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 3ome_1_C DATA FIRST_RESID -2 DATA SEQUENCE GSMVYIDYGV ADSIATITLN RPEAANAQNP ELLDELDAAW TRAAEDNEVK DATA SEQUENCE VIILRANGKH FSAGHDLRXX XXXPEKISLE FIIQHEARRY LDYTLRWRNV DATA SEQUENCE PKPSIAAVQG RCISGGLLLC WPCDLILASD DALFSDPVAL MGIGGVEYHG DATA SEQUENCE HTWELGPRKA KEILFTGRAL TAEEAERTGM VNRVVARDEL DAQTRELAEQ DATA SEQUENCE IATMPPFALR QAKRAVNQTL DVQGFYAAIQ SVFDIHQTGH GNALSVSGWP DATA SEQUENCE VL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.931 174.900 0.052 0.000 0.946 -2 G CA 0.000 45.140 45.100 0.067 0.000 0.502 -1 S N 1.023 116.758 115.700 0.060 0.000 2.600 -1 S HA 0.755 5.225 4.470 0.000 0.000 0.265 -1 S C 0.201 174.802 174.600 0.001 0.000 1.325 -1 S CA 0.300 58.526 58.200 0.044 0.000 1.002 -1 S CB 1.193 64.412 63.200 0.032 0.000 0.921 -1 S HN 0.365 nan 8.310 nan 0.000 0.554 0 M N 0.185 119.784 119.600 -0.001 0.000 2.752 0 M HA 0.356 4.836 4.480 0.000 0.000 0.285 0 M C 1.128 177.401 176.300 -0.046 0.000 1.140 0 M CA -0.708 54.581 55.300 -0.019 0.000 0.767 0 M CB 0.591 33.190 32.600 -0.002 0.000 1.736 0 M HN 0.336 nan 8.290 nan 0.000 0.452 1 V N -0.461 119.397 119.914 -0.094 0.000 2.261 1 V HA -0.238 3.882 4.120 0.000 0.000 0.246 1 V C 1.244 177.164 176.094 -0.290 0.000 1.047 1 V CA 2.082 64.223 62.300 -0.265 0.000 1.015 1 V CB -0.555 30.989 31.823 -0.465 0.000 0.642 1 V HN 0.688 nan 8.190 nan 0.000 0.446 2 Y N -1.538 118.771 120.300 0.015 0.000 2.467 2 Y HA 0.439 4.989 4.550 0.000 0.000 0.250 2 Y C 0.513 176.414 175.900 0.001 0.000 1.155 2 Y CA -0.572 57.535 58.100 0.012 0.000 1.249 2 Y CB 0.658 39.132 38.460 0.023 0.000 1.146 2 Y HN 0.058 nan 8.280 nan 0.000 0.524 3 I N 0.575 121.218 120.570 0.122 0.000 2.447 3 I HA 0.206 4.376 4.170 0.000 0.000 0.287 3 I C -0.843 175.303 176.117 0.049 0.000 1.023 3 I CA -0.908 60.434 61.300 0.069 0.000 1.083 3 I CB 1.616 39.651 38.000 0.058 0.000 1.245 3 I HN -0.081 nan 8.210 nan 0.000 0.434 4 D N 5.209 125.629 120.400 0.034 0.000 2.210 4 D HA 0.369 5.010 4.640 0.000 0.000 0.249 4 D C -1.477 174.863 176.300 0.066 0.000 1.062 4 D CA 0.168 54.190 54.000 0.037 0.000 0.891 4 D CB 1.329 42.132 40.800 0.004 0.000 1.186 4 D HN 0.391 nan 8.370 nan 0.000 0.432 5 Y N 1.214 121.475 120.300 -0.065 0.000 2.396 5 Y HA 0.563 5.113 4.550 0.000 0.000 0.332 5 Y C -0.591 175.270 175.900 -0.066 0.000 1.034 5 Y CA -0.458 57.593 58.100 -0.081 0.000 1.057 5 Y CB 1.878 40.290 38.460 -0.079 0.000 1.220 5 Y HN 0.415 nan 8.280 nan 0.000 0.440 6 G N 3.443 111.918 108.800 -0.541 0.000 2.706 6 G HA2 0.578 4.538 3.960 0.000 0.000 0.297 6 G HA3 0.578 4.538 3.960 0.000 0.000 0.297 6 G C -2.349 172.260 174.900 -0.485 0.000 1.403 6 G CA -0.779 44.109 45.100 -0.353 0.000 0.954 6 G HN 0.570 nan 8.290 nan 0.000 0.500 7 V N 0.242 119.991 119.914 -0.274 0.000 2.555 7 V HA 0.903 5.023 4.120 0.000 0.000 0.302 7 V C 0.196 176.222 176.094 -0.113 0.000 1.038 7 V CA -0.311 61.869 62.300 -0.199 0.000 0.887 7 V CB 1.360 33.122 31.823 -0.103 0.000 0.991 7 V HN 1.537 nan 8.190 nan 0.000 0.434 8 A N 2.637 125.397 122.820 -0.101 0.000 2.532 8 A HA 0.632 4.952 4.320 0.000 0.000 0.296 8 A C -0.509 177.041 177.584 -0.056 0.000 1.058 8 A CA -0.520 51.477 52.037 -0.067 0.000 0.729 8 A CB 1.020 19.981 19.000 -0.066 0.000 1.285 8 A HN 0.880 nan 8.150 nan 0.000 0.396 9 D N 2.119 122.495 120.400 -0.039 0.000 2.686 9 D HA -0.185 4.455 4.640 0.000 0.000 0.235 9 D C 0.695 176.976 176.300 -0.031 0.000 1.160 9 D CA 1.738 55.720 54.000 -0.030 0.000 0.645 9 D CB -1.355 39.427 40.800 -0.029 0.000 1.039 9 D HN 1.313 nan 8.370 nan 0.000 0.423 10 S N -2.442 113.240 115.700 -0.030 0.000 3.084 10 S HA -0.258 4.212 4.470 0.000 0.000 0.277 10 S C 0.587 175.163 174.600 -0.041 0.000 1.295 10 S CA 1.021 59.206 58.200 -0.026 0.000 1.170 10 S CB -1.113 62.080 63.200 -0.013 0.000 1.412 10 S HN 0.629 nan 8.310 nan 0.000 0.669 11 I N 1.443 121.975 120.570 -0.065 0.000 2.354 11 I HA 0.621 4.791 4.170 0.000 0.000 0.292 11 I C 0.304 176.330 176.117 -0.151 0.000 0.989 11 I CA -0.492 60.753 61.300 -0.092 0.000 1.188 11 I CB 1.637 39.585 38.000 -0.087 0.000 1.342 11 I HN 0.255 nan 8.210 nan 0.000 0.457 12 A N 4.581 127.288 122.820 -0.188 0.000 2.260 12 A HA 0.654 4.974 4.320 0.000 0.000 0.308 12 A C -0.149 177.220 177.584 -0.359 0.000 1.254 12 A CA -0.313 51.521 52.037 -0.338 0.000 0.874 12 A CB 0.386 19.216 19.000 -0.283 0.000 1.153 12 A HN 0.665 nan 8.150 nan 0.000 0.527 13 T N 3.687 117.989 114.554 -0.420 0.000 2.758 13 T HA 0.509 4.859 4.350 0.000 0.000 0.285 13 T C -0.206 174.288 174.700 -0.343 0.000 0.981 13 T CA 0.116 62.027 62.100 -0.315 0.000 0.965 13 T CB 0.278 69.014 68.868 -0.219 0.000 0.927 13 T HN 0.457 nan 8.240 nan 0.000 0.448 14 I N 3.097 123.500 120.570 -0.278 0.000 2.339 14 I HA 0.344 4.514 4.170 0.000 0.000 0.290 14 I C 0.162 176.194 176.117 -0.141 0.000 0.994 14 I CA -0.554 60.622 61.300 -0.206 0.000 1.191 14 I CB 1.601 39.407 38.000 -0.324 0.000 1.343 14 I HN 0.472 nan 8.210 nan 0.000 0.458 15 T N 7.094 121.598 114.554 -0.084 0.000 2.809 15 T HA 0.447 4.798 4.350 0.000 0.000 0.284 15 T C -0.008 174.666 174.700 -0.044 0.000 0.992 15 T CA -0.553 61.512 62.100 -0.057 0.000 0.957 15 T CB 0.949 69.790 68.868 -0.044 0.000 0.942 15 T HN 0.289 nan 8.240 nan 0.000 0.439 16 L N 3.887 125.068 121.223 -0.069 0.000 2.534 16 L HA 0.238 4.578 4.340 0.000 0.000 0.271 16 L C 0.803 177.657 176.870 -0.026 0.000 1.178 16 L CA -0.119 54.678 54.840 -0.073 0.000 0.907 16 L CB 0.001 41.951 42.059 -0.182 0.000 1.164 16 L HN 0.565 nan 8.230 nan 0.000 0.482 17 N N 3.569 122.286 118.700 0.029 0.000 2.696 17 N HA 0.158 4.899 4.740 0.000 0.000 0.308 17 N C -0.301 175.274 175.510 0.108 0.000 1.915 17 N CA -0.200 52.879 53.050 0.049 0.000 0.906 17 N CB 0.329 38.841 38.487 0.042 0.000 1.284 17 N HN 0.490 nan 8.380 nan 0.000 0.488 18 R N 1.082 121.633 120.500 0.086 0.000 2.718 18 R HA 0.282 4.622 4.340 0.000 0.000 0.307 18 R C -1.836 174.497 176.300 0.054 0.000 1.244 18 R CA -1.208 54.961 56.100 0.114 0.000 1.348 18 R CB 0.655 31.015 30.300 0.100 0.000 1.304 18 R HN 0.175 nan 8.270 nan 0.000 0.663 19 P HA -0.146 nan 4.420 nan 0.000 0.220 19 P C 0.298 177.622 177.300 0.039 0.000 1.148 19 P CA 1.024 64.141 63.100 0.028 0.000 0.803 19 P CB 0.393 32.102 31.700 0.015 0.000 0.782 20 E N 0.124 120.352 120.200 0.046 0.000 2.338 20 E HA -0.030 4.320 4.350 0.000 0.000 0.197 20 E C 1.553 178.182 176.600 0.048 0.000 1.007 20 E CA 0.864 57.291 56.400 0.046 0.000 0.849 20 E CB -0.311 29.418 29.700 0.048 0.000 0.774 20 E HN 0.282 nan 8.360 nan 0.000 0.506 21 A N 0.152 123.000 122.820 0.046 0.000 2.545 21 A HA 0.535 4.855 4.320 0.000 0.000 0.277 21 A C 1.033 178.632 177.584 0.025 0.000 1.301 21 A CA 0.415 52.472 52.037 0.033 0.000 0.935 21 A CB 0.090 19.104 19.000 0.023 0.000 1.093 21 A HN 0.079 nan 8.150 nan 0.000 0.519 22 A N 0.598 123.447 122.820 0.047 0.000 2.704 22 A HA -0.238 4.082 4.320 0.000 0.000 0.299 22 A C 0.684 178.274 177.584 0.009 0.000 1.507 22 A CA 0.850 52.926 52.037 0.066 0.000 0.776 22 A CB -2.405 16.643 19.000 0.081 0.000 1.027 22 A HN 1.214 nan 8.150 nan 0.000 0.475 23 N N -3.644 115.047 118.700 -0.015 0.000 2.708 23 N HA -0.231 4.509 4.740 0.000 0.000 0.249 23 N C 0.292 175.759 175.510 -0.072 0.000 1.097 23 N CA 1.467 54.478 53.050 -0.064 0.000 0.710 23 N CB -1.945 36.465 38.487 -0.129 0.000 1.032 23 N HN 2.007 nan 8.380 nan 0.000 0.551 24 A N 0.408 123.201 122.820 -0.044 0.000 2.565 24 A HA 0.096 4.416 4.320 0.000 0.000 0.237 24 A C 0.664 178.222 177.584 -0.044 0.000 1.053 24 A CA 0.375 52.395 52.037 -0.029 0.000 0.755 24 A CB 0.233 19.227 19.000 -0.009 0.000 0.980 24 A HN 0.306 nan 8.150 nan 0.000 0.506 25 Q N 2.039 121.852 119.800 0.023 0.000 2.360 25 Q HA 0.284 4.624 4.340 0.000 0.000 0.254 25 Q C -0.282 175.754 176.000 0.060 0.000 0.975 25 Q CA -0.706 55.128 55.803 0.052 0.000 0.912 25 Q CB 0.908 29.763 28.738 0.195 0.000 1.212 25 Q HN 0.858 nan 8.270 nan 0.000 0.452 26 N N 2.040 120.712 118.700 -0.047 0.000 2.478 26 N HA 0.325 5.066 4.740 0.000 0.000 0.275 26 N C -2.312 173.213 175.510 0.026 0.000 1.221 26 N CA -2.279 50.762 53.050 -0.016 0.000 0.979 26 N CB 0.119 38.562 38.487 -0.073 0.000 1.202 26 N HN 0.015 nan 8.380 nan 0.000 0.564 27 P HA -0.090 nan 4.420 nan 0.000 0.216 27 P C 0.625 177.992 177.300 0.111 0.000 1.150 27 P CA 1.486 64.624 63.100 0.063 0.000 0.837 27 P CB 0.234 31.959 31.700 0.041 0.000 0.786 28 E N -0.454 119.811 120.200 0.108 0.000 2.051 28 E HA -0.152 4.198 4.350 0.000 0.000 0.192 28 E C 2.001 178.725 176.600 0.207 0.000 0.991 28 E CA 0.806 57.314 56.400 0.181 0.000 0.799 28 E CB -1.186 28.687 29.700 0.288 0.000 0.748 28 E HN 0.184 nan 8.360 nan 0.000 0.449 29 L N 0.191 121.461 121.223 0.079 0.000 2.046 29 L HA -0.164 4.176 4.340 0.000 0.000 0.208 29 L C 1.997 178.966 176.870 0.165 0.000 1.077 29 L CA 1.224 56.116 54.840 0.087 0.000 0.747 29 L CB -0.076 41.892 42.059 -0.150 0.000 0.896 29 L HN 0.168 nan 8.230 nan 0.000 0.432 30 L N -0.338 121.011 121.223 0.210 0.000 2.093 30 L HA -0.209 4.131 4.340 0.000 0.000 0.208 30 L C 2.169 179.291 176.870 0.421 0.000 1.085 30 L CA 1.039 56.103 54.840 0.374 0.000 0.755 30 L CB -0.722 41.596 42.059 0.432 0.000 0.904 30 L HN 0.309 nan 8.230 nan 0.000 0.435 31 D N -0.010 120.592 120.400 0.337 0.000 2.144 31 D HA -0.160 4.480 4.640 0.000 0.000 0.200 31 D C 2.103 178.482 176.300 0.132 0.000 0.978 31 D CA 1.033 55.188 54.000 0.258 0.000 0.833 31 D CB 0.003 40.931 40.800 0.213 0.000 0.961 31 D HN 0.393 nan 8.370 nan 0.000 0.470 32 E N 0.006 120.291 120.200 0.143 0.000 2.072 32 E HA -0.126 4.224 4.350 0.000 0.000 0.191 32 E C 2.014 178.651 176.600 0.063 0.000 0.985 32 E CA 0.213 56.668 56.400 0.092 0.000 0.801 32 E CB -0.025 29.747 29.700 0.121 0.000 0.750 32 E HN 0.090 nan 8.360 nan 0.000 0.452 33 L N 1.691 122.970 121.223 0.094 0.000 2.046 33 L HA -0.190 4.150 4.340 0.000 0.000 0.208 33 L C 1.839 178.748 176.870 0.065 0.000 1.077 33 L CA 2.022 56.884 54.840 0.037 0.000 0.747 33 L CB -0.443 41.630 42.059 0.022 0.000 0.896 33 L HN 0.003 nan 8.230 nan 0.000 0.432 34 D N -0.694 119.784 120.400 0.130 0.000 2.117 34 D HA -0.173 4.467 4.640 0.000 0.000 0.197 34 D C 2.118 178.466 176.300 0.080 0.000 0.987 34 D CA 1.405 55.489 54.000 0.140 0.000 0.829 34 D CB -0.021 40.501 40.800 -0.463 0.000 0.961 34 D HN 0.438 nan 8.370 nan 0.000 0.460 35 A N 0.192 123.016 122.820 0.006 0.000 1.969 35 A HA 0.081 4.401 4.320 0.000 0.000 0.218 35 A C 2.298 179.843 177.584 -0.065 0.000 1.169 35 A CA 1.907 53.930 52.037 -0.023 0.000 0.635 35 A CB -0.826 18.152 19.000 -0.037 0.000 0.810 35 A HN 0.316 nan 8.150 nan 0.000 0.445 36 A N -1.436 121.341 122.820 -0.071 0.000 1.898 36 A HA -0.104 4.216 4.320 0.000 0.000 0.216 36 A C 1.948 179.500 177.584 -0.052 0.000 1.181 36 A CA 1.229 53.176 52.037 -0.150 0.000 0.620 36 A CB -0.815 18.139 19.000 -0.077 0.000 0.819 36 A HN 0.718 nan 8.150 nan 0.000 0.442 37 W N 0.307 121.526 121.300 -0.135 0.000 2.358 37 W HA -0.097 4.563 4.660 0.000 0.000 0.303 37 W C 2.625 179.141 176.519 -0.005 0.000 1.208 37 W CA 1.926 59.209 57.345 -0.104 0.000 1.274 37 W CB -0.490 28.819 29.460 -0.251 0.000 1.138 37 W HN 0.241 nan 8.180 nan 0.000 0.515 38 T N -0.393 114.296 114.554 0.224 0.000 2.777 38 T HA -0.206 4.144 4.350 0.000 0.000 0.266 38 T C 1.767 176.503 174.700 0.061 0.000 1.040 38 T CA 1.456 63.635 62.100 0.131 0.000 1.141 38 T CB -0.268 68.646 68.868 0.076 0.000 0.868 38 T HN 0.103 nan 8.240 nan 0.000 0.444 39 R N 0.846 121.331 120.500 -0.025 0.000 2.073 39 R HA -0.063 4.277 4.340 0.000 0.000 0.234 39 R C 2.594 178.915 176.300 0.034 0.000 1.134 39 R CA 1.515 57.563 56.100 -0.086 0.000 0.952 39 R CB -0.451 29.632 30.300 -0.361 0.000 0.850 39 R HN 0.363 nan 8.270 nan 0.000 0.433 40 A N 0.595 123.485 122.820 0.116 0.000 1.902 40 A HA -0.101 4.219 4.320 0.000 0.000 0.217 40 A C 2.349 180.003 177.584 0.118 0.000 1.181 40 A CA 1.658 53.792 52.037 0.161 0.000 0.623 40 A CB -0.791 18.271 19.000 0.104 0.000 0.818 40 A HN 0.548 nan 8.150 nan 0.000 0.443 41 A N -0.261 122.644 122.820 0.142 0.000 1.940 41 A HA -0.188 4.132 4.320 0.000 0.000 0.219 41 A C 1.893 179.535 177.584 0.098 0.000 1.176 41 A CA 1.724 53.846 52.037 0.141 0.000 0.631 41 A CB -0.441 18.663 19.000 0.173 0.000 0.814 41 A HN 0.646 nan 8.150 nan 0.000 0.446 42 E N -0.597 119.651 120.200 0.079 0.000 2.385 42 E HA -0.035 4.315 4.350 0.000 0.000 0.194 42 E C -0.242 176.389 176.600 0.051 0.000 1.013 42 E CA -0.000 56.434 56.400 0.057 0.000 0.866 42 E CB 0.123 29.846 29.700 0.039 0.000 0.832 42 E HN 0.461 nan 8.360 nan 0.000 0.500 43 D N 0.509 120.946 120.400 0.061 0.000 2.352 43 D HA 0.032 4.672 4.640 0.000 0.000 0.245 43 D C 0.818 177.148 176.300 0.051 0.000 1.224 43 D CA 0.210 54.245 54.000 0.057 0.000 0.879 43 D CB 0.331 41.180 40.800 0.081 0.000 1.057 43 D HN 0.139 nan 8.370 nan 0.000 0.491 44 N N 3.707 122.432 118.700 0.041 0.000 2.443 44 N HA -0.151 4.589 4.740 0.000 0.000 0.184 44 N C 1.240 176.769 175.510 0.032 0.000 1.037 44 N CA 0.904 53.976 53.050 0.037 0.000 0.896 44 N CB -0.309 38.195 38.487 0.029 0.000 0.959 44 N HN 0.463 nan 8.380 nan 0.000 0.442 45 E N -0.372 119.846 120.200 0.029 0.000 2.435 45 E HA 0.070 4.420 4.350 0.000 0.000 0.195 45 E C -0.139 176.471 176.600 0.017 0.000 1.029 45 E CA 0.078 56.490 56.400 0.021 0.000 0.865 45 E CB 0.248 29.958 29.700 0.017 0.000 0.833 45 E HN 0.481 nan 8.360 nan 0.000 0.510 46 V N 1.521 121.450 119.914 0.025 0.000 2.461 46 V HA 0.232 4.352 4.120 0.000 0.000 0.275 46 V C 1.165 177.271 176.094 0.020 0.000 1.047 46 V CA 0.664 62.971 62.300 0.013 0.000 0.955 46 V CB 1.214 33.050 31.823 0.022 0.000 0.988 46 V HN 0.142 nan 8.190 nan 0.000 0.471 47 K N 3.613 124.017 120.400 0.007 0.000 2.365 47 K HA 0.565 4.885 4.320 0.000 0.000 0.195 47 K C 0.194 176.800 176.600 0.011 0.000 1.079 47 K CA 0.633 56.929 56.287 0.016 0.000 0.979 47 K CB 0.777 33.284 32.500 0.012 0.000 0.929 47 K HN 0.478 nan 8.250 nan 0.000 0.523 48 V N 0.909 120.816 119.914 -0.011 0.000 2.888 48 V HA 0.528 4.648 4.120 0.000 0.000 0.309 48 V C -1.224 174.835 176.094 -0.059 0.000 1.114 48 V CA -0.970 61.318 62.300 -0.019 0.000 0.940 48 V CB 1.997 33.808 31.823 -0.021 0.000 1.021 48 V HN 0.368 nan 8.190 nan 0.000 0.426 49 I N 4.453 124.980 120.570 -0.072 0.000 2.404 49 I HA 0.522 4.692 4.170 0.000 0.000 0.293 49 I C -0.698 175.319 176.117 -0.166 0.000 0.992 49 I CA -0.394 60.804 61.300 -0.171 0.000 1.149 49 I CB 1.775 39.615 38.000 -0.266 0.000 1.315 49 I HN 0.404 nan 8.210 nan 0.000 0.446 50 I N 6.628 127.080 120.570 -0.197 0.000 2.378 50 I HA 0.310 4.480 4.170 0.000 0.000 0.291 50 I C -0.823 175.181 176.117 -0.188 0.000 0.992 50 I CA -0.750 60.463 61.300 -0.144 0.000 1.154 50 I CB 1.929 39.864 38.000 -0.109 0.000 1.315 50 I HN 0.336 nan 8.210 nan 0.000 0.448 51 L N 8.682 129.839 121.223 -0.109 0.000 2.287 51 L HA 0.581 4.921 4.340 0.000 0.000 0.287 51 L C -0.138 176.785 176.870 0.088 0.000 1.022 51 L CA 0.095 54.903 54.840 -0.054 0.000 0.814 51 L CB 0.438 42.518 42.059 0.035 0.000 1.217 51 L HN 0.687 nan 8.230 nan 0.000 0.420 52 R N 4.288 124.829 120.500 0.069 0.000 2.947 52 R HA 1.034 5.374 4.340 0.000 0.000 0.253 52 R C -1.613 174.741 176.300 0.090 0.000 1.208 52 R CA -0.950 55.231 56.100 0.136 0.000 1.012 52 R CB 1.414 31.743 30.300 0.049 0.000 1.267 52 R HN 0.588 nan 8.270 nan 0.000 0.473 53 A N 1.043 123.921 122.820 0.096 0.000 2.455 53 A HA 0.474 4.794 4.320 0.000 0.000 0.300 53 A C -1.416 176.175 177.584 0.011 0.000 1.040 53 A CA -1.028 51.011 52.037 0.002 0.000 0.697 53 A CB 1.559 20.523 19.000 -0.060 0.000 1.265 53 A HN 0.675 nan 8.150 nan 0.000 0.407 54 N N 0.714 119.406 118.700 -0.012 0.000 2.482 54 N HA 0.579 5.319 4.740 0.000 0.000 0.260 54 N C 0.829 176.331 175.510 -0.012 0.000 1.236 54 N CA 1.476 54.521 53.050 -0.009 0.000 0.938 54 N CB 1.102 39.585 38.487 -0.007 0.000 1.128 54 N HN 1.679 nan 8.380 nan 0.000 0.448 55 G N -0.611 108.176 108.800 -0.021 0.000 2.632 55 G HA2 -0.197 3.763 3.960 0.000 0.000 0.224 55 G HA3 -0.197 3.763 3.960 0.000 0.000 0.224 55 G C 0.727 175.574 174.900 -0.088 0.000 1.341 55 G CA 0.554 45.629 45.100 -0.043 0.000 0.880 55 G HN 0.729 nan 8.290 nan 0.000 0.566 56 K N -0.935 119.357 120.400 -0.181 0.000 2.243 56 K HA 0.252 4.572 4.320 0.000 0.000 0.201 56 K C 1.097 177.388 176.600 -0.516 0.000 1.051 56 K CA 2.069 58.125 56.287 -0.386 0.000 0.970 56 K CB -0.178 31.978 32.500 -0.573 0.000 0.755 56 K HN 0.958 nan 8.250 nan 0.000 0.465 57 H N -2.036 117.037 119.070 0.005 0.000 2.600 57 H HA 0.338 4.894 4.556 0.000 0.000 0.357 57 H C 0.251 175.603 175.328 0.042 0.000 1.106 57 H CA -1.489 54.568 56.048 0.013 0.000 1.193 57 H CB 1.534 31.292 29.762 -0.007 0.000 1.594 57 H HN 0.099 nan 8.280 nan 0.000 0.526 58 F N 2.254 122.228 119.950 0.039 0.000 2.046 58 F HA -0.117 4.411 4.527 0.000 0.000 0.297 58 F C 0.590 176.393 175.800 0.006 0.000 1.123 58 F CA 1.505 59.502 58.000 -0.005 0.000 1.199 58 F CB 0.462 39.433 39.000 -0.049 0.000 0.972 58 F HN 0.425 nan 8.300 nan 0.000 0.474 59 S N -1.773 113.927 115.700 0.001 0.000 2.586 59 S HA 0.526 4.996 4.470 0.000 0.000 0.296 59 S C 0.031 174.605 174.600 -0.042 0.000 1.120 59 S CA -0.392 57.743 58.200 -0.108 0.000 0.927 59 S CB 0.758 63.809 63.200 -0.249 0.000 1.114 59 S HN 0.513 nan 8.310 nan 0.000 0.453 60 A N 2.908 125.693 122.820 -0.058 0.000 2.239 60 A HA 0.585 4.905 4.320 0.000 0.000 0.209 60 A C 1.511 179.050 177.584 -0.074 0.000 1.171 60 A CA 1.276 53.269 52.037 -0.073 0.000 0.768 60 A CB -1.250 17.710 19.000 -0.066 0.000 0.790 60 A HN 2.301 nan 8.150 nan 0.000 0.478 61 G N -1.541 107.206 108.800 -0.087 0.000 2.428 61 G HA2 -0.113 3.847 3.960 0.000 0.000 0.202 61 G HA3 -0.113 3.847 3.960 0.000 0.000 0.202 61 G C -0.503 174.363 174.900 -0.056 0.000 1.247 61 G CA -0.323 44.684 45.100 -0.156 0.000 1.020 61 G HN 0.665 nan 8.290 nan 0.000 0.529 62 H N 0.753 119.798 119.070 -0.041 0.000 2.764 62 H HA 0.370 4.926 4.556 0.000 0.000 0.341 62 H C -0.117 175.227 175.328 0.027 0.000 1.072 62 H CA -0.046 55.997 56.048 -0.009 0.000 1.444 62 H CB 1.036 30.764 29.762 -0.058 0.000 1.458 62 H HN 0.454 nan 8.280 nan 0.000 0.572 63 D N 2.921 123.426 120.400 0.174 0.000 2.358 63 D HA -0.021 4.619 4.640 0.000 0.000 0.258 63 D C 1.092 177.468 176.300 0.127 0.000 1.223 63 D CA -0.055 54.008 54.000 0.105 0.000 0.886 63 D CB 0.949 41.784 40.800 0.058 0.000 1.120 63 D HN 0.521 nan 8.370 nan 0.000 0.482 64 L N 3.641 124.937 121.223 0.122 0.000 2.127 64 L HA -0.019 4.321 4.340 0.000 0.000 0.211 64 L C 1.945 178.904 176.870 0.149 0.000 1.089 64 L CA 2.423 57.352 54.840 0.147 0.000 0.757 64 L CB -1.923 40.220 42.059 0.139 0.000 0.899 64 L HN 0.634 nan 8.230 nan 0.000 0.434 72 E N 1.362 121.491 120.200 -0.119 0.000 2.007 72 E HA 0.160 4.510 4.350 0.000 0.000 0.194 72 E C 1.273 177.842 176.600 -0.051 0.000 0.999 72 E CA 1.953 58.320 56.400 -0.055 0.000 0.811 72 E CB -0.952 28.722 29.700 -0.043 0.000 0.762 72 E HN 0.584 nan 8.360 nan 0.000 0.450 73 K N 0.587 120.938 120.400 -0.081 0.000 2.293 73 K HA 0.667 4.987 4.320 0.000 0.000 0.267 73 K C -0.329 176.184 176.600 -0.146 0.000 1.010 73 K CA -0.359 55.884 56.287 -0.074 0.000 0.875 73 K CB 0.241 32.713 32.500 -0.047 0.000 1.106 73 K HN 0.414 nan 8.250 nan 0.000 0.450 74 I N 3.005 123.480 120.570 -0.159 0.000 2.352 74 I HA 0.169 4.339 4.170 0.000 0.000 0.290 74 I C 0.997 177.040 176.117 -0.123 0.000 1.036 74 I CA -0.543 60.610 61.300 -0.244 0.000 1.336 74 I CB 1.463 39.291 38.000 -0.287 0.000 1.407 74 I HN 0.789 nan 8.210 nan 0.000 0.497 75 S N 5.745 121.400 115.700 -0.074 0.000 2.646 75 S HA 0.269 4.739 4.470 0.000 0.000 0.276 75 S C 0.698 175.327 174.600 0.049 0.000 1.222 75 S CA -0.800 57.403 58.200 0.006 0.000 1.014 75 S CB 1.808 65.030 63.200 0.036 0.000 0.991 75 S HN 0.594 nan 8.310 nan 0.000 0.533 76 L N 1.320 122.565 121.223 0.036 0.000 2.131 76 L HA 0.021 4.361 4.340 0.000 0.000 0.210 76 L C 2.510 179.419 176.870 0.065 0.000 1.092 76 L CA 2.096 56.960 54.840 0.039 0.000 0.759 76 L CB -1.156 40.923 42.059 0.033 0.000 0.903 76 L HN 1.043 nan 8.230 nan 0.000 0.435 77 E N -1.135 119.112 120.200 0.079 0.000 2.097 77 E HA -0.333 4.017 4.350 0.000 0.000 0.196 77 E C 2.166 178.841 176.600 0.126 0.000 1.000 77 E CA 1.794 58.247 56.400 0.088 0.000 0.804 77 E CB -0.400 29.349 29.700 0.082 0.000 0.740 77 E HN 0.553 nan 8.360 nan 0.000 0.454 78 F N 0.918 120.871 119.950 0.005 0.000 2.146 78 F HA -0.110 4.417 4.527 0.000 0.000 0.298 78 F C 1.948 177.786 175.800 0.063 0.000 1.096 78 F CA 1.389 59.414 58.000 0.041 0.000 1.275 78 F CB -0.102 38.881 39.000 -0.028 0.000 1.008 78 F HN -0.006 nan 8.300 nan 0.000 0.480 79 I N 0.278 120.919 120.570 0.118 0.000 2.179 79 I HA -0.332 3.838 4.170 0.000 0.000 0.242 79 I C 2.382 178.472 176.117 -0.045 0.000 1.088 79 I CA 1.587 62.852 61.300 -0.059 0.000 1.357 79 I CB -0.526 37.385 38.000 -0.149 0.000 1.051 79 I HN 0.159 nan 8.210 nan 0.000 0.409 80 I N 0.285 120.865 120.570 0.018 0.000 2.208 80 I HA -0.334 3.836 4.170 0.000 0.000 0.245 80 I C 2.639 178.789 176.117 0.055 0.000 1.097 80 I CA 1.493 62.848 61.300 0.092 0.000 1.363 80 I CB -0.393 37.675 38.000 0.114 0.000 1.051 80 I HN 0.317 nan 8.210 nan 0.000 0.413 81 Q N -0.224 119.548 119.800 -0.047 0.000 2.061 81 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 81 Q C 2.193 177.997 176.000 -0.327 0.000 0.984 81 Q CA 1.940 57.635 55.803 -0.179 0.000 0.846 81 Q CB -0.235 28.360 28.738 -0.238 0.000 0.902 81 Q HN 0.605 nan 8.270 nan 0.000 0.421 82 H N 0.172 119.011 119.070 -0.385 0.000 2.333 82 H HA -0.036 4.520 4.556 0.000 0.000 0.302 82 H C 1.846 176.900 175.328 -0.456 0.000 1.075 82 H CA 1.317 57.093 56.048 -0.454 0.000 1.348 82 H CB 0.131 29.562 29.762 -0.551 0.000 1.393 82 H HN 0.278 nan 8.280 nan 0.000 0.509 83 E N 0.264 120.356 120.200 -0.181 0.000 2.107 83 E HA -0.078 4.272 4.350 0.000 0.000 0.191 83 E C 2.415 179.006 176.600 -0.014 0.000 0.982 83 E CA 0.631 56.943 56.400 -0.147 0.000 0.809 83 E CB -0.074 29.753 29.700 0.212 0.000 0.756 83 E HN 0.464 nan 8.360 nan 0.000 0.459 84 A N 2.048 124.908 122.820 0.067 0.000 1.908 84 A HA -0.247 4.073 4.320 0.000 0.000 0.218 84 A C 2.152 179.533 177.584 -0.339 0.000 1.181 84 A CA 1.714 53.615 52.037 -0.227 0.000 0.627 84 A CB -0.506 18.380 19.000 -0.189 0.000 0.818 84 A HN 0.102 nan 8.150 nan 0.000 0.445 85 R N -0.756 119.518 120.500 -0.376 0.000 2.061 85 R HA -0.050 4.290 4.340 0.000 0.000 0.230 85 R C 2.291 178.107 176.300 -0.807 0.000 1.140 85 R CA 1.554 57.360 56.100 -0.489 0.000 0.940 85 R CB -0.214 29.800 30.300 -0.476 0.000 0.839 85 R HN 0.468 nan 8.270 nan 0.000 0.429 86 R N -1.462 118.497 120.500 -0.901 0.000 2.223 86 R HA 0.014 4.354 4.340 0.000 0.000 0.198 86 R C 1.288 177.276 176.300 -0.519 0.000 0.984 86 R CA 0.615 56.039 56.100 -1.128 0.000 1.018 86 R CB 0.306 30.044 30.300 -0.936 0.000 0.945 86 R HN 0.322 nan 8.270 nan 0.000 0.479 87 Y N -1.117 119.013 120.300 -0.283 0.000 2.498 87 Y HA 0.130 4.680 4.550 0.000 0.000 0.259 87 Y C 1.534 177.379 175.900 -0.091 0.000 1.086 87 Y CA -0.427 57.609 58.100 -0.107 0.000 1.287 87 Y CB 0.029 38.500 38.460 0.018 0.000 1.146 87 Y HN -0.056 nan 8.280 nan 0.000 0.523 88 L N -0.263 120.927 121.223 -0.056 0.000 2.488 88 L HA 0.185 4.525 4.340 0.000 0.000 0.186 88 L C 1.563 178.304 176.870 -0.215 0.000 1.124 88 L CA 1.487 56.241 54.840 -0.143 0.000 0.838 88 L CB -0.473 41.281 42.059 -0.508 0.000 1.107 88 L HN -0.168 nan 8.230 nan 0.000 0.494 89 D N -0.958 119.276 120.400 -0.277 0.000 2.117 89 D HA -0.186 4.454 4.640 0.000 0.000 0.198 89 D C 2.134 178.304 176.300 -0.217 0.000 0.982 89 D CA 1.358 55.232 54.000 -0.210 0.000 0.828 89 D CB -0.247 40.450 40.800 -0.172 0.000 0.967 89 D HN 0.253 nan 8.370 nan 0.000 0.464 90 Y N 1.565 121.551 120.300 -0.525 0.000 2.128 90 Y HA -0.169 4.381 4.550 0.000 0.000 0.284 90 Y C 2.730 177.659 175.900 -1.619 0.000 1.154 90 Y CA 0.985 58.501 58.100 -0.972 0.000 1.149 90 Y CB -1.243 36.669 38.460 -0.914 0.000 0.976 90 Y HN 0.000 nan 8.280 nan 0.000 0.505 91 T N 0.605 114.560 114.554 -0.999 0.000 2.708 91 T HA -0.155 4.195 4.350 0.000 0.000 0.266 91 T C 2.292 176.671 174.700 -0.535 0.000 1.037 91 T CA 1.310 62.870 62.100 -0.900 0.000 1.146 91 T CB -0.674 67.768 68.868 -0.709 0.000 0.865 91 T HN 0.197 nan 8.240 nan 0.000 0.435 92 L N 0.460 121.518 121.223 -0.273 0.000 2.083 92 L HA -0.069 4.271 4.340 0.000 0.000 0.209 92 L C 2.863 179.669 176.870 -0.106 0.000 1.083 92 L CA 1.273 56.095 54.840 -0.029 0.000 0.752 92 L CB -0.431 41.664 42.059 0.061 0.000 0.899 92 L HN 0.163 nan 8.230 nan 0.000 0.433 93 R N -0.478 119.874 120.500 -0.247 0.000 2.081 93 R HA -0.197 4.143 4.340 0.000 0.000 0.235 93 R C 2.199 178.417 176.300 -0.137 0.000 1.131 93 R CA 1.655 57.650 56.100 -0.175 0.000 0.960 93 R CB -0.188 29.999 30.300 -0.188 0.000 0.856 93 R HN 0.305 nan 8.270 nan 0.000 0.436 94 W N 0.992 122.043 121.300 -0.415 0.000 2.358 94 W HA -0.068 4.592 4.660 0.000 0.000 0.303 94 W C 2.199 178.396 176.519 -0.538 0.000 1.208 94 W CA 0.352 57.175 57.345 -0.870 0.000 1.274 94 W CB -1.057 27.468 29.460 -1.559 0.000 1.138 94 W HN 0.183 nan 8.180 nan 0.000 0.515 95 R N 1.028 121.473 120.500 -0.090 0.000 2.117 95 R HA -0.177 4.163 4.340 0.000 0.000 0.243 95 R C 1.135 177.456 176.300 0.035 0.000 1.143 95 R CA 1.520 57.632 56.100 0.020 0.000 0.968 95 R CB -0.688 29.681 30.300 0.115 0.000 0.863 95 R HN 0.153 nan 8.270 nan 0.000 0.444 96 N N 0.265 118.981 118.700 0.028 0.000 2.336 96 N HA 0.010 4.750 4.740 0.000 0.000 0.189 96 N C -0.233 175.317 175.510 0.067 0.000 1.113 96 N CA 0.048 53.123 53.050 0.042 0.000 0.858 96 N CB 0.467 38.974 38.487 0.033 0.000 0.970 96 N HN -0.057 nan 8.380 nan 0.000 0.471 97 V N 4.203 124.179 119.914 0.103 0.000 2.557 97 V HA 0.003 4.123 4.120 0.000 0.000 0.301 97 V C -1.526 174.654 176.094 0.144 0.000 1.026 97 V CA -0.474 61.927 62.300 0.169 0.000 1.137 97 V CB 0.891 32.910 31.823 0.326 0.000 0.917 97 V HN 0.116 nan 8.190 nan 0.000 0.484 98 P HA 0.195 nan 4.420 nan 0.000 0.246 98 P C -0.393 176.955 177.300 0.081 0.000 1.686 98 P CA 0.113 63.261 63.100 0.081 0.000 0.867 98 P CB -0.032 31.712 31.700 0.073 0.000 1.733 99 K N 0.310 120.772 120.400 0.102 0.000 2.527 99 K HA 0.487 4.807 4.320 0.000 0.000 0.260 99 K C -3.073 173.585 176.600 0.096 0.000 0.937 99 K CA -2.593 53.746 56.287 0.086 0.000 0.826 99 K CB 1.818 34.373 32.500 0.092 0.000 1.359 99 K HN -0.199 nan 8.250 nan 0.000 0.434 100 P HA 0.002 nan 4.420 nan 0.000 0.268 100 P C -1.013 176.336 177.300 0.082 0.000 1.204 100 P CA -0.111 63.028 63.100 0.065 0.000 0.768 100 P CB 0.681 32.401 31.700 0.033 0.000 0.842 101 S N 2.301 118.072 115.700 0.118 0.000 2.536 101 S HA 0.778 5.248 4.470 0.000 0.000 0.287 101 S C -0.755 173.909 174.600 0.107 0.000 1.101 101 S CA -0.842 57.434 58.200 0.126 0.000 0.950 101 S CB 0.973 64.365 63.200 0.320 0.000 1.056 101 S HN 0.211 nan 8.310 nan 0.000 0.481 102 I N 1.643 122.249 120.570 0.060 0.000 2.499 102 I HA 0.613 4.783 4.170 0.000 0.000 0.288 102 I C -0.088 176.062 176.117 0.055 0.000 1.048 102 I CA -0.984 60.347 61.300 0.052 0.000 1.062 102 I CB 1.972 39.982 38.000 0.017 0.000 1.238 102 I HN 0.896 nan 8.210 nan 0.000 0.426 103 A N 4.828 127.693 122.820 0.075 0.000 2.290 103 A HA 0.840 5.160 4.320 0.000 0.000 0.310 103 A C -0.039 177.545 177.584 -0.000 0.000 1.202 103 A CA -0.459 51.616 52.037 0.063 0.000 0.837 103 A CB 0.824 19.856 19.000 0.053 0.000 1.139 103 A HN 0.804 nan 8.150 nan 0.000 0.509 104 A N 2.758 125.585 122.820 0.011 0.000 2.253 104 A HA 0.590 4.910 4.320 0.000 0.000 0.316 104 A C -0.586 176.961 177.584 -0.063 0.000 1.327 104 A CA -0.366 51.666 52.037 -0.009 0.000 0.917 104 A CB 0.301 19.316 19.000 0.025 0.000 1.162 104 A HN 0.944 nan 8.150 nan 0.000 0.535 105 V N 5.120 124.934 119.914 -0.167 0.000 2.378 105 V HA 0.450 4.570 4.120 0.000 0.000 0.288 105 V C -0.208 175.803 176.094 -0.139 0.000 1.016 105 V CA -0.587 61.509 62.300 -0.340 0.000 0.840 105 V CB 1.293 32.803 31.823 -0.521 0.000 0.994 105 V HN 0.993 nan 8.190 nan 0.000 0.431 106 Q N 4.269 124.051 119.800 -0.029 0.000 2.348 106 Q HA 0.751 5.091 4.340 0.000 0.000 0.271 106 Q C 0.474 176.470 176.000 -0.007 0.000 1.067 106 Q CA 0.247 56.036 55.803 -0.024 0.000 0.839 106 Q CB 2.050 30.791 28.738 0.005 0.000 1.354 106 Q HN 1.056 nan 8.270 nan 0.000 0.447 107 G N 2.445 111.231 108.800 -0.023 0.000 2.582 107 G HA2 -0.330 3.630 3.960 0.000 0.000 0.288 107 G HA3 -0.330 3.630 3.960 0.000 0.000 0.288 107 G C -0.627 174.312 174.900 0.064 0.000 1.247 107 G CA 0.236 45.389 45.100 0.090 0.000 0.972 107 G HN 0.778 nan 8.290 nan 0.000 0.557 108 R N -0.783 119.860 120.500 0.238 0.000 2.340 108 R HA 0.460 4.800 4.340 0.000 0.000 0.300 108 R C -0.288 175.988 176.300 -0.041 0.000 1.069 108 R CA 0.217 56.286 56.100 -0.050 0.000 0.984 108 R CB 0.996 31.139 30.300 -0.261 0.000 1.003 108 R HN 0.634 nan 8.270 nan 0.000 0.459 109 C N 6.773 125.983 119.300 -0.150 0.000 2.386 109 C HA 0.522 4.983 4.460 0.000 0.000 0.318 109 C C -0.571 174.385 174.990 -0.057 0.000 1.128 109 C CA -0.551 58.437 59.018 -0.050 0.000 1.438 109 C CB -0.800 26.830 27.740 -0.184 0.000 1.987 109 C HN 0.768 nan 8.230 nan 0.000 0.426 110 I N 6.070 126.608 120.570 -0.053 0.000 2.436 110 I HA 0.407 4.577 4.170 0.000 0.000 0.289 110 I C 1.036 177.089 176.117 -0.107 0.000 1.010 110 I CA 0.023 61.283 61.300 -0.067 0.000 1.098 110 I CB 1.848 39.805 38.000 -0.072 0.000 1.266 110 I HN 0.860 nan 8.210 nan 0.000 0.434 111 S N 4.362 120.001 115.700 -0.101 0.000 4.155 111 S HA -0.312 4.158 4.470 0.000 0.000 0.542 111 S C 1.667 176.102 174.600 -0.276 0.000 1.863 111 S CA 1.756 59.874 58.200 -0.137 0.000 4.239 111 S CB -1.495 61.642 63.200 -0.106 0.000 0.331 111 S HN 1.028 nan 8.310 nan 0.000 0.461 112 G N 1.368 109.878 108.800 -0.483 0.000 2.479 112 G HA2 0.067 4.027 3.960 0.000 0.000 0.220 112 G HA3 0.067 4.027 3.960 0.000 0.000 0.220 112 G C 1.333 176.058 174.900 -0.291 0.000 1.115 112 G CA 1.479 46.143 45.100 -0.726 0.000 0.757 112 G HN 1.108 nan 8.290 nan 0.000 0.560 113 G N 1.058 109.748 108.800 -0.183 0.000 2.442 113 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 113 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 113 G C 1.732 176.634 174.900 0.003 0.000 1.141 113 G CA 0.783 45.877 45.100 -0.010 0.000 0.763 113 G HN 0.465 nan 8.290 nan 0.000 0.554 114 L N -0.418 120.632 121.223 -0.289 0.000 2.131 114 L HA -0.016 4.324 4.340 0.000 0.000 0.210 114 L C 2.503 179.055 176.870 -0.529 0.000 1.092 114 L CA 0.145 54.521 54.840 -0.773 0.000 0.759 114 L CB -0.310 40.841 42.059 -1.514 0.000 0.903 114 L HN 0.117 nan 8.230 nan 0.000 0.435 115 L N -0.733 120.381 121.223 -0.182 0.000 2.362 115 L HA -0.131 4.209 4.340 0.000 0.000 0.219 115 L C 2.099 179.091 176.870 0.204 0.000 1.134 115 L CA 1.430 56.289 54.840 0.032 0.000 0.807 115 L CB -0.508 41.604 42.059 0.088 0.000 0.927 115 L HN 0.210 nan 8.230 nan 0.000 0.447 116 L N -1.788 119.585 121.223 0.249 0.000 2.202 116 L HA -0.076 4.264 4.340 0.000 0.000 0.205 116 L C 2.496 179.620 176.870 0.424 0.000 1.083 116 L CA 0.871 55.940 54.840 0.381 0.000 0.790 116 L CB -0.655 41.582 42.059 0.296 0.000 0.942 116 L HN 0.454 nan 8.230 nan 0.000 0.452 117 C N -2.689 116.817 119.300 0.342 0.000 2.507 117 C HA 0.052 4.512 4.460 0.000 0.000 0.280 117 C C 2.442 177.608 174.990 0.293 0.000 1.345 117 C CA -0.775 58.385 59.018 0.238 0.000 1.736 117 C CB -1.137 26.583 27.740 -0.033 0.000 2.060 117 C HN 0.557 nan 8.230 nan 0.000 0.498 118 W N 2.728 124.117 121.300 0.148 0.000 2.342 118 W HA 0.054 4.715 4.660 0.000 0.000 0.297 118 W C -0.395 176.206 176.519 0.138 0.000 1.213 118 W CA 1.383 58.805 57.345 0.129 0.000 1.251 118 W CB -2.120 27.453 29.460 0.187 0.000 1.136 118 W HN 0.413 nan 8.180 nan 0.000 0.526 119 P HA -0.026 nan 4.420 nan 0.000 0.233 119 P C 0.618 178.045 177.300 0.212 0.000 1.167 119 P CA 0.649 63.874 63.100 0.208 0.000 0.770 119 P CB -0.281 31.480 31.700 0.101 0.000 0.837 120 C N 1.489 120.968 119.300 0.299 0.000 2.657 120 C HA 0.098 4.559 4.460 0.000 0.000 0.404 120 C C 2.165 177.271 174.990 0.192 0.000 1.291 120 C CA -0.185 59.023 59.018 0.316 0.000 2.218 120 C CB 0.021 27.949 27.740 0.313 0.000 2.687 120 C HN 0.292 nan 8.230 nan 0.000 0.634 121 D N 0.485 120.979 120.400 0.158 0.000 2.123 121 D HA 0.017 4.657 4.640 0.000 0.000 0.200 121 D C 0.298 176.635 176.300 0.062 0.000 0.976 121 D CA 1.383 55.433 54.000 0.083 0.000 0.831 121 D CB 0.125 40.965 40.800 0.066 0.000 0.974 121 D HN 0.461 nan 8.370 nan 0.000 0.469 122 L N 0.552 121.818 121.223 0.071 0.000 2.354 122 L HA 0.517 4.857 4.340 0.000 0.000 0.269 122 L C -0.452 176.453 176.870 0.058 0.000 1.005 122 L CA -0.696 54.173 54.840 0.049 0.000 0.819 122 L CB 2.751 44.830 42.059 0.033 0.000 1.311 122 L HN -0.255 nan 8.230 nan 0.000 0.423 123 I N 2.982 123.577 120.570 0.042 0.000 2.447 123 I HA 0.343 4.513 4.170 0.000 0.000 0.287 123 I C -1.120 175.013 176.117 0.027 0.000 1.023 123 I CA -0.558 60.764 61.300 0.036 0.000 1.083 123 I CB 2.231 40.254 38.000 0.038 0.000 1.245 123 I HN 0.263 nan 8.210 nan 0.000 0.434 124 L N 5.928 127.164 121.223 0.021 0.000 2.307 124 L HA 0.759 5.099 4.340 0.000 0.000 0.284 124 L C 0.054 176.942 176.870 0.030 0.000 1.023 124 L CA -0.139 54.715 54.840 0.023 0.000 0.810 124 L CB 1.647 43.714 42.059 0.012 0.000 1.231 124 L HN 0.684 nan 8.230 nan 0.000 0.423 125 A N 1.917 124.772 122.820 0.058 0.000 2.365 125 A HA 0.760 5.080 4.320 0.000 0.000 0.318 125 A C -0.115 177.491 177.584 0.037 0.000 1.091 125 A CA -0.480 51.600 52.037 0.071 0.000 0.763 125 A CB 1.198 20.324 19.000 0.211 0.000 1.248 125 A HN 0.711 nan 8.150 nan 0.000 0.442 126 S N 0.881 116.584 115.700 0.005 0.000 2.593 126 S HA 0.210 4.680 4.470 0.000 0.000 0.269 126 S C 0.449 175.056 174.600 0.011 0.000 1.334 126 S CA 0.326 58.527 58.200 0.002 0.000 1.015 126 S CB 0.605 63.798 63.200 -0.012 0.000 0.912 126 S HN 0.705 nan 8.310 nan 0.000 0.541 127 D N 0.270 120.677 120.400 0.012 0.000 2.263 127 D HA -0.141 4.499 4.640 0.000 0.000 0.208 127 D C 0.979 177.287 176.300 0.013 0.000 0.971 127 D CA 1.119 55.131 54.000 0.019 0.000 0.867 127 D CB -0.429 40.381 40.800 0.017 0.000 0.929 127 D HN 0.753 nan 8.370 nan 0.000 0.492 128 D N 0.443 120.842 120.400 -0.002 0.000 2.328 128 D HA 0.106 4.746 4.640 0.000 0.000 0.221 128 D C 0.438 176.720 176.300 -0.031 0.000 1.072 128 D CA -0.326 53.670 54.000 -0.007 0.000 0.850 128 D CB -0.438 40.357 40.800 -0.008 0.000 0.922 128 D HN 0.214 nan 8.370 nan 0.000 0.516 129 A N 0.584 123.367 122.820 -0.062 0.000 2.462 129 A HA 0.472 4.792 4.320 0.000 0.000 0.243 129 A C -0.165 177.296 177.584 -0.205 0.000 1.076 129 A CA -0.070 51.851 52.037 -0.195 0.000 0.773 129 A CB 0.150 18.991 19.000 -0.265 0.000 1.010 129 A HN 0.373 nan 8.150 nan 0.000 0.493 130 L N 2.070 123.094 121.223 -0.332 0.000 2.439 130 L HA 0.471 4.811 4.340 0.000 0.000 0.270 130 L C -1.416 175.261 176.870 -0.322 0.000 0.972 130 L CA -0.151 54.571 54.840 -0.197 0.000 0.836 130 L CB 1.692 43.706 42.059 -0.075 0.000 1.255 130 L HN 0.677 nan 8.230 nan 0.000 0.404 131 F N 1.615 121.564 119.950 -0.001 0.000 2.427 131 F HA 0.680 5.207 4.527 0.000 0.000 0.346 131 F C 0.490 176.289 175.800 -0.003 0.000 1.120 131 F CA -0.380 57.608 58.000 -0.020 0.000 1.033 131 F CB 2.155 41.148 39.000 -0.013 0.000 1.126 131 F HN 0.438 nan 8.300 nan 0.000 0.462 132 S N 0.877 116.660 115.700 0.138 0.000 2.596 132 S HA 0.619 5.089 4.470 0.000 0.000 0.270 132 S C -1.827 172.820 174.600 0.078 0.000 1.155 132 S CA -0.851 57.410 58.200 0.103 0.000 0.827 132 S CB 2.349 65.585 63.200 0.061 0.000 1.130 132 S HN 0.499 nan 8.310 nan 0.000 0.467 133 D N 1.153 121.620 120.400 0.111 0.000 2.472 133 D HA 0.395 5.035 4.640 0.000 0.000 0.248 133 D C -2.386 173.984 176.300 0.116 0.000 1.271 133 D CA -1.596 52.478 54.000 0.123 0.000 0.888 133 D CB 1.461 42.410 40.800 0.249 0.000 1.337 133 D HN 0.303 nan 8.370 nan 0.000 0.526 134 P HA 0.042 nan 4.420 nan 0.000 0.255 134 P C 1.168 178.508 177.300 0.066 0.000 1.427 134 P CA -0.180 62.962 63.100 0.071 0.000 0.863 134 P CB 0.569 32.299 31.700 0.049 0.000 1.444 135 V N 0.501 120.460 119.914 0.075 0.000 3.078 135 V HA -0.173 3.947 4.120 0.000 0.000 0.265 135 V C 2.322 178.442 176.094 0.044 0.000 1.122 135 V CA 1.726 64.064 62.300 0.064 0.000 1.141 135 V CB -1.053 30.821 31.823 0.084 0.000 0.735 135 V HN 0.162 nan 8.190 nan 0.000 0.498 136 A N -0.248 122.605 122.820 0.055 0.000 1.978 136 A HA -0.192 4.128 4.320 0.000 0.000 0.220 136 A C 2.079 179.683 177.584 0.033 0.000 1.170 136 A CA 1.935 53.998 52.037 0.044 0.000 0.636 136 A CB -0.477 18.571 19.000 0.080 0.000 0.810 136 A HN 0.571 nan 8.150 nan 0.000 0.448 137 L N -1.418 119.830 121.223 0.040 0.000 2.191 137 L HA -0.132 4.208 4.340 0.000 0.000 0.212 137 L C 2.341 179.232 176.870 0.035 0.000 1.103 137 L CA 1.131 55.993 54.840 0.035 0.000 0.769 137 L CB -0.339 41.742 42.059 0.038 0.000 0.908 137 L HN 0.432 nan 8.230 nan 0.000 0.438 138 M N -1.085 118.538 119.600 0.038 0.000 2.494 138 M HA 0.161 4.641 4.480 0.000 0.000 0.232 138 M C 1.242 177.554 176.300 0.020 0.000 1.137 138 M CA 0.657 55.987 55.300 0.050 0.000 1.012 138 M CB 0.444 33.087 32.600 0.071 0.000 1.567 138 M HN 0.381 nan 8.290 nan 0.000 0.486 139 G N 1.101 109.897 108.800 -0.006 0.000 2.157 139 G HA2 -0.173 3.787 3.960 0.000 0.000 0.239 139 G HA3 -0.173 3.787 3.960 0.000 0.000 0.239 139 G C -0.095 174.746 174.900 -0.098 0.000 0.982 139 G CA -0.448 44.631 45.100 -0.035 0.000 0.650 139 G HN 0.346 nan 8.290 nan 0.000 0.527 140 I N 0.836 121.333 120.570 -0.121 0.000 2.493 140 I HA 0.580 4.750 4.170 0.000 0.000 0.298 140 I C 1.176 177.226 176.117 -0.112 0.000 0.998 140 I CA -0.793 60.368 61.300 -0.231 0.000 1.137 140 I CB 1.261 39.038 38.000 -0.370 0.000 1.310 140 I HN 0.121 nan 8.210 nan 0.000 0.445 141 G N 3.499 112.232 108.800 -0.111 0.000 3.458 141 G HA2 0.489 4.450 3.960 0.000 0.000 0.256 141 G HA3 0.489 4.450 3.960 0.000 0.000 0.256 141 G C 0.613 175.539 174.900 0.045 0.000 0.938 141 G CA 0.244 45.336 45.100 -0.015 0.000 1.890 141 G HN 1.165 nan 8.290 nan 0.000 0.639 142 G N -0.786 108.060 108.800 0.077 0.000 2.730 142 G HA2 0.144 4.104 3.960 0.000 0.000 0.686 142 G HA3 0.144 4.104 3.960 0.000 0.000 0.686 142 G C 0.207 175.305 174.900 0.330 0.000 1.343 142 G CA -0.434 44.743 45.100 0.129 0.000 0.826 142 G HN 1.551 nan 8.290 nan 0.000 0.582 143 V N -1.261 118.893 119.914 0.401 0.000 3.566 143 V HA 0.491 4.611 4.120 0.000 0.000 0.301 143 V C 1.618 177.861 176.094 0.248 0.000 1.105 143 V CA 1.401 63.908 62.300 0.345 0.000 1.142 143 V CB 0.588 32.545 31.823 0.224 0.000 1.107 143 V HN 0.893 nan 8.190 nan 0.000 0.481 144 E N -0.290 119.883 120.200 -0.045 0.000 2.150 144 E HA 0.002 4.352 4.350 0.000 0.000 0.193 144 E C 0.249 177.018 176.600 0.282 0.000 0.985 144 E CA 1.338 57.621 56.400 -0.195 0.000 0.814 144 E CB -0.171 29.532 29.700 0.006 0.000 0.752 144 E HN 0.783 nan 8.360 nan 0.000 0.466 145 Y N 0.530 120.970 120.300 0.233 0.000 2.402 145 Y HA 0.238 4.788 4.550 0.000 0.000 0.332 145 Y C -0.724 175.409 175.900 0.387 0.000 0.960 145 Y CA -1.078 57.174 58.100 0.253 0.000 1.228 145 Y CB 0.395 38.997 38.460 0.237 0.000 1.120 145 Y HN -0.082 nan 8.280 nan 0.000 0.491 146 H N 4.709 123.852 119.070 0.122 0.000 3.045 146 H HA 0.251 4.807 4.556 0.000 0.000 0.254 146 H C 1.201 176.599 175.328 0.116 0.000 1.747 146 H CA 0.462 56.675 56.048 0.275 0.000 1.444 146 H CB 0.153 29.997 29.762 0.136 0.000 1.778 146 H HN 0.977 nan 8.280 nan 0.000 0.544 147 G N 1.307 109.985 108.800 -0.202 0.000 2.650 147 G HA2 -0.199 3.761 3.960 0.000 0.000 0.214 147 G HA3 -0.199 3.761 3.960 0.000 0.000 0.214 147 G C 0.970 175.377 174.900 -0.822 0.000 1.136 147 G CA 0.159 44.812 45.100 -0.744 0.000 0.789 147 G HN 0.581 nan 8.290 nan 0.000 0.536 148 H N 0.690 119.274 119.070 -0.811 0.000 2.290 148 H HA -0.059 4.498 4.556 0.000 0.000 0.298 148 H C 2.789 177.955 175.328 -0.269 0.000 1.087 148 H CA 1.849 57.628 56.048 -0.448 0.000 1.291 148 H CB -0.853 28.694 29.762 -0.359 0.000 1.369 148 H HN 0.210 nan 8.280 nan 0.000 0.492 149 T N -0.037 114.490 114.554 -0.046 0.000 2.788 149 T HA -0.169 4.181 4.350 0.000 0.000 0.268 149 T C 1.546 176.135 174.700 -0.185 0.000 1.044 149 T CA 1.420 63.475 62.100 -0.076 0.000 1.139 149 T CB -0.418 68.403 68.868 -0.078 0.000 0.867 149 T HN 0.426 nan 8.240 nan 0.000 0.454 150 W N 1.562 122.810 121.300 -0.087 0.000 2.409 150 W HA 0.055 4.715 4.660 0.000 0.000 0.299 150 W C 2.530 178.942 176.519 -0.179 0.000 1.203 150 W CA 0.270 57.556 57.345 -0.098 0.000 1.298 150 W CB -0.102 29.331 29.460 -0.045 0.000 1.127 150 W HN 0.154 nan 8.180 nan 0.000 0.528 151 E N -0.157 119.996 120.200 -0.079 0.000 2.122 151 E HA 0.011 4.361 4.350 0.000 0.000 0.190 151 E C 2.018 178.567 176.600 -0.086 0.000 0.977 151 E CA 0.957 57.259 56.400 -0.164 0.000 0.820 151 E CB -0.318 29.147 29.700 -0.392 0.000 0.770 151 E HN 0.362 nan 8.360 nan 0.000 0.462 152 L N -0.768 120.414 121.223 -0.068 0.000 2.609 152 L HA 0.282 4.623 4.340 0.000 0.000 0.230 152 L C 0.851 177.697 176.870 -0.040 0.000 1.087 152 L CA 0.213 55.032 54.840 -0.034 0.000 0.874 152 L CB 0.460 42.521 42.059 0.003 0.000 1.114 152 L HN 0.054 nan 8.230 nan 0.000 0.488 153 G N 0.929 109.692 108.800 -0.061 0.000 2.712 153 G HA2 -0.157 3.804 3.960 0.000 0.000 0.686 153 G HA3 -0.157 3.804 3.960 0.000 0.000 0.686 153 G C -2.282 172.571 174.900 -0.079 0.000 1.321 153 G CA -0.390 44.664 45.100 -0.077 0.000 0.813 153 G HN -0.047 nan 8.290 nan 0.000 0.599 154 P HA -0.102 nan 4.420 nan 0.000 0.217 154 P C 1.722 178.965 177.300 -0.095 0.000 1.150 154 P CA 1.224 64.266 63.100 -0.096 0.000 0.832 154 P CB 0.089 31.723 31.700 -0.109 0.000 0.787 155 R N -0.046 120.408 120.500 -0.077 0.000 2.075 155 R HA -0.085 4.255 4.340 0.000 0.000 0.232 155 R C 2.448 178.701 176.300 -0.079 0.000 1.126 155 R CA 1.279 57.335 56.100 -0.074 0.000 0.963 155 R CB -0.447 29.828 30.300 -0.042 0.000 0.858 155 R HN 0.052 nan 8.270 nan 0.000 0.435 156 K N 0.991 121.360 120.400 -0.052 0.000 2.097 156 K HA -0.014 4.306 4.320 0.000 0.000 0.205 156 K C 1.829 178.408 176.600 -0.035 0.000 1.050 156 K CA 1.386 57.654 56.287 -0.031 0.000 0.938 156 K CB -0.218 32.276 32.500 -0.010 0.000 0.718 156 K HN 0.143 nan 8.250 nan 0.000 0.442 157 A N 0.875 123.671 122.820 -0.040 0.000 1.877 157 A HA -0.183 4.137 4.320 0.000 0.000 0.216 157 A C 1.961 179.463 177.584 -0.136 0.000 1.186 157 A CA 1.871 53.902 52.037 -0.011 0.000 0.620 157 A CB -0.446 18.565 19.000 0.020 0.000 0.822 157 A HN 0.334 nan 8.150 nan 0.000 0.443 158 K N -0.630 119.599 120.400 -0.284 0.000 2.097 158 K HA -0.158 4.162 4.320 0.000 0.000 0.206 158 K C 2.123 178.309 176.600 -0.689 0.000 1.049 158 K CA 1.398 57.261 56.287 -0.707 0.000 0.933 158 K CB -0.116 31.899 32.500 -0.808 0.000 0.717 158 K HN 0.703 nan 8.250 nan 0.000 0.442 159 E N 1.288 121.316 120.200 -0.286 0.000 2.038 159 E HA -0.221 4.129 4.350 0.000 0.000 0.195 159 E C 2.025 178.613 176.600 -0.020 0.000 1.000 159 E CA 1.646 57.990 56.400 -0.094 0.000 0.803 159 E CB -0.120 29.568 29.700 -0.020 0.000 0.750 159 E HN 0.430 nan 8.360 nan 0.000 0.448 160 I N -1.465 119.101 120.570 -0.006 0.000 2.546 160 I HA -0.147 4.023 4.170 0.000 0.000 0.255 160 I C 2.064 178.229 176.117 0.079 0.000 1.163 160 I CA 0.920 62.258 61.300 0.063 0.000 1.457 160 I CB -0.169 37.893 38.000 0.103 0.000 1.092 160 I HN 0.065 nan 8.210 nan 0.000 0.434 161 L N -0.310 120.929 121.223 0.025 0.000 2.131 161 L HA -0.031 4.310 4.340 0.000 0.000 0.206 161 L C 2.443 179.433 176.870 0.200 0.000 1.087 161 L CA 0.832 55.714 54.840 0.071 0.000 0.767 161 L CB -0.566 41.486 42.059 -0.010 0.000 0.917 161 L HN 0.180 nan 8.230 nan 0.000 0.441 162 F N 0.388 120.359 119.950 0.035 0.000 2.234 162 F HA -0.144 4.383 4.527 0.000 0.000 0.299 162 F C 2.798 178.613 175.800 0.025 0.000 1.087 162 F CA 1.568 59.582 58.000 0.023 0.000 1.340 162 F CB -1.414 37.597 39.000 0.018 0.000 1.031 162 F HN 0.223 nan 8.300 nan 0.000 0.500 163 T N -4.296 110.390 114.554 0.220 0.000 3.023 163 T HA 0.368 4.718 4.350 0.000 0.000 0.249 163 T C 1.814 176.574 174.700 0.100 0.000 1.050 163 T CA 0.676 62.857 62.100 0.135 0.000 1.088 163 T CB 0.000 68.934 68.868 0.110 0.000 0.946 163 T HN 0.356 nan 8.240 nan 0.000 0.480 164 G N 2.837 111.699 108.800 0.104 0.000 2.143 164 G HA2 -0.313 3.647 3.960 0.000 0.000 0.248 164 G HA3 -0.313 3.647 3.960 0.000 0.000 0.248 164 G C 0.153 175.096 174.900 0.072 0.000 0.991 164 G CA 0.295 45.446 45.100 0.085 0.000 0.689 164 G HN 1.048 nan 8.290 nan 0.000 0.522 165 R N -0.265 120.280 120.500 0.074 0.000 2.583 165 R HA 0.775 5.115 4.340 0.000 0.000 0.268 165 R C 0.449 176.793 176.300 0.073 0.000 1.101 165 R CA -0.016 56.123 56.100 0.065 0.000 1.180 165 R CB 0.824 31.161 30.300 0.062 0.000 1.128 165 R HN 0.855 nan 8.270 nan 0.000 0.568 166 A N 2.405 125.264 122.820 0.065 0.000 2.304 166 A HA 0.449 4.769 4.320 0.000 0.000 0.301 166 A C -0.299 177.343 177.584 0.098 0.000 1.132 166 A CA -0.961 51.123 52.037 0.079 0.000 0.819 166 A CB 0.585 19.614 19.000 0.049 0.000 1.094 166 A HN 0.628 nan 8.150 nan 0.000 0.492 167 L N 2.096 123.406 121.223 0.146 0.000 2.307 167 L HA 0.389 4.729 4.340 0.000 0.000 0.282 167 L C 1.133 178.119 176.870 0.193 0.000 1.051 167 L CA -0.645 54.289 54.840 0.156 0.000 0.804 167 L CB 1.653 43.815 42.059 0.171 0.000 1.197 167 L HN 0.949 nan 8.230 nan 0.000 0.431 168 T N -0.574 114.063 114.554 0.139 0.000 2.813 168 T HA 0.253 4.603 4.350 0.000 0.000 0.297 168 T C 1.279 176.098 174.700 0.199 0.000 1.036 168 T CA -0.068 62.111 62.100 0.131 0.000 1.044 168 T CB 1.395 70.312 68.868 0.082 0.000 0.993 168 T HN 0.655 nan 8.240 nan 0.000 0.535 169 A N 0.885 123.817 122.820 0.186 0.000 1.908 169 A HA 0.038 4.358 4.320 0.000 0.000 0.218 169 A C 2.642 180.308 177.584 0.137 0.000 1.181 169 A CA 2.213 54.389 52.037 0.231 0.000 0.627 169 A CB -1.831 17.260 19.000 0.152 0.000 0.818 169 A HN 1.171 nan 8.150 nan 0.000 0.445 170 E N 0.115 120.369 120.200 0.090 0.000 2.106 170 E HA -0.203 4.147 4.350 0.000 0.000 0.192 170 E C 1.762 178.392 176.600 0.050 0.000 0.984 170 E CA 1.389 57.824 56.400 0.058 0.000 0.806 170 E CB -0.760 28.966 29.700 0.044 0.000 0.750 170 E HN 0.850 nan 8.360 nan 0.000 0.458 171 E N -0.173 120.064 120.200 0.062 0.000 2.110 171 E HA -0.039 4.311 4.350 0.000 0.000 0.193 171 E C 2.472 179.089 176.600 0.030 0.000 0.988 171 E CA 0.862 57.291 56.400 0.048 0.000 0.804 171 E CB -0.162 29.574 29.700 0.060 0.000 0.745 171 E HN 0.544 nan 8.360 nan 0.000 0.458 172 A N 1.459 124.298 122.820 0.033 0.000 1.930 172 A HA -0.193 4.127 4.320 0.000 0.000 0.217 172 A C 2.108 179.662 177.584 -0.050 0.000 1.175 172 A CA 1.053 53.057 52.037 -0.055 0.000 0.627 172 A CB -0.269 18.600 19.000 -0.217 0.000 0.815 172 A HN 0.113 nan 8.150 nan 0.000 0.443 173 E N 0.538 120.733 120.200 -0.008 0.000 2.077 173 E HA -0.196 4.154 4.350 0.000 0.000 0.193 173 E C 2.116 178.711 176.600 -0.007 0.000 0.989 173 E CA 1.049 57.446 56.400 -0.005 0.000 0.800 173 E CB -0.220 29.490 29.700 0.016 0.000 0.746 173 E HN 0.621 nan 8.360 nan 0.000 0.452 174 R N -0.269 120.231 120.500 -0.000 0.000 2.148 174 R HA -0.073 4.267 4.340 0.000 0.000 0.227 174 R C 2.367 178.661 176.300 -0.009 0.000 1.103 174 R CA 1.588 57.687 56.100 -0.001 0.000 0.983 174 R CB -0.355 29.948 30.300 0.005 0.000 0.874 174 R HN 0.237 nan 8.270 nan 0.000 0.451 175 T N -3.373 111.171 114.554 -0.017 0.000 3.100 175 T HA 0.147 4.497 4.350 0.000 0.000 0.253 175 T C 1.412 176.095 174.700 -0.029 0.000 1.118 175 T CA 0.672 62.758 62.100 -0.024 0.000 1.058 175 T CB 0.600 69.451 68.868 -0.028 0.000 0.953 175 T HN 0.389 nan 8.240 nan 0.000 0.515 176 G N 1.165 109.947 108.800 -0.029 0.000 2.176 176 G HA2 -0.336 3.624 3.960 0.000 0.000 0.253 176 G HA3 -0.336 3.624 3.960 0.000 0.000 0.253 176 G C 0.640 175.515 174.900 -0.042 0.000 0.979 176 G CA 0.504 45.587 45.100 -0.030 0.000 0.641 176 G HN 0.544 nan 8.290 nan 0.000 0.530 177 M N 0.011 119.574 119.600 -0.062 0.000 2.200 177 M HA 0.247 4.727 4.480 0.000 0.000 0.265 177 M C 0.610 176.861 176.300 -0.082 0.000 1.066 177 M CA 1.469 56.721 55.300 -0.079 0.000 1.127 177 M CB 0.187 32.717 32.600 -0.117 0.000 1.379 177 M HN 0.052 nan 8.290 nan 0.000 0.420 178 V N 1.696 121.558 119.914 -0.086 0.000 2.398 178 V HA 0.127 4.247 4.120 0.000 0.000 0.286 178 V C 0.252 176.338 176.094 -0.013 0.000 1.026 178 V CA -0.453 61.819 62.300 -0.047 0.000 0.868 178 V CB 1.463 33.266 31.823 -0.034 0.000 0.982 178 V HN 0.373 nan 8.190 nan 0.000 0.443 179 N N 2.792 121.493 118.700 0.000 0.000 2.171 179 N HA 0.044 4.784 4.740 0.000 0.000 0.184 179 N C 0.761 176.275 175.510 0.008 0.000 1.021 179 N CA 0.990 54.042 53.050 0.004 0.000 0.854 179 N CB 0.168 38.660 38.487 0.007 0.000 0.994 179 N HN 0.568 nan 8.380 nan 0.000 0.426 180 R N 0.015 120.524 120.500 0.015 0.000 2.604 180 R HA 0.406 4.746 4.340 0.000 0.000 0.270 180 R C -2.013 174.304 176.300 0.027 0.000 1.052 180 R CA -0.450 55.660 56.100 0.017 0.000 0.902 180 R CB 1.525 31.832 30.300 0.013 0.000 1.233 180 R HN -0.185 nan 8.270 nan 0.000 0.455 181 V N 4.710 124.641 119.914 0.029 0.000 2.435 181 V HA 0.515 4.635 4.120 0.000 0.000 0.290 181 V C -0.034 176.075 176.094 0.024 0.000 1.030 181 V CA -0.511 61.810 62.300 0.036 0.000 0.881 181 V CB 1.515 33.363 31.823 0.042 0.000 0.983 181 V HN 0.570 nan 8.190 nan 0.000 0.445 182 V N 2.165 122.091 119.914 0.021 0.000 3.040 182 V HA 0.987 5.107 4.120 0.000 0.000 0.312 182 V C 0.163 176.263 176.094 0.009 0.000 1.115 182 V CA -1.042 61.266 62.300 0.012 0.000 0.998 182 V CB 1.797 33.625 31.823 0.008 0.000 1.042 182 V HN 1.103 nan 8.190 nan 0.000 0.433 183 A N 1.833 124.656 122.820 0.005 0.000 2.540 183 A HA 0.399 4.719 4.320 0.000 0.000 0.239 183 A C 1.278 178.861 177.584 -0.001 0.000 1.061 183 A CA 0.596 52.634 52.037 0.002 0.000 0.758 183 A CB 0.003 19.003 19.000 0.001 0.000 0.991 183 A HN 1.213 nan 8.150 nan 0.000 0.502 184 R N 1.617 122.114 120.500 -0.005 0.000 2.113 184 R HA -0.214 4.126 4.340 0.000 0.000 0.244 184 R C 1.277 177.571 176.300 -0.010 0.000 1.142 184 R CA 2.806 58.900 56.100 -0.010 0.000 0.953 184 R CB -0.435 29.855 30.300 -0.016 0.000 0.860 184 R HN 0.894 nan 8.270 nan 0.000 0.438 185 D N -0.725 119.669 120.400 -0.009 0.000 2.348 185 D HA -0.113 4.527 4.640 0.000 0.000 0.216 185 D C 0.733 177.028 176.300 -0.008 0.000 0.970 185 D CA 0.950 54.944 54.000 -0.010 0.000 0.889 185 D CB -0.174 40.620 40.800 -0.010 0.000 0.912 185 D HN 0.574 nan 8.370 nan 0.000 0.524 186 E N -0.793 119.403 120.200 -0.006 0.000 2.498 186 E HA 0.109 4.459 4.350 0.000 0.000 0.203 186 E C 1.554 178.151 176.600 -0.005 0.000 1.013 186 E CA -0.345 56.052 56.400 -0.005 0.000 0.927 186 E CB 0.275 29.973 29.700 -0.003 0.000 1.012 186 E HN 0.068 nan 8.360 nan 0.000 0.482 187 L N 1.655 122.875 121.223 -0.004 0.000 2.012 187 L HA -0.216 4.124 4.340 0.000 0.000 0.210 187 L C 1.539 178.407 176.870 -0.003 0.000 1.073 187 L CA 1.998 56.837 54.840 -0.002 0.000 0.748 187 L CB -0.210 41.848 42.059 -0.001 0.000 0.891 187 L HN 0.002 nan 8.230 nan 0.000 0.431 188 D N -0.446 119.950 120.400 -0.006 0.000 2.117 188 D HA -0.102 4.538 4.640 0.000 0.000 0.198 188 D C 2.168 178.460 176.300 -0.013 0.000 0.982 188 D CA 1.469 55.463 54.000 -0.010 0.000 0.828 188 D CB -0.099 40.693 40.800 -0.012 0.000 0.967 188 D HN 0.503 nan 8.370 nan 0.000 0.464 189 A N 0.794 123.606 122.820 -0.012 0.000 1.877 189 A HA -0.206 4.114 4.320 0.000 0.000 0.216 189 A C 2.109 179.687 177.584 -0.011 0.000 1.186 189 A CA 1.322 53.351 52.037 -0.013 0.000 0.620 189 A CB -0.559 18.434 19.000 -0.011 0.000 0.822 189 A HN 0.208 nan 8.150 nan 0.000 0.443 190 Q N -0.983 118.812 119.800 -0.008 0.000 2.167 190 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 190 Q C 2.131 178.127 176.000 -0.007 0.000 0.970 190 Q CA 1.736 57.535 55.803 -0.006 0.000 0.855 190 Q CB -0.337 28.400 28.738 -0.002 0.000 0.911 190 Q HN 0.679 nan 8.270 nan 0.000 0.438 191 T N 0.705 115.254 114.554 -0.008 0.000 2.746 191 T HA -0.164 4.186 4.350 0.000 0.000 0.267 191 T C 1.753 176.443 174.700 -0.017 0.000 1.039 191 T CA 1.296 63.390 62.100 -0.010 0.000 1.142 191 T CB -0.141 68.721 68.868 -0.009 0.000 0.866 191 T HN 0.237 nan 8.240 nan 0.000 0.444 192 R N 0.896 121.383 120.500 -0.022 0.000 2.075 192 R HA -0.066 4.274 4.340 0.000 0.000 0.232 192 R C 2.473 178.760 176.300 -0.022 0.000 1.126 192 R CA 1.562 57.645 56.100 -0.028 0.000 0.963 192 R CB -0.125 30.156 30.300 -0.031 0.000 0.858 192 R HN 0.512 nan 8.270 nan 0.000 0.435 193 E N 0.143 120.333 120.200 -0.017 0.000 2.077 193 E HA -0.231 4.119 4.350 0.000 0.000 0.193 193 E C 1.897 178.491 176.600 -0.011 0.000 0.989 193 E CA 1.264 57.656 56.400 -0.013 0.000 0.800 193 E CB -0.086 29.608 29.700 -0.010 0.000 0.746 193 E HN 0.284 nan 8.360 nan 0.000 0.452 194 L N 0.943 122.160 121.223 -0.010 0.000 2.046 194 L HA -0.080 4.261 4.340 0.000 0.000 0.208 194 L C 2.297 179.161 176.870 -0.009 0.000 1.077 194 L CA 2.239 57.075 54.840 -0.007 0.000 0.747 194 L CB -0.793 41.263 42.059 -0.004 0.000 0.896 194 L HN 0.187 nan 8.230 nan 0.000 0.432 195 A N -0.757 122.054 122.820 -0.015 0.000 1.902 195 A HA -0.226 4.094 4.320 0.000 0.000 0.217 195 A C 2.153 179.725 177.584 -0.019 0.000 1.181 195 A CA 1.832 53.857 52.037 -0.019 0.000 0.623 195 A CB -0.641 18.339 19.000 -0.033 0.000 0.818 195 A HN 0.626 nan 8.150 nan 0.000 0.443 196 E N -0.894 119.295 120.200 -0.019 0.000 2.077 196 E HA -0.269 4.081 4.350 0.000 0.000 0.193 196 E C 2.242 178.836 176.600 -0.011 0.000 0.989 196 E CA 1.437 57.827 56.400 -0.017 0.000 0.800 196 E CB -0.164 29.526 29.700 -0.017 0.000 0.746 196 E HN 0.757 nan 8.360 nan 0.000 0.452 197 Q N 1.404 121.199 119.800 -0.008 0.000 2.050 197 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 197 Q C 1.921 177.919 176.000 -0.003 0.000 0.980 197 Q CA 1.569 57.369 55.803 -0.005 0.000 0.840 197 Q CB -0.320 28.416 28.738 -0.004 0.000 0.898 197 Q HN 0.325 nan 8.270 nan 0.000 0.424 198 I N 0.532 121.099 120.570 -0.004 0.000 2.286 198 I HA -0.234 3.937 4.170 0.000 0.000 0.248 198 I C 2.151 178.268 176.117 0.000 0.000 1.115 198 I CA 0.996 62.295 61.300 -0.001 0.000 1.392 198 I CB -0.511 37.489 38.000 -0.000 0.000 1.065 198 I HN 0.363 nan 8.210 nan 0.000 0.418 199 A N 0.538 123.356 122.820 -0.003 0.000 2.172 199 A HA -0.154 4.166 4.320 0.000 0.000 0.216 199 A C 2.254 179.840 177.584 0.003 0.000 1.154 199 A CA 1.768 53.805 52.037 -0.001 0.000 0.701 199 A CB -0.980 18.016 19.000 -0.008 0.000 0.789 199 A HN 0.550 nan 8.150 nan 0.000 0.465 200 T N -3.036 111.519 114.554 0.002 0.000 3.085 200 T HA 0.192 4.542 4.350 0.000 0.000 0.263 200 T C 0.865 175.570 174.700 0.009 0.000 1.127 200 T CA 0.108 62.210 62.100 0.005 0.000 1.103 200 T CB -0.340 68.529 68.868 0.002 0.000 0.921 200 T HN 0.194 nan 8.240 nan 0.000 0.510 201 M N 2.093 121.699 119.600 0.010 0.000 2.247 201 M HA 0.386 4.866 4.480 0.000 0.000 0.326 201 M C -2.529 173.785 176.300 0.024 0.000 1.134 201 M CA -2.720 52.589 55.300 0.014 0.000 1.136 201 M CB 0.128 32.734 32.600 0.009 0.000 1.454 201 M HN -0.110 nan 8.290 nan 0.000 0.467 202 P HA 0.145 nan 4.420 nan 0.000 0.267 202 P C -2.072 175.269 177.300 0.068 0.000 1.209 202 P CA -0.837 62.296 63.100 0.055 0.000 0.763 202 P CB -0.157 31.584 31.700 0.069 0.000 0.816 203 P HA -0.167 nan 4.420 nan 0.000 0.218 203 P C 1.147 178.523 177.300 0.126 0.000 1.148 203 P CA 1.019 64.172 63.100 0.088 0.000 0.822 203 P CB -0.203 31.552 31.700 0.092 0.000 0.784 204 F N 0.301 120.258 119.950 0.012 0.000 2.367 204 F HA 0.078 4.605 4.527 0.000 0.000 0.298 204 F C 2.112 177.918 175.800 0.010 0.000 1.094 204 F CA 0.805 58.812 58.000 0.012 0.000 1.409 204 F CB -0.687 38.319 39.000 0.009 0.000 1.064 204 F HN -0.152 nan 8.300 nan 0.000 0.528 205 A N 0.517 123.324 122.820 -0.021 0.000 1.898 205 A HA -0.098 4.223 4.320 0.000 0.000 0.216 205 A C 2.260 179.770 177.584 -0.123 0.000 1.181 205 A CA 1.606 53.587 52.037 -0.094 0.000 0.620 205 A CB -1.067 17.929 19.000 -0.006 0.000 0.819 205 A HN 0.425 nan 8.150 nan 0.000 0.442 206 L N -0.876 120.306 121.223 -0.068 0.000 2.042 206 L HA -0.212 4.128 4.340 0.000 0.000 0.210 206 L C 2.787 179.604 176.870 -0.089 0.000 1.076 206 L CA 1.904 56.711 54.840 -0.056 0.000 0.749 206 L CB -0.536 41.516 42.059 -0.013 0.000 0.893 206 L HN 0.488 nan 8.230 nan 0.000 0.432 207 R N -0.190 120.237 120.500 -0.123 0.000 2.083 207 R HA -0.197 4.143 4.340 0.000 0.000 0.237 207 R C 2.368 178.533 176.300 -0.225 0.000 1.137 207 R CA 1.548 57.562 56.100 -0.143 0.000 0.951 207 R CB -0.043 30.183 30.300 -0.123 0.000 0.851 207 R HN 0.337 nan 8.270 nan 0.000 0.434 208 Q N -0.161 119.402 119.800 -0.394 0.000 2.187 208 Q HA 0.005 4.345 4.340 0.000 0.000 0.199 208 Q C 2.026 177.916 176.000 -0.183 0.000 0.957 208 Q CA 1.317 56.914 55.803 -0.343 0.000 0.857 208 Q CB -0.176 28.252 28.738 -0.517 0.000 0.929 208 Q HN 0.451 nan 8.270 nan 0.000 0.453 209 A N 1.665 124.396 122.820 -0.149 0.000 1.865 209 A HA -0.241 4.079 4.320 0.000 0.000 0.217 209 A C 2.178 179.718 177.584 -0.073 0.000 1.191 209 A CA 1.962 53.945 52.037 -0.090 0.000 0.623 209 A CB -0.495 18.465 19.000 -0.068 0.000 0.826 209 A HN 0.320 nan 8.150 nan 0.000 0.444 210 K N -0.483 119.876 120.400 -0.068 0.000 2.032 210 K HA -0.254 4.066 4.320 0.000 0.000 0.209 210 K C 2.293 178.858 176.600 -0.058 0.000 1.048 210 K CA 1.944 58.202 56.287 -0.049 0.000 0.927 210 K CB -0.181 32.303 32.500 -0.027 0.000 0.712 210 K HN 0.363 nan 8.250 nan 0.000 0.441 211 R N 0.483 120.940 120.500 -0.071 0.000 2.081 211 R HA -0.086 4.254 4.340 0.000 0.000 0.235 211 R C 1.993 178.256 176.300 -0.063 0.000 1.131 211 R CA 1.696 57.757 56.100 -0.065 0.000 0.960 211 R CB -0.654 29.601 30.300 -0.076 0.000 0.856 211 R HN 0.298 nan 8.270 nan 0.000 0.436 212 A N 0.016 122.796 122.820 -0.068 0.000 1.883 212 A HA -0.140 4.180 4.320 0.000 0.000 0.217 212 A C 2.316 179.869 177.584 -0.052 0.000 1.186 212 A CA 1.994 53.998 52.037 -0.055 0.000 0.624 212 A CB -0.779 18.189 19.000 -0.053 0.000 0.822 212 A HN 0.221 nan 8.150 nan 0.000 0.444 213 V N 0.547 120.425 119.914 -0.060 0.000 2.323 213 V HA -0.203 3.918 4.120 0.000 0.000 0.244 213 V C 2.250 178.286 176.094 -0.097 0.000 1.041 213 V CA 2.063 64.322 62.300 -0.069 0.000 1.025 213 V CB -1.001 30.781 31.823 -0.069 0.000 0.656 213 V HN 0.524 nan 8.190 nan 0.000 0.451 214 N N 0.158 118.797 118.700 -0.102 0.000 2.244 214 N HA -0.179 4.561 4.740 0.000 0.000 0.183 214 N C 1.867 177.317 175.510 -0.101 0.000 1.016 214 N CA 1.344 54.314 53.050 -0.133 0.000 0.866 214 N CB -0.343 38.085 38.487 -0.099 0.000 0.980 214 N HN 0.558 nan 8.380 nan 0.000 0.430 215 Q N 0.373 120.134 119.800 -0.065 0.000 2.172 215 Q HA 0.040 4.380 4.340 0.000 0.000 0.200 215 Q C 1.614 177.596 176.000 -0.031 0.000 0.964 215 Q CA 1.450 57.228 55.803 -0.042 0.000 0.855 215 Q CB -0.540 28.178 28.738 -0.034 0.000 0.918 215 Q HN 0.199 nan 8.270 nan 0.000 0.444 216 T N 1.095 115.627 114.554 -0.036 0.000 2.684 216 T HA -0.148 4.202 4.350 0.000 0.000 0.267 216 T C 1.673 176.368 174.700 -0.008 0.000 1.036 216 T CA 1.537 63.628 62.100 -0.015 0.000 1.148 216 T CB -0.365 68.493 68.868 -0.017 0.000 0.863 216 T HN 0.246 nan 8.240 nan 0.000 0.436 217 L N 0.906 122.087 121.223 -0.071 0.000 2.043 217 L HA -0.174 4.166 4.340 0.000 0.000 0.212 217 L C 2.540 179.379 176.870 -0.052 0.000 1.075 217 L CA 1.362 56.120 54.840 -0.137 0.000 0.752 217 L CB -0.558 41.244 42.059 -0.429 0.000 0.891 217 L HN 0.225 nan 8.230 nan 0.000 0.432 218 D N -0.685 119.706 120.400 -0.016 0.000 2.144 218 D HA -0.131 4.509 4.640 0.000 0.000 0.200 218 D C 2.308 178.654 176.300 0.077 0.000 0.978 218 D CA 1.065 55.103 54.000 0.064 0.000 0.833 218 D CB -0.045 40.784 40.800 0.048 0.000 0.961 218 D HN 0.146 nan 8.370 nan 0.000 0.470 219 V N 1.070 121.017 119.914 0.053 0.000 2.427 219 V HA -0.217 3.903 4.120 0.000 0.000 0.248 219 V C 2.334 178.490 176.094 0.103 0.000 1.051 219 V CA 1.412 63.749 62.300 0.062 0.000 1.048 219 V CB -0.466 31.380 31.823 0.038 0.000 0.666 219 V HN 0.188 nan 8.190 nan 0.000 0.456 220 Q N -0.195 119.689 119.800 0.141 0.000 2.364 220 Q HA 0.022 4.362 4.340 0.000 0.000 0.209 220 Q C 1.686 177.891 176.000 0.342 0.000 0.977 220 Q CA 1.023 56.966 55.803 0.233 0.000 0.885 220 Q CB 0.059 28.994 28.738 0.330 0.000 0.941 220 Q HN 0.774 nan 8.270 nan 0.000 0.464 221 G N -0.721 108.260 108.800 0.301 0.000 2.183 221 G HA2 -0.254 3.707 3.960 0.000 0.000 0.168 221 G HA3 -0.254 3.707 3.960 0.000 0.000 0.168 221 G C 0.226 175.311 174.900 0.308 0.000 1.008 221 G CA -0.038 45.246 45.100 0.306 0.000 0.677 221 G HN 0.344 nan 8.290 nan 0.000 0.498 222 F N 0.805 120.687 119.950 -0.112 0.000 2.046 222 F HA -0.048 4.479 4.527 0.000 0.000 0.297 222 F C 2.308 177.976 175.800 -0.220 0.000 1.123 222 F CA 2.584 60.251 58.000 -0.554 0.000 1.199 222 F CB -0.467 37.966 39.000 -0.946 0.000 0.972 222 F HN 0.264 nan 8.300 nan 0.000 0.474 223 Y N 0.610 120.805 120.300 -0.176 0.000 2.081 223 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 223 Y C 2.406 178.189 175.900 -0.195 0.000 1.163 223 Y CA 2.179 60.154 58.100 -0.208 0.000 1.135 223 Y CB -0.924 37.497 38.460 -0.065 0.000 0.970 223 Y HN 0.127 nan 8.280 nan 0.000 0.498 224 A N 0.266 123.101 122.820 0.024 0.000 1.933 224 A HA -0.146 4.174 4.320 0.000 0.000 0.218 224 A C 2.361 179.887 177.584 -0.097 0.000 1.175 224 A CA 1.929 53.954 52.037 -0.020 0.000 0.628 224 A CB -1.475 17.581 19.000 0.092 0.000 0.814 224 A HN 0.640 nan 8.150 nan 0.000 0.444 225 A N -0.267 122.521 122.820 -0.053 0.000 1.929 225 A HA 0.020 4.341 4.320 0.000 0.000 0.216 225 A C 2.008 179.504 177.584 -0.146 0.000 1.176 225 A CA 1.370 53.402 52.037 -0.007 0.000 0.628 225 A CB -0.406 18.756 19.000 0.270 0.000 0.816 225 A HN 0.396 nan 8.150 nan 0.000 0.444 226 I N 0.102 120.432 120.570 -0.400 0.000 2.226 226 I HA -0.213 3.957 4.170 0.000 0.000 0.245 226 I C 2.535 178.478 176.117 -0.290 0.000 1.100 226 I CA 1.284 62.298 61.300 -0.478 0.000 1.374 226 I CB -1.232 36.239 38.000 -0.881 0.000 1.057 226 I HN 0.404 nan 8.210 nan 0.000 0.413 227 Q N -0.166 119.414 119.800 -0.366 0.000 2.079 227 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 227 Q C 2.413 178.375 176.000 -0.062 0.000 0.974 227 Q CA 1.528 57.177 55.803 -0.257 0.000 0.840 227 Q CB -0.579 27.950 28.738 -0.348 0.000 0.898 227 Q HN 0.375 nan 8.270 nan 0.000 0.430 228 S N 0.142 115.798 115.700 -0.073 0.000 2.356 228 S HA -0.106 4.364 4.470 0.000 0.000 0.223 228 S C 2.036 176.635 174.600 -0.001 0.000 1.032 228 S CA 1.260 59.445 58.200 -0.025 0.000 1.005 228 S CB -0.044 63.133 63.200 -0.038 0.000 0.867 228 S HN 0.198 nan 8.310 nan 0.000 0.449 229 V N 1.423 121.327 119.914 -0.017 0.000 2.626 229 V HA -0.058 4.062 4.120 0.000 0.000 0.252 229 V C 1.913 178.070 176.094 0.105 0.000 1.067 229 V CA 1.644 63.942 62.300 -0.003 0.000 1.081 229 V CB -0.948 30.834 31.823 -0.069 0.000 0.686 229 V HN 0.587 nan 8.190 nan 0.000 0.468 230 F N 1.820 121.757 119.950 -0.020 0.000 2.120 230 F HA -0.248 4.279 4.527 0.000 0.000 0.300 230 F C 2.203 178.045 175.800 0.070 0.000 1.095 230 F CA 2.123 60.134 58.000 0.019 0.000 1.249 230 F CB -0.244 38.736 39.000 -0.034 0.000 0.995 230 F HN 0.242 nan 8.300 nan 0.000 0.480 231 D N 0.441 120.922 120.400 0.135 0.000 2.144 231 D HA -0.169 4.471 4.640 0.000 0.000 0.200 231 D C 2.477 178.766 176.300 -0.019 0.000 0.978 231 D CA 1.673 55.695 54.000 0.037 0.000 0.833 231 D CB -0.395 40.447 40.800 0.070 0.000 0.961 231 D HN 0.372 nan 8.370 nan 0.000 0.470 232 I N 0.534 121.100 120.570 -0.006 0.000 2.179 232 I HA -0.304 3.866 4.170 0.000 0.000 0.242 232 I C 2.458 178.550 176.117 -0.042 0.000 1.088 232 I CA 1.145 62.428 61.300 -0.029 0.000 1.357 232 I CB -0.311 37.665 38.000 -0.040 0.000 1.051 232 I HN 0.055 nan 8.210 nan 0.000 0.409 233 H N 0.930 119.923 119.070 -0.129 0.000 2.319 233 H HA -0.222 4.334 4.556 0.000 0.000 0.297 233 H C 2.263 177.453 175.328 -0.230 0.000 1.097 233 H CA 1.840 57.785 56.048 -0.172 0.000 1.285 233 H CB 0.126 29.790 29.762 -0.165 0.000 1.368 233 H HN 0.215 nan 8.280 nan 0.000 0.495 234 Q N -0.329 119.408 119.800 -0.105 0.000 2.170 234 Q HA -0.119 4.221 4.340 0.000 0.000 0.203 234 Q C 2.512 178.468 176.000 -0.073 0.000 0.976 234 Q CA 1.721 57.477 55.803 -0.077 0.000 0.858 234 Q CB -0.737 27.923 28.738 -0.130 0.000 0.907 234 Q HN 0.780 nan 8.270 nan 0.000 0.433 235 T N -2.389 112.112 114.554 -0.088 0.000 2.881 235 T HA -0.088 4.262 4.350 0.000 0.000 0.270 235 T C 1.918 176.555 174.700 -0.105 0.000 1.068 235 T CA 1.318 63.377 62.100 -0.070 0.000 1.131 235 T CB -0.522 68.313 68.868 -0.055 0.000 0.871 235 T HN 0.311 nan 8.240 nan 0.000 0.479 236 G N 0.801 109.476 108.800 -0.208 0.000 2.421 236 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 236 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 236 G C 1.575 176.336 174.900 -0.231 0.000 1.171 236 G CA 0.640 45.577 45.100 -0.272 0.000 0.775 236 G HN 0.557 nan 8.290 nan 0.000 0.543 237 H N 0.778 119.753 119.070 -0.159 0.000 2.357 237 H HA -0.051 4.506 4.556 0.000 0.000 0.301 237 H C 2.898 178.185 175.328 -0.068 0.000 1.082 237 H CA 1.170 57.153 56.048 -0.109 0.000 1.342 237 H CB -0.818 28.884 29.762 -0.099 0.000 1.389 237 H HN 0.350 nan 8.280 nan 0.000 0.511 238 G N 0.864 109.698 108.800 0.057 0.000 2.476 238 G HA2 -0.374 3.586 3.960 0.000 0.000 0.218 238 G HA3 -0.374 3.586 3.960 0.000 0.000 0.218 238 G C 1.823 176.731 174.900 0.013 0.000 1.164 238 G CA 1.198 46.313 45.100 0.025 0.000 0.768 238 G HN 0.405 nan 8.290 nan 0.000 0.560 239 N N 0.942 119.638 118.700 -0.007 0.000 2.106 239 N HA 0.020 4.760 4.740 0.000 0.000 0.188 239 N C 2.438 177.956 175.510 0.013 0.000 1.029 239 N CA 1.790 54.837 53.050 -0.006 0.000 0.848 239 N CB -0.429 38.044 38.487 -0.025 0.000 1.007 239 N HN 0.251 nan 8.380 nan 0.000 0.423 240 A N 0.677 123.509 122.820 0.021 0.000 1.883 240 A HA -0.121 4.199 4.320 0.000 0.000 0.217 240 A C 2.323 179.950 177.584 0.071 0.000 1.186 240 A CA 1.354 53.425 52.037 0.056 0.000 0.624 240 A CB -1.026 18.025 19.000 0.083 0.000 0.822 240 A HN 0.391 nan 8.150 nan 0.000 0.444 241 L N 0.386 121.642 121.223 0.056 0.000 2.046 241 L HA -0.203 4.138 4.340 0.000 0.000 0.208 241 L C 3.000 179.897 176.870 0.044 0.000 1.077 241 L CA 1.691 56.559 54.840 0.047 0.000 0.747 241 L CB -0.502 41.569 42.059 0.019 0.000 0.896 241 L HN 0.633 nan 8.230 nan 0.000 0.432 242 S N -1.424 114.295 115.700 0.032 0.000 2.447 242 S HA -0.083 4.387 4.470 0.000 0.000 0.233 242 S C 1.737 176.354 174.600 0.028 0.000 1.006 242 S CA 0.908 59.123 58.200 0.025 0.000 0.957 242 S CB -0.246 62.963 63.200 0.015 0.000 0.773 242 S HN 0.187 nan 8.310 nan 0.000 0.507 243 V N 1.497 121.432 119.914 0.035 0.000 2.949 243 V HA 0.133 4.253 4.120 0.000 0.000 0.245 243 V C 2.354 178.475 176.094 0.046 0.000 1.086 243 V CA 1.388 63.708 62.300 0.034 0.000 1.097 243 V CB 0.378 32.219 31.823 0.030 0.000 0.762 243 V HN 0.791 nan 8.190 nan 0.000 0.470 244 S N -1.940 113.804 115.700 0.072 0.000 2.679 244 S HA 0.342 4.812 4.470 0.000 0.000 0.258 244 S C 1.536 176.211 174.600 0.125 0.000 1.068 244 S CA 0.772 59.028 58.200 0.093 0.000 1.115 244 S CB 1.172 64.444 63.200 0.120 0.000 1.078 244 S HN 1.040 nan 8.310 nan 0.000 0.603 245 G N 0.885 109.758 108.800 0.122 0.000 2.168 245 G HA2 -0.279 3.681 3.960 0.000 0.000 0.263 245 G HA3 -0.279 3.681 3.960 0.000 0.000 0.263 245 G C -0.168 174.876 174.900 0.241 0.000 0.977 245 G CA 0.426 45.607 45.100 0.135 0.000 0.659 245 G HN 0.603 nan 8.290 nan 0.000 0.533 246 W N -0.175 121.129 121.300 0.007 0.000 2.706 246 W HA 0.522 5.182 4.660 0.000 0.000 0.346 246 W C -2.076 174.466 176.519 0.039 0.000 1.071 246 W CA -2.018 55.336 57.345 0.014 0.000 1.206 246 W CB 1.972 31.441 29.460 0.016 0.000 1.413 246 W HN -0.044 nan 8.180 nan 0.000 0.542 247 P HA -0.090 nan 4.420 nan 0.000 0.237 247 P C 0.041 177.434 177.300 0.155 0.000 1.178 247 P CA 1.041 64.058 63.100 -0.138 0.000 0.766 247 P CB 0.126 31.592 31.700 -0.391 0.000 0.876 248 V N -5.108 114.908 119.914 0.170 0.000 3.130 248 V HA 0.430 4.551 4.120 0.000 0.000 0.310 248 V C -0.028 176.219 176.094 0.255 0.000 1.158 248 V CA -1.495 60.937 62.300 0.221 0.000 1.029 248 V CB 1.546 33.517 31.823 0.247 0.000 1.057 248 V HN -0.260 nan 8.190 nan 0.000 0.436 249 L N 0.000 121.316 121.223 0.155 0.000 2.949 249 L HA 0.000 4.340 4.340 0.000 0.000 0.249 249 L CA 0.000 54.911 54.840 0.118 0.000 0.813 249 L CB 0.000 42.096 42.059 0.062 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502