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 1ub7_1_D DATA FIRST_RESID 2 DATA SEQUENCE SGILALGAYV PERVMTNADF EAYLDTSDEW IVTRTGIKER RVAAEDEYTS DATA SEQUENCE DLAFKAVEDL LRRHPGALEG VDAVIVATNT PDALFPDTAA LVQARFGLKA DATA SEQUENCE FAYDLLAGXP GWIYALAQAH ALVEAGLAQK VLAVGAEALS KIIDWNDRAT DATA SEQUENCE AVLFGDGGGA AVVGKVREGY GFRSFVLGAD GTGAKELYHA CVAPRLPDGT DATA SEQUENCE SMKNRLYMNG REVFKFAVRV MNTATLEAIE KAGLTPEDIR LFVPHQANLR DATA SEQUENCE IIDAARERLG LPWERVAVNV DRYGNTSTAS IPLALKEAVD AGRIREGDHV DATA SEQUENCE LLVSFGAGLT WAAAVLTWGG A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.772 174.600 0.287 0.000 1.055 2 S CA 0.000 58.367 58.200 0.278 0.000 1.107 2 S CB 0.000 63.376 63.200 0.294 0.000 0.593 3 G N -0.243 108.624 108.800 0.111 0.000 2.870 3 G HA2 0.684 4.644 3.960 -0.000 0.000 0.299 3 G HA3 0.684 4.644 3.960 -0.000 0.000 0.299 3 G C -1.621 173.196 174.900 -0.138 0.000 1.324 3 G CA -0.937 44.077 45.100 -0.143 0.000 0.808 3 G HN 0.869 nan 8.290 nan 0.000 0.535 4 I N 1.648 122.008 120.570 -0.351 0.000 2.304 4 I HA 0.228 4.397 4.170 -0.000 0.000 0.291 4 I C 0.753 176.640 176.117 -0.383 0.000 1.018 4 I CA -0.293 60.826 61.300 -0.301 0.000 1.260 4 I CB 1.497 39.274 38.000 -0.370 0.000 1.390 4 I HN 0.301 nan 8.210 nan 0.000 0.475 5 L N 6.214 127.277 121.223 -0.267 0.000 2.477 5 L HA 0.411 4.751 4.340 -0.000 0.000 0.220 5 L C 0.771 177.381 176.870 -0.434 0.000 1.106 5 L CA 0.170 54.830 54.840 -0.301 0.000 0.851 5 L CB -0.170 41.766 42.059 -0.205 0.000 0.994 5 L HN 0.682 nan 8.230 nan 0.000 0.462 6 A N 0.325 122.900 122.820 -0.408 0.000 2.605 6 A HA 0.716 5.036 4.320 -0.000 0.000 0.294 6 A C -1.980 175.520 177.584 -0.140 0.000 1.062 6 A CA -0.389 51.264 52.037 -0.641 0.000 0.682 6 A CB 2.039 20.720 19.000 -0.531 0.000 1.278 6 A HN -0.048 nan 8.150 nan 0.000 0.410 7 L N 0.361 121.653 121.223 0.115 0.000 2.472 7 L HA 0.927 5.267 4.340 -0.000 0.000 0.260 7 L C -0.170 176.860 176.870 0.266 0.000 0.963 7 L CA 0.716 55.712 54.840 0.260 0.000 0.829 7 L CB 2.218 44.496 42.059 0.365 0.000 1.348 7 L HN 1.670 nan 8.230 nan 0.000 0.408 8 G N 2.090 110.996 108.800 0.178 0.000 2.677 8 G HA2 0.944 4.903 3.960 -0.000 0.000 0.291 8 G HA3 0.944 4.903 3.960 -0.000 0.000 0.291 8 G C -2.081 172.865 174.900 0.076 0.000 1.435 8 G CA -0.094 45.081 45.100 0.125 0.000 0.826 8 G HN 1.141 nan 8.290 nan 0.000 0.491 9 A N -0.482 122.377 122.820 0.065 0.000 2.599 9 A HA 0.915 5.234 4.320 -0.000 0.000 0.290 9 A C -1.995 175.654 177.584 0.108 0.000 1.101 9 A CA -0.669 51.387 52.037 0.032 0.000 0.674 9 A CB 1.698 20.671 19.000 -0.044 0.000 1.277 9 A HN 2.181 nan 8.150 nan 0.000 0.419 10 Y N -0.462 119.777 120.300 -0.101 0.000 2.558 10 Y HA 0.563 5.113 4.550 -0.000 0.000 0.333 10 Y C -1.492 174.317 175.900 -0.153 0.000 1.125 10 Y CA -0.587 57.457 58.100 -0.093 0.000 1.039 10 Y CB 1.809 40.250 38.460 -0.032 0.000 1.331 10 Y HN 1.455 nan 8.280 nan 0.000 0.456 11 V N 2.203 121.527 119.914 -0.983 0.000 2.841 11 V HA 0.778 4.898 4.120 -0.000 0.000 0.310 11 V C -2.979 172.447 176.094 -1.114 0.000 1.090 11 V CA -2.702 59.095 62.300 -0.839 0.000 0.930 11 V CB 1.627 33.084 31.823 -0.610 0.000 1.014 11 V HN 0.668 nan 8.190 nan 0.000 0.425 12 P HA 0.095 nan 4.420 nan 0.000 0.270 12 P C 0.706 177.878 177.300 -0.213 0.000 1.221 12 P CA 0.129 63.039 63.100 -0.316 0.000 0.788 12 P CB 0.708 32.359 31.700 -0.082 0.000 0.904 13 E N 1.340 121.497 120.200 -0.072 0.000 2.076 13 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 13 E C 0.721 177.315 176.600 -0.009 0.000 0.979 13 E CA 0.183 56.567 56.400 -0.026 0.000 0.807 13 E CB 0.063 29.776 29.700 0.022 0.000 0.761 13 E HN 0.230 nan 8.360 nan 0.000 0.454 14 R N 1.484 121.981 120.500 -0.005 0.000 2.480 14 R HA 0.046 4.386 4.340 -0.000 0.000 0.303 14 R C -0.968 175.344 176.300 0.020 0.000 0.985 14 R CA -0.170 55.930 56.100 0.000 0.000 1.051 14 R CB 0.473 30.767 30.300 -0.011 0.000 0.935 14 R HN -0.073 nan 8.270 nan 0.000 0.410 15 V N 6.955 126.884 119.914 0.024 0.000 2.481 15 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 15 V C 0.418 176.542 176.094 0.050 0.000 1.042 15 V CA -0.392 61.937 62.300 0.049 0.000 0.928 15 V CB 1.643 33.490 31.823 0.041 0.000 0.986 15 V HN 0.808 nan 8.190 nan 0.000 0.462 16 M N 4.554 124.213 119.600 0.098 0.000 2.085 16 M HA 0.350 4.830 4.480 -0.000 0.000 0.309 16 M C 0.057 176.462 176.300 0.175 0.000 0.947 16 M CA -0.394 54.965 55.300 0.098 0.000 0.918 16 M CB 1.984 34.664 32.600 0.133 0.000 1.504 16 M HN 0.917 nan 8.290 nan 0.000 0.420 17 T N -0.350 114.279 114.554 0.124 0.000 2.874 17 T HA 0.311 4.660 4.350 -0.000 0.000 0.281 17 T C 0.948 175.815 174.700 0.279 0.000 0.994 17 T CA -0.737 61.456 62.100 0.154 0.000 1.015 17 T CB 0.847 69.767 68.868 0.087 0.000 1.028 17 T HN 0.576 nan 8.240 nan 0.000 0.523 18 N N 0.574 119.430 118.700 0.259 0.000 2.289 18 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 18 N C 2.154 177.827 175.510 0.271 0.000 1.016 18 N CA 1.241 54.486 53.050 0.326 0.000 0.872 18 N CB -0.810 37.774 38.487 0.163 0.000 0.973 18 N HN 0.818 nan 8.380 nan 0.000 0.433 19 A N 1.692 124.606 122.820 0.157 0.000 1.883 19 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 19 A C 1.716 179.350 177.584 0.083 0.000 1.186 19 A CA 1.587 53.682 52.037 0.097 0.000 0.624 19 A CB -0.451 18.584 19.000 0.059 0.000 0.822 19 A HN 0.149 nan 8.150 nan 0.000 0.444 20 D N -1.137 119.294 120.400 0.051 0.000 2.265 20 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 20 D C 1.402 177.677 176.300 -0.040 0.000 0.977 20 D CA 1.026 55.008 54.000 -0.029 0.000 0.871 20 D CB -0.288 40.434 40.800 -0.130 0.000 0.925 20 D HN 0.520 nan 8.370 nan 0.000 0.485 21 F N 1.254 121.262 119.950 0.097 0.000 2.270 21 F HA 0.044 4.571 4.527 -0.000 0.000 0.295 21 F C 2.391 178.058 175.800 -0.221 0.000 1.087 21 F CA 0.517 58.479 58.000 -0.064 0.000 1.365 21 F CB -0.132 38.859 39.000 -0.016 0.000 1.056 21 F HN -0.117 nan 8.300 nan 0.000 0.506 22 E N 0.271 120.519 120.200 0.079 0.000 2.051 22 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 22 E C 2.201 178.793 176.600 -0.013 0.000 0.991 22 E CA 1.021 57.422 56.400 0.002 0.000 0.799 22 E CB -0.421 29.297 29.700 0.030 0.000 0.748 22 E HN 0.292 nan 8.360 nan 0.000 0.449 23 A N 0.462 123.302 122.820 0.035 0.000 2.285 23 A HA -0.182 4.138 4.320 -0.000 0.000 0.214 23 A C 1.379 179.049 177.584 0.144 0.000 1.188 23 A CA 1.694 53.771 52.037 0.067 0.000 0.707 23 A CB -0.622 18.418 19.000 0.066 0.000 0.771 23 A HN 0.642 nan 8.150 nan 0.000 0.488 24 Y N -5.340 114.971 120.300 0.018 0.000 2.498 24 Y HA 0.470 5.020 4.550 -0.000 0.000 0.298 24 Y C -0.252 175.677 175.900 0.048 0.000 0.994 24 Y CA -0.814 57.297 58.100 0.019 0.000 0.958 24 Y CB 0.321 38.781 38.460 -0.001 0.000 1.402 24 Y HN -0.039 nan 8.280 nan 0.000 0.581 25 L N 2.760 123.593 121.223 -0.649 0.000 2.322 25 L HA 0.437 4.776 4.340 -0.000 0.000 0.281 25 L C -0.975 175.739 176.870 -0.260 0.000 1.014 25 L CA -0.831 53.709 54.840 -0.500 0.000 0.815 25 L CB 1.472 43.099 42.059 -0.721 0.000 1.247 25 L HN 0.116 nan 8.230 nan 0.000 0.421 26 D N 2.206 122.491 120.400 -0.192 0.000 2.383 26 D HA 0.212 4.851 4.640 -0.000 0.000 0.245 26 D C -0.621 175.505 176.300 -0.289 0.000 1.263 26 D CA 0.852 54.740 54.000 -0.187 0.000 0.936 26 D CB 0.344 41.050 40.800 -0.156 0.000 1.053 26 D HN 0.389 nan 8.370 nan 0.000 0.507 27 T N 1.138 115.547 114.554 -0.242 0.000 4.128 27 T HA 0.263 4.613 4.350 -0.000 0.000 0.376 27 T C -0.560 174.100 174.700 -0.066 0.000 1.109 27 T CA -0.690 61.238 62.100 -0.287 0.000 1.087 27 T CB -0.042 68.621 68.868 -0.343 0.000 1.190 27 T HN 0.198 nan 8.240 nan 0.000 0.473 28 S N 3.173 118.871 115.700 -0.003 0.000 2.645 28 S HA 0.349 4.819 4.470 -0.000 0.000 0.266 28 S C 1.183 175.859 174.600 0.126 0.000 1.258 28 S CA 0.175 58.413 58.200 0.064 0.000 0.990 28 S CB 1.270 64.504 63.200 0.057 0.000 0.967 28 S HN 0.810 nan 8.310 nan 0.000 0.556 29 D N 0.595 121.052 120.400 0.095 0.000 2.104 29 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 29 D C 1.542 177.889 176.300 0.079 0.000 0.994 29 D CA 1.855 55.905 54.000 0.084 0.000 0.830 29 D CB -0.255 40.580 40.800 0.058 0.000 0.959 29 D HN 0.676 nan 8.370 nan 0.000 0.452 30 E N -0.441 119.807 120.200 0.081 0.000 2.049 30 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 30 E C 1.611 178.271 176.600 0.099 0.000 1.007 30 E CA 1.263 57.704 56.400 0.069 0.000 0.809 30 E CB -0.645 29.096 29.700 0.068 0.000 0.749 30 E HN 0.539 nan 8.360 nan 0.000 0.450 31 W N 0.960 122.235 121.300 -0.042 0.000 2.335 31 W HA -0.168 4.492 4.660 -0.000 0.000 0.311 31 W C 1.872 178.350 176.519 -0.067 0.000 1.213 31 W CA 1.742 59.056 57.345 -0.052 0.000 1.274 31 W CB -0.307 29.120 29.460 -0.054 0.000 1.148 31 W HN 0.002 nan 8.180 nan 0.000 0.498 32 I N -0.379 120.302 120.570 0.185 0.000 2.142 32 I HA -0.351 3.819 4.170 -0.000 0.000 0.240 32 I C 2.201 178.237 176.117 -0.135 0.000 1.078 32 I CA 1.607 62.898 61.300 -0.015 0.000 1.343 32 I CB -1.221 36.799 38.000 0.034 0.000 1.046 32 I HN -0.190 nan 8.210 nan 0.000 0.405 33 V N 1.055 120.927 119.914 -0.071 0.000 2.332 33 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 33 V C 2.732 178.753 176.094 -0.121 0.000 1.055 33 V CA 2.619 64.867 62.300 -0.087 0.000 1.038 33 V CB -1.384 30.407 31.823 -0.053 0.000 0.651 33 V HN 0.676 nan 8.190 nan 0.000 0.450 34 T N -0.988 113.482 114.554 -0.140 0.000 2.821 34 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 34 T C 1.905 176.483 174.700 -0.204 0.000 1.046 34 T CA 1.214 63.224 62.100 -0.150 0.000 1.139 34 T CB -0.318 68.468 68.868 -0.137 0.000 0.871 34 T HN 0.485 nan 8.240 nan 0.000 0.454 35 R N 0.898 121.198 120.500 -0.333 0.000 2.161 35 R HA 0.119 4.459 4.340 -0.000 0.000 0.213 35 R C 2.606 178.761 176.300 -0.242 0.000 1.055 35 R CA 1.540 57.421 56.100 -0.366 0.000 0.996 35 R CB -0.132 29.753 30.300 -0.691 0.000 0.901 35 R HN 0.699 nan 8.270 nan 0.000 0.456 36 T N -5.382 109.041 114.554 -0.217 0.000 3.010 36 T HA 0.248 4.598 4.350 -0.000 0.000 0.252 36 T C 1.417 176.049 174.700 -0.113 0.000 0.963 36 T CA 0.557 62.563 62.100 -0.157 0.000 0.952 36 T CB 1.110 69.865 68.868 -0.189 0.000 1.182 36 T HN 0.273 nan 8.240 nan 0.000 0.495 37 G N 1.754 110.485 108.800 -0.115 0.000 2.175 37 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.244 37 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.244 37 G C -0.001 174.840 174.900 -0.098 0.000 0.982 37 G CA 0.049 45.089 45.100 -0.099 0.000 0.641 37 G HN 0.700 nan 8.290 nan 0.000 0.527 38 I N 0.443 120.954 120.570 -0.098 0.000 2.474 38 I HA 0.345 4.514 4.170 -0.000 0.000 0.287 38 I C 1.301 177.386 176.117 -0.053 0.000 1.048 38 I CA -0.095 61.158 61.300 -0.080 0.000 1.383 38 I CB 1.377 39.324 38.000 -0.088 0.000 1.412 38 I HN 0.041 nan 8.210 nan 0.000 0.531 39 K N 3.773 124.151 120.400 -0.037 0.000 2.387 39 K HA 0.288 4.608 4.320 -0.000 0.000 0.197 39 K C -0.077 176.547 176.600 0.041 0.000 1.127 39 K CA 0.228 56.512 56.287 -0.006 0.000 0.950 39 K CB 0.681 33.163 32.500 -0.031 0.000 1.017 39 K HN 0.574 nan 8.250 nan 0.000 0.519 40 E N 0.729 120.947 120.200 0.031 0.000 2.429 40 E HA 0.334 4.684 4.350 -0.000 0.000 0.276 40 E C -1.136 175.525 176.600 0.101 0.000 0.953 40 E CA -0.977 55.471 56.400 0.080 0.000 0.787 40 E CB 2.422 32.144 29.700 0.037 0.000 1.307 40 E HN 0.021 nan 8.360 nan 0.000 0.458 41 R N 0.478 121.080 120.500 0.170 0.000 2.734 41 R HA 0.533 4.873 4.340 -0.000 0.000 0.271 41 R C -1.163 175.257 176.300 0.200 0.000 1.021 41 R CA -1.089 55.132 56.100 0.202 0.000 0.893 41 R CB 1.293 31.725 30.300 0.219 0.000 1.244 41 R HN 0.293 nan 8.270 nan 0.000 0.464 42 R N 0.681 121.289 120.500 0.180 0.000 2.540 42 R HA 0.607 4.947 4.340 -0.000 0.000 0.287 42 R C -0.661 175.709 176.300 0.118 0.000 0.980 42 R CA -1.124 55.042 56.100 0.111 0.000 0.966 42 R CB 1.832 32.147 30.300 0.024 0.000 1.106 42 R HN 0.465 nan 8.270 nan 0.000 0.480 43 V N 1.641 121.614 119.914 0.098 0.000 2.540 43 V HA 0.473 4.593 4.120 -0.000 0.000 0.302 43 V C 0.239 176.359 176.094 0.045 0.000 1.035 43 V CA -1.283 61.090 62.300 0.122 0.000 0.873 43 V CB 1.785 33.704 31.823 0.160 0.000 0.992 43 V HN 0.906 nan 8.190 nan 0.000 0.428 44 A N 3.702 126.541 122.820 0.031 0.000 2.498 44 A HA 0.664 4.984 4.320 -0.000 0.000 0.239 44 A C 0.838 178.392 177.584 -0.050 0.000 1.068 44 A CA 0.507 52.534 52.037 -0.017 0.000 0.766 44 A CB 0.192 19.155 19.000 -0.061 0.000 1.003 44 A HN 1.498 nan 8.150 nan 0.000 0.497 45 A N 0.888 123.680 122.820 -0.046 0.000 2.429 45 A HA 0.240 4.560 4.320 -0.000 0.000 0.242 45 A C 1.283 178.798 177.584 -0.116 0.000 1.088 45 A CA 0.558 52.561 52.037 -0.057 0.000 0.784 45 A CB -0.096 18.892 19.000 -0.020 0.000 1.038 45 A HN 1.066 nan 8.150 nan 0.000 0.501 46 E N -0.379 119.766 120.200 -0.092 0.000 2.114 46 E HA -0.258 4.091 4.350 -0.000 0.000 0.199 46 E C 0.240 176.772 176.600 -0.113 0.000 1.008 46 E CA 1.926 58.268 56.400 -0.096 0.000 0.810 46 E CB 0.010 29.682 29.700 -0.047 0.000 0.739 46 E HN 0.722 nan 8.360 nan 0.000 0.456 47 D N 0.170 120.539 120.400 -0.053 0.000 2.738 47 D HA 0.094 4.733 4.640 -0.000 0.000 0.246 47 D C -1.067 175.246 176.300 0.021 0.000 1.270 47 D CA -0.048 53.990 54.000 0.063 0.000 0.833 47 D CB 0.172 41.032 40.800 0.101 0.000 1.040 47 D HN 0.137 nan 8.370 nan 0.000 0.487 48 E N 0.257 120.299 120.200 -0.262 0.000 2.218 48 E HA 0.285 4.635 4.350 -0.000 0.000 0.263 48 E C -1.153 175.152 176.600 -0.491 0.000 0.879 48 E CA -0.642 55.649 56.400 -0.181 0.000 0.762 48 E CB 0.844 30.497 29.700 -0.079 0.000 1.166 48 E HN 0.055 nan 8.360 nan 0.000 0.415 49 Y N 1.126 121.410 120.300 -0.026 0.000 2.772 49 Y HA 0.251 4.800 4.550 -0.000 0.000 0.324 49 Y C 1.777 177.626 175.900 -0.086 0.000 1.169 49 Y CA -0.719 57.353 58.100 -0.046 0.000 1.198 49 Y CB 0.725 39.151 38.460 -0.057 0.000 1.402 49 Y HN 0.435 nan 8.280 nan 0.000 0.577 50 T N -0.361 114.249 114.554 0.093 0.000 2.759 50 T HA -0.205 4.144 4.350 -0.000 0.000 0.269 50 T C 1.982 176.602 174.700 -0.132 0.000 1.042 50 T CA 2.183 64.273 62.100 -0.016 0.000 1.140 50 T CB -0.537 68.325 68.868 -0.010 0.000 0.864 50 T HN 0.733 nan 8.240 nan 0.000 0.455 51 S N 1.991 117.563 115.700 -0.213 0.000 2.370 51 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 51 S C 1.700 175.696 174.600 -1.007 0.000 1.033 51 S CA 1.330 59.181 58.200 -0.582 0.000 1.011 51 S CB -0.532 62.351 63.200 -0.528 0.000 0.852 51 S HN 0.478 nan 8.310 nan 0.000 0.457 52 D N 2.044 122.117 120.400 -0.544 0.000 2.117 52 D HA -0.011 4.629 4.640 -0.000 0.000 0.197 52 D C 2.117 178.297 176.300 -0.200 0.000 0.987 52 D CA 1.174 54.978 54.000 -0.326 0.000 0.829 52 D CB -0.332 40.435 40.800 -0.054 0.000 0.961 52 D HN 0.401 nan 8.370 nan 0.000 0.460 53 L N 0.989 122.149 121.223 -0.105 0.000 2.079 53 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 53 L C 2.707 179.569 176.870 -0.014 0.000 1.081 53 L CA 1.087 55.945 54.840 0.029 0.000 0.752 53 L CB -0.544 41.560 42.059 0.075 0.000 0.896 53 L HN -0.024 nan 8.230 nan 0.000 0.433 54 A N 0.280 123.046 122.820 -0.090 0.000 1.873 54 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 54 A C 2.019 179.702 177.584 0.165 0.000 1.186 54 A CA 1.347 53.383 52.037 -0.002 0.000 0.616 54 A CB -0.706 18.266 19.000 -0.046 0.000 0.823 54 A HN 0.249 nan 8.150 nan 0.000 0.442 55 F N 0.373 120.382 119.950 0.097 0.000 2.065 55 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 55 F C 2.210 178.079 175.800 0.115 0.000 1.112 55 F CA 1.616 59.724 58.000 0.180 0.000 1.212 55 F CB -1.043 37.975 39.000 0.031 0.000 0.975 55 F HN 0.165 nan 8.300 nan 0.000 0.476 56 K N -0.218 120.231 120.400 0.083 0.000 2.209 56 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 56 K C 2.204 178.749 176.600 -0.091 0.000 1.048 56 K CA 0.990 57.153 56.287 -0.206 0.000 0.940 56 K CB -0.355 31.577 32.500 -0.946 0.000 0.729 56 K HN 0.211 nan 8.250 nan 0.000 0.451 57 A N 0.461 123.293 122.820 0.019 0.000 1.970 57 A HA -0.050 4.269 4.320 -0.000 0.000 0.216 57 A C 2.193 179.812 177.584 0.058 0.000 1.170 57 A CA 0.900 52.983 52.037 0.076 0.000 0.645 57 A CB -0.208 18.837 19.000 0.075 0.000 0.816 57 A HN 0.055 nan 8.150 nan 0.000 0.447 58 V N 0.270 120.219 119.914 0.059 0.000 2.453 58 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 58 V C 2.277 178.322 176.094 -0.081 0.000 1.048 58 V CA 1.988 64.235 62.300 -0.087 0.000 1.049 58 V CB -0.830 30.797 31.823 -0.327 0.000 0.672 58 V HN 0.613 nan 8.190 nan 0.000 0.457 59 E N 0.212 120.461 120.200 0.083 0.000 2.110 59 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 59 E C 1.926 178.559 176.600 0.054 0.000 0.988 59 E CA 1.619 58.083 56.400 0.106 0.000 0.804 59 E CB -0.183 29.595 29.700 0.130 0.000 0.745 59 E HN 0.657 nan 8.360 nan 0.000 0.458 60 D N 0.991 121.422 120.400 0.053 0.000 2.084 60 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 60 D C 2.039 178.373 176.300 0.057 0.000 0.985 60 D CA 0.686 54.722 54.000 0.061 0.000 0.826 60 D CB -0.113 40.739 40.800 0.087 0.000 0.978 60 D HN 0.086 nan 8.370 nan 0.000 0.456 61 L N -0.068 121.194 121.223 0.065 0.000 2.051 61 L HA -0.194 4.146 4.340 -0.000 0.000 0.214 61 L C 2.290 179.224 176.870 0.107 0.000 1.076 61 L CA 1.325 56.234 54.840 0.115 0.000 0.758 61 L CB -0.222 41.877 42.059 0.065 0.000 0.890 61 L HN 0.183 nan 8.230 nan 0.000 0.433 62 L N -0.794 120.445 121.223 0.027 0.000 2.156 62 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 62 L C 2.723 179.610 176.870 0.029 0.000 1.095 62 L CA 0.722 55.575 54.840 0.022 0.000 0.770 62 L CB -0.347 41.702 42.059 -0.016 0.000 0.914 62 L HN 0.260 nan 8.230 nan 0.000 0.439 63 R N 0.639 121.152 120.500 0.022 0.000 2.090 63 R HA -0.097 4.243 4.340 -0.000 0.000 0.228 63 R C 2.238 178.517 176.300 -0.036 0.000 1.110 63 R CA 1.434 57.538 56.100 0.007 0.000 0.973 63 R CB -0.099 30.212 30.300 0.018 0.000 0.869 63 R HN 0.214 nan 8.270 nan 0.000 0.440 64 R N -1.343 119.111 120.500 -0.077 0.000 2.161 64 R HA 0.088 4.428 4.340 -0.000 0.000 0.213 64 R C 0.160 176.187 176.300 -0.454 0.000 1.055 64 R CA 0.823 56.767 56.100 -0.260 0.000 0.996 64 R CB 0.173 30.287 30.300 -0.311 0.000 0.901 64 R HN 0.251 nan 8.270 nan 0.000 0.456 65 H N 0.092 119.167 119.070 0.010 0.000 2.488 65 H HA 0.282 4.838 4.556 -0.000 0.000 0.237 65 H C -2.550 172.771 175.328 -0.012 0.000 1.395 65 H CA -2.573 53.473 56.048 -0.002 0.000 1.491 65 H CB 1.005 30.762 29.762 -0.008 0.000 1.567 65 H HN -0.091 nan 8.280 nan 0.000 0.508 66 P HA -0.006 nan 4.420 nan 0.000 0.264 66 P C 1.133 178.456 177.300 0.038 0.000 1.183 66 P CA 1.060 64.185 63.100 0.043 0.000 0.763 66 P CB 0.588 32.303 31.700 0.026 0.000 0.807 67 G N 2.751 111.564 108.800 0.023 0.000 2.179 67 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 67 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 67 G C 1.021 175.918 174.900 -0.004 0.000 1.010 67 G CA 0.300 45.406 45.100 0.009 0.000 0.736 67 G HN 0.699 nan 8.290 nan 0.000 0.513 68 A N -0.746 122.072 122.820 -0.005 0.000 2.168 68 A HA 0.444 4.764 4.320 -0.000 0.000 0.215 68 A C 2.143 179.691 177.584 -0.061 0.000 1.152 68 A CA 1.348 53.364 52.037 -0.035 0.000 0.716 68 A CB -0.111 18.868 19.000 -0.034 0.000 0.794 68 A HN 0.741 nan 8.150 nan 0.000 0.465 69 L N -0.296 120.889 121.223 -0.063 0.000 2.591 69 L HA 0.097 4.437 4.340 -0.000 0.000 0.228 69 L C 0.906 177.751 176.870 -0.042 0.000 1.133 69 L CA -0.083 54.713 54.840 -0.073 0.000 0.880 69 L CB -0.204 41.798 42.059 -0.095 0.000 1.033 69 L HN 0.451 nan 8.230 nan 0.000 0.450 70 E N 0.837 121.018 120.200 -0.031 0.000 2.366 70 E HA 0.183 4.533 4.350 -0.000 0.000 0.266 70 E C 1.023 177.607 176.600 -0.027 0.000 1.015 70 E CA 0.735 57.123 56.400 -0.020 0.000 0.906 70 E CB 0.496 30.188 29.700 -0.014 0.000 0.979 70 E HN 0.317 nan 8.360 nan 0.000 0.443 71 G N 2.967 111.754 108.800 -0.021 0.000 2.175 71 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 71 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 71 G C 0.162 175.042 174.900 -0.033 0.000 0.982 71 G CA 0.076 45.162 45.100 -0.022 0.000 0.641 71 G HN 0.519 nan 8.290 nan 0.000 0.527 72 V N 1.941 121.829 119.914 -0.045 0.000 2.439 72 V HA 0.336 4.456 4.120 -0.000 0.000 0.271 72 V C 0.533 176.581 176.094 -0.077 0.000 1.040 72 V CA 0.627 62.885 62.300 -0.070 0.000 1.002 72 V CB 1.397 33.172 31.823 -0.080 0.000 1.000 72 V HN 0.298 nan 8.190 nan 0.000 0.477 73 D N 3.577 123.911 120.400 -0.111 0.000 2.431 73 D HA 0.417 5.057 4.640 -0.000 0.000 0.213 73 D C 0.379 176.433 176.300 -0.409 0.000 1.130 73 D CA 0.428 54.356 54.000 -0.120 0.000 0.834 73 D CB 1.289 42.092 40.800 0.005 0.000 0.985 73 D HN 0.609 nan 8.370 nan 0.000 0.504 74 A N 0.362 122.887 122.820 -0.491 0.000 2.517 74 A HA 0.558 4.877 4.320 -0.000 0.000 0.297 74 A C -1.212 176.115 177.584 -0.429 0.000 1.050 74 A CA -0.556 50.982 52.037 -0.831 0.000 0.694 74 A CB 1.672 19.970 19.000 -1.171 0.000 1.277 74 A HN -0.082 nan 8.150 nan 0.000 0.400 75 V N 3.280 122.983 119.914 -0.353 0.000 2.448 75 V HA 0.529 4.649 4.120 -0.000 0.000 0.295 75 V C -0.488 175.438 176.094 -0.279 0.000 1.025 75 V CA -0.197 61.979 62.300 -0.206 0.000 0.859 75 V CB 1.365 33.139 31.823 -0.081 0.000 0.988 75 V HN 0.726 nan 8.190 nan 0.000 0.431 76 I N 4.915 125.318 120.570 -0.280 0.000 2.436 76 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 76 I C -0.741 175.265 176.117 -0.186 0.000 1.010 76 I CA -0.814 60.230 61.300 -0.426 0.000 1.098 76 I CB 2.251 39.968 38.000 -0.471 0.000 1.266 76 I HN 0.258 nan 8.210 nan 0.000 0.434 77 V N 5.946 125.774 119.914 -0.142 0.000 2.334 77 V HA 0.488 4.608 4.120 -0.000 0.000 0.281 77 V C 0.421 176.525 176.094 0.017 0.000 1.016 77 V CA -0.549 61.744 62.300 -0.013 0.000 0.832 77 V CB 1.436 33.265 31.823 0.010 0.000 0.999 77 V HN 0.813 nan 8.190 nan 0.000 0.439 78 A N 4.148 127.015 122.820 0.078 0.000 2.309 78 A HA 0.770 5.090 4.320 -0.000 0.000 0.290 78 A C 0.170 177.788 177.584 0.057 0.000 1.206 78 A CA 0.041 52.130 52.037 0.087 0.000 0.850 78 A CB 0.886 19.987 19.000 0.168 0.000 1.118 78 A HN 0.809 nan 8.150 nan 0.000 0.523 79 T N 0.889 115.456 114.554 0.021 0.000 2.718 79 T HA 0.433 4.783 4.350 -0.000 0.000 0.306 79 T C -0.580 174.103 174.700 -0.028 0.000 1.485 79 T CA -0.590 61.505 62.100 -0.008 0.000 0.997 79 T CB 0.959 69.823 68.868 -0.007 0.000 1.504 79 T HN 0.559 nan 8.240 nan 0.000 0.497 80 N N 0.441 119.108 118.700 -0.054 0.000 2.081 80 N HA 0.127 4.867 4.740 -0.000 0.000 0.230 80 N C -0.192 175.260 175.510 -0.097 0.000 1.351 80 N CA 0.200 53.206 53.050 -0.073 0.000 0.840 80 N CB 1.327 39.756 38.487 -0.097 0.000 1.189 80 N HN 0.740 nan 8.380 nan 0.000 0.503 81 T N -0.738 113.769 114.554 -0.078 0.000 3.624 81 T HA 0.288 4.638 4.350 -0.000 0.000 0.244 81 T C -2.847 171.832 174.700 -0.035 0.000 1.063 81 T CA -1.377 60.676 62.100 -0.077 0.000 1.252 81 T CB 1.243 70.064 68.868 -0.078 0.000 1.021 81 T HN -0.127 nan 8.240 nan 0.000 0.590 82 P HA 0.235 nan 4.420 nan 0.000 0.269 82 P C 0.103 177.386 177.300 -0.028 0.000 1.215 82 P CA -0.029 63.060 63.100 -0.018 0.000 0.780 82 P CB 1.016 32.714 31.700 -0.002 0.000 0.898 83 D N 0.572 120.949 120.400 -0.039 0.000 2.092 83 D HA -0.053 4.587 4.640 -0.000 0.000 0.193 83 D C 0.872 177.107 176.300 -0.109 0.000 0.994 83 D CA 1.863 55.812 54.000 -0.086 0.000 0.828 83 D CB -0.253 40.482 40.800 -0.107 0.000 0.963 83 D HN 0.561 nan 8.370 nan 0.000 0.450 84 A N -1.294 121.470 122.820 -0.093 0.000 2.527 84 A HA 0.532 4.852 4.320 -0.000 0.000 0.293 84 A C 0.527 178.049 177.584 -0.103 0.000 1.117 84 A CA -0.630 51.324 52.037 -0.138 0.000 0.723 84 A CB 0.789 19.676 19.000 -0.189 0.000 1.313 84 A HN 0.066 nan 8.150 nan 0.000 0.411 85 L N -0.233 120.887 121.223 -0.171 0.000 2.275 85 L HA 0.072 4.412 4.340 -0.000 0.000 0.215 85 L C -0.127 176.845 176.870 0.169 0.000 1.119 85 L CA 1.433 56.260 54.840 -0.023 0.000 0.790 85 L CB -0.576 41.468 42.059 -0.025 0.000 0.919 85 L HN 0.726 nan 8.230 nan 0.000 0.443 86 F N -3.100 116.857 119.950 0.011 0.000 2.714 86 F HA 0.478 5.005 4.527 -0.000 0.000 0.313 86 F C -2.905 172.902 175.800 0.012 0.000 1.104 86 F CA -2.325 55.686 58.000 0.018 0.000 1.005 86 F CB -0.492 38.520 39.000 0.020 0.000 1.268 86 F HN -0.308 nan 8.300 nan 0.000 0.449 87 P HA 0.133 nan 4.420 nan 0.000 0.269 87 P C -0.782 176.603 177.300 0.141 0.000 1.215 87 P CA -0.067 63.148 63.100 0.191 0.000 0.780 87 P CB 0.937 32.714 31.700 0.129 0.000 0.898 88 D N 1.098 121.590 120.400 0.153 0.000 2.362 88 D HA -0.009 4.631 4.640 -0.000 0.000 0.242 88 D C 0.622 176.980 176.300 0.097 0.000 1.132 88 D CA -0.241 53.834 54.000 0.125 0.000 0.907 88 D CB 0.478 41.367 40.800 0.148 0.000 1.195 88 D HN 0.264 nan 8.370 nan 0.000 0.429 89 T N 1.458 116.053 114.554 0.069 0.000 2.759 89 T HA -0.141 4.208 4.350 -0.000 0.000 0.269 89 T C 1.914 176.666 174.700 0.087 0.000 1.042 89 T CA 1.790 63.920 62.100 0.051 0.000 1.140 89 T CB -0.300 68.574 68.868 0.011 0.000 0.864 89 T HN 0.669 nan 8.240 nan 0.000 0.455 90 A N 1.295 124.161 122.820 0.078 0.000 1.972 90 A HA 0.179 4.499 4.320 -0.000 0.000 0.219 90 A C 2.615 180.263 177.584 0.107 0.000 1.169 90 A CA 1.688 53.768 52.037 0.072 0.000 0.635 90 A CB -0.929 18.073 19.000 0.004 0.000 0.810 90 A HN 0.522 nan 8.150 nan 0.000 0.446 91 A N -0.152 122.738 122.820 0.117 0.000 1.930 91 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 91 A C 2.104 179.767 177.584 0.131 0.000 1.175 91 A CA 1.316 53.423 52.037 0.118 0.000 0.627 91 A CB -0.533 18.536 19.000 0.116 0.000 0.815 91 A HN 0.471 nan 8.150 nan 0.000 0.443 92 L N -0.595 120.727 121.223 0.165 0.000 2.083 92 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 92 L C 2.473 179.539 176.870 0.327 0.000 1.083 92 L CA 0.928 55.910 54.840 0.237 0.000 0.752 92 L CB -0.620 41.613 42.059 0.289 0.000 0.899 92 L HN 0.233 nan 8.230 nan 0.000 0.433 93 V N -0.276 119.871 119.914 0.389 0.000 2.307 93 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 93 V C 2.565 178.831 176.094 0.288 0.000 1.045 93 V CA 1.773 64.347 62.300 0.457 0.000 1.024 93 V CB -0.555 31.503 31.823 0.391 0.000 0.651 93 V HN 0.543 nan 8.190 nan 0.000 0.449 94 Q N 0.698 120.608 119.800 0.183 0.000 2.096 94 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 94 Q C 2.165 178.211 176.000 0.076 0.000 0.982 94 Q CA 2.631 58.508 55.803 0.124 0.000 0.850 94 Q CB -0.341 28.446 28.738 0.083 0.000 0.901 94 Q HN 0.582 nan 8.270 nan 0.000 0.422 95 A N 1.109 123.949 122.820 0.033 0.000 1.872 95 A HA -0.165 4.154 4.320 -0.000 0.000 0.214 95 A C 2.188 179.675 177.584 -0.161 0.000 1.187 95 A CA 1.683 53.699 52.037 -0.035 0.000 0.614 95 A CB -0.628 18.360 19.000 -0.021 0.000 0.826 95 A HN 0.424 nan 8.150 nan 0.000 0.442 96 R N -0.558 119.754 120.500 -0.315 0.000 2.117 96 R HA -0.135 4.205 4.340 -0.000 0.000 0.243 96 R C 0.733 176.561 176.300 -0.786 0.000 1.143 96 R CA 1.994 57.657 56.100 -0.728 0.000 0.968 96 R CB -0.868 28.606 30.300 -1.377 0.000 0.863 96 R HN 0.440 nan 8.270 nan 0.000 0.444 97 F N -0.065 119.798 119.950 -0.145 0.000 2.641 97 F HA 0.389 4.916 4.527 -0.000 0.000 0.302 97 F C 1.252 177.016 175.800 -0.061 0.000 1.098 97 F CA 0.141 58.085 58.000 -0.093 0.000 1.318 97 F CB 0.342 39.306 39.000 -0.060 0.000 1.035 97 F HN 0.275 nan 8.300 nan 0.000 0.551 98 G N 1.891 110.701 108.800 0.017 0.000 2.366 98 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.299 98 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.299 98 G C -0.006 174.925 174.900 0.051 0.000 1.020 98 G CA -0.067 45.044 45.100 0.018 0.000 1.026 98 G HN 0.342 nan 8.290 nan 0.000 0.512 99 L N -0.871 120.393 121.223 0.069 0.000 2.357 99 L HA 0.441 4.781 4.340 -0.000 0.000 0.273 99 L C 1.000 177.893 176.870 0.038 0.000 1.080 99 L CA -0.791 54.081 54.840 0.053 0.000 0.803 99 L CB 1.412 43.503 42.059 0.053 0.000 1.174 99 L HN 0.178 nan 8.230 nan 0.000 0.443 100 K N 2.739 123.157 120.400 0.031 0.000 2.206 100 K HA 0.615 4.935 4.320 -0.000 0.000 0.268 100 K C -0.979 175.646 176.600 0.040 0.000 1.111 100 K CA -0.107 56.203 56.287 0.039 0.000 0.955 100 K CB 0.405 32.926 32.500 0.035 0.000 1.406 100 K HN 0.738 nan 8.250 nan 0.000 0.427 101 A N 3.232 126.083 122.820 0.051 0.000 2.610 101 A HA 0.542 4.862 4.320 -0.000 0.000 0.291 101 A C -1.137 176.514 177.584 0.112 0.000 1.086 101 A CA -0.991 51.062 52.037 0.026 0.000 0.677 101 A CB 0.422 19.369 19.000 -0.088 0.000 1.278 101 A HN 0.586 nan 8.150 nan 0.000 0.414 102 F N -0.491 119.490 119.950 0.050 0.000 2.370 102 F HA 0.881 5.408 4.527 0.000 0.000 0.319 102 F C 0.337 176.187 175.800 0.083 0.000 1.129 102 F CA -0.642 57.401 58.000 0.071 0.000 1.109 102 F CB 0.947 39.997 39.000 0.083 0.000 1.262 102 F HN 1.071 nan 8.300 nan 0.000 0.534 103 A N 1.657 124.660 122.820 0.305 0.000 2.566 103 A HA 0.710 5.030 4.320 -0.000 0.000 0.297 103 A C -1.919 175.835 177.584 0.285 0.000 1.059 103 A CA -0.691 51.443 52.037 0.162 0.000 0.691 103 A CB 0.813 19.867 19.000 0.091 0.000 1.282 103 A HN 1.328 nan 8.150 nan 0.000 0.401 104 Y N -0.572 119.791 120.300 0.106 0.000 2.624 104 Y HA 0.761 5.312 4.550 0.001 0.000 0.334 104 Y C -1.454 174.491 175.900 0.075 0.000 1.155 104 Y CA -1.314 56.844 58.100 0.095 0.000 1.046 104 Y CB 0.938 39.459 38.460 0.103 0.000 1.316 104 Y HN 0.441 nan 8.280 nan 0.000 0.457 105 D N 2.235 122.791 120.400 0.260 0.000 2.175 105 D HA 0.419 5.059 4.640 -0.000 0.000 0.248 105 D C -1.222 175.240 176.300 0.269 0.000 1.047 105 D CA -0.193 53.898 54.000 0.151 0.000 0.883 105 D CB 2.314 43.183 40.800 0.115 0.000 1.180 105 D HN 0.778 nan 8.370 nan 0.000 0.438 106 L N 2.586 123.909 121.223 0.167 0.000 2.325 106 L HA 0.407 4.746 4.340 -0.000 0.000 0.281 106 L C -1.628 175.290 176.870 0.080 0.000 1.004 106 L CA -0.802 54.154 54.840 0.193 0.000 0.823 106 L CB 0.821 42.996 42.059 0.193 0.000 1.236 106 L HN 0.132 nan 8.230 nan 0.000 0.415 107 L N 5.719 126.971 121.223 0.049 0.000 2.294 107 L HA 0.643 4.983 4.340 -0.000 0.000 0.283 107 L C 0.298 177.120 176.870 -0.081 0.000 1.015 107 L CA 0.251 55.084 54.840 -0.013 0.000 0.831 107 L CB 1.572 43.632 42.059 0.002 0.000 1.217 107 L HN 0.733 nan 8.230 nan 0.000 0.420 108 A N 2.537 125.262 122.820 -0.159 0.000 2.515 108 A HA 0.634 4.954 4.320 -0.000 0.000 0.253 108 A C 0.594 178.012 177.584 -0.277 0.000 0.863 108 A CA 0.143 51.991 52.037 -0.316 0.000 1.124 108 A CB -0.423 18.157 19.000 -0.700 0.000 1.214 108 A HN 1.043 nan 8.150 nan 0.000 0.470 112 G N 0.018 108.773 108.800 -0.074 0.000 2.505 112 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 112 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 112 G C 1.340 176.339 174.900 0.164 0.000 1.145 112 G CA 1.348 46.439 45.100 -0.015 0.000 0.761 112 G HN 0.348 nan 8.290 nan 0.000 0.571 113 W N 1.099 122.410 121.300 0.019 0.000 2.381 113 W HA 0.092 4.752 4.660 -0.000 0.000 0.301 113 W C 2.429 179.012 176.519 0.107 0.000 1.205 113 W CA 1.004 58.383 57.345 0.058 0.000 1.285 113 W CB -0.177 29.319 29.460 0.060 0.000 1.133 113 W HN 0.186 nan 8.180 nan 0.000 0.521 114 I N -0.986 119.715 120.570 0.218 0.000 2.315 114 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 114 I C 2.028 178.149 176.117 0.007 0.000 1.117 114 I CA 1.068 62.425 61.300 0.095 0.000 1.404 114 I CB -0.787 37.364 38.000 0.251 0.000 1.071 114 I HN -0.090 nan 8.210 nan 0.000 0.419 115 Y N 1.160 121.402 120.300 -0.097 0.000 2.165 115 Y HA -0.275 4.274 4.550 -0.001 0.000 0.286 115 Y C 2.679 178.445 175.900 -0.223 0.000 1.155 115 Y CA 1.407 59.414 58.100 -0.156 0.000 1.164 115 Y CB -0.760 37.649 38.460 -0.084 0.000 0.978 115 Y HN 0.131 nan 8.280 nan 0.000 0.513 116 A N -0.454 122.342 122.820 -0.039 0.000 1.930 116 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 116 A C 2.311 179.707 177.584 -0.312 0.000 1.175 116 A CA 1.388 53.334 52.037 -0.152 0.000 0.627 116 A CB -1.003 17.915 19.000 -0.137 0.000 0.815 116 A HN 0.472 nan 8.150 nan 0.000 0.443 117 L N -0.848 120.105 121.223 -0.451 0.000 2.017 117 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 117 L C 3.134 179.633 176.870 -0.617 0.000 1.073 117 L CA 1.136 55.678 54.840 -0.496 0.000 0.745 117 L CB -0.579 41.202 42.059 -0.463 0.000 0.894 117 L HN 0.444 nan 8.230 nan 0.000 0.432 118 A N -0.932 121.342 122.820 -0.910 0.000 1.902 118 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 118 A C 2.256 179.446 177.584 -0.657 0.000 1.181 118 A CA 1.357 52.506 52.037 -1.480 0.000 0.623 118 A CB -0.419 17.649 19.000 -1.553 0.000 0.818 118 A HN 0.381 nan 8.150 nan 0.000 0.443 119 Q N -0.662 118.903 119.800 -0.391 0.000 2.119 119 Q HA -0.098 4.241 4.340 -0.000 0.000 0.201 119 Q C 2.440 178.374 176.000 -0.110 0.000 0.972 119 Q CA 1.568 57.268 55.803 -0.171 0.000 0.847 119 Q CB -0.596 28.133 28.738 -0.014 0.000 0.903 119 Q HN 0.656 nan 8.270 nan 0.000 0.433 120 A N -0.002 122.731 122.820 -0.145 0.000 1.898 120 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 120 A C 1.896 179.450 177.584 -0.051 0.000 1.181 120 A CA 1.890 53.873 52.037 -0.091 0.000 0.620 120 A CB -0.818 18.112 19.000 -0.117 0.000 0.819 120 A HN 0.536 nan 8.150 nan 0.000 0.442 121 H N -0.034 118.924 119.070 -0.187 0.000 2.353 121 H HA 0.043 4.599 4.556 -0.000 0.000 0.300 121 H C 2.039 177.337 175.328 -0.050 0.000 1.090 121 H CA 2.010 58.009 56.048 -0.082 0.000 1.327 121 H CB -0.229 29.474 29.762 -0.099 0.000 1.383 121 H HN 0.363 nan 8.280 nan 0.000 0.508 122 A N 0.781 123.511 122.820 -0.150 0.000 1.930 122 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 122 A C 2.532 180.047 177.584 -0.114 0.000 1.175 122 A CA 1.337 53.276 52.037 -0.163 0.000 0.627 122 A CB -0.781 18.165 19.000 -0.090 0.000 0.815 122 A HN 0.484 nan 8.150 nan 0.000 0.443 123 L N -0.557 120.637 121.223 -0.049 0.000 2.017 123 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 123 L C 2.542 179.406 176.870 -0.009 0.000 1.073 123 L CA 1.201 56.054 54.840 0.022 0.000 0.745 123 L CB -0.704 41.421 42.059 0.111 0.000 0.894 123 L HN 0.239 nan 8.230 nan 0.000 0.432 124 V N -0.410 119.476 119.914 -0.047 0.000 2.295 124 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 124 V C 2.543 178.588 176.094 -0.081 0.000 1.049 124 V CA 1.658 63.929 62.300 -0.048 0.000 1.024 124 V CB -0.495 31.304 31.823 -0.039 0.000 0.648 124 V HN 0.427 nan 8.190 nan 0.000 0.447 125 E N 0.379 120.475 120.200 -0.174 0.000 2.150 125 E HA -0.098 4.251 4.350 -0.000 0.000 0.193 125 E C 2.146 178.691 176.600 -0.092 0.000 0.985 125 E CA 1.406 57.705 56.400 -0.169 0.000 0.814 125 E CB -0.405 29.109 29.700 -0.311 0.000 0.752 125 E HN 0.589 nan 8.360 nan 0.000 0.466 126 A N -0.195 122.579 122.820 -0.076 0.000 2.251 126 A HA 0.315 4.635 4.320 -0.000 0.000 0.209 126 A C 1.688 179.258 177.584 -0.024 0.000 1.187 126 A CA 1.013 53.024 52.037 -0.044 0.000 0.823 126 A CB -0.150 18.827 19.000 -0.039 0.000 0.846 126 A HN 0.264 nan 8.150 nan 0.000 0.486 127 G N -0.953 107.837 108.800 -0.018 0.000 2.159 127 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 127 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 127 G C 0.763 175.677 174.900 0.024 0.000 0.977 127 G CA 0.478 45.579 45.100 0.001 0.000 0.652 127 G HN 0.452 nan 8.290 nan 0.000 0.531 128 L N -0.306 120.941 121.223 0.041 0.000 2.395 128 L HA 0.472 4.812 4.340 -0.000 0.000 0.218 128 L C 1.433 178.419 176.870 0.194 0.000 1.130 128 L CA 1.138 56.027 54.840 0.082 0.000 0.826 128 L CB -0.181 41.914 42.059 0.060 0.000 0.941 128 L HN 0.659 nan 8.230 nan 0.000 0.451 129 A N -0.929 121.979 122.820 0.146 0.000 2.520 129 A HA 0.318 4.637 4.320 -0.000 0.000 0.298 129 A C 0.313 177.922 177.584 0.041 0.000 1.051 129 A CA -0.534 51.578 52.037 0.125 0.000 0.690 129 A CB 1.676 20.734 19.000 0.098 0.000 1.281 129 A HN 0.061 nan 8.150 nan 0.000 0.402 130 Q N 0.789 120.602 119.800 0.021 0.000 2.033 130 Q HA 0.060 4.400 4.340 -0.000 0.000 0.196 130 Q C -0.007 175.984 176.000 -0.016 0.000 0.970 130 Q CA 1.296 57.100 55.803 0.001 0.000 0.828 130 Q CB 0.029 28.766 28.738 -0.001 0.000 0.895 130 Q HN 0.672 nan 8.270 nan 0.000 0.440 131 K N -0.408 119.972 120.400 -0.033 0.000 2.482 131 K HA 0.571 4.891 4.320 -0.000 0.000 0.257 131 K C -1.729 174.824 176.600 -0.078 0.000 0.969 131 K CA -0.762 55.496 56.287 -0.047 0.000 0.842 131 K CB 2.956 35.424 32.500 -0.053 0.000 1.359 131 K HN -0.118 nan 8.250 nan 0.000 0.441 132 V N 2.169 122.035 119.914 -0.080 0.000 2.686 132 V HA 0.290 4.410 4.120 -0.000 0.000 0.306 132 V C -1.280 174.757 176.094 -0.096 0.000 1.065 132 V CA -0.947 61.281 62.300 -0.120 0.000 0.894 132 V CB 1.831 33.586 31.823 -0.113 0.000 1.004 132 V HN 0.552 nan 8.190 nan 0.000 0.424 133 L N 4.884 126.040 121.223 -0.113 0.000 2.261 133 L HA 0.799 5.139 4.340 -0.000 0.000 0.289 133 L C 0.359 177.200 176.870 -0.049 0.000 1.059 133 L CA 0.028 54.827 54.840 -0.067 0.000 0.816 133 L CB 0.711 42.723 42.059 -0.078 0.000 1.191 133 L HN 0.785 nan 8.230 nan 0.000 0.431 134 A N 5.921 128.751 122.820 0.017 0.000 2.256 134 A HA 0.686 5.006 4.320 -0.000 0.000 0.317 134 A C -0.766 176.999 177.584 0.301 0.000 1.318 134 A CA -0.525 51.539 52.037 0.045 0.000 0.894 134 A CB 0.565 19.504 19.000 -0.101 0.000 1.165 134 A HN 0.515 nan 8.150 nan 0.000 0.525 135 V N 1.797 121.857 119.914 0.244 0.000 2.532 135 V HA 0.750 4.870 4.120 -0.000 0.000 0.295 135 V C 0.803 177.104 176.094 0.344 0.000 1.041 135 V CA -0.103 62.363 62.300 0.276 0.000 0.926 135 V CB 1.991 33.891 31.823 0.129 0.000 0.992 135 V HN 1.036 nan 8.190 nan 0.000 0.457 136 G N 2.401 111.289 108.800 0.148 0.000 2.605 136 G HA2 0.722 4.682 3.960 -0.000 0.000 0.304 136 G HA3 0.722 4.682 3.960 -0.000 0.000 0.304 136 G C -0.713 174.154 174.900 -0.054 0.000 1.333 136 G CA -0.122 44.991 45.100 0.021 0.000 0.973 136 G HN 1.142 nan 8.290 nan 0.000 0.507 137 A N 2.785 125.599 122.820 -0.009 0.000 2.459 137 A HA 0.844 5.164 4.320 -0.000 0.000 0.296 137 A C -0.892 176.676 177.584 -0.026 0.000 1.039 137 A CA -0.674 51.349 52.037 -0.023 0.000 0.698 137 A CB 1.935 20.927 19.000 -0.014 0.000 1.261 137 A HN 0.451 nan 8.150 nan 0.000 0.405 138 E N 0.835 121.017 120.200 -0.031 0.000 2.275 138 E HA 0.583 4.933 4.350 -0.000 0.000 0.270 138 E C -0.907 175.677 176.600 -0.026 0.000 0.882 138 E CA -0.493 55.883 56.400 -0.039 0.000 0.758 138 E CB 2.210 31.878 29.700 -0.054 0.000 1.195 138 E HN 0.879 nan 8.360 nan 0.000 0.419 139 A N 4.210 127.014 122.820 -0.027 0.000 3.218 139 A HA 0.285 4.605 4.320 -0.000 0.000 0.321 139 A C 0.984 178.557 177.584 -0.018 0.000 1.012 139 A CA -0.281 51.750 52.037 -0.011 0.000 0.948 139 A CB -0.437 18.560 19.000 -0.006 0.000 1.050 139 A HN 0.619 nan 8.150 nan 0.000 0.492 140 L N 0.464 121.659 121.223 -0.046 0.000 2.187 140 L HA -0.208 4.131 4.340 -0.000 0.000 0.213 140 L C 2.797 179.652 176.870 -0.024 0.000 1.100 140 L CA 1.728 56.507 54.840 -0.102 0.000 0.765 140 L CB -0.268 41.671 42.059 -0.199 0.000 0.904 140 L HN 0.753 nan 8.230 nan 0.000 0.437 141 S N -0.827 114.918 115.700 0.075 0.000 2.440 141 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 141 S C 1.889 176.646 174.600 0.261 0.000 1.010 141 S CA 0.902 59.240 58.200 0.229 0.000 0.972 141 S CB -0.193 63.222 63.200 0.358 0.000 0.774 141 S HN 0.252 nan 8.310 nan 0.000 0.501 142 K N 1.641 122.120 120.400 0.131 0.000 2.228 142 K HA 0.280 4.600 4.320 -0.000 0.000 0.202 142 K C 1.754 178.428 176.600 0.123 0.000 1.051 142 K CA 1.028 57.393 56.287 0.130 0.000 0.960 142 K CB -0.325 32.233 32.500 0.097 0.000 0.743 142 K HN 0.834 nan 8.250 nan 0.000 0.458 143 I N -3.209 117.397 120.570 0.060 0.000 4.154 143 I HA 0.325 4.494 4.170 -0.000 0.000 0.334 143 I C 0.222 176.402 176.117 0.106 0.000 1.371 143 I CA -0.521 60.826 61.300 0.078 0.000 1.110 143 I CB 0.509 38.452 38.000 -0.096 0.000 1.085 143 I HN -0.174 nan 8.210 nan 0.000 0.398 144 I N 2.570 123.152 120.570 0.019 0.000 2.581 144 I HA 0.128 4.298 4.170 -0.000 0.000 0.288 144 I C -0.375 175.704 176.117 -0.062 0.000 1.047 144 I CA -0.062 61.194 61.300 -0.073 0.000 1.374 144 I CB 0.971 38.807 38.000 -0.273 0.000 1.423 144 I HN 0.144 nan 8.210 nan 0.000 0.549 145 D N 6.073 126.467 120.400 -0.011 0.000 2.411 145 D HA 0.087 4.727 4.640 -0.000 0.000 0.225 145 D C 0.222 176.568 176.300 0.077 0.000 1.156 145 D CA -0.192 53.859 54.000 0.086 0.000 0.874 145 D CB 0.323 41.184 40.800 0.100 0.000 1.034 145 D HN 0.383 nan 8.370 nan 0.000 0.502 146 W N 2.665 124.071 121.300 0.177 0.000 2.662 146 W HA -0.026 4.634 4.660 0.000 0.000 0.249 146 W C 1.150 177.864 176.519 0.325 0.000 1.251 146 W CA 0.266 57.762 57.345 0.252 0.000 1.277 146 W CB -0.406 29.148 29.460 0.157 0.000 1.140 146 W HN 0.509 nan 8.180 nan 0.000 0.645 147 N N -1.129 117.793 118.700 0.370 0.000 2.322 147 N HA -0.057 4.683 4.740 -0.000 0.000 0.181 147 N C 0.009 175.628 175.510 0.182 0.000 1.088 147 N CA 0.079 53.312 53.050 0.306 0.000 0.885 147 N CB 0.069 38.694 38.487 0.231 0.000 1.013 147 N HN -0.085 nan 8.380 nan 0.000 0.472 148 D N 1.546 122.028 120.400 0.137 0.000 2.608 148 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 148 D C 1.404 177.735 176.300 0.052 0.000 1.123 148 D CA -0.322 53.724 54.000 0.077 0.000 1.030 148 D CB 0.167 41.002 40.800 0.059 0.000 1.093 148 D HN 0.179 nan 8.370 nan 0.000 0.497 149 R N 2.039 122.563 120.500 0.040 0.000 2.228 149 R HA -0.313 4.027 4.340 -0.000 0.000 0.259 149 R C 1.625 177.948 176.300 0.039 0.000 1.183 149 R CA 1.676 57.775 56.100 -0.001 0.000 1.002 149 R CB -0.612 29.622 30.300 -0.112 0.000 0.879 149 R HN 0.318 nan 8.270 nan 0.000 0.467 150 A N 0.628 123.480 122.820 0.053 0.000 1.972 150 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 150 A C 2.216 179.764 177.584 -0.060 0.000 1.169 150 A CA 1.977 54.046 52.037 0.052 0.000 0.635 150 A CB -0.515 18.500 19.000 0.025 0.000 0.810 150 A HN 0.732 nan 8.150 nan 0.000 0.446 151 T N -4.544 109.962 114.554 -0.080 0.000 3.026 151 T HA 0.431 4.780 4.350 -0.000 0.000 0.245 151 T C 1.979 176.553 174.700 -0.210 0.000 1.004 151 T CA 0.914 62.916 62.100 -0.164 0.000 1.069 151 T CB -0.482 68.400 68.868 0.024 0.000 1.005 151 T HN 0.556 nan 8.240 nan 0.000 0.472 152 A N 1.942 124.684 122.820 -0.129 0.000 2.093 152 A HA 0.013 4.332 4.320 -0.000 0.000 0.222 152 A C 2.361 179.779 177.584 -0.276 0.000 1.162 152 A CA 1.944 53.882 52.037 -0.165 0.000 0.655 152 A CB -1.051 17.997 19.000 0.080 0.000 0.805 152 A HN 1.003 nan 8.150 nan 0.000 0.461 153 V N -4.164 115.480 119.914 -0.449 0.000 3.621 153 V HA 0.257 4.376 4.120 -0.000 0.000 0.285 153 V C 1.647 177.478 176.094 -0.440 0.000 1.346 153 V CA 0.821 62.676 62.300 -0.741 0.000 1.104 153 V CB 0.043 31.476 31.823 -0.650 0.000 0.913 153 V HN 0.262 nan 8.190 nan 0.000 0.432 154 L N -0.631 120.326 121.223 -0.443 0.000 2.316 154 L HA 0.571 4.911 4.340 -0.000 0.000 0.207 154 L C 0.729 177.280 176.870 -0.531 0.000 1.070 154 L CA 0.977 55.486 54.840 -0.551 0.000 0.820 154 L CB -0.114 41.467 42.059 -0.797 0.000 0.992 154 L HN 0.233 nan 8.230 nan 0.000 0.466 155 F N -0.286 119.616 119.950 -0.079 0.000 2.377 155 F HA 0.650 5.176 4.527 -0.000 0.000 0.328 155 F C 1.000 176.805 175.800 0.008 0.000 1.094 155 F CA -0.557 57.419 58.000 -0.040 0.000 1.093 155 F CB 0.831 39.792 39.000 -0.066 0.000 1.214 155 F HN -0.034 nan 8.300 nan 0.000 0.518 156 G N 0.354 109.312 108.800 0.263 0.000 2.642 156 G HA2 0.509 4.469 3.960 -0.000 0.000 0.293 156 G HA3 0.509 4.469 3.960 -0.000 0.000 0.293 156 G C -1.895 173.083 174.900 0.130 0.000 1.341 156 G CA -0.749 44.462 45.100 0.185 0.000 0.916 156 G HN 0.390 nan 8.290 nan 0.000 0.474 157 D N -0.664 119.788 120.400 0.087 0.000 2.181 157 D HA 0.723 5.363 4.640 -0.000 0.000 0.248 157 D C 0.461 176.740 176.300 -0.035 0.000 1.020 157 D CA 0.379 54.398 54.000 0.031 0.000 0.891 157 D CB 1.916 42.736 40.800 0.034 0.000 1.187 157 D HN 0.813 nan 8.370 nan 0.000 0.443 158 G N -1.025 107.750 108.800 -0.041 0.000 2.368 158 G HA2 0.573 4.532 3.960 -0.000 0.000 0.293 158 G HA3 0.573 4.532 3.960 -0.000 0.000 0.293 158 G C -1.269 173.610 174.900 -0.035 0.000 1.467 158 G CA -0.505 44.543 45.100 -0.087 0.000 0.804 158 G HN 0.579 nan 8.290 nan 0.000 0.535 159 G N -1.613 107.177 108.800 -0.017 0.000 2.696 159 G HA2 0.950 4.910 3.960 -0.000 0.000 0.295 159 G HA3 0.950 4.910 3.960 -0.000 0.000 0.295 159 G C -0.425 174.444 174.900 -0.051 0.000 1.398 159 G CA 0.235 45.333 45.100 -0.004 0.000 0.920 159 G HN 1.654 nan 8.290 nan 0.000 0.492 160 G N -1.284 107.449 108.800 -0.112 0.000 2.704 160 G HA2 0.950 4.910 3.960 -0.000 0.000 0.293 160 G HA3 0.950 4.910 3.960 -0.000 0.000 0.293 160 G C -1.099 173.749 174.900 -0.087 0.000 1.421 160 G CA 0.212 45.215 45.100 -0.163 0.000 0.870 160 G HN 1.739 nan 8.290 nan 0.000 0.492 161 A N -0.771 122.068 122.820 0.031 0.000 2.594 161 A HA 1.057 5.377 4.320 -0.000 0.000 0.295 161 A C -0.629 177.128 177.584 0.289 0.000 1.071 161 A CA -0.004 52.152 52.037 0.197 0.000 0.685 161 A CB 1.597 20.663 19.000 0.111 0.000 1.285 161 A HN 2.475 nan 8.150 nan 0.000 0.405 162 A N 0.222 123.254 122.820 0.353 0.000 2.549 162 A HA 0.712 5.032 4.320 -0.000 0.000 0.297 162 A C -1.346 176.306 177.584 0.114 0.000 1.061 162 A CA -0.443 51.755 52.037 0.269 0.000 0.690 162 A CB 1.383 20.647 19.000 0.440 0.000 1.287 162 A HN 1.512 nan 8.150 nan 0.000 0.402 163 V N 1.857 121.782 119.914 0.018 0.000 2.394 163 V HA 0.450 4.570 4.120 -0.000 0.000 0.282 163 V C -0.237 175.842 176.094 -0.026 0.000 1.031 163 V CA -0.357 61.923 62.300 -0.032 0.000 0.881 163 V CB 1.421 33.193 31.823 -0.084 0.000 0.982 163 V HN 0.659 nan 8.190 nan 0.000 0.451 164 V N 4.673 124.584 119.914 -0.005 0.000 2.435 164 V HA 0.970 5.090 4.120 -0.000 0.000 0.290 164 V C 0.588 176.691 176.094 0.015 0.000 1.030 164 V CA 0.336 62.662 62.300 0.043 0.000 0.881 164 V CB 1.268 33.145 31.823 0.091 0.000 0.983 164 V HN 1.075 nan 8.190 nan 0.000 0.445 165 G N 3.387 112.200 108.800 0.023 0.000 2.554 165 G HA2 0.381 4.341 3.960 -0.000 0.000 0.306 165 G HA3 0.381 4.341 3.960 -0.000 0.000 0.306 165 G C -1.318 173.588 174.900 0.011 0.000 1.320 165 G CA -0.883 44.219 45.100 0.003 0.000 0.800 165 G HN 0.597 nan 8.290 nan 0.000 0.481 166 K N -0.053 120.346 120.400 -0.002 0.000 2.412 166 K HA 0.439 4.759 4.320 -0.000 0.000 0.281 166 K C 0.253 176.838 176.600 -0.025 0.000 1.027 166 K CA -0.170 56.118 56.287 0.003 0.000 0.989 166 K CB 0.517 33.016 32.500 -0.002 0.000 0.935 166 K HN 0.690 nan 8.250 nan 0.000 0.475 167 V N 0.948 120.855 119.914 -0.012 0.000 3.046 167 V HA 0.540 4.660 4.120 -0.000 0.000 0.316 167 V C -0.081 176.014 176.094 0.002 0.000 1.104 167 V CA -1.352 60.917 62.300 -0.052 0.000 1.006 167 V CB 1.479 33.252 31.823 -0.084 0.000 1.058 167 V HN 0.805 nan 8.190 nan 0.000 0.440 168 R N 0.481 120.965 120.500 -0.027 0.000 2.811 168 R HA 0.137 4.477 4.340 -0.000 0.000 0.265 168 R C 0.152 176.577 176.300 0.208 0.000 1.026 168 R CA -0.086 56.052 56.100 0.063 0.000 1.142 168 R CB 0.214 30.520 30.300 0.009 0.000 1.027 168 R HN 0.894 nan 8.270 nan 0.000 0.465 169 E N 0.239 120.533 120.200 0.157 0.000 2.452 169 E HA 0.033 4.383 4.350 -0.000 0.000 0.261 169 E C 0.827 177.502 176.600 0.125 0.000 0.987 169 E CA 1.606 58.079 56.400 0.122 0.000 0.926 169 E CB 0.468 30.210 29.700 0.070 0.000 0.934 169 E HN 0.649 nan 8.360 nan 0.000 0.452 170 G N 2.522 111.336 108.800 0.023 0.000 2.234 170 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 170 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 170 G C -0.229 174.486 174.900 -0.308 0.000 0.997 170 G CA 0.305 45.306 45.100 -0.166 0.000 0.623 170 G HN 0.434 nan 8.290 nan 0.000 0.514 171 Y N 0.008 120.302 120.300 -0.011 0.000 2.654 171 Y HA 0.663 5.213 4.550 -0.000 0.000 0.327 171 Y C 1.149 177.011 175.900 -0.065 0.000 1.122 171 Y CA 0.062 58.138 58.100 -0.040 0.000 1.227 171 Y CB 1.030 39.443 38.460 -0.079 0.000 1.370 171 Y HN 1.341 nan 8.280 nan 0.000 0.528 172 G N -0.377 108.447 108.800 0.039 0.000 2.660 172 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.247 172 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.247 172 G C -1.275 173.506 174.900 -0.199 0.000 1.328 172 G CA -1.243 43.781 45.100 -0.126 0.000 0.884 172 G HN 0.415 nan 8.290 nan 0.000 0.531 173 F N 1.036 120.940 119.950 -0.076 0.000 2.578 173 F HA 0.370 4.897 4.527 0.000 0.000 0.381 173 F C 2.090 177.725 175.800 -0.275 0.000 1.069 173 F CA 0.630 58.460 58.000 -0.282 0.000 1.231 173 F CB 0.862 39.571 39.000 -0.483 0.000 1.086 173 F HN 0.457 nan 8.300 nan 0.000 0.564 174 R N 0.612 121.029 120.500 -0.139 0.000 2.195 174 R HA 0.152 4.492 4.340 -0.000 0.000 0.197 174 R C -0.078 176.119 176.300 -0.172 0.000 0.990 174 R CA 0.765 56.784 56.100 -0.134 0.000 1.048 174 R CB 0.412 30.622 30.300 -0.150 0.000 0.997 174 R HN 0.740 nan 8.270 nan 0.000 0.502 175 S N -1.325 114.194 115.700 -0.303 0.000 2.615 175 S HA 0.529 4.998 4.470 -0.000 0.000 0.268 175 S C -1.379 172.938 174.600 -0.472 0.000 1.146 175 S CA -0.973 57.071 58.200 -0.260 0.000 0.818 175 S CB 1.354 64.484 63.200 -0.115 0.000 1.111 175 S HN -0.019 nan 8.310 nan 0.000 0.465 176 F N -0.096 119.814 119.950 -0.065 0.000 2.596 176 F HA 0.703 5.230 4.527 0.000 0.000 0.311 176 F C -0.794 174.980 175.800 -0.043 0.000 1.116 176 F CA -0.711 57.239 58.000 -0.083 0.000 0.957 176 F CB 2.469 41.361 39.000 -0.180 0.000 1.250 176 F HN 0.587 nan 8.300 nan 0.000 0.444 177 V N 4.879 124.915 119.914 0.204 0.000 2.483 177 V HA 0.632 4.752 4.120 -0.000 0.000 0.297 177 V C -0.818 175.355 176.094 0.132 0.000 1.027 177 V CA -0.626 61.771 62.300 0.163 0.000 0.855 177 V CB 2.003 33.940 31.823 0.191 0.000 0.995 177 V HN 0.562 nan 8.190 nan 0.000 0.424 178 L N 4.233 125.461 121.223 0.008 0.000 2.431 178 L HA 1.001 5.341 4.340 -0.000 0.000 0.266 178 L C 0.219 176.924 176.870 -0.274 0.000 0.978 178 L CA -0.273 54.449 54.840 -0.198 0.000 0.822 178 L CB 2.446 44.181 42.059 -0.540 0.000 1.310 178 L HN 0.776 nan 8.230 nan 0.000 0.409 179 G N 1.077 109.460 108.800 -0.696 0.000 2.649 179 G HA2 0.880 4.840 3.960 -0.000 0.000 0.290 179 G HA3 0.880 4.840 3.960 -0.000 0.000 0.290 179 G C -2.170 171.807 174.900 -1.539 0.000 1.426 179 G CA -0.088 44.365 45.100 -1.078 0.000 0.794 179 G HN 0.834 nan 8.290 nan 0.000 0.483 180 A N -0.367 121.752 122.820 -1.168 0.000 2.612 180 A HA 0.761 5.081 4.320 -0.000 0.000 0.293 180 A C -2.162 175.391 177.584 -0.052 0.000 1.075 180 A CA -0.408 51.276 52.037 -0.588 0.000 0.680 180 A CB 2.386 21.261 19.000 -0.207 0.000 1.279 180 A HN 0.826 nan 8.150 nan 0.000 0.411 181 D N 0.599 121.126 120.400 0.212 0.000 2.328 181 D HA 0.415 5.055 4.640 -0.000 0.000 0.243 181 D C 0.969 177.361 176.300 0.152 0.000 1.324 181 D CA 0.454 54.622 54.000 0.280 0.000 0.966 181 D CB 0.810 41.892 40.800 0.471 0.000 1.324 181 D HN 0.692 nan 8.370 nan 0.000 0.549 182 G N 1.428 110.284 108.800 0.092 0.000 2.559 182 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 182 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 182 G C 1.392 176.326 174.900 0.056 0.000 1.126 182 G CA 1.291 46.426 45.100 0.058 0.000 0.778 182 G HN 0.535 nan 8.290 nan 0.000 0.543 183 T N -2.056 112.541 114.554 0.071 0.000 2.929 183 T HA 0.072 4.422 4.350 -0.000 0.000 0.271 183 T C 1.918 176.653 174.700 0.059 0.000 1.085 183 T CA 1.120 63.257 62.100 0.061 0.000 1.125 183 T CB 0.007 68.917 68.868 0.070 0.000 0.874 183 T HN 0.175 nan 8.240 nan 0.000 0.494 184 G N -0.067 108.767 108.800 0.058 0.000 3.678 184 G HA2 0.560 4.520 3.960 -0.000 0.000 0.287 184 G HA3 0.560 4.520 3.960 -0.000 0.000 0.287 184 G C 1.183 176.117 174.900 0.058 0.000 1.280 184 G CA 0.126 45.252 45.100 0.043 0.000 1.118 184 G HN 0.574 nan 8.290 nan 0.000 0.563 185 A N 1.446 124.309 122.820 0.071 0.000 1.969 185 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 185 A C 2.227 179.932 177.584 0.202 0.000 1.169 185 A CA 1.594 53.688 52.037 0.095 0.000 0.635 185 A CB -0.140 18.885 19.000 0.042 0.000 0.810 185 A HN 0.511 nan 8.150 nan 0.000 0.445 186 K N -0.610 119.904 120.400 0.191 0.000 2.432 186 K HA -0.021 4.299 4.320 -0.000 0.000 0.196 186 K C 0.968 177.849 176.600 0.468 0.000 1.038 186 K CA 1.022 57.515 56.287 0.344 0.000 0.986 186 K CB 0.013 32.614 32.500 0.168 0.000 0.782 186 K HN 0.233 nan 8.250 nan 0.000 0.485 187 E N 0.987 121.359 120.200 0.288 0.000 2.072 187 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 187 E C 0.334 177.040 176.600 0.176 0.000 0.985 187 E CA 0.748 57.279 56.400 0.218 0.000 0.801 187 E CB -0.063 29.685 29.700 0.081 0.000 0.750 187 E HN 0.292 nan 8.360 nan 0.000 0.452 188 L N 0.251 121.580 121.223 0.176 0.000 2.580 188 L HA 0.324 4.664 4.340 -0.000 0.000 0.266 188 L C -1.630 175.348 176.870 0.181 0.000 0.955 188 L CA -0.991 53.891 54.840 0.071 0.000 0.886 188 L CB 1.265 43.366 42.059 0.071 0.000 1.263 188 L HN 0.050 nan 8.230 nan 0.000 0.406 189 Y N 2.052 122.463 120.300 0.186 0.000 2.656 189 Y HA 0.749 5.299 4.550 0.001 0.000 0.334 189 Y C -1.678 174.325 175.900 0.172 0.000 1.179 189 Y CA -1.142 57.050 58.100 0.153 0.000 1.050 189 Y CB 1.120 39.657 38.460 0.128 0.000 1.308 189 Y HN 0.707 nan 8.280 nan 0.000 0.456 190 H N 1.589 120.875 119.070 0.360 0.000 3.224 190 H HA 0.718 5.274 4.556 -0.000 0.000 0.331 190 H C -1.114 174.324 175.328 0.184 0.000 1.002 190 H CA -0.202 55.990 56.048 0.240 0.000 1.473 190 H CB 1.601 31.416 29.762 0.089 0.000 1.830 190 H HN 1.256 nan 8.280 nan 0.000 0.485 191 A N 2.793 125.714 122.820 0.167 0.000 2.386 191 A HA 0.380 4.700 4.320 -0.000 0.000 0.246 191 A C 0.843 178.557 177.584 0.217 0.000 1.089 191 A CA 0.398 52.510 52.037 0.126 0.000 0.790 191 A CB 0.236 19.245 19.000 0.016 0.000 1.042 191 A HN 0.908 nan 8.150 nan 0.000 0.497 192 C N -1.003 118.372 119.300 0.126 0.000 3.250 192 C HA 0.329 4.789 4.460 -0.000 0.000 0.171 192 C C 2.036 177.065 174.990 0.066 0.000 2.610 192 C CA 0.924 60.009 59.018 0.112 0.000 1.049 192 C CB -0.394 27.401 27.740 0.091 0.000 1.243 192 C HN 0.572 nan 8.230 nan 0.000 0.713 193 V N 2.265 122.209 119.914 0.049 0.000 2.825 193 V HA 0.382 4.502 4.120 -0.000 0.000 0.246 193 V C 1.159 177.264 176.094 0.020 0.000 1.068 193 V CA 1.240 63.562 62.300 0.035 0.000 1.088 193 V CB -0.381 31.465 31.823 0.038 0.000 0.733 193 V HN 0.694 nan 8.190 nan 0.000 0.468 194 A N 1.494 124.320 122.820 0.010 0.000 2.301 194 A HA 0.624 4.944 4.320 -0.000 0.000 0.312 194 A C -1.550 176.018 177.584 -0.026 0.000 1.182 194 A CA -1.305 50.725 52.037 -0.011 0.000 0.826 194 A CB 0.615 19.602 19.000 -0.021 0.000 1.134 194 A HN 0.226 nan 8.150 nan 0.000 0.501 195 P HA 0.144 nan 4.420 nan 0.000 0.257 195 P C -0.441 176.811 177.300 -0.079 0.000 1.281 195 P CA 0.250 63.323 63.100 -0.044 0.000 0.826 195 P CB -0.021 31.662 31.700 -0.028 0.000 1.237 196 R N -1.699 118.743 120.500 -0.097 0.000 2.709 196 R HA 0.511 4.851 4.340 -0.000 0.000 0.270 196 R C -1.288 174.930 176.300 -0.137 0.000 1.038 196 R CA -0.913 55.106 56.100 -0.135 0.000 0.872 196 R CB -0.046 30.197 30.300 -0.096 0.000 1.259 196 R HN -0.213 nan 8.270 nan 0.000 0.473 197 L N 1.020 122.141 121.223 -0.170 0.000 2.448 197 L HA 0.533 4.873 4.340 -0.000 0.000 0.258 197 L C -1.443 175.380 176.870 -0.079 0.000 1.104 197 L CA -2.469 52.292 54.840 -0.132 0.000 0.800 197 L CB 1.270 43.229 42.059 -0.168 0.000 1.241 197 L HN 0.550 nan 8.230 nan 0.000 0.472 198 P HA -0.173 nan 4.420 nan 0.000 0.216 198 P C 0.534 177.818 177.300 -0.027 0.000 1.150 198 P CA 1.135 64.217 63.100 -0.031 0.000 0.837 198 P CB 0.024 31.714 31.700 -0.017 0.000 0.786 199 D N -1.974 118.409 120.400 -0.028 0.000 2.336 199 D HA 0.048 4.688 4.640 -0.000 0.000 0.229 199 D C 1.447 177.729 176.300 -0.028 0.000 1.061 199 D CA 0.773 54.762 54.000 -0.019 0.000 0.875 199 D CB -0.676 40.120 40.800 -0.007 0.000 0.904 199 D HN 0.267 nan 8.370 nan 0.000 0.525 200 G N -0.140 108.633 108.800 -0.045 0.000 2.308 200 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.221 200 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.221 200 G C 0.547 175.404 174.900 -0.072 0.000 1.032 200 G CA 0.092 45.163 45.100 -0.049 0.000 0.623 200 G HN 0.438 nan 8.290 nan 0.000 0.506 201 T N 2.136 116.639 114.554 -0.085 0.000 2.656 201 T HA 0.311 4.661 4.350 -0.000 0.000 0.263 201 T C 0.708 175.302 174.700 -0.178 0.000 1.017 201 T CA 1.236 63.264 62.100 -0.120 0.000 1.216 201 T CB 0.876 69.665 68.868 -0.132 0.000 0.989 201 T HN 0.804 nan 8.240 nan 0.000 0.507 202 S N 5.073 120.692 115.700 -0.136 0.000 2.430 202 S HA 0.292 4.761 4.470 -0.000 0.000 0.282 202 S C 0.511 175.014 174.600 -0.161 0.000 1.186 202 S CA -0.810 57.313 58.200 -0.129 0.000 1.060 202 S CB -0.206 62.951 63.200 -0.072 0.000 0.966 202 S HN 0.522 nan 8.310 nan 0.000 0.501 203 M N 4.871 124.327 119.600 -0.239 0.000 2.238 203 M HA 0.214 4.694 4.480 -0.000 0.000 0.347 203 M C 0.311 176.613 176.300 0.002 0.000 1.173 203 M CA 0.259 55.422 55.300 -0.229 0.000 1.147 203 M CB 0.630 33.020 32.600 -0.350 0.000 1.547 203 M HN 0.499 nan 8.290 nan 0.000 0.455 204 K N 1.334 121.833 120.400 0.166 0.000 2.098 204 K HA 0.201 4.521 4.320 -0.000 0.000 0.258 204 K C 0.509 177.126 176.600 0.029 0.000 0.973 204 K CA -0.532 55.810 56.287 0.091 0.000 0.898 204 K CB 0.647 33.215 32.500 0.114 0.000 1.057 204 K HN 0.687 nan 8.250 nan 0.000 0.447 205 N N 1.700 120.397 118.700 -0.004 0.000 2.627 205 N HA -0.130 4.610 4.740 -0.000 0.000 0.196 205 N C -0.292 175.155 175.510 -0.105 0.000 1.268 205 N CA 0.011 53.033 53.050 -0.045 0.000 0.904 205 N CB -0.013 38.477 38.487 0.005 0.000 1.016 205 N HN 0.416 nan 8.380 nan 0.000 0.448 206 R N -0.668 119.768 120.500 -0.107 0.000 2.888 206 R HA 0.382 4.722 4.340 -0.000 0.000 0.264 206 R C -0.994 175.236 176.300 -0.117 0.000 1.045 206 R CA -1.015 55.031 56.100 -0.091 0.000 0.962 206 R CB 0.979 31.297 30.300 0.030 0.000 1.210 206 R HN -0.017 nan 8.270 nan 0.000 0.479 207 L N 2.835 124.065 121.223 0.011 0.000 2.456 207 L HA 0.202 4.542 4.340 -0.000 0.000 0.277 207 L C -1.001 175.864 176.870 -0.009 0.000 1.124 207 L CA -0.339 54.540 54.840 0.065 0.000 0.880 207 L CB 0.053 42.193 42.059 0.136 0.000 1.192 207 L HN 0.631 nan 8.230 nan 0.000 0.463 208 Y N 6.839 126.969 120.300 -0.284 0.000 2.453 208 Y HA 0.623 5.173 4.550 -0.000 0.000 0.326 208 Y C -0.415 175.283 175.900 -0.338 0.000 1.186 208 Y CA -0.962 56.903 58.100 -0.393 0.000 1.200 208 Y CB 1.460 39.456 38.460 -0.773 0.000 1.247 208 Y HN 0.634 nan 8.280 nan 0.000 0.482 209 M N 5.497 124.218 119.600 -1.465 0.000 2.373 209 M HA 0.234 4.714 4.480 -0.000 0.000 0.290 209 M C -2.123 173.641 176.300 -0.894 0.000 1.143 209 M CA -0.505 54.262 55.300 -0.889 0.000 0.949 209 M CB 1.520 33.937 32.600 -0.305 0.000 1.756 209 M HN 0.784 nan 8.290 nan 0.000 0.494 210 N N 2.766 121.220 118.700 -0.409 0.000 3.105 210 N HA 0.244 4.984 4.740 -0.000 0.000 0.256 210 N C 0.807 176.299 175.510 -0.030 0.000 1.174 210 N CA 0.616 53.597 53.050 -0.116 0.000 1.030 210 N CB 0.930 39.481 38.487 0.107 0.000 1.305 210 N HN 0.974 nan 8.380 nan 0.000 0.509 211 G N 2.889 111.658 108.800 -0.050 0.000 2.649 211 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.220 211 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.220 211 G C 1.552 176.503 174.900 0.086 0.000 1.189 211 G CA 0.818 45.931 45.100 0.023 0.000 0.777 211 G HN 0.469 nan 8.290 nan 0.000 0.602 212 R N 0.566 121.095 120.500 0.048 0.000 2.113 212 R HA -0.067 4.273 4.340 -0.000 0.000 0.244 212 R C 2.564 178.928 176.300 0.106 0.000 1.142 212 R CA 1.581 57.707 56.100 0.043 0.000 0.953 212 R CB -0.577 29.729 30.300 0.010 0.000 0.860 212 R HN 0.365 nan 8.270 nan 0.000 0.438 213 E N -0.043 120.220 120.200 0.105 0.000 2.046 213 E HA -0.068 4.281 4.350 -0.000 0.000 0.190 213 E C 2.151 178.857 176.600 0.176 0.000 0.982 213 E CA 1.112 57.588 56.400 0.126 0.000 0.800 213 E CB -0.391 29.371 29.700 0.103 0.000 0.756 213 E HN 0.111 nan 8.360 nan 0.000 0.449 214 V N 1.515 121.528 119.914 0.165 0.000 2.380 214 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 214 V C 2.167 178.394 176.094 0.221 0.000 1.063 214 V CA 1.761 64.193 62.300 0.219 0.000 1.055 214 V CB -0.599 31.349 31.823 0.209 0.000 0.657 214 V HN 0.137 nan 8.190 nan 0.000 0.455 215 F N 1.024 120.998 119.950 0.039 0.000 2.113 215 F HA -0.101 4.425 4.527 -0.000 0.000 0.297 215 F C 2.329 178.092 175.800 -0.061 0.000 1.103 215 F CA 1.651 59.626 58.000 -0.043 0.000 1.248 215 F CB -0.348 38.624 39.000 -0.046 0.000 0.999 215 F HN 0.023 nan 8.300 nan 0.000 0.475 216 K N -0.326 120.294 120.400 0.365 0.000 1.987 216 K HA -0.266 4.054 4.320 -0.000 0.000 0.216 216 K C 2.059 178.710 176.600 0.085 0.000 1.051 216 K CA 2.162 58.585 56.287 0.227 0.000 0.942 216 K CB -1.124 31.473 32.500 0.161 0.000 0.722 216 K HN 0.309 nan 8.250 nan 0.000 0.444 217 F N 1.920 121.848 119.950 -0.038 0.000 2.032 217 F HA -0.383 4.144 4.527 -0.000 0.000 0.297 217 F C 2.290 177.958 175.800 -0.219 0.000 1.125 217 F CA 1.948 59.897 58.000 -0.086 0.000 1.202 217 F CB -0.871 38.130 39.000 0.002 0.000 0.958 217 F HN 0.100 nan 8.300 nan 0.000 0.491 218 A N 0.343 122.859 122.820 -0.507 0.000 1.869 218 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 218 A C 2.325 179.476 177.584 -0.722 0.000 1.203 218 A CA 3.223 54.645 52.037 -1.026 0.000 0.638 218 A CB -1.630 16.446 19.000 -1.540 0.000 0.831 218 A HN 0.410 nan 8.150 nan 0.000 0.450 219 V N -0.075 119.504 119.914 -0.559 0.000 2.282 219 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 219 V C 2.632 178.548 176.094 -0.296 0.000 1.057 219 V CA 2.531 64.603 62.300 -0.381 0.000 1.032 219 V CB -1.032 30.645 31.823 -0.244 0.000 0.645 219 V HN 0.550 nan 8.190 nan 0.000 0.447 220 R N -0.396 119.933 120.500 -0.286 0.000 2.062 220 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 220 R C 2.322 178.414 176.300 -0.347 0.000 1.136 220 R CA 1.389 57.334 56.100 -0.258 0.000 0.948 220 R CB -0.770 29.401 30.300 -0.214 0.000 0.845 220 R HN 0.379 nan 8.270 nan 0.000 0.430 221 V N 1.776 121.368 119.914 -0.536 0.000 2.219 221 V HA -0.360 3.760 4.120 -0.000 0.000 0.248 221 V C 2.428 178.315 176.094 -0.343 0.000 1.053 221 V CA 2.175 64.097 62.300 -0.631 0.000 1.009 221 V CB -0.462 30.759 31.823 -1.002 0.000 0.636 221 V HN 0.341 nan 8.190 nan 0.000 0.445 222 M N -0.316 119.126 119.600 -0.264 0.000 2.088 222 M HA -0.297 4.183 4.480 -0.000 0.000 0.256 222 M C 2.207 178.463 176.300 -0.073 0.000 1.071 222 M CA 2.547 57.796 55.300 -0.084 0.000 1.097 222 M CB -1.056 31.497 32.600 -0.077 0.000 1.315 222 M HN 0.522 nan 8.290 nan 0.000 0.406 223 N N -0.347 118.275 118.700 -0.131 0.000 2.013 223 N HA -0.169 4.571 4.740 -0.000 0.000 0.195 223 N C 1.477 176.942 175.510 -0.074 0.000 1.051 223 N CA 2.300 55.289 53.050 -0.102 0.000 0.851 223 N CB 0.005 38.416 38.487 -0.126 0.000 1.044 223 N HN 0.314 nan 8.380 nan 0.000 0.422 224 T N 0.923 115.409 114.554 -0.112 0.000 2.684 224 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 224 T C 1.996 176.673 174.700 -0.037 0.000 1.036 224 T CA 1.499 63.545 62.100 -0.089 0.000 1.148 224 T CB -0.544 68.238 68.868 -0.144 0.000 0.863 224 T HN 0.459 nan 8.240 nan 0.000 0.436 225 A N 1.366 124.165 122.820 -0.035 0.000 1.883 225 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 225 A C 2.588 180.228 177.584 0.093 0.000 1.186 225 A CA 2.234 54.315 52.037 0.073 0.000 0.624 225 A CB -1.403 17.692 19.000 0.158 0.000 0.822 225 A HN 0.484 nan 8.150 nan 0.000 0.444 226 T N 0.559 115.166 114.554 0.087 0.000 2.652 226 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 226 T C 1.835 176.595 174.700 0.100 0.000 1.039 226 T CA 1.701 63.874 62.100 0.122 0.000 1.153 226 T CB -0.457 68.500 68.868 0.150 0.000 0.863 226 T HN 0.368 nan 8.240 nan 0.000 0.428 227 L N 0.518 121.780 121.223 0.064 0.000 2.046 227 L HA -0.085 4.254 4.340 -0.000 0.000 0.208 227 L C 2.809 179.701 176.870 0.037 0.000 1.077 227 L CA 1.446 56.314 54.840 0.047 0.000 0.747 227 L CB -0.488 41.581 42.059 0.017 0.000 0.896 227 L HN 0.334 nan 8.230 nan 0.000 0.432 228 E N 0.225 120.447 120.200 0.038 0.000 2.077 228 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 228 E C 2.201 178.825 176.600 0.041 0.000 0.989 228 E CA 1.180 57.604 56.400 0.040 0.000 0.800 228 E CB 0.027 29.761 29.700 0.056 0.000 0.746 228 E HN 0.474 nan 8.360 nan 0.000 0.452 229 A N 0.920 123.772 122.820 0.053 0.000 1.898 229 A HA -0.137 4.182 4.320 -0.000 0.000 0.216 229 A C 2.130 179.712 177.584 -0.004 0.000 1.181 229 A CA 1.153 53.210 52.037 0.034 0.000 0.620 229 A CB -0.551 18.482 19.000 0.054 0.000 0.819 229 A HN 0.297 nan 8.150 nan 0.000 0.442 230 I N -0.636 119.938 120.570 0.008 0.000 2.226 230 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 230 I C 2.634 178.733 176.117 -0.029 0.000 1.100 230 I CA 1.374 62.662 61.300 -0.019 0.000 1.374 230 I CB -0.280 37.733 38.000 0.021 0.000 1.057 230 I HN 0.313 nan 8.210 nan 0.000 0.413 231 E N 1.392 121.588 120.200 -0.006 0.000 2.038 231 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 231 E C 2.126 178.715 176.600 -0.017 0.000 1.000 231 E CA 1.475 57.870 56.400 -0.009 0.000 0.803 231 E CB -0.130 29.573 29.700 0.005 0.000 0.750 231 E HN 0.344 nan 8.360 nan 0.000 0.448 232 K N -0.174 120.219 120.400 -0.011 0.000 2.211 232 K HA -0.043 4.276 4.320 -0.000 0.000 0.203 232 K C 1.816 178.393 176.600 -0.039 0.000 1.050 232 K CA 0.920 57.199 56.287 -0.013 0.000 0.945 232 K CB -0.053 32.449 32.500 0.004 0.000 0.732 232 K HN 0.059 nan 8.250 nan 0.000 0.451 233 A N 0.385 123.166 122.820 -0.065 0.000 2.168 233 A HA 0.075 4.395 4.320 -0.000 0.000 0.215 233 A C 1.132 178.649 177.584 -0.112 0.000 1.152 233 A CA 1.039 53.012 52.037 -0.106 0.000 0.716 233 A CB -0.468 18.443 19.000 -0.148 0.000 0.794 233 A HN 0.480 nan 8.150 nan 0.000 0.465 234 G N -1.348 107.404 108.800 -0.080 0.000 2.248 234 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.263 234 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.263 234 G C -0.171 174.674 174.900 -0.092 0.000 1.082 234 G CA 0.508 45.565 45.100 -0.072 0.000 0.863 234 G HN 0.574 nan 8.290 nan 0.000 0.495 235 L N -1.468 119.701 121.223 -0.090 0.000 2.332 235 L HA 0.921 5.261 4.340 -0.000 0.000 0.242 235 L C 0.533 177.378 176.870 -0.042 0.000 1.127 235 L CA -0.647 54.139 54.840 -0.089 0.000 0.948 235 L CB 1.879 43.840 42.059 -0.162 0.000 1.553 235 L HN 0.437 nan 8.230 nan 0.000 0.419 236 T N -4.706 109.836 114.554 -0.021 0.000 2.887 236 T HA 0.443 4.793 4.350 -0.000 0.000 0.292 236 T C -2.546 172.180 174.700 0.044 0.000 1.087 236 T CA -1.826 60.281 62.100 0.012 0.000 1.009 236 T CB 2.070 70.946 68.868 0.013 0.000 1.203 236 T HN 0.202 nan 8.240 nan 0.000 0.518 237 P HA -0.093 nan 4.420 nan 0.000 0.217 237 P C 0.975 178.386 177.300 0.185 0.000 1.148 237 P CA 1.142 64.353 63.100 0.186 0.000 0.828 237 P CB 0.008 31.792 31.700 0.141 0.000 0.783 238 E N -0.760 119.501 120.200 0.102 0.000 2.268 238 E HA -0.136 4.213 4.350 -0.000 0.000 0.195 238 E C 1.385 178.035 176.600 0.083 0.000 0.995 238 E CA 0.923 57.375 56.400 0.087 0.000 0.836 238 E CB -0.925 28.805 29.700 0.051 0.000 0.763 238 E HN 0.395 nan 8.360 nan 0.000 0.491 239 D N -0.025 120.419 120.400 0.073 0.000 2.347 239 D HA -0.041 4.599 4.640 -0.000 0.000 0.213 239 D C 0.092 176.456 176.300 0.105 0.000 0.985 239 D CA 0.330 54.387 54.000 0.095 0.000 0.879 239 D CB 0.347 41.188 40.800 0.069 0.000 0.919 239 D HN 0.141 nan 8.370 nan 0.000 0.526 240 I N 1.872 122.461 120.570 0.031 0.000 2.337 240 I HA 0.070 4.240 4.170 -0.000 0.000 0.291 240 I C 1.610 177.688 176.117 -0.065 0.000 1.046 240 I CA -0.113 61.114 61.300 -0.121 0.000 1.324 240 I CB 1.410 39.079 38.000 -0.552 0.000 1.409 240 I HN -0.219 nan 8.210 nan 0.000 0.494 241 R N 5.602 126.064 120.500 -0.064 0.000 2.090 241 R HA 0.101 4.440 4.340 -0.000 0.000 0.228 241 R C -0.238 176.051 176.300 -0.019 0.000 1.110 241 R CA 1.369 57.451 56.100 -0.030 0.000 0.973 241 R CB 0.022 30.289 30.300 -0.055 0.000 0.869 241 R HN 0.547 nan 8.270 nan 0.000 0.440 242 L N -0.145 121.013 121.223 -0.109 0.000 2.513 242 L HA 0.420 4.760 4.340 -0.000 0.000 0.261 242 L C -1.668 175.122 176.870 -0.133 0.000 0.945 242 L CA -0.595 54.230 54.840 -0.025 0.000 0.848 242 L CB 1.672 43.708 42.059 -0.039 0.000 1.334 242 L HN -0.083 nan 8.230 nan 0.000 0.407 243 F N 4.453 124.418 119.950 0.025 0.000 2.415 243 F HA 0.601 5.127 4.527 -0.000 0.000 0.348 243 F C 0.027 175.863 175.800 0.061 0.000 1.119 243 F CA -0.722 57.303 58.000 0.041 0.000 1.069 243 F CB 1.706 40.719 39.000 0.021 0.000 1.124 243 F HN 0.046 nan 8.300 nan 0.000 0.472 244 V N 5.817 125.850 119.914 0.199 0.000 2.305 244 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 244 V C -2.228 173.997 176.094 0.218 0.000 1.020 244 V CA -1.511 60.898 62.300 0.181 0.000 0.811 244 V CB 0.896 32.803 31.823 0.140 0.000 1.031 244 V HN 0.513 nan 8.190 nan 0.000 0.439 245 P HA 0.235 nan 4.420 nan 0.000 0.283 245 P C -0.380 177.073 177.300 0.255 0.000 1.271 245 P CA -0.604 62.644 63.100 0.247 0.000 0.841 245 P CB 1.026 32.858 31.700 0.220 0.000 1.122 246 H N 2.011 121.178 119.070 0.161 0.000 3.070 246 H HA -0.013 4.543 4.556 -0.000 0.000 0.313 246 H C 0.088 175.476 175.328 0.100 0.000 0.997 246 H CA -0.097 55.997 56.048 0.076 0.000 1.438 246 H CB 0.540 30.249 29.762 -0.089 0.000 1.455 246 H HN 0.230 nan 8.280 nan 0.000 0.575 247 Q N 4.894 124.651 119.800 -0.072 0.000 3.184 247 Q HA 0.090 4.430 4.340 -0.000 0.000 0.288 247 Q C 0.726 176.523 176.000 -0.338 0.000 1.412 247 Q CA 0.260 55.992 55.803 -0.119 0.000 0.991 247 Q CB 0.563 29.309 28.738 0.012 0.000 1.688 247 Q HN 0.685 nan 8.270 nan 0.000 0.554 248 A N 1.389 123.908 122.820 -0.501 0.000 1.997 248 A HA 0.041 4.361 4.320 -0.000 0.000 0.212 248 A C 0.817 178.338 177.584 -0.105 0.000 1.178 248 A CA 0.481 52.291 52.037 -0.377 0.000 0.698 248 A CB 0.519 19.350 19.000 -0.281 0.000 0.842 248 A HN 0.479 nan 8.150 nan 0.000 0.458 249 N N -0.774 117.901 118.700 -0.043 0.000 2.718 249 N HA 0.071 4.811 4.740 -0.000 0.000 0.260 249 N C -0.114 175.394 175.510 -0.005 0.000 1.089 249 N CA -0.416 52.614 53.050 -0.034 0.000 1.021 249 N CB 1.185 39.661 38.487 -0.018 0.000 1.618 249 N HN -0.015 nan 8.380 nan 0.000 0.554 250 L N 4.252 125.474 121.223 -0.001 0.000 2.043 250 L HA -0.072 4.267 4.340 -0.000 0.000 0.212 250 L C 2.151 179.082 176.870 0.102 0.000 1.075 250 L CA 1.887 56.760 54.840 0.056 0.000 0.752 250 L CB -0.112 41.947 42.059 -0.001 0.000 0.891 250 L HN 0.531 nan 8.230 nan 0.000 0.432 251 R N -0.149 120.388 120.500 0.063 0.000 2.081 251 R HA -0.073 4.266 4.340 -0.000 0.000 0.235 251 R C 2.293 178.614 176.300 0.034 0.000 1.131 251 R CA 1.909 58.069 56.100 0.100 0.000 0.960 251 R CB -1.085 29.310 30.300 0.157 0.000 0.856 251 R HN 0.471 nan 8.270 nan 0.000 0.436 252 I N 0.463 120.962 120.570 -0.117 0.000 2.252 252 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 252 I C 2.295 178.294 176.117 -0.195 0.000 1.102 252 I CA 1.090 62.159 61.300 -0.384 0.000 1.385 252 I CB -0.301 37.401 38.000 -0.497 0.000 1.064 252 I HN 0.015 nan 8.210 nan 0.000 0.414 253 I N 0.625 121.166 120.570 -0.048 0.000 2.163 253 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 253 I C 2.344 178.420 176.117 -0.069 0.000 1.085 253 I CA 1.490 62.794 61.300 0.007 0.000 1.347 253 I CB -0.464 37.625 38.000 0.148 0.000 1.044 253 I HN 0.270 nan 8.210 nan 0.000 0.408 254 D N 1.162 121.578 120.400 0.025 0.000 2.087 254 D HA -0.196 4.444 4.640 -0.000 0.000 0.192 254 D C 2.174 178.390 176.300 -0.139 0.000 0.993 254 D CA 1.882 55.854 54.000 -0.046 0.000 0.828 254 D CB -0.063 40.845 40.800 0.180 0.000 0.968 254 D HN 0.288 nan 8.370 nan 0.000 0.448 255 A N 0.244 123.020 122.820 -0.074 0.000 2.024 255 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 255 A C 2.263 179.759 177.584 -0.146 0.000 1.164 255 A CA 2.329 54.320 52.037 -0.077 0.000 0.643 255 A CB -0.641 18.354 19.000 -0.007 0.000 0.806 255 A HN 0.327 nan 8.150 nan 0.000 0.451 256 A N -0.466 122.242 122.820 -0.186 0.000 1.874 256 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 256 A C 2.202 179.640 177.584 -0.243 0.000 1.189 256 A CA 1.287 53.205 52.037 -0.198 0.000 0.615 256 A CB -0.469 18.427 19.000 -0.173 0.000 0.830 256 A HN 0.519 nan 8.150 nan 0.000 0.443 257 R N 0.196 120.508 120.500 -0.313 0.000 2.094 257 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 257 R C 2.006 178.082 176.300 -0.374 0.000 1.137 257 R CA 2.091 57.928 56.100 -0.437 0.000 0.943 257 R CB -0.329 29.556 30.300 -0.693 0.000 0.850 257 R HN 0.691 nan 8.270 nan 0.000 0.433 258 E N -0.163 119.854 120.200 -0.306 0.000 2.051 258 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 258 E C 2.182 178.673 176.600 -0.181 0.000 0.991 258 E CA 0.823 57.088 56.400 -0.225 0.000 0.799 258 E CB -0.216 29.387 29.700 -0.163 0.000 0.748 258 E HN 0.301 nan 8.360 nan 0.000 0.449 259 R N 0.529 120.929 120.500 -0.166 0.000 2.211 259 R HA -0.117 4.223 4.340 -0.000 0.000 0.240 259 R C 1.673 177.885 176.300 -0.148 0.000 1.144 259 R CA 0.887 56.905 56.100 -0.137 0.000 0.992 259 R CB 0.011 30.232 30.300 -0.132 0.000 0.869 259 R HN 0.192 nan 8.270 nan 0.000 0.462 260 L N -0.700 120.404 121.223 -0.199 0.000 2.728 260 L HA 0.245 4.585 4.340 -0.000 0.000 0.238 260 L C 0.494 177.232 176.870 -0.221 0.000 1.143 260 L CA 0.062 54.774 54.840 -0.215 0.000 0.937 260 L CB 0.844 42.716 42.059 -0.311 0.000 1.225 260 L HN 0.324 nan 8.230 nan 0.000 0.507 261 G N 1.973 110.651 108.800 -0.204 0.000 2.372 261 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.290 261 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.290 261 G C -0.432 174.341 174.900 -0.212 0.000 0.965 261 G CA 0.248 45.240 45.100 -0.180 0.000 1.263 261 G HN 0.245 nan 8.290 nan 0.000 0.498 262 L N 1.782 122.830 121.223 -0.292 0.000 2.354 262 L HA 0.647 4.987 4.340 -0.000 0.000 0.269 262 L C -1.823 174.869 176.870 -0.298 0.000 1.005 262 L CA -2.428 52.227 54.840 -0.308 0.000 0.819 262 L CB 2.780 44.561 42.059 -0.463 0.000 1.311 262 L HN 0.104 nan 8.230 nan 0.000 0.423 263 P HA 0.069 nan 4.420 nan 0.000 0.292 263 P C 0.108 177.370 177.300 -0.064 0.000 1.287 263 P CA -0.420 62.616 63.100 -0.107 0.000 0.800 263 P CB 0.795 32.483 31.700 -0.018 0.000 0.945 264 W N 1.639 122.922 121.300 -0.030 0.000 2.303 264 W HA -0.218 4.442 4.660 -0.000 0.000 0.287 264 W C 1.871 178.387 176.519 -0.004 0.000 1.213 264 W CA 0.999 58.331 57.345 -0.021 0.000 1.203 264 W CB -0.608 28.839 29.460 -0.023 0.000 1.136 264 W HN 0.452 nan 8.180 nan 0.000 0.547 265 E N -0.486 119.845 120.200 0.219 0.000 2.204 265 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 265 E C 1.595 178.270 176.600 0.125 0.000 0.990 265 E CA 1.048 57.533 56.400 0.142 0.000 0.821 265 E CB -0.232 29.524 29.700 0.093 0.000 0.750 265 E HN 0.205 nan 8.360 nan 0.000 0.477 266 R N -0.096 120.477 120.500 0.122 0.000 2.426 266 R HA 0.203 4.542 4.340 -0.000 0.000 0.263 266 R C -0.766 175.673 176.300 0.232 0.000 0.961 266 R CA -0.056 56.144 56.100 0.167 0.000 1.086 266 R CB 0.697 31.103 30.300 0.177 0.000 1.186 266 R HN -0.083 nan 8.270 nan 0.000 0.537 267 V N 0.795 120.824 119.914 0.191 0.000 2.577 267 V HA 0.451 4.571 4.120 -0.000 0.000 0.303 267 V C -0.277 175.947 176.094 0.217 0.000 1.042 267 V CA -1.194 61.234 62.300 0.213 0.000 0.872 267 V CB 1.715 33.633 31.823 0.160 0.000 0.998 267 V HN 0.143 nan 8.190 nan 0.000 0.423 268 A N 4.717 127.644 122.820 0.178 0.000 2.366 268 A HA 0.784 5.104 4.320 -0.000 0.000 0.272 268 A C -0.557 177.111 177.584 0.141 0.000 1.135 268 A CA -0.257 51.857 52.037 0.128 0.000 0.804 268 A CB 0.690 19.745 19.000 0.091 0.000 1.064 268 A HN 0.784 nan 8.150 nan 0.000 0.499 269 V N 2.904 122.879 119.914 0.101 0.000 2.733 269 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 269 V C 0.147 176.243 176.094 0.003 0.000 1.084 269 V CA -0.096 62.248 62.300 0.073 0.000 0.905 269 V CB 1.855 33.713 31.823 0.059 0.000 1.010 269 V HN 1.145 nan 8.190 nan 0.000 0.424 270 N N 2.203 120.901 118.700 -0.004 0.000 2.036 270 N HA -0.010 4.730 4.740 -0.000 0.000 0.224 270 N C 0.839 176.292 175.510 -0.095 0.000 1.381 270 N CA -0.021 52.982 53.050 -0.078 0.000 0.746 270 N CB 1.148 39.608 38.487 -0.046 0.000 1.213 270 N HN 0.365 nan 8.380 nan 0.000 0.524 271 V N 2.334 122.225 119.914 -0.038 0.000 2.688 271 V HA -0.244 3.875 4.120 -0.000 0.000 0.256 271 V C 1.914 177.963 176.094 -0.076 0.000 1.084 271 V CA 2.616 64.897 62.300 -0.031 0.000 1.103 271 V CB -0.522 31.280 31.823 -0.036 0.000 0.688 271 V HN 0.503 nan 8.190 nan 0.000 0.480 272 D N -0.609 119.719 120.400 -0.121 0.000 2.264 272 D HA -0.208 4.432 4.640 -0.000 0.000 0.208 272 D C 2.040 178.245 176.300 -0.159 0.000 0.966 272 D CA 1.143 55.063 54.000 -0.133 0.000 0.864 272 D CB -0.252 40.459 40.800 -0.149 0.000 0.933 272 D HN 0.495 nan 8.370 nan 0.000 0.499 273 R N -1.504 118.831 120.500 -0.276 0.000 2.250 273 R HA 0.122 4.462 4.340 -0.000 0.000 0.194 273 R C 0.862 176.969 176.300 -0.322 0.000 0.927 273 R CA 0.180 56.043 56.100 -0.395 0.000 1.052 273 R CB 0.381 30.250 30.300 -0.718 0.000 1.055 273 R HN 0.177 nan 8.270 nan 0.000 0.537 274 Y N -0.545 119.751 120.300 -0.006 0.000 2.453 274 Y HA 0.374 4.924 4.550 -0.000 0.000 0.247 274 Y C 1.178 177.088 175.900 0.017 0.000 1.124 274 Y CA -0.056 58.046 58.100 0.003 0.000 1.243 274 Y CB 0.541 38.996 38.460 -0.009 0.000 1.213 274 Y HN 0.163 nan 8.280 nan 0.000 0.523 275 G N 1.498 110.366 108.800 0.113 0.000 2.645 275 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.239 275 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.239 275 G C -0.399 174.543 174.900 0.070 0.000 1.331 275 G CA -0.241 44.893 45.100 0.056 0.000 0.890 275 G HN 0.320 nan 8.290 nan 0.000 0.572 276 N N 1.204 119.939 118.700 0.058 0.000 2.439 276 N HA 0.396 5.136 4.740 -0.000 0.000 0.243 276 N C 1.267 176.929 175.510 0.254 0.000 1.088 276 N CA 0.629 53.750 53.050 0.119 0.000 0.940 276 N CB 0.466 39.019 38.487 0.110 0.000 1.180 276 N HN 0.999 nan 8.380 nan 0.000 0.505 277 T N 0.467 115.134 114.554 0.189 0.000 3.273 277 T HA 0.154 4.504 4.350 -0.000 0.000 0.254 277 T C 0.970 175.739 174.700 0.115 0.000 1.002 277 T CA 0.010 62.190 62.100 0.133 0.000 0.913 277 T CB -0.347 68.550 68.868 0.049 0.000 1.056 277 T HN 0.442 nan 8.240 nan 0.000 0.576 278 S N 2.295 118.125 115.700 0.218 0.000 4.110 278 S HA -0.360 4.110 4.470 -0.000 0.000 0.573 278 S C 1.860 176.447 174.600 -0.021 0.000 1.936 278 S CA 3.158 61.412 58.200 0.089 0.000 4.227 278 S CB -1.758 61.423 63.200 -0.030 0.000 0.327 278 S HN 1.182 nan 8.310 nan 0.000 0.532 279 T N 0.240 114.761 114.554 -0.055 0.000 2.962 279 T HA 0.305 4.655 4.350 -0.000 0.000 0.270 279 T C 1.680 176.324 174.700 -0.095 0.000 1.088 279 T CA 1.876 63.958 62.100 -0.030 0.000 1.127 279 T CB -0.721 68.160 68.868 0.021 0.000 0.883 279 T HN 1.223 nan 8.240 nan 0.000 0.493 280 A N 0.924 123.678 122.820 -0.110 0.000 2.169 280 A HA 0.258 4.578 4.320 -0.000 0.000 0.212 280 A C 2.534 180.012 177.584 -0.176 0.000 1.153 280 A CA 1.089 53.006 52.037 -0.200 0.000 0.756 280 A CB -0.859 18.062 19.000 -0.132 0.000 0.813 280 A HN 0.502 nan 8.150 nan 0.000 0.471 281 S N 0.353 116.029 115.700 -0.039 0.000 2.359 281 S HA -0.202 4.268 4.470 -0.000 0.000 0.222 281 S C 1.888 176.499 174.600 0.018 0.000 1.038 281 S CA 1.865 60.099 58.200 0.058 0.000 1.051 281 S CB -0.454 62.908 63.200 0.270 0.000 0.944 281 S HN 0.531 nan 8.310 nan 0.000 0.433 282 I N 2.814 123.393 120.570 0.014 0.000 2.179 282 I HA -0.104 4.065 4.170 -0.000 0.000 0.242 282 I C -0.652 175.390 176.117 -0.125 0.000 1.088 282 I CA 1.267 62.594 61.300 0.047 0.000 1.357 282 I CB -1.197 36.954 38.000 0.253 0.000 1.051 282 I HN 0.384 nan 8.210 nan 0.000 0.409 283 P HA -0.155 nan 4.420 nan 0.000 0.218 283 P C 2.009 179.189 177.300 -0.199 0.000 1.149 283 P CA 1.468 64.251 63.100 -0.528 0.000 0.817 283 P CB 0.014 31.085 31.700 -1.049 0.000 0.785 284 L N -0.324 120.794 121.223 -0.175 0.000 2.046 284 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 284 L C 2.774 179.657 176.870 0.022 0.000 1.077 284 L CA 1.805 56.596 54.840 -0.083 0.000 0.747 284 L CB -1.037 40.956 42.059 -0.110 0.000 0.896 284 L HN -0.039 nan 8.230 nan 0.000 0.432 285 A N -0.506 122.338 122.820 0.041 0.000 1.929 285 A HA -0.126 4.193 4.320 -0.000 0.000 0.216 285 A C 2.226 179.833 177.584 0.037 0.000 1.176 285 A CA 1.076 53.154 52.037 0.069 0.000 0.628 285 A CB -0.552 18.500 19.000 0.087 0.000 0.816 285 A HN 0.349 nan 8.150 nan 0.000 0.444 286 L N -0.541 120.699 121.223 0.028 0.000 2.046 286 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 286 L C 2.664 179.530 176.870 -0.007 0.000 1.077 286 L CA 1.982 56.823 54.840 0.003 0.000 0.747 286 L CB -0.346 41.776 42.059 0.106 0.000 0.896 286 L HN 0.504 nan 8.230 nan 0.000 0.432 287 K N 0.297 120.722 120.400 0.042 0.000 2.002 287 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 287 K C 1.893 178.516 176.600 0.039 0.000 1.048 287 K CA 1.637 57.962 56.287 0.064 0.000 0.930 287 K CB -0.030 32.508 32.500 0.064 0.000 0.714 287 K HN 0.331 nan 8.250 nan 0.000 0.438 288 E N 0.172 120.398 120.200 0.043 0.000 2.085 288 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 288 E C 2.052 178.655 176.600 0.003 0.000 0.994 288 E CA 1.146 57.569 56.400 0.039 0.000 0.801 288 E CB -0.187 29.550 29.700 0.062 0.000 0.743 288 E HN 0.462 nan 8.360 nan 0.000 0.453 289 A N 1.342 124.147 122.820 -0.024 0.000 1.877 289 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 289 A C 2.603 180.128 177.584 -0.098 0.000 1.186 289 A CA 1.380 53.377 52.037 -0.067 0.000 0.620 289 A CB -0.860 18.076 19.000 -0.108 0.000 0.822 289 A HN 0.115 nan 8.150 nan 0.000 0.443 290 V N 0.710 120.549 119.914 -0.125 0.000 2.282 290 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 290 V C 2.213 178.296 176.094 -0.018 0.000 1.057 290 V CA 2.556 64.796 62.300 -0.100 0.000 1.032 290 V CB -0.893 30.929 31.823 -0.002 0.000 0.645 290 V HN 0.522 nan 8.190 nan 0.000 0.447 291 D N 0.166 120.569 120.400 0.006 0.000 2.178 291 D HA -0.055 4.585 4.640 -0.000 0.000 0.202 291 D C 1.892 178.195 176.300 0.005 0.000 0.974 291 D CA 1.414 55.424 54.000 0.016 0.000 0.841 291 D CB -0.269 40.547 40.800 0.026 0.000 0.953 291 D HN 0.471 nan 8.370 nan 0.000 0.478 292 A N -0.337 122.480 122.820 -0.006 0.000 2.259 292 A HA 0.416 4.736 4.320 -0.000 0.000 0.208 292 A C 1.715 179.292 177.584 -0.013 0.000 1.201 292 A CA 0.819 52.852 52.037 -0.008 0.000 0.824 292 A CB -0.532 18.463 19.000 -0.009 0.000 0.838 292 A HN 0.212 nan 8.150 nan 0.000 0.485 293 G N -0.034 108.756 108.800 -0.017 0.000 2.203 293 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.263 293 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.263 293 G C 0.798 175.679 174.900 -0.033 0.000 1.012 293 G CA 0.736 45.825 45.100 -0.017 0.000 0.749 293 G HN 0.659 nan 8.290 nan 0.000 0.512 294 R N -0.877 119.591 120.500 -0.053 0.000 2.317 294 R HA 0.345 4.685 4.340 -0.000 0.000 0.208 294 R C 0.375 176.611 176.300 -0.107 0.000 0.914 294 R CA 0.274 56.339 56.100 -0.059 0.000 1.060 294 R CB 0.535 30.808 30.300 -0.044 0.000 1.015 294 R HN 0.373 nan 8.270 nan 0.000 0.498 295 I N 1.234 121.708 120.570 -0.160 0.000 2.548 295 I HA 0.314 4.484 4.170 -0.000 0.000 0.287 295 I C -0.393 175.619 176.117 -0.174 0.000 1.103 295 I CA -0.649 60.489 61.300 -0.270 0.000 1.049 295 I CB 1.886 39.522 38.000 -0.607 0.000 1.232 295 I HN 0.025 nan 8.210 nan 0.000 0.429 296 R N 2.621 123.089 120.500 -0.053 0.000 2.892 296 R HA 0.467 4.807 4.340 -0.000 0.000 0.265 296 R C -0.262 176.186 176.300 0.246 0.000 1.025 296 R CA -1.023 55.133 56.100 0.094 0.000 0.982 296 R CB 2.078 32.414 30.300 0.060 0.000 1.185 296 R HN 0.534 nan 8.270 nan 0.000 0.484 297 E N 0.150 120.523 120.200 0.287 0.000 2.452 297 E HA 0.037 4.387 4.350 -0.000 0.000 0.261 297 E C 0.521 177.277 176.600 0.260 0.000 0.987 297 E CA 1.417 57.991 56.400 0.291 0.000 0.926 297 E CB 0.261 30.045 29.700 0.140 0.000 0.934 297 E HN 0.745 nan 8.360 nan 0.000 0.452 298 G N 3.918 112.904 108.800 0.309 0.000 2.234 298 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.235 298 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.235 298 G C -0.232 174.576 174.900 -0.154 0.000 0.997 298 G CA 0.096 45.239 45.100 0.072 0.000 0.623 298 G HN 0.647 nan 8.290 nan 0.000 0.514 299 D N 1.393 121.764 120.400 -0.049 0.000 2.345 299 D HA 0.451 5.091 4.640 -0.000 0.000 0.247 299 D C 0.148 176.347 176.300 -0.168 0.000 1.108 299 D CA 0.054 53.961 54.000 -0.155 0.000 0.894 299 D CB 0.339 41.098 40.800 -0.069 0.000 1.203 299 D HN 0.336 nan 8.370 nan 0.000 0.430 300 H N 0.725 119.780 119.070 -0.024 0.000 2.594 300 H HA 0.322 4.878 4.556 -0.000 0.000 0.304 300 H C -0.324 174.935 175.328 -0.115 0.000 1.068 300 H CA -0.402 55.610 56.048 -0.061 0.000 1.308 300 H CB 0.481 30.189 29.762 -0.091 0.000 1.409 300 H HN -0.036 nan 8.280 nan 0.000 0.460 301 V N 5.422 125.353 119.914 0.027 0.000 2.483 301 V HA 0.225 4.345 4.120 -0.000 0.000 0.295 301 V C 0.235 176.276 176.094 -0.089 0.000 1.035 301 V CA -0.841 61.419 62.300 -0.067 0.000 0.896 301 V CB 2.309 34.122 31.823 -0.017 0.000 0.986 301 V HN 0.520 nan 8.190 nan 0.000 0.447 302 L N 5.990 127.089 121.223 -0.206 0.000 2.307 302 L HA 0.668 5.008 4.340 -0.000 0.000 0.284 302 L C -1.021 175.867 176.870 0.031 0.000 1.023 302 L CA -0.229 54.532 54.840 -0.131 0.000 0.810 302 L CB 1.111 42.999 42.059 -0.285 0.000 1.231 302 L HN 0.544 nan 8.230 nan 0.000 0.423 303 L N 6.066 127.364 121.223 0.124 0.000 2.334 303 L HA 0.796 5.136 4.340 -0.000 0.000 0.276 303 L C -0.749 176.260 176.870 0.231 0.000 1.014 303 L CA -0.924 54.045 54.840 0.216 0.000 0.815 303 L CB 1.905 44.140 42.059 0.293 0.000 1.268 303 L HN 0.473 nan 8.230 nan 0.000 0.428 304 V N 1.449 121.520 119.914 0.261 0.000 3.048 304 V HA 0.765 4.885 4.120 -0.000 0.000 0.303 304 V C -1.228 175.048 176.094 0.304 0.000 1.214 304 V CA 0.007 62.471 62.300 0.272 0.000 0.984 304 V CB 2.573 34.544 31.823 0.247 0.000 1.054 304 V HN 0.874 nan 8.190 nan 0.000 0.430 305 S N 4.522 120.413 115.700 0.320 0.000 2.570 305 S HA 0.918 5.388 4.470 -0.000 0.000 0.270 305 S C -1.511 173.305 174.600 0.359 0.000 1.149 305 S CA -0.314 58.051 58.200 0.275 0.000 0.837 305 S CB 1.711 64.983 63.200 0.120 0.000 1.124 305 S HN 1.602 nan 8.310 nan 0.000 0.465 306 F N 0.247 120.360 119.950 0.272 0.000 2.643 306 F HA 1.016 5.542 4.527 -0.001 0.000 0.314 306 F C 0.164 176.195 175.800 0.385 0.000 1.096 306 F CA -0.083 58.152 58.000 0.393 0.000 0.953 306 F CB 1.156 40.329 39.000 0.288 0.000 1.345 306 F HN 0.962 nan 8.300 nan 0.000 0.468 307 G N -0.087 109.056 108.800 0.572 0.000 2.356 307 G HA2 0.577 4.537 3.960 -0.000 0.000 0.281 307 G HA3 0.577 4.537 3.960 -0.000 0.000 0.281 307 G C -1.608 173.396 174.900 0.173 0.000 1.246 307 G CA -0.396 44.845 45.100 0.234 0.000 0.889 307 G HN 1.245 nan 8.290 nan 0.000 0.486 308 A N -0.921 121.938 122.820 0.065 0.000 2.498 308 A HA 0.647 4.967 4.320 -0.000 0.000 0.239 308 A C 1.330 178.919 177.584 0.009 0.000 1.068 308 A CA 1.774 53.833 52.037 0.037 0.000 0.766 308 A CB 0.126 19.146 19.000 0.033 0.000 1.003 308 A HN 2.698 nan 8.150 nan 0.000 0.497 309 G N 0.850 109.657 108.800 0.012 0.000 4.278 309 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.160 309 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.160 309 G C 0.052 174.964 174.900 0.021 0.000 2.002 309 G CA -0.184 44.918 45.100 0.003 0.000 1.013 309 G HN 0.750 nan 8.290 nan 0.000 0.315 310 L N 2.120 123.352 121.223 0.016 0.000 2.452 310 L HA 0.598 4.938 4.340 -0.000 0.000 0.267 310 L C 0.313 177.273 176.870 0.151 0.000 1.188 310 L CA 0.257 55.091 54.840 -0.010 0.000 0.821 310 L CB 1.153 43.046 42.059 -0.277 0.000 1.102 310 L HN 0.328 nan 8.230 nan 0.000 0.470 311 T N -0.245 114.474 114.554 0.274 0.000 2.900 311 T HA 0.644 4.994 4.350 -0.000 0.000 0.303 311 T C -1.454 173.582 174.700 0.561 0.000 1.142 311 T CA -0.555 61.653 62.100 0.180 0.000 1.007 311 T CB 1.685 70.496 68.868 -0.094 0.000 1.156 311 T HN 0.672 nan 8.240 nan 0.000 0.490 312 W N 0.246 121.763 121.300 0.363 0.000 3.248 312 W HA 0.860 5.519 4.660 -0.001 0.000 0.311 312 W C -1.740 174.981 176.519 0.336 0.000 1.258 312 W CA -1.300 56.244 57.345 0.332 0.000 1.191 312 W CB 0.634 30.251 29.460 0.261 0.000 1.389 312 W HN 0.954 nan 8.180 nan 0.000 0.561 313 A N 1.450 124.559 122.820 0.481 0.000 2.605 313 A HA 0.986 5.306 4.320 -0.000 0.000 0.294 313 A C -1.556 176.230 177.584 0.336 0.000 1.062 313 A CA -0.380 51.873 52.037 0.360 0.000 0.682 313 A CB 1.008 20.220 19.000 0.352 0.000 1.278 313 A HN 2.213 nan 8.150 nan 0.000 0.410 314 A N -0.287 122.703 122.820 0.283 0.000 2.594 314 A HA 1.066 5.386 4.320 -0.000 0.000 0.295 314 A C -0.568 177.138 177.584 0.203 0.000 1.071 314 A CA 0.030 52.211 52.037 0.240 0.000 0.685 314 A CB 1.247 20.374 19.000 0.212 0.000 1.285 314 A HN 2.711 nan 8.150 nan 0.000 0.405 315 A N 0.144 123.049 122.820 0.142 0.000 2.574 315 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 315 A C -1.571 176.003 177.584 -0.018 0.000 1.062 315 A CA -0.416 51.624 52.037 0.005 0.000 0.686 315 A CB 1.381 20.411 19.000 0.049 0.000 1.285 315 A HN 1.577 nan 8.150 nan 0.000 0.403 316 V N 1.972 121.815 119.914 -0.118 0.000 2.417 316 V HA 0.606 4.726 4.120 -0.000 0.000 0.291 316 V C -0.912 175.120 176.094 -0.103 0.000 1.024 316 V CA -0.394 61.848 62.300 -0.096 0.000 0.861 316 V CB 1.251 32.994 31.823 -0.132 0.000 0.985 316 V HN 0.830 nan 8.190 nan 0.000 0.436 317 L N 4.888 126.071 121.223 -0.065 0.000 2.376 317 L HA 0.605 4.945 4.340 -0.000 0.000 0.275 317 L C 0.160 177.039 176.870 0.014 0.000 0.987 317 L CA 0.314 55.053 54.840 -0.168 0.000 0.828 317 L CB 2.188 44.091 42.059 -0.261 0.000 1.249 317 L HN 0.616 nan 8.230 nan 0.000 0.409 318 T N 5.486 120.055 114.554 0.025 0.000 2.738 318 T HA 0.094 4.443 4.350 -0.000 0.000 0.294 318 T C -0.223 174.567 174.700 0.150 0.000 0.914 318 T CA 0.016 62.211 62.100 0.158 0.000 1.052 318 T CB -0.133 68.818 68.868 0.139 0.000 0.897 318 T HN 0.495 nan 8.240 nan 0.000 0.522 319 W N 3.378 124.666 121.300 -0.020 0.000 2.209 319 W HA 0.276 4.936 4.660 -0.000 0.000 0.344 319 W C 1.022 177.582 176.519 0.068 0.000 1.285 319 W CA 1.735 59.075 57.345 -0.008 0.000 1.267 319 W CB 0.133 29.584 29.460 -0.016 0.000 1.167 319 W HN 1.033 nan 8.180 nan 0.000 0.574 320 G N 1.940 110.347 108.800 -0.655 0.000 2.525 320 G HA2 0.065 4.025 3.960 -0.000 0.000 0.248 320 G HA3 0.065 4.025 3.960 -0.000 0.000 0.248 320 G C 0.638 175.229 174.900 -0.514 0.000 1.238 320 G CA 0.797 45.600 45.100 -0.495 0.000 0.926 320 G HN 1.892 nan 8.290 nan 0.000 0.574 321 G N -1.580 106.721 108.800 -0.832 0.000 2.176 321 G HA2 0.264 4.224 3.960 -0.000 0.000 0.253 321 G HA3 0.264 4.224 3.960 -0.000 0.000 0.253 321 G C 1.081 175.689 174.900 -0.487 0.000 0.979 321 G CA 1.296 45.762 45.100 -1.057 0.000 0.641 321 G HN 2.525 nan 8.290 nan 0.000 0.530 322 A N 0.000 122.592 122.820 -0.381 0.000 2.254 322 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 322 A CA 0.000 51.886 52.037 -0.252 0.000 0.836 322 A CB 0.000 18.851 19.000 -0.248 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486