.473 nan 8.360 nan 0.000 0.452 168 E N 0.445 120.507 120.200 -0.230 0.000 2.153 168 E HA -0.144 4.206 4.350 0.000 0.000 0.194 168 E C 2.002 178.571 176.600 -0.051 0.000 0.988 168 E CA 0.875 57.157 56.400 -0.197 0.000 0.811 168 E CB -0.130 29.422 29.700 -0.247 0.000 0.746 168 E HN 0.288 nan 8.360 nan 0.000 0.466 169 A N 1.404 124.188 122.820 -0.059 0.000 1.873 169 A HA -0.166 4.154 4.320 0.000 0.000 0.215 169 A C 2.125 179.736 177.584 0.045 0.000 1.186 169 A CA 1.471 53.543 52.037 0.058 0.000 0.616 169 A CB -0.310 18.804 19.000 0.190 0.000 0.823 169 A HN 0.010 nan 8.150 nan 0.000 0.442 170 R N 0.173 120.563 120.500 -0.182 0.000 2.073 170 R HA -0.031 4.309 4.340 0.000 0.000 0.234 170 R C 2.196 178.454 176.300 -0.070 0.000 1.134 170 R CA 1.967 57.912 56.100 -0.259 0.000 0.952 170 R CB -0.858 29.187 30.300 -0.425 0.000 0.850 170 R HN 0.399 nan 8.270 nan 0.000 0.433 171 A N 0.607 123.426 122.820 -0.002 0.000 1.858 171 A HA -0.143 4.177 4.320 0.000 0.000 0.216 171 A C 2.076 179.739 177.584 0.133 0.000 1.190 171 A CA 1.590 53.678 52.037 0.086 0.000 0.617 171 A CB -0.945 18.142 19.000 0.145 0.000 0.827 171 A HN 0.373 nan 8.150 nan 0.000 0.443 172 L N -0.049 121.254 121.223 0.133 0.000 1.990 172 L HA -0.176 4.164 4.340 0.000 0.000 0.213 172 L C 2.361 179.377 176.870 0.244 0.000 1.072 172 L CA 1.989 56.940 54.840 0.184 0.000 0.755 172 L CB -0.606 41.558 42.059 0.175 0.000 0.889 172 L HN 0.426 nan 8.230 nan 0.000 0.432 173 L N -0.770 120.586 121.223 0.222 0.000 2.046 173 L HA -0.213 4.127 4.340 0.000 0.000 0.208 173 L C 2.588 179.794 176.870 0.560 0.000 1.077 173 L CA 1.611 56.627 54.840 0.292 0.000 0.747 173 L CB -0.718 41.377 42.059 0.061 0.000 0.896 173 L HN 0.386 nan 8.230 nan 0.000 0.432 174 E N 0.203 120.685 120.200 0.469 0.000 2.118 174 E HA -0.220 4.130 4.350 0.000 0.000 0.195 174 E C 2.311 179.094 176.600 0.304 0.000 0.992 174 E CA 1.098 57.755 56.400 0.429 0.000 0.804 174 E CB -0.146 29.731 29.700 0.295 0.000 0.741 174 E HN 0.496 nan 8.360 nan 0.000 0.458 175 L N 0.530 121.907 121.223 0.255 0.000 2.201 175 L HA -0.135 4.205 4.340 0.000 0.000 0.212 175 L C 2.232 179.241 176.870 0.231 0.000 1.105 175 L CA 0.580 55.541 54.840 0.200 0.000 0.775 175 L CB -0.230 41.927 42.059 0.163 0.000 0.913 175 L HN 0.142 nan 8.230 nan 0.000 0.440 176 L N -0.229 121.196 121.223 0.335 0.000 2.551 176 L HA 0.046 4.386 4.340 0.000 0.000 0.228 176 L C 1.394 178.380 176.870 0.192 0.000 1.153 176 L CA 0.705 55.760 54.840 0.360 0.000 0.851 176 L CB -0.459 41.945 42.059 0.575 0.000 0.959 176 L HN 0.516 nan 8.230 nan 0.000 0.451 177 G N -0.824 108.080 108.800 0.173 0.000 2.138 177 G HA2 -0.257 3.703 3.960 0.000 0.000 0.193 177 G HA3 -0.257 3.703 3.960 0.000 0.000 0.193 177 G C -0.016 174.826 174.900 -0.097 0.000 0.998 177 G CA -0.725 44.383 45.100 0.014 0.000 0.668 177 G HN 0.126 nan 8.290 nan 0.000 0.516 178 F N 2.248 122.205 119.950 0.011 0.000 2.471 178 F HA 0.394 4.921 4.527 0.000 0.000 0.365 178 F C -1.212 174.494 175.800 -0.157 0.000 1.095 178 F CA -1.874 56.020 58.000 -0.175 0.000 1.174 178 F CB 1.114 39.901 39.000 -0.355 0.000 1.105 178 F HN -0.085 nan 8.300 nan 0.000 0.535 179 P HA 0.068 nan 4.420 nan 0.000 0.252 179 P C -0.688 176.657 177.300 0.075 0.000 1.727 179 P CA 0.005 63.164 63.100 0.099 0.000 1.134 179 P CB -0.398 31.404 31.700 0.171 0.000 1.876 180 F N 1.752 121.808 119.950 0.176 0.000 2.456 180 F HA 0.197 4.724 4.527 0.000 0.000 0.358 180 F C 1.842 177.692 175.800 0.083 0.000 1.095 180 F CA -0.385 57.697 58.000 0.137 0.000 1.216 180 F CB 0.744 39.828 39.000 0.139 0.000 1.125 180 F HN 0.108 nan 8.300 nan 0.000 0.549 181 R N 5.269 125.894 120.500 0.208 0.000 2.488 181 R HA 0.041 4.381 4.340 0.000 0.000 0.306 181 R C -0.129 176.247 176.300 0.127 0.000 1.271 181 R CA -0.025 56.127 56.100 0.087 0.000 1.022 181 R CB -0.163 30.138 30.300 0.000 0.000 1.054 181 R HN 0.676 nan 8.270 nan 0.000 0.500 182 K N 0.000 120.470 120.400 0.117 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.344 56.287 0.095 0.000 0.838 182 K CB 0.000 32.553 32.500 0.089 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543