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 2xfr_1_A DATA FIRST_RESID 3 DATA SEQUENCE VNVKGNYVQV YVMLPLDAVS VNNRFEKGDE LRAQLRKLVE AGVDGVMVDV DATA SEQUENCE WWGLVEGKGP KAYDWSAYKQ LFELVQKAGL KLQAIMSFHQ CGGNVGDAVN DATA SEQUENCE IPIPQWVRDV GTRDPDIFYT DGHGTRNIEY LTLGVDNQPL FHGRSAVQMY DATA SEQUENCE ADYMTSFREN MKEFLDAGVI VDIEVGLGPA GEMRYPSYPQ SHGWSFPGIG DATA SEQUENCE EFICYDKYLQ ADFKAAAAAV GHPEWEFPND VGQYNDTPER TQFFRDNGTY DATA SEQUENCE LSEKGRFFLA WYSNNLIKHG DRILDEANKV FLGYKVQLAI KISGIHWWYK DATA SEQUENCE VPSHAAELTA GYYNLHDRDG YRTIARMLKR HRASINFTCA EMRDSEQSSQ DATA SEQUENCE AMSAPEELVQ QVLSAGWREG LNVACENALP RYDPTAYNTI LRNARPHGIN DATA SEQUENCE QSGPPEHKLF GFTYLRLSNQ LVEGQNYANF KTFVDRMHAN LPRDPYVDPM DATA SEQUENCE APLPRSGPEI SIEMILQAAQ PKLQPFPFQE HTDLPVG 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.083 176.094 -0.019 0.000 1.182 3 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 3 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 4 N N 2.678 121.366 118.700 -0.020 0.000 2.752 4 N HA 0.275 5.029 4.740 0.024 0.000 0.268 4 N C -0.182 175.316 175.510 -0.019 0.000 1.190 4 N CA 0.121 53.159 53.050 -0.020 0.000 0.897 4 N CB 2.172 40.645 38.487 -0.025 0.000 1.515 4 N HN 0.698 nan 8.380 nan 0.000 0.567 5 V N 1.581 121.488 119.914 -0.013 0.000 3.633 5 V HA 0.243 4.377 4.120 0.024 0.000 0.283 5 V C 1.938 178.035 176.094 0.004 0.000 1.305 5 V CA 0.487 62.783 62.300 -0.007 0.000 1.153 5 V CB -0.283 31.537 31.823 -0.005 0.000 0.950 5 V HN 0.584 nan 8.190 nan 0.000 0.432 6 K N 1.904 122.302 120.400 -0.004 0.000 2.113 6 K HA -0.130 4.204 4.320 0.024 0.000 0.208 6 K C 1.977 178.577 176.600 0.001 0.000 1.047 6 K CA 2.027 58.310 56.287 -0.006 0.000 0.928 6 K CB -0.743 31.733 32.500 -0.041 0.000 0.716 6 K HN 0.598 nan 8.250 nan 0.000 0.446 7 G N 0.530 109.323 108.800 -0.011 0.000 2.559 7 G HA2 -0.182 3.792 3.960 0.024 0.000 0.216 7 G HA3 -0.182 3.792 3.960 0.024 0.000 0.216 7 G C 1.009 175.914 174.900 0.010 0.000 1.126 7 G CA 0.372 45.465 45.100 -0.011 0.000 0.778 7 G HN 0.366 nan 8.290 nan 0.000 0.543 8 N N -0.596 118.118 118.700 0.025 0.000 2.446 8 N HA -0.022 4.732 4.740 0.024 0.000 0.179 8 N C 0.175 175.731 175.510 0.076 0.000 1.054 8 N CA -0.192 52.875 53.050 0.027 0.000 0.905 8 N CB 0.108 38.598 38.487 0.005 0.000 0.973 8 N HN 0.387 nan 8.380 nan 0.000 0.448 9 Y N 2.304 122.575 120.300 -0.050 0.000 2.717 9 Y HA 0.000 4.564 4.550 0.024 0.000 0.330 9 Y C -0.175 175.705 175.900 -0.033 0.000 1.217 9 Y CA 0.066 58.136 58.100 -0.049 0.000 1.506 9 Y CB 0.430 38.828 38.460 -0.104 0.000 1.268 9 Y HN -0.304 nan 8.280 nan 0.000 0.561 10 V N 7.409 127.340 119.914 0.029 0.000 2.409 10 V HA 0.222 4.356 4.120 0.024 0.000 0.291 10 V C -0.308 175.814 176.094 0.047 0.000 1.020 10 V CA -1.116 61.224 62.300 0.066 0.000 0.848 10 V CB 1.442 33.284 31.823 0.031 0.000 0.990 10 V HN 0.719 nan 8.190 nan 0.000 0.430 11 Q N 2.362 122.268 119.800 0.177 0.000 2.395 11 Q HA 0.373 4.728 4.340 0.024 0.000 0.271 11 Q C -0.792 175.325 176.000 0.194 0.000 1.026 11 Q CA -0.026 55.906 55.803 0.214 0.000 0.900 11 Q CB 1.511 30.396 28.738 0.245 0.000 1.266 11 Q HN 0.570 nan 8.270 nan 0.000 0.430 12 V N 3.326 123.297 119.914 0.095 0.000 2.444 12 V HA 0.319 4.454 4.120 0.024 0.000 0.294 12 V C -1.119 174.977 176.094 0.003 0.000 1.022 12 V CA -0.692 61.692 62.300 0.140 0.000 0.850 12 V CB 0.554 32.351 31.823 -0.043 0.000 0.992 12 V HN 0.594 nan 8.190 nan 0.000 0.426 13 Y N 2.893 123.301 120.300 0.179 0.000 2.496 13 Y HA 0.728 5.292 4.550 0.024 0.000 0.331 13 Y C 0.111 176.132 175.900 0.201 0.000 1.140 13 Y CA -0.947 57.239 58.100 0.143 0.000 1.166 13 Y CB 2.094 40.592 38.460 0.063 0.000 1.249 13 Y HN 0.342 nan 8.280 nan 0.000 0.479 14 V N 3.388 123.488 119.914 0.311 0.000 2.487 14 V HA 0.268 4.402 4.120 0.024 0.000 0.298 14 V C -0.308 175.912 176.094 0.210 0.000 1.028 14 V CA -0.995 61.480 62.300 0.291 0.000 0.860 14 V CB 1.521 33.490 31.823 0.243 0.000 0.991 14 V HN 0.718 nan 8.190 nan 0.000 0.427 15 M N 5.502 125.204 119.600 0.170 0.000 2.246 15 M HA 0.329 4.823 4.480 0.024 0.000 0.350 15 M C -0.403 175.975 176.300 0.129 0.000 1.406 15 M CA 0.547 55.915 55.300 0.113 0.000 1.089 15 M CB 0.077 32.713 32.600 0.059 0.000 1.782 15 M HN 0.503 nan 8.290 nan 0.000 0.457 16 L N 6.804 128.103 121.223 0.127 0.000 2.472 16 L HA 0.317 4.671 4.340 0.024 0.000 0.260 16 L C -1.969 174.990 176.870 0.148 0.000 1.209 16 L CA -1.933 52.992 54.840 0.141 0.000 0.817 16 L CB -0.118 42.035 42.059 0.158 0.000 1.106 16 L HN 0.538 nan 8.230 nan 0.000 0.479 17 P HA 0.011 nan 4.420 nan 0.000 0.269 17 P C 0.620 178.039 177.300 0.197 0.000 1.215 17 P CA -0.053 63.137 63.100 0.150 0.000 0.780 17 P CB 0.492 32.267 31.700 0.126 0.000 0.898 18 L N 1.226 122.572 121.223 0.204 0.000 2.265 18 L HA -0.139 4.216 4.340 0.024 0.000 0.215 18 L C 1.358 178.391 176.870 0.271 0.000 1.117 18 L CA 1.432 56.446 54.840 0.290 0.000 0.782 18 L CB -0.704 41.492 42.059 0.228 0.000 0.914 18 L HN 0.476 nan 8.230 nan 0.000 0.441 19 D N -0.449 120.056 120.400 0.175 0.000 2.460 19 D HA 0.076 4.730 4.640 0.024 0.000 0.229 19 D C 1.610 178.005 176.300 0.158 0.000 1.170 19 D CA 0.474 54.556 54.000 0.136 0.000 0.827 19 D CB 0.282 41.124 40.800 0.069 0.000 0.973 19 D HN 0.099 nan 8.370 nan 0.000 0.496 20 A N -0.013 122.937 122.820 0.217 0.000 1.948 20 A HA -0.038 4.296 4.320 0.024 0.000 0.220 20 A C 1.102 178.847 177.584 0.269 0.000 1.177 20 A CA 0.934 53.119 52.037 0.246 0.000 0.636 20 A CB -0.180 18.975 19.000 0.259 0.000 0.815 20 A HN 0.242 nan 8.150 nan 0.000 0.449 21 V N 0.173 120.203 119.914 0.193 0.000 2.555 21 V HA 0.377 4.511 4.120 0.024 0.000 0.302 21 V C 0.292 176.444 176.094 0.097 0.000 1.038 21 V CA -0.719 61.646 62.300 0.107 0.000 0.887 21 V CB 1.660 33.394 31.823 -0.148 0.000 0.991 21 V HN 0.318 nan 8.190 nan 0.000 0.434 22 S N 2.004 117.738 115.700 0.057 0.000 2.589 22 S HA 0.098 4.582 4.470 0.024 0.000 0.265 22 S C 1.412 176.025 174.600 0.021 0.000 1.342 22 S CA -0.049 58.168 58.200 0.028 0.000 1.005 22 S CB 1.430 64.634 63.200 0.006 0.000 0.909 22 S HN 0.936 nan 8.310 nan 0.000 0.555 23 V N -0.191 119.718 119.914 -0.008 0.000 3.078 23 V HA -0.003 4.131 4.120 0.024 0.000 0.265 23 V C 0.791 176.879 176.094 -0.010 0.000 1.122 23 V CA 1.219 63.501 62.300 -0.030 0.000 1.141 23 V CB -0.687 31.103 31.823 -0.056 0.000 0.735 23 V HN 0.634 nan 8.190 nan 0.000 0.498 24 N N 1.574 120.276 118.700 0.003 0.000 2.276 24 N HA 0.112 4.867 4.740 0.024 0.000 0.212 24 N C 0.551 176.078 175.510 0.027 0.000 1.127 24 N CA 0.506 53.563 53.050 0.012 0.000 0.834 24 N CB -0.349 38.141 38.487 0.006 0.000 1.014 24 N HN 0.674 nan 8.380 nan 0.000 0.491 25 N N 1.072 119.796 118.700 0.040 0.000 2.738 25 N HA -0.210 4.544 4.740 0.024 0.000 0.249 25 N C -1.188 174.345 175.510 0.037 0.000 1.047 25 N CA 0.609 53.689 53.050 0.051 0.000 0.707 25 N CB -0.857 37.674 38.487 0.074 0.000 0.937 25 N HN 0.349 nan 8.380 nan 0.000 0.545 26 R N 0.084 120.606 120.500 0.036 0.000 2.686 26 R HA 0.425 4.779 4.340 0.024 0.000 0.286 26 R C -0.825 175.530 176.300 0.092 0.000 0.969 26 R CA -0.833 55.299 56.100 0.054 0.000 0.898 26 R CB 0.940 31.259 30.300 0.031 0.000 1.183 26 R HN 0.138 nan 8.270 nan 0.000 0.456 27 F N 2.664 122.582 119.950 -0.053 0.000 2.368 27 F HA 0.225 4.766 4.527 0.023 0.000 0.362 27 F C 0.168 175.955 175.800 -0.021 0.000 1.137 27 F CA -0.418 57.551 58.000 -0.053 0.000 1.161 27 F CB 0.572 39.537 39.000 -0.058 0.000 1.265 27 F HN 0.581 nan 8.300 nan 0.000 0.530 28 E N 3.829 123.791 120.200 -0.396 0.000 2.630 28 E HA 0.106 4.470 4.350 0.024 0.000 0.218 28 E C 0.241 176.601 176.600 -0.400 0.000 0.977 28 E CA 0.062 56.265 56.400 -0.329 0.000 1.038 28 E CB 0.500 30.111 29.700 -0.147 0.000 1.051 28 E HN 0.550 nan 8.360 nan 0.000 0.487 29 K N 0.247 120.259 120.400 -0.647 0.000 2.792 29 K HA 0.171 4.505 4.320 0.024 0.000 0.207 29 K C 1.181 177.520 176.600 -0.435 0.000 1.103 29 K CA -0.193 55.860 56.287 -0.389 0.000 1.048 29 K CB 1.162 33.552 32.500 -0.183 0.000 0.777 29 K HN 0.086 nan 8.250 nan 0.000 0.468 30 G N 1.409 109.822 108.800 -0.646 0.000 2.422 30 G HA2 -0.231 3.743 3.960 0.024 0.000 0.218 30 G HA3 -0.231 3.743 3.960 0.024 0.000 0.218 30 G C 1.015 175.893 174.900 -0.037 0.000 1.146 30 G CA 0.859 45.806 45.100 -0.256 0.000 0.769 30 G HN 0.234 nan 8.290 nan 0.000 0.547 31 D N 0.246 120.604 120.400 -0.071 0.000 2.123 31 D HA -0.075 4.579 4.640 0.024 0.000 0.200 31 D C 2.168 178.459 176.300 -0.014 0.000 0.976 31 D CA 1.020 55.007 54.000 -0.022 0.000 0.831 31 D CB -0.143 40.638 40.800 -0.030 0.000 0.974 31 D HN 0.504 nan 8.370 nan 0.000 0.469 32 E N 0.362 120.542 120.200 -0.034 0.000 2.051 32 E HA -0.171 4.194 4.350 0.024 0.000 0.192 32 E C 2.154 178.760 176.600 0.011 0.000 0.991 32 E CA 0.481 56.870 56.400 -0.018 0.000 0.799 32 E CB -0.006 29.677 29.700 -0.029 0.000 0.748 32 E HN 0.023 nan 8.360 nan 0.000 0.449 33 L N 1.276 122.520 121.223 0.034 0.000 2.046 33 L HA -0.123 4.231 4.340 0.024 0.000 0.208 33 L C 2.312 179.232 176.870 0.084 0.000 1.077 33 L CA 1.659 56.552 54.840 0.087 0.000 0.747 33 L CB -0.366 41.800 42.059 0.178 0.000 0.896 33 L HN 0.021 nan 8.230 nan 0.000 0.432 34 R N -0.791 119.758 120.500 0.082 0.000 2.091 34 R HA -0.181 4.173 4.340 0.024 0.000 0.238 34 R C 2.209 178.533 176.300 0.040 0.000 1.136 34 R CA 1.460 57.602 56.100 0.069 0.000 0.959 34 R CB -0.580 29.760 30.300 0.065 0.000 0.856 34 R HN 0.549 nan 8.270 nan 0.000 0.437 35 A N 0.797 123.630 122.820 0.022 0.000 1.902 35 A HA -0.216 4.118 4.320 0.024 0.000 0.217 35 A C 2.021 179.599 177.584 -0.009 0.000 1.181 35 A CA 1.253 53.290 52.037 0.001 0.000 0.623 35 A CB -0.366 18.628 19.000 -0.011 0.000 0.818 35 A HN 0.359 nan 8.150 nan 0.000 0.443 36 Q N -0.373 119.427 119.800 0.000 0.000 2.084 36 Q HA -0.053 4.301 4.340 0.024 0.000 0.202 36 Q C 2.029 178.037 176.000 0.013 0.000 0.978 36 Q CA 1.363 57.163 55.803 -0.007 0.000 0.844 36 Q CB -0.322 28.423 28.738 0.013 0.000 0.898 36 Q HN 0.666 nan 8.270 nan 0.000 0.426 37 L N 0.170 121.417 121.223 0.039 0.000 2.141 37 L HA -0.160 4.194 4.340 0.024 0.000 0.209 37 L C 2.430 179.329 176.870 0.049 0.000 1.094 37 L CA 0.962 55.834 54.840 0.054 0.000 0.763 37 L CB -0.377 41.722 42.059 0.066 0.000 0.908 37 L HN 0.197 nan 8.230 nan 0.000 0.437 38 R N 0.085 120.605 120.500 0.033 0.000 2.091 38 R HA -0.148 4.206 4.340 0.024 0.000 0.238 38 R C 2.311 178.632 176.300 0.035 0.000 1.136 38 R CA 1.063 57.181 56.100 0.030 0.000 0.959 38 R CB -0.139 30.169 30.300 0.014 0.000 0.856 38 R HN 0.248 nan 8.270 nan 0.000 0.437 39 K N 0.772 121.172 120.400 -0.001 0.000 2.097 39 K HA -0.088 4.246 4.320 0.024 0.000 0.205 39 K C 2.132 178.842 176.600 0.182 0.000 1.050 39 K CA 1.046 57.325 56.287 -0.015 0.000 0.938 39 K CB -0.308 32.047 32.500 -0.241 0.000 0.718 39 K HN 0.260 nan 8.250 nan 0.000 0.442 40 L N 0.598 121.909 121.223 0.147 0.000 2.093 40 L HA -0.138 4.216 4.340 0.024 0.000 0.208 40 L C 2.412 179.384 176.870 0.169 0.000 1.085 40 L CA 0.750 55.711 54.840 0.203 0.000 0.755 40 L CB -0.610 41.534 42.059 0.142 0.000 0.904 40 L HN -0.124 nan 8.230 nan 0.000 0.435 41 V N 0.102 120.084 119.914 0.114 0.000 2.343 41 V HA -0.285 3.849 4.120 0.024 0.000 0.247 41 V C 2.503 178.654 176.094 0.095 0.000 1.051 41 V CA 1.943 64.294 62.300 0.085 0.000 1.036 41 V CB -0.506 31.353 31.823 0.060 0.000 0.654 41 V HN 0.529 nan 8.190 nan 0.000 0.451 42 E N 0.575 120.850 120.200 0.125 0.000 2.160 42 E HA -0.229 4.135 4.350 0.024 0.000 0.195 42 E C 1.991 178.672 176.600 0.135 0.000 0.991 42 E CA 1.423 57.907 56.400 0.139 0.000 0.810 42 E CB -0.148 29.663 29.700 0.185 0.000 0.742 42 E HN 0.590 nan 8.360 nan 0.000 0.466 43 A N -0.112 122.810 122.820 0.169 0.000 2.208 43 A HA 0.247 4.581 4.320 0.024 0.000 0.209 43 A C 1.675 179.240 177.584 -0.032 0.000 1.161 43 A CA 0.906 52.973 52.037 0.050 0.000 0.782 43 A CB -0.220 18.868 19.000 0.146 0.000 0.816 43 A HN 0.477 nan 8.150 nan 0.000 0.477 44 G N -1.166 107.652 108.800 0.030 0.000 2.136 44 G HA2 -0.189 3.785 3.960 0.024 0.000 0.242 44 G HA3 -0.189 3.785 3.960 0.024 0.000 0.242 44 G C 0.203 175.146 174.900 0.073 0.000 0.989 44 G CA 0.080 45.208 45.100 0.046 0.000 0.682 44 G HN 0.723 nan 8.290 nan 0.000 0.522 45 V N 0.988 120.930 119.914 0.046 0.000 2.763 45 V HA 0.083 4.217 4.120 0.024 0.000 0.306 45 V C 1.588 177.670 176.094 -0.021 0.000 1.059 45 V CA 0.878 63.193 62.300 0.025 0.000 1.138 45 V CB 1.017 32.908 31.823 0.113 0.000 0.940 45 V HN 0.402 nan 8.190 nan 0.000 0.489 46 D N 2.502 122.824 120.400 -0.130 0.000 2.162 46 D HA 0.134 4.788 4.640 0.024 0.000 0.203 46 D C 0.719 176.775 176.300 -0.407 0.000 0.967 46 D CA 1.474 55.315 54.000 -0.264 0.000 0.840 46 D CB 0.660 41.244 40.800 -0.360 0.000 0.972 46 D HN 0.754 nan 8.370 nan 0.000 0.482 47 G N -0.266 108.198 108.800 -0.561 0.000 2.489 47 G HA2 0.419 4.393 3.960 0.024 0.000 0.305 47 G HA3 0.419 4.393 3.960 0.024 0.000 0.305 47 G C -1.407 173.505 174.900 0.020 0.000 1.311 47 G CA -0.182 44.760 45.100 -0.263 0.000 0.813 47 G HN 0.088 nan 8.290 nan 0.000 0.480 48 V N -2.744 117.300 119.914 0.218 0.000 3.126 48 V HA 0.943 5.077 4.120 0.024 0.000 0.314 48 V C -0.326 175.896 176.094 0.214 0.000 1.138 48 V CA -1.084 61.346 62.300 0.217 0.000 1.034 48 V CB 2.011 33.908 31.823 0.124 0.000 1.075 48 V HN 1.073 nan 8.190 nan 0.000 0.442 49 M N 2.269 121.949 119.600 0.135 0.000 2.457 49 M HA 0.856 5.350 4.480 0.024 0.000 0.300 49 M C -1.862 174.459 176.300 0.036 0.000 1.141 49 M CA -0.679 54.642 55.300 0.035 0.000 0.901 49 M CB 2.149 34.746 32.600 -0.005 0.000 1.687 49 M HN 0.845 nan 8.290 nan 0.000 0.449 50 V N 3.269 123.183 119.914 -0.001 0.000 3.012 50 V HA 0.425 4.559 4.120 0.024 0.000 0.307 50 V C -1.447 174.603 176.094 -0.074 0.000 1.166 50 V CA -0.721 61.604 62.300 0.042 0.000 0.974 50 V CB 2.587 34.515 31.823 0.176 0.000 1.040 50 V HN 0.874 nan 8.190 nan 0.000 0.428 51 D N 3.311 123.607 120.400 -0.174 0.000 2.390 51 D HA 0.270 4.924 4.640 0.024 0.000 0.249 51 D C -0.454 175.526 176.300 -0.533 0.000 1.144 51 D CA 0.279 53.931 54.000 -0.580 0.000 0.880 51 D CB 1.921 41.987 40.800 -1.224 0.000 1.182 51 D HN 0.325 nan 8.370 nan 0.000 0.451 52 V N 4.053 123.616 119.914 -0.586 0.000 2.257 52 V HA 0.131 4.265 4.120 0.024 0.000 0.269 52 V C -0.312 175.587 176.094 -0.325 0.000 1.040 52 V CA -0.901 61.055 62.300 -0.574 0.000 0.813 52 V CB -0.106 31.445 31.823 -0.453 0.000 1.065 52 V HN 0.439 nan 8.190 nan 0.000 0.457 53 W N 3.370 124.724 121.300 0.090 0.000 2.368 53 W HA 0.172 4.846 4.660 0.023 0.000 0.316 53 W C 1.017 177.660 176.519 0.208 0.000 1.375 53 W CA -0.293 57.113 57.345 0.102 0.000 1.261 53 W CB 0.559 30.108 29.460 0.149 0.000 1.298 53 W HN 0.740 nan 8.180 nan 0.000 0.539 54 W N 3.201 124.556 121.300 0.091 0.000 2.338 54 W HA -0.171 4.502 4.660 0.022 0.000 0.304 54 W C 1.940 178.554 176.519 0.158 0.000 1.212 54 W CA 2.336 59.678 57.345 -0.006 0.000 1.264 54 W CB -0.944 28.437 29.460 -0.133 0.000 1.142 54 W HN 0.431 nan 8.180 nan 0.000 0.512 55 G N 0.323 109.227 108.800 0.173 0.000 2.471 55 G HA2 -0.192 3.782 3.960 0.024 0.000 0.219 55 G HA3 -0.192 3.782 3.960 0.024 0.000 0.219 55 G C 1.617 176.556 174.900 0.066 0.000 1.125 55 G CA 1.056 46.130 45.100 -0.044 0.000 0.775 55 G HN 0.334 nan 8.290 nan 0.000 0.548 56 L N -0.145 121.208 121.223 0.218 0.000 2.068 56 L HA 0.012 4.366 4.340 0.024 0.000 0.204 56 L C 2.883 179.872 176.870 0.198 0.000 1.076 56 L CA 0.430 55.401 54.840 0.219 0.000 0.753 56 L CB -0.434 41.838 42.059 0.356 0.000 0.910 56 L HN 0.073 nan 8.230 nan 0.000 0.439 57 V N -0.626 119.441 119.914 0.255 0.000 2.407 57 V HA -0.174 3.961 4.120 0.024 0.000 0.245 57 V C 1.691 177.866 176.094 0.135 0.000 1.041 57 V CA 1.341 63.688 62.300 0.079 0.000 1.040 57 V CB -0.200 31.515 31.823 -0.180 0.000 0.671 57 V HN 0.383 nan 8.190 nan 0.000 0.455 58 E N -0.046 120.358 120.200 0.341 0.000 2.499 58 E HA 0.190 4.554 4.350 0.024 0.000 0.207 58 E C 1.777 178.542 176.600 0.274 0.000 1.034 58 E CA 0.246 56.851 56.400 0.341 0.000 1.098 58 E CB 0.273 30.384 29.700 0.685 0.000 1.148 58 E HN 0.523 nan 8.360 nan 0.000 0.447 59 G N 1.075 109.968 108.800 0.154 0.000 2.443 59 G HA2 -0.261 3.713 3.960 0.024 0.000 0.219 59 G HA3 -0.261 3.713 3.960 0.024 0.000 0.219 59 G C 1.489 176.509 174.900 0.200 0.000 1.131 59 G CA 0.452 45.630 45.100 0.129 0.000 0.775 59 G HN 0.188 nan 8.290 nan 0.000 0.547 60 K N -0.273 120.195 120.400 0.113 0.000 2.076 60 K HA 0.259 4.593 4.320 0.024 0.000 0.204 60 K C 1.035 177.596 176.600 -0.065 0.000 1.051 60 K CA 0.965 57.270 56.287 0.030 0.000 0.949 60 K CB 0.001 32.481 32.500 -0.033 0.000 0.726 60 K HN 0.369 nan 8.250 nan 0.000 0.443 61 G N -0.167 108.471 108.800 -0.270 0.000 2.322 61 G HA2 0.166 4.140 3.960 0.024 0.000 0.295 61 G HA3 0.166 4.140 3.960 0.024 0.000 0.295 61 G C -3.128 171.177 174.900 -0.991 0.000 1.369 61 G CA -1.161 43.399 45.100 -0.901 0.000 0.821 61 G HN -0.196 nan 8.290 nan 0.000 0.536 62 P HA 0.210 nan 4.420 nan 0.000 0.263 62 P C 0.145 177.173 177.300 -0.453 0.000 1.195 62 P CA 0.567 63.175 63.100 -0.821 0.000 0.762 62 P CB 0.432 31.736 31.700 -0.660 0.000 0.799 63 K N 0.911 121.051 120.400 -0.433 0.000 3.407 63 K HA -0.223 4.111 4.320 0.024 0.000 0.312 63 K C 0.246 176.445 176.600 -0.668 0.000 1.302 63 K CA 0.988 56.893 56.287 -0.636 0.000 0.931 63 K CB -2.012 30.398 32.500 -0.151 0.000 1.257 63 K HN 0.571 nan 8.250 nan 0.000 0.454 64 A N 1.287 123.793 122.820 -0.523 0.000 3.168 64 A HA 0.320 4.654 4.320 0.024 0.000 0.260 64 A C -0.404 177.043 177.584 -0.228 0.000 1.598 64 A CA -0.272 51.597 52.037 -0.280 0.000 1.285 64 A CB -0.514 18.367 19.000 -0.200 0.000 1.149 64 A HN 0.230 nan 8.150 nan 0.000 0.630 65 Y N 0.408 120.705 120.300 -0.004 0.000 2.442 65 Y HA 0.294 4.858 4.550 0.023 0.000 0.330 65 Y C 0.605 176.353 175.900 -0.254 0.000 1.129 65 Y CA -0.305 57.682 58.100 -0.189 0.000 1.365 65 Y CB 0.604 38.933 38.460 -0.217 0.000 1.233 65 Y HN 0.454 nan 8.280 nan 0.000 0.529 66 D N 3.241 123.521 120.400 -0.200 0.000 2.464 66 D HA 0.141 4.796 4.640 0.024 0.000 0.243 66 D C -0.724 175.501 176.300 -0.125 0.000 1.104 66 D CA -0.720 53.227 54.000 -0.088 0.000 0.883 66 D CB 0.098 40.893 40.800 -0.008 0.000 1.050 66 D HN 0.601 nan 8.370 nan 0.000 0.524 67 W N 2.241 123.629 121.300 0.147 0.000 3.290 67 W HA 0.078 4.752 4.660 0.023 0.000 0.287 67 W C 2.082 178.639 176.519 0.064 0.000 1.288 67 W CA -0.389 57.021 57.345 0.109 0.000 1.725 67 W CB 0.332 29.808 29.460 0.026 0.000 1.103 67 W HN 0.271 nan 8.180 nan 0.000 0.670 68 S N 1.149 116.980 115.700 0.218 0.000 2.359 68 S HA -0.280 4.204 4.470 0.024 0.000 0.223 68 S C 2.132 176.781 174.600 0.082 0.000 1.039 68 S CA 1.784 60.068 58.200 0.139 0.000 1.042 68 S CB -0.757 62.506 63.200 0.104 0.000 0.915 68 S HN 0.347 nan 8.310 nan 0.000 0.439 69 A N 0.367 123.215 122.820 0.048 0.000 1.898 69 A HA -0.035 4.300 4.320 0.024 0.000 0.216 69 A C 1.937 179.363 177.584 -0.263 0.000 1.181 69 A CA 1.258 53.261 52.037 -0.057 0.000 0.620 69 A CB -0.925 18.025 19.000 -0.083 0.000 0.819 69 A HN 0.524 nan 8.150 nan 0.000 0.442 70 Y N 0.039 120.270 120.300 -0.115 0.000 2.242 70 Y HA -0.150 4.414 4.550 0.023 0.000 0.291 70 Y C 2.392 177.872 175.900 -0.700 0.000 1.137 70 Y CA 1.798 59.637 58.100 -0.434 0.000 1.181 70 Y CB -0.144 38.109 38.460 -0.343 0.000 0.989 70 Y HN 0.314 nan 8.280 nan 0.000 0.527 71 K N 0.332 120.611 120.400 -0.202 0.000 2.097 71 K HA -0.229 4.105 4.320 0.024 0.000 0.205 71 K C 1.873 178.428 176.600 -0.075 0.000 1.050 71 K CA 1.587 57.818 56.287 -0.093 0.000 0.938 71 K CB -0.074 32.493 32.500 0.111 0.000 0.718 71 K HN 0.413 nan 8.250 nan 0.000 0.442 72 Q N 0.510 120.235 119.800 -0.125 0.000 2.084 72 Q HA -0.154 4.201 4.340 0.024 0.000 0.202 72 Q C 2.129 177.879 176.000 -0.418 0.000 0.978 72 Q CA 1.107 56.826 55.803 -0.139 0.000 0.844 72 Q CB -0.139 28.588 28.738 -0.018 0.000 0.898 72 Q HN 0.309 nan 8.270 nan 0.000 0.426 73 L N 0.185 120.929 121.223 -0.799 0.000 2.012 73 L HA -0.181 4.173 4.340 0.024 0.000 0.210 73 L C 2.027 178.784 176.870 -0.187 0.000 1.073 73 L CA 1.931 56.282 54.840 -0.814 0.000 0.748 73 L CB -0.657 41.022 42.059 -0.635 0.000 0.891 73 L HN 0.212 nan 8.230 nan 0.000 0.431 74 F N 0.816 120.516 119.950 -0.418 0.000 2.186 74 F HA -0.160 4.381 4.527 0.023 0.000 0.299 74 F C 2.722 178.224 175.800 -0.497 0.000 1.090 74 F CA 1.142 58.772 58.000 -0.617 0.000 1.307 74 F CB -1.039 37.227 39.000 -1.224 0.000 1.019 74 F HN 0.322 nan 8.300 nan 0.000 0.489 75 E N 0.328 120.513 120.200 -0.025 0.000 2.077 75 E HA -0.234 4.130 4.350 0.024 0.000 0.193 75 E C 2.275 178.941 176.600 0.109 0.000 0.989 75 E CA 0.914 57.436 56.400 0.204 0.000 0.800 75 E CB -0.244 29.602 29.700 0.243 0.000 0.746 75 E HN 0.245 nan 8.360 nan 0.000 0.452 76 L N 0.460 121.713 121.223 0.050 0.000 2.017 76 L HA -0.167 4.187 4.340 0.024 0.000 0.208 76 L C 2.315 179.222 176.870 0.062 0.000 1.073 76 L CA 1.415 56.302 54.840 0.078 0.000 0.745 76 L CB -0.552 41.574 42.059 0.111 0.000 0.894 76 L HN 0.059 nan 8.230 nan 0.000 0.432 77 V N -0.400 119.529 119.914 0.025 0.000 2.295 77 V HA -0.358 3.776 4.120 0.024 0.000 0.246 77 V C 2.569 178.675 176.094 0.019 0.000 1.049 77 V CA 2.071 64.379 62.300 0.012 0.000 1.024 77 V CB -0.751 31.048 31.823 -0.040 0.000 0.648 77 V HN 0.666 nan 8.190 nan 0.000 0.447 78 Q N 0.250 120.070 119.800 0.034 0.000 2.061 78 Q HA -0.259 4.095 4.340 0.024 0.000 0.204 78 Q C 2.168 178.212 176.000 0.073 0.000 0.984 78 Q CA 1.870 57.722 55.803 0.081 0.000 0.846 78 Q CB -0.105 28.750 28.738 0.196 0.000 0.902 78 Q HN 0.581 nan 8.270 nan 0.000 0.421 79 K N -0.542 119.907 120.400 0.081 0.000 2.504 79 K HA -0.002 4.332 4.320 0.024 0.000 0.195 79 K C 1.448 178.080 176.600 0.053 0.000 1.036 79 K CA 0.570 56.898 56.287 0.068 0.000 0.984 79 K CB 0.190 32.736 32.500 0.077 0.000 0.788 79 K HN 0.220 nan 8.250 nan 0.000 0.488 80 A N 0.385 123.235 122.820 0.049 0.000 2.275 80 A HA 0.216 4.551 4.320 0.024 0.000 0.212 80 A C 1.378 178.980 177.584 0.029 0.000 1.201 80 A CA 0.646 52.708 52.037 0.042 0.000 0.843 80 A CB -0.130 18.898 19.000 0.048 0.000 0.873 80 A HN 0.349 nan 8.150 nan 0.000 0.492 81 G N -1.183 107.631 108.800 0.022 0.000 2.143 81 G HA2 -0.210 3.764 3.960 0.024 0.000 0.248 81 G HA3 -0.210 3.764 3.960 0.024 0.000 0.248 81 G C -0.004 174.892 174.900 -0.007 0.000 0.991 81 G CA 0.445 45.548 45.100 0.005 0.000 0.689 81 G HN 0.442 nan 8.290 nan 0.000 0.522 82 L N -0.021 121.202 121.223 0.001 0.000 2.322 82 L HA 0.532 4.886 4.340 0.024 0.000 0.279 82 L C 0.970 177.837 176.870 -0.005 0.000 1.036 82 L CA -1.034 53.801 54.840 -0.009 0.000 0.807 82 L CB 1.315 43.378 42.059 0.007 0.000 1.226 82 L HN 0.030 nan 8.230 nan 0.000 0.433 83 K N 2.256 122.658 120.400 0.002 0.000 2.149 83 K HA 0.471 4.805 4.320 0.024 0.000 0.245 83 K C -0.972 175.693 176.600 0.108 0.000 1.024 83 K CA -0.504 55.824 56.287 0.068 0.000 0.899 83 K CB 0.801 33.394 32.500 0.155 0.000 1.038 83 K HN 0.235 nan 8.250 nan 0.000 0.496 84 L N 1.711 122.974 121.223 0.066 0.000 2.464 84 L HA 0.252 4.606 4.340 0.024 0.000 0.266 84 L C -1.534 175.275 176.870 -0.101 0.000 0.965 84 L CA -0.375 54.432 54.840 -0.054 0.000 0.833 84 L CB 1.968 43.846 42.059 -0.302 0.000 1.296 84 L HN 0.721 nan 8.230 nan 0.000 0.405 85 Q N 3.486 123.211 119.800 -0.126 0.000 2.322 85 Q HA 0.717 5.071 4.340 0.024 0.000 0.265 85 Q C -0.607 175.273 176.000 -0.199 0.000 0.985 85 Q CA -0.635 55.039 55.803 -0.214 0.000 0.849 85 Q CB 2.557 31.105 28.738 -0.316 0.000 1.274 85 Q HN 0.714 nan 8.270 nan 0.000 0.449 86 A N 3.848 126.531 122.820 -0.227 0.000 2.318 86 A HA 0.624 4.958 4.320 0.024 0.000 0.324 86 A C -0.490 176.914 177.584 -0.300 0.000 1.170 86 A CA -0.659 51.243 52.037 -0.225 0.000 0.810 86 A CB 0.530 19.424 19.000 -0.177 0.000 1.198 86 A HN 0.759 nan 8.150 nan 0.000 0.484 87 I N 3.314 123.709 120.570 -0.293 0.000 2.331 87 I HA 0.199 4.383 4.170 0.024 0.000 0.292 87 I C -0.046 175.815 176.117 -0.427 0.000 0.998 87 I CA -0.420 60.685 61.300 -0.325 0.000 1.267 87 I CB 1.425 39.256 38.000 -0.282 0.000 1.386 87 I HN 0.503 nan 8.210 nan 0.000 0.476 88 M N 5.202 124.531 119.600 -0.452 0.000 2.557 88 M HA 0.142 4.636 4.480 0.024 0.000 0.328 88 M C -0.116 175.686 176.300 -0.830 0.000 1.423 88 M CA 0.299 55.215 55.300 -0.640 0.000 1.418 88 M CB -0.351 31.933 32.600 -0.527 0.000 1.381 88 M HN 0.413 nan 8.290 nan 0.000 0.467 89 S N 3.701 118.951 115.700 -0.751 0.000 2.835 89 S HA 0.342 4.827 4.470 0.024 0.000 0.286 89 S C 0.163 174.518 174.600 -0.408 0.000 1.194 89 S CA -0.455 57.418 58.200 -0.546 0.000 1.031 89 S CB -0.461 62.190 63.200 -0.916 0.000 1.216 89 S HN 0.392 nan 8.310 nan 0.000 0.502 90 F N 4.193 124.156 119.950 0.021 0.000 2.843 90 F HA 0.216 4.756 4.527 0.023 0.000 0.290 90 F C 1.413 177.515 175.800 0.503 0.000 1.221 90 F CA -0.496 57.531 58.000 0.044 0.000 1.413 90 F CB -0.448 38.245 39.000 -0.511 0.000 1.019 90 F HN 0.567 nan 8.300 nan 0.000 0.512 91 H N -1.894 117.515 119.070 0.565 0.000 2.990 91 H HA 0.334 4.905 4.556 0.024 0.000 0.343 91 H C -1.085 174.513 175.328 0.450 0.000 1.270 91 H CA -1.225 55.139 56.048 0.528 0.000 1.118 91 H CB 0.983 31.000 29.762 0.423 0.000 1.861 91 H HN 0.129 nan 8.280 nan 0.000 0.544 92 Q N 0.861 120.875 119.800 0.357 0.000 2.314 92 Q HA 0.308 4.662 4.340 0.024 0.000 0.258 92 Q C -0.723 175.318 176.000 0.068 0.000 0.954 92 Q CA -0.473 55.397 55.803 0.113 0.000 0.890 92 Q CB 0.775 29.563 28.738 0.084 0.000 1.210 92 Q HN 0.585 nan 8.270 nan 0.000 0.410 93 C N 4.894 123.962 119.300 -0.386 0.000 2.435 93 C HA 0.753 5.227 4.460 0.024 0.000 0.375 93 C C 1.024 175.879 174.990 -0.225 0.000 1.281 93 C CA 1.012 59.722 59.018 -0.514 0.000 1.963 93 C CB -1.144 25.772 27.740 -1.373 0.000 2.490 93 C HN 1.106 nan 8.230 nan 0.000 0.557 94 G N 4.046 112.808 108.800 -0.065 0.000 2.552 94 G HA2 0.292 4.267 3.960 0.024 0.000 0.265 94 G HA3 0.292 4.267 3.960 0.024 0.000 0.265 94 G C 0.932 175.828 174.900 -0.007 0.000 1.234 94 G CA 0.669 45.750 45.100 -0.031 0.000 0.944 94 G HN 2.604 nan 8.290 nan 0.000 0.568 95 G N -1.807 106.988 108.800 -0.008 0.000 2.175 95 G HA2 -0.189 3.785 3.960 0.024 0.000 0.244 95 G HA3 -0.189 3.785 3.960 0.024 0.000 0.244 95 G C 0.208 175.148 174.900 0.066 0.000 0.982 95 G CA 1.184 46.298 45.100 0.023 0.000 0.641 95 G HN 1.458 nan 8.290 nan 0.000 0.527 96 N N -0.390 118.337 118.700 0.045 0.000 2.477 96 N HA 0.550 5.304 4.740 0.024 0.000 0.284 96 N C 0.452 175.963 175.510 0.001 0.000 1.182 96 N CA -0.495 52.577 53.050 0.036 0.000 0.949 96 N CB 1.555 40.071 38.487 0.048 0.000 1.204 96 N HN 0.066 nan 8.380 nan 0.000 0.526 97 V N 0.962 120.860 119.914 -0.028 0.000 2.540 97 V HA 0.224 4.358 4.120 0.024 0.000 0.297 97 V C 1.507 177.590 176.094 -0.018 0.000 1.024 97 V CA 1.490 63.769 62.300 -0.035 0.000 1.105 97 V CB 0.019 31.808 31.823 -0.056 0.000 0.938 97 V HN 1.020 nan 8.190 nan 0.000 0.482 98 G N 4.031 112.821 108.800 -0.017 0.000 2.217 98 G HA2 -0.198 3.776 3.960 0.024 0.000 0.246 98 G HA3 -0.198 3.776 3.960 0.024 0.000 0.246 98 G C -0.026 174.872 174.900 -0.005 0.000 0.990 98 G CA 0.019 45.112 45.100 -0.011 0.000 0.627 98 G HN 0.675 nan 8.290 nan 0.000 0.522 99 D N 0.805 121.204 120.400 -0.002 0.000 2.417 99 D HA 0.542 5.196 4.640 0.024 0.000 0.250 99 D C 1.336 177.631 176.300 -0.009 0.000 1.166 99 D CA 0.686 54.686 54.000 0.000 0.000 0.881 99 D CB 1.295 42.095 40.800 0.001 0.000 1.164 99 D HN 0.423 nan 8.370 nan 0.000 0.467 100 A N 2.783 125.599 122.820 -0.005 0.000 1.975 100 A HA 0.043 4.377 4.320 0.024 0.000 0.215 100 A C 0.854 178.424 177.584 -0.023 0.000 1.170 100 A CA 0.417 52.448 52.037 -0.010 0.000 0.656 100 A CB 0.451 19.451 19.000 -0.001 0.000 0.821 100 A HN 0.398 nan 8.150 nan 0.000 0.449 101 V N 2.404 122.300 119.914 -0.031 0.000 2.347 101 V HA 0.301 4.435 4.120 0.024 0.000 0.280 101 V C -1.136 174.886 176.094 -0.120 0.000 1.021 101 V CA -0.857 61.404 62.300 -0.065 0.000 0.847 101 V CB 1.070 32.867 31.823 -0.044 0.000 0.990 101 V HN 0.418 nan 8.190 nan 0.000 0.444 102 N N 6.240 124.858 118.700 -0.137 0.000 2.483 102 N HA 0.584 5.338 4.740 0.024 0.000 0.267 102 N C -1.031 174.354 175.510 -0.209 0.000 0.998 102 N CA -0.237 52.720 53.050 -0.155 0.000 0.918 102 N CB 2.587 41.020 38.487 -0.092 0.000 1.215 102 N HN 0.536 nan 8.380 nan 0.000 0.500 103 I N 2.799 123.180 120.570 -0.315 0.000 2.542 103 I HA 0.296 4.480 4.170 0.024 0.000 0.278 103 I C -2.537 173.417 176.117 -0.272 0.000 1.069 103 I CA -1.716 59.377 61.300 -0.346 0.000 1.100 103 I CB 2.183 39.818 38.000 -0.608 0.000 1.204 103 I HN 0.058 nan 8.210 nan 0.000 0.470 104 P HA 0.265 nan 4.420 nan 0.000 0.274 104 P C 0.082 177.308 177.300 -0.124 0.000 1.256 104 P CA -0.439 62.590 63.100 -0.117 0.000 0.795 104 P CB 0.643 32.281 31.700 -0.103 0.000 1.038 105 I N -2.246 118.258 120.570 -0.111 0.000 3.246 105 I HA 0.252 4.436 4.170 0.024 0.000 0.280 105 I C -2.307 173.529 176.117 -0.468 0.000 1.239 105 I CA -2.047 59.085 61.300 -0.280 0.000 1.336 105 I CB -0.647 37.222 38.000 -0.217 0.000 1.383 105 I HN 0.116 nan 8.210 nan 0.000 0.617 106 P HA -0.024 nan 4.420 nan 0.000 0.265 106 P C -0.006 176.942 177.300 -0.588 0.000 1.193 106 P CA 0.156 62.810 63.100 -0.745 0.000 0.765 106 P CB 0.625 31.601 31.700 -1.207 0.000 0.823 107 Q N 3.838 123.466 119.800 -0.287 0.000 2.096 107 Q HA -0.164 4.190 4.340 0.024 0.000 0.204 107 Q C 1.593 177.547 176.000 -0.078 0.000 0.982 107 Q CA 1.641 57.370 55.803 -0.124 0.000 0.850 107 Q CB -0.291 28.442 28.738 -0.009 0.000 0.901 107 Q HN 0.678 nan 8.270 nan 0.000 0.422 108 W N -0.606 120.680 121.300 -0.023 0.000 2.392 108 W HA -0.065 4.610 4.660 0.025 0.000 0.279 108 W C 1.280 177.852 176.519 0.087 0.000 1.225 108 W CA 0.533 57.907 57.345 0.048 0.000 1.233 108 W CB -0.690 28.803 29.460 0.055 0.000 1.122 108 W HN -0.005 nan 8.180 nan 0.000 0.561 109 V N 2.437 121.867 119.914 -0.807 0.000 2.323 109 V HA -0.249 3.886 4.120 0.024 0.000 0.244 109 V C 2.822 178.837 176.094 -0.131 0.000 1.041 109 V CA 2.216 64.165 62.300 -0.586 0.000 1.025 109 V CB -0.841 30.358 31.823 -1.039 0.000 0.656 109 V HN 0.065 nan 8.190 nan 0.000 0.451 110 R N 0.029 120.455 120.500 -0.123 0.000 2.152 110 R HA -0.155 4.199 4.340 0.024 0.000 0.232 110 R C 1.979 178.354 176.300 0.124 0.000 1.117 110 R CA 1.471 57.635 56.100 0.107 0.000 0.981 110 R CB -0.416 29.941 30.300 0.095 0.000 0.870 110 R HN 0.520 nan 8.270 nan 0.000 0.451 111 D N 0.218 120.674 120.400 0.093 0.000 2.182 111 D HA -0.115 4.539 4.640 0.024 0.000 0.201 111 D C 1.819 178.172 176.300 0.088 0.000 0.986 111 D CA 0.946 55.014 54.000 0.113 0.000 0.847 111 D CB -0.014 40.879 40.800 0.154 0.000 0.942 111 D HN 0.031 nan 8.370 nan 0.000 0.467 112 V N 0.866 120.817 119.914 0.062 0.000 2.469 112 V HA -0.173 3.961 4.120 0.024 0.000 0.251 112 V C 2.484 178.551 176.094 -0.045 0.000 1.064 112 V CA 1.844 64.117 62.300 -0.044 0.000 1.066 112 V CB -0.866 30.865 31.823 -0.153 0.000 0.667 112 V HN 0.242 nan 8.190 nan 0.000 0.461 113 G N -0.760 108.048 108.800 0.013 0.000 2.559 113 G HA2 -0.181 3.794 3.960 0.024 0.000 0.216 113 G HA3 -0.181 3.794 3.960 0.024 0.000 0.216 113 G C 1.585 176.563 174.900 0.131 0.000 1.126 113 G CA 1.247 46.393 45.100 0.076 0.000 0.778 113 G HN 0.477 nan 8.290 nan 0.000 0.543 114 T N 0.568 115.181 114.554 0.099 0.000 2.777 114 T HA -0.047 4.317 4.350 0.024 0.000 0.266 114 T C 2.534 177.269 174.700 0.057 0.000 1.040 114 T CA 0.876 63.025 62.100 0.082 0.000 1.141 114 T CB -0.027 68.883 68.868 0.070 0.000 0.868 114 T HN 0.111 nan 8.240 nan 0.000 0.444 115 R N 1.043 121.562 120.500 0.033 0.000 2.173 115 R HA 0.216 4.571 4.340 0.024 0.000 0.208 115 R C 0.275 176.583 176.300 0.014 0.000 1.035 115 R CA 0.361 56.471 56.100 0.017 0.000 1.004 115 R CB -0.181 30.118 30.300 -0.002 0.000 0.917 115 R HN 0.250 nan 8.270 nan 0.000 0.462 116 D N 0.365 120.770 120.400 0.007 0.000 2.443 116 D HA 0.180 4.834 4.640 0.024 0.000 0.281 116 D C -1.977 174.343 176.300 0.034 0.000 1.210 116 D CA -2.042 51.966 54.000 0.013 0.000 0.875 116 D CB 1.352 42.137 40.800 -0.025 0.000 1.125 116 D HN -0.071 nan 8.370 nan 0.000 0.503 117 P HA -0.007 nan 4.420 nan 0.000 0.230 117 P C 0.371 177.795 177.300 0.206 0.000 1.158 117 P CA 0.433 63.648 63.100 0.192 0.000 0.769 117 P CB 0.542 32.357 31.700 0.192 0.000 0.807 118 D N 0.426 120.920 120.400 0.156 0.000 2.352 118 D HA 0.009 4.663 4.640 0.024 0.000 0.232 118 D C 1.785 178.229 176.300 0.240 0.000 1.055 118 D CA 0.276 54.409 54.000 0.221 0.000 0.891 118 D CB -0.048 40.839 40.800 0.145 0.000 0.897 118 D HN 0.387 nan 8.370 nan 0.000 0.529 119 I N -2.908 117.644 120.570 -0.031 0.000 3.176 119 I HA -0.007 4.178 4.170 0.024 0.000 0.275 119 I C -0.119 175.777 176.117 -0.369 0.000 1.298 119 I CA 0.462 61.609 61.300 -0.256 0.000 1.445 119 I CB -0.233 37.532 38.000 -0.392 0.000 1.075 119 I HN -0.315 nan 8.210 nan 0.000 0.482 120 F N 0.465 120.477 119.950 0.104 0.000 2.450 120 F HA 0.495 5.036 4.527 0.023 0.000 0.332 120 F C -0.008 175.891 175.800 0.165 0.000 1.093 120 F CA -1.271 56.782 58.000 0.088 0.000 1.003 120 F CB 0.373 39.444 39.000 0.118 0.000 1.151 120 F HN -0.220 nan 8.300 nan 0.000 0.474 121 Y N 1.048 121.590 120.300 0.404 0.000 2.810 121 Y HA 0.186 4.751 4.550 0.024 0.000 0.332 121 Y C 0.787 176.888 175.900 0.336 0.000 1.243 121 Y CA 0.257 58.569 58.100 0.354 0.000 1.537 121 Y CB -0.197 38.464 38.460 0.334 0.000 1.265 121 Y HN 0.436 nan 8.280 nan 0.000 0.572 122 T N 3.945 118.811 114.554 0.519 0.000 2.861 122 T HA 0.307 4.671 4.350 0.024 0.000 0.287 122 T C -0.666 174.289 174.700 0.424 0.000 1.003 122 T CA -1.098 61.247 62.100 0.408 0.000 0.977 122 T CB 1.224 70.319 68.868 0.380 0.000 0.996 122 T HN 0.567 nan 8.240 nan 0.000 0.448 123 D N 0.978 121.558 120.400 0.299 0.000 2.506 123 D HA 0.365 5.019 4.640 0.024 0.000 0.272 123 D C 1.567 177.673 176.300 -0.324 0.000 1.214 123 D CA -0.589 53.515 54.000 0.173 0.000 1.067 123 D CB 0.135 41.094 40.800 0.266 0.000 1.117 123 D HN 0.542 nan 8.370 nan 0.000 0.578 124 G N -1.721 106.522 108.800 -0.928 0.000 2.509 124 G HA2 -0.190 3.784 3.960 0.024 0.000 0.218 124 G HA3 -0.190 3.784 3.960 0.024 0.000 0.218 124 G C 1.081 175.548 174.900 -0.722 0.000 1.124 124 G CA 0.420 44.611 45.100 -1.515 0.000 0.776 124 G HN 0.600 nan 8.290 nan 0.000 0.547 125 H N 0.021 118.941 119.070 -0.251 0.000 2.535 125 H HA 0.130 4.685 4.556 -0.002 0.000 0.273 125 H C 2.275 177.579 175.328 -0.039 0.000 0.983 125 H CA 0.771 56.763 56.048 -0.093 0.000 1.238 125 H CB 0.420 30.178 29.762 -0.007 0.000 1.412 125 H HN 0.446 nan 8.280 nan 0.000 0.562 126 G N 1.133 109.971 108.800 0.062 0.000 2.176 126 G HA2 -0.271 3.703 3.960 0.024 0.000 0.232 126 G HA3 -0.271 3.703 3.960 0.024 0.000 0.232 126 G C 0.383 175.367 174.900 0.139 0.000 0.986 126 G CA 0.329 45.492 45.100 0.105 0.000 0.643 126 G HN 0.361 nan 8.290 nan 0.000 0.522 127 T N 3.139 117.790 114.554 0.162 0.000 2.888 127 T HA 0.443 4.807 4.350 0.024 0.000 0.301 127 T C 0.624 175.413 174.700 0.149 0.000 1.001 127 T CA -0.010 62.171 62.100 0.136 0.000 1.147 127 T CB 0.735 69.686 68.868 0.138 0.000 0.931 127 T HN 0.286 nan 8.240 nan 0.000 0.541 128 R N 3.616 124.176 120.500 0.099 0.000 2.297 128 R HA 0.276 4.630 4.340 0.024 0.000 0.308 128 R C 0.176 176.467 176.300 -0.016 0.000 1.029 128 R CA -0.596 55.568 56.100 0.105 0.000 0.929 128 R CB 0.324 30.672 30.300 0.080 0.000 1.046 128 R HN 0.537 nan 8.270 nan 0.000 0.461 129 N N 3.486 122.226 118.700 0.067 0.000 2.426 129 N HA 0.071 4.825 4.740 0.024 0.000 0.257 129 N C 0.390 175.832 175.510 -0.112 0.000 1.002 129 N CA -0.350 52.697 53.050 -0.005 0.000 0.942 129 N CB 0.962 39.539 38.487 0.150 0.000 1.112 129 N HN 0.447 nan 8.380 nan 0.000 0.499 130 I N 1.264 121.639 120.570 -0.326 0.000 3.861 130 I HA 0.249 4.433 4.170 0.024 0.000 0.329 130 I C 0.845 176.915 176.117 -0.079 0.000 1.321 130 I CA 0.273 61.242 61.300 -0.553 0.000 1.126 130 I CB -0.236 37.326 38.000 -0.730 0.000 1.018 130 I HN 0.437 nan 8.210 nan 0.000 0.407 131 E N -0.011 120.242 120.200 0.087 0.000 2.371 131 E HA 0.073 4.437 4.350 0.024 0.000 0.194 131 E C -0.538 176.305 176.600 0.405 0.000 1.012 131 E CA 0.486 57.010 56.400 0.206 0.000 0.860 131 E CB 0.198 30.012 29.700 0.190 0.000 0.811 131 E HN 0.559 nan 8.360 nan 0.000 0.502 132 Y N -0.527 119.942 120.300 0.281 0.000 2.620 132 Y HA 0.245 4.808 4.550 0.023 0.000 0.331 132 Y C -1.790 174.251 175.900 0.236 0.000 1.173 132 Y CA -1.005 57.272 58.100 0.295 0.000 1.076 132 Y CB 0.964 39.589 38.460 0.275 0.000 1.336 132 Y HN -0.254 nan 8.280 nan 0.000 0.459 133 L N 3.846 124.792 121.223 -0.461 0.000 2.305 133 L HA 0.322 4.676 4.340 0.024 0.000 0.281 133 L C 0.655 177.218 176.870 -0.513 0.000 1.085 133 L CA -0.581 54.028 54.840 -0.386 0.000 0.813 133 L CB 1.282 43.104 42.059 -0.396 0.000 1.157 133 L HN 0.761 nan 8.230 nan 0.000 0.436 134 T N 2.711 116.928 114.554 -0.561 0.000 2.939 134 T HA 0.004 4.368 4.350 0.024 0.000 0.312 134 T C 1.260 175.696 174.700 -0.441 0.000 1.064 134 T CA -0.377 61.183 62.100 -0.901 0.000 1.136 134 T CB 0.376 68.996 68.868 -0.413 0.000 1.035 134 T HN 0.519 nan 8.240 nan 0.000 0.538 135 L N 4.583 125.590 121.223 -0.360 0.000 2.261 135 L HA 0.214 4.568 4.340 0.024 0.000 0.216 135 L C 2.436 179.276 176.870 -0.050 0.000 1.114 135 L CA 1.977 56.687 54.840 -0.217 0.000 0.777 135 L CB -1.228 40.566 42.059 -0.442 0.000 0.910 135 L HN 0.697 nan 8.230 nan 0.000 0.440 136 G N 0.421 109.222 108.800 0.002 0.000 2.479 136 G HA2 -0.143 3.831 3.960 0.024 0.000 0.220 136 G HA3 -0.143 3.831 3.960 0.024 0.000 0.220 136 G C 1.289 176.123 174.900 -0.109 0.000 1.115 136 G CA 1.079 46.227 45.100 0.081 0.000 0.757 136 G HN 0.599 nan 8.290 nan 0.000 0.560 137 V N -2.719 117.064 119.914 -0.219 0.000 3.271 137 V HA 0.262 4.397 4.120 0.024 0.000 0.327 137 V C 1.306 177.313 176.094 -0.146 0.000 1.389 137 V CA 0.276 62.394 62.300 -0.305 0.000 1.156 137 V CB 0.319 31.936 31.823 -0.342 0.000 1.103 137 V HN -0.065 nan 8.190 nan 0.000 0.453 138 D N 2.507 122.858 120.400 -0.082 0.000 2.133 138 D HA -0.154 4.500 4.640 0.024 0.000 0.192 138 D C 1.341 177.598 176.300 -0.073 0.000 1.001 138 D CA 1.942 55.913 54.000 -0.050 0.000 0.844 138 D CB -0.064 40.777 40.800 0.070 0.000 0.944 138 D HN 0.560 nan 8.370 nan 0.000 0.447 139 N N 0.471 119.143 118.700 -0.047 0.000 2.282 139 N HA 0.029 4.783 4.740 0.024 0.000 0.240 139 N C -0.501 174.985 175.510 -0.039 0.000 1.182 139 N CA -0.019 53.012 53.050 -0.031 0.000 0.874 139 N CB 0.898 39.386 38.487 0.001 0.000 1.126 139 N HN 0.143 nan 8.380 nan 0.000 0.516 140 Q N 1.253 121.004 119.800 -0.083 0.000 2.314 140 Q HA 0.308 4.662 4.340 0.024 0.000 0.259 140 Q C -2.248 173.702 176.000 -0.084 0.000 0.951 140 Q CA -1.763 53.973 55.803 -0.112 0.000 0.909 140 Q CB 1.991 30.561 28.738 -0.280 0.000 1.236 140 Q HN 0.105 nan 8.270 nan 0.000 0.444 141 P HA 0.141 nan 4.420 nan 0.000 0.225 141 P C 0.077 177.310 177.300 -0.112 0.000 1.813 141 P CA 0.114 63.194 63.100 -0.033 0.000 1.013 141 P CB -0.086 31.608 31.700 -0.011 0.000 1.961 142 L N -0.564 120.497 121.223 -0.270 0.000 2.554 142 L HA 0.233 4.587 4.340 0.024 0.000 0.225 142 L C 0.503 176.921 176.870 -0.753 0.000 1.104 142 L CA 0.347 54.833 54.840 -0.590 0.000 0.866 142 L CB -0.211 41.286 42.059 -0.937 0.000 1.047 142 L HN 0.021 nan 8.230 nan 0.000 0.468 143 F N 0.320 120.224 119.950 -0.078 0.000 2.319 143 F HA 0.365 4.906 4.527 0.023 0.000 0.356 143 F C 0.310 176.145 175.800 0.058 0.000 1.100 143 F CA -1.001 56.986 58.000 -0.022 0.000 1.220 143 F CB -0.379 38.682 39.000 0.101 0.000 1.506 143 F HN 0.061 nan 8.300 nan 0.000 0.512 144 H N 1.002 120.171 119.070 0.164 0.000 2.626 144 H HA -0.207 4.364 4.556 0.024 0.000 0.317 144 H C 1.512 176.884 175.328 0.072 0.000 1.140 144 H CA 0.875 56.977 56.048 0.090 0.000 1.134 144 H CB -1.208 28.590 29.762 0.060 0.000 1.486 144 H HN 0.974 nan 8.280 nan 0.000 0.417 145 G N -0.512 108.347 108.800 0.098 0.000 2.217 145 G HA2 -0.302 3.672 3.960 0.024 0.000 0.246 145 G HA3 -0.302 3.672 3.960 0.024 0.000 0.246 145 G C 0.444 175.396 174.900 0.087 0.000 0.990 145 G CA 0.325 45.470 45.100 0.075 0.000 0.627 145 G HN 0.553 nan 8.290 nan 0.000 0.522 146 R N 0.988 121.577 120.500 0.149 0.000 2.540 146 R HA 0.615 4.969 4.340 0.024 0.000 0.287 146 R C 0.822 177.230 176.300 0.181 0.000 0.980 146 R CA 0.181 56.369 56.100 0.147 0.000 0.966 146 R CB 1.425 31.832 30.300 0.178 0.000 1.106 146 R HN 0.445 nan 8.270 nan 0.000 0.480 147 S N 0.743 116.491 115.700 0.080 0.000 2.655 147 S HA 0.254 4.738 4.470 0.024 0.000 0.265 147 S C 1.211 175.747 174.600 -0.108 0.000 1.240 147 S CA -0.267 57.961 58.200 0.046 0.000 0.986 147 S CB 1.538 64.716 63.200 -0.036 0.000 0.985 147 S HN 0.698 nan 8.310 nan 0.000 0.562 148 A N 0.738 123.401 122.820 -0.261 0.000 1.902 148 A HA 0.017 4.351 4.320 0.024 0.000 0.217 148 A C 2.175 179.080 177.584 -1.131 0.000 1.181 148 A CA 1.604 53.160 52.037 -0.802 0.000 0.623 148 A CB -1.393 17.175 19.000 -0.720 0.000 0.818 148 A HN 0.778 nan 8.150 nan 0.000 0.443 149 V N 0.003 119.561 119.914 -0.593 0.000 2.407 149 V HA -0.326 3.809 4.120 0.024 0.000 0.248 149 V C 2.634 178.543 176.094 -0.310 0.000 1.055 149 V CA 2.275 64.337 62.300 -0.396 0.000 1.049 149 V CB -0.910 30.827 31.823 -0.142 0.000 0.662 149 V HN 0.647 nan 8.190 nan 0.000 0.455 150 Q N -0.900 118.768 119.800 -0.219 0.000 2.084 150 Q HA -0.196 4.158 4.340 0.024 0.000 0.202 150 Q C 2.312 178.253 176.000 -0.098 0.000 0.978 150 Q CA 1.710 57.453 55.803 -0.100 0.000 0.844 150 Q CB -0.237 28.485 28.738 -0.026 0.000 0.898 150 Q HN 0.580 nan 8.270 nan 0.000 0.426 151 M N -0.612 118.851 119.600 -0.227 0.000 2.117 151 M HA -0.196 4.298 4.480 0.024 0.000 0.262 151 M C 1.748 177.939 176.300 -0.182 0.000 1.065 151 M CA 1.449 56.669 55.300 -0.132 0.000 1.114 151 M CB -0.356 32.124 32.600 -0.200 0.000 1.361 151 M HN 0.229 nan 8.290 nan 0.000 0.408 152 Y N 0.290 120.284 120.300 -0.510 0.000 2.145 152 Y HA -0.096 4.468 4.550 0.023 0.000 0.286 152 Y C 2.772 178.591 175.900 -0.136 0.000 1.145 152 Y CA 0.943 58.589 58.100 -0.756 0.000 1.148 152 Y CB -1.683 36.153 38.460 -1.039 0.000 0.981 152 Y HN 0.219 nan 8.280 nan 0.000 0.507 153 A N 0.303 123.150 122.820 0.046 0.000 1.902 153 A HA -0.185 4.149 4.320 0.024 0.000 0.217 153 A C 1.964 179.622 177.584 0.123 0.000 1.181 153 A CA 2.042 54.126 52.037 0.078 0.000 0.623 153 A CB -0.777 18.240 19.000 0.028 0.000 0.818 153 A HN 0.356 nan 8.150 nan 0.000 0.443 154 D N -1.812 118.685 120.400 0.161 0.000 2.144 154 D HA -0.144 4.510 4.640 0.024 0.000 0.199 154 D C 1.665 178.115 176.300 0.250 0.000 0.984 154 D CA 1.437 55.574 54.000 0.228 0.000 0.834 154 D CB -0.451 40.544 40.800 0.325 0.000 0.955 154 D HN 0.633 nan 8.370 nan 0.000 0.465 155 Y N 0.918 121.345 120.300 0.212 0.000 2.145 155 Y HA -0.186 4.379 4.550 0.025 0.000 0.286 155 Y C 2.400 178.405 175.900 0.176 0.000 1.145 155 Y CA 1.549 59.764 58.100 0.192 0.000 1.148 155 Y CB -0.142 38.580 38.460 0.436 0.000 0.981 155 Y HN -0.137 nan 8.280 nan 0.000 0.507 156 M N -0.953 118.873 119.600 0.377 0.000 2.159 156 M HA -0.228 4.266 4.480 0.024 0.000 0.263 156 M C 1.976 178.258 176.300 -0.031 0.000 1.063 156 M CA 2.041 57.466 55.300 0.208 0.000 1.110 156 M CB -0.505 32.235 32.600 0.233 0.000 1.374 156 M HN 0.223 nan 8.290 nan 0.000 0.411 157 T N -0.220 114.299 114.554 -0.058 0.000 2.708 157 T HA -0.153 4.211 4.350 0.024 0.000 0.266 157 T C 1.965 176.583 174.700 -0.137 0.000 1.037 157 T CA 1.934 63.959 62.100 -0.126 0.000 1.146 157 T CB -0.302 68.539 68.868 -0.045 0.000 0.865 157 T HN 0.383 nan 8.240 nan 0.000 0.435 158 S N 0.265 115.882 115.700 -0.139 0.000 2.382 158 S HA -0.083 4.401 4.470 0.024 0.000 0.228 158 S C 1.745 176.134 174.600 -0.351 0.000 1.027 158 S CA 0.940 59.040 58.200 -0.166 0.000 0.991 158 S CB -0.566 62.422 63.200 -0.355 0.000 0.823 158 S HN 0.473 nan 8.310 nan 0.000 0.469 159 F N 2.780 122.386 119.950 -0.573 0.000 2.095 159 F HA -0.057 4.484 4.527 0.024 0.000 0.298 159 F C 2.485 177.951 175.800 -0.556 0.000 1.104 159 F CA 2.084 59.520 58.000 -0.940 0.000 1.232 159 F CB -0.490 38.173 39.000 -0.563 0.000 0.987 159 F HN 0.123 nan 8.300 nan 0.000 0.475 160 R N 0.574 120.945 120.500 -0.215 0.000 2.083 160 R HA -0.204 4.150 4.340 0.024 0.000 0.237 160 R C 2.118 178.207 176.300 -0.352 0.000 1.137 160 R CA 2.238 58.160 56.100 -0.296 0.000 0.951 160 R CB -0.516 29.522 30.300 -0.437 0.000 0.851 160 R HN 0.431 nan 8.270 nan 0.000 0.434 161 E N -0.052 119.973 120.200 -0.292 0.000 2.077 161 E HA -0.151 4.213 4.350 0.024 0.000 0.193 161 E C 1.919 178.362 176.600 -0.262 0.000 0.989 161 E CA 1.199 57.474 56.400 -0.209 0.000 0.800 161 E CB -0.107 29.517 29.700 -0.127 0.000 0.746 161 E HN 0.450 nan 8.360 nan 0.000 0.452 162 N N -0.059 118.389 118.700 -0.420 0.000 2.270 162 N HA -0.056 4.698 4.740 0.024 0.000 0.181 162 N C 1.142 176.409 175.510 -0.406 0.000 1.016 162 N CA 0.849 53.637 53.050 -0.438 0.000 0.870 162 N CB 0.170 38.224 38.487 -0.723 0.000 0.979 162 N HN 0.162 nan 8.380 nan 0.000 0.431 163 M N 0.535 119.816 119.600 -0.531 0.000 2.419 163 M HA 0.116 4.610 4.480 0.024 0.000 0.252 163 M C 1.587 177.766 176.300 -0.201 0.000 1.143 163 M CA -0.017 55.094 55.300 -0.315 0.000 0.985 163 M CB -0.138 32.053 32.600 -0.682 0.000 1.489 163 M HN 0.011 nan 8.290 nan 0.000 0.484 164 K N 1.996 122.258 120.400 -0.231 0.000 2.063 164 K HA -0.211 4.123 4.320 0.024 0.000 0.208 164 K C 1.796 178.335 176.600 -0.101 0.000 1.048 164 K CA 2.063 58.267 56.287 -0.139 0.000 0.928 164 K CB 0.115 32.570 32.500 -0.075 0.000 0.713 164 K HN 0.547 nan 8.250 nan 0.000 0.442 165 E N -0.345 119.718 120.200 -0.229 0.000 2.110 165 E HA -0.212 4.152 4.350 0.024 0.000 0.193 165 E C 1.695 178.136 176.600 -0.265 0.000 0.988 165 E CA 1.223 57.444 56.400 -0.297 0.000 0.804 165 E CB -0.457 28.951 29.700 -0.486 0.000 0.745 165 E HN 0.319 nan 8.360 nan 0.000 0.458 166 F N 1.188 121.113 119.950 -0.042 0.000 2.259 166 F HA 0.062 4.604 4.527 0.024 0.000 0.298 166 F C 2.254 178.033 175.800 -0.035 0.000 1.088 166 F CA 0.620 58.598 58.000 -0.037 0.000 1.358 166 F CB -0.380 38.597 39.000 -0.039 0.000 1.040 166 F HN -0.056 nan 8.300 nan 0.000 0.505 167 L N -0.247 121.047 121.223 0.118 0.000 1.994 167 L HA -0.217 4.137 4.340 0.024 0.000 0.208 167 L C 2.145 179.112 176.870 0.161 0.000 1.071 167 L CA 1.386 56.294 54.840 0.113 0.000 0.745 167 L CB -0.648 41.423 42.059 0.021 0.000 0.892 167 L HN 0.007 nan 8.230 nan 0.000 0.431 168 D N 0.072 120.559 120.400 0.145 0.000 2.178 168 D HA -0.135 4.520 4.640 0.024 0.000 0.201 168 D C 2.054 178.395 176.300 0.068 0.000 0.980 168 D CA 1.415 55.485 54.000 0.116 0.000 0.842 168 D CB -0.001 40.846 40.800 0.079 0.000 0.948 168 D HN 0.327 nan 8.370 nan 0.000 0.472 169 A N -0.274 122.577 122.820 0.052 0.000 2.206 169 A HA 0.351 4.685 4.320 0.024 0.000 0.211 169 A C 1.778 179.393 177.584 0.051 0.000 1.158 169 A CA 1.138 53.200 52.037 0.042 0.000 0.761 169 A CB -0.256 18.767 19.000 0.038 0.000 0.801 169 A HN 0.251 nan 8.150 nan 0.000 0.473 170 G N -1.746 107.095 108.800 0.068 0.000 2.143 170 G HA2 -0.267 3.707 3.960 0.024 0.000 0.248 170 G HA3 -0.267 3.707 3.960 0.024 0.000 0.248 170 G C 0.842 175.768 174.900 0.045 0.000 0.991 170 G CA 0.531 45.663 45.100 0.054 0.000 0.689 170 G HN 0.581 nan 8.290 nan 0.000 0.522 171 V N 0.321 120.274 119.914 0.065 0.000 2.273 171 V HA 0.173 4.308 4.120 0.024 0.000 0.242 171 V C 1.847 177.933 176.094 -0.013 0.000 1.035 171 V CA 1.632 63.956 62.300 0.039 0.000 1.013 171 V CB -0.196 31.684 31.823 0.095 0.000 0.652 171 V HN 0.457 nan 8.190 nan 0.000 0.452 172 I N 1.617 122.175 120.570 -0.020 0.000 2.379 172 I HA 0.088 4.272 4.170 0.024 0.000 0.290 172 I C 0.801 176.905 176.117 -0.021 0.000 1.063 172 I CA 0.180 61.436 61.300 -0.073 0.000 1.351 172 I CB 1.206 39.163 38.000 -0.072 0.000 1.410 172 I HN 0.161 nan 8.210 nan 0.000 0.505 173 V N 0.873 120.767 119.914 -0.033 0.000 3.502 173 V HA 0.386 4.520 4.120 0.024 0.000 0.288 173 V C 0.124 176.192 176.094 -0.043 0.000 1.461 173 V CA 0.092 62.393 62.300 0.003 0.000 1.029 173 V CB 0.463 32.325 31.823 0.065 0.000 0.843 173 V HN 0.780 nan 8.190 nan 0.000 0.438 174 D N 0.413 120.737 120.400 -0.126 0.000 2.927 174 D HA 0.372 5.026 4.640 0.024 0.000 0.219 174 D C -1.804 174.341 176.300 -0.258 0.000 1.248 174 D CA -0.324 53.572 54.000 -0.174 0.000 0.861 174 D CB 2.794 43.482 40.800 -0.187 0.000 1.677 174 D HN 0.058 nan 8.370 nan 0.000 0.511 175 I N 2.781 123.158 120.570 -0.321 0.000 2.411 175 I HA 0.255 4.439 4.170 0.024 0.000 0.284 175 I C 0.172 176.110 176.117 -0.299 0.000 1.012 175 I CA -0.545 60.507 61.300 -0.412 0.000 1.119 175 I CB 1.334 38.898 38.000 -0.726 0.000 1.261 175 I HN 0.456 nan 8.210 nan 0.000 0.448 176 E N 5.881 125.923 120.200 -0.263 0.000 2.146 176 E HA 0.427 4.791 4.350 0.024 0.000 0.282 176 E C -1.195 175.286 176.600 -0.198 0.000 0.989 176 E CA -0.513 55.768 56.400 -0.200 0.000 0.799 176 E CB 1.528 31.121 29.700 -0.177 0.000 1.088 176 E HN 0.365 nan 8.360 nan 0.000 0.397 177 V N 4.676 124.501 119.914 -0.147 0.000 2.368 177 V HA 0.316 4.451 4.120 0.024 0.000 0.266 177 V C 0.844 176.883 176.094 -0.091 0.000 1.045 177 V CA -0.444 61.792 62.300 -0.106 0.000 0.899 177 V CB 1.069 32.850 31.823 -0.070 0.000 1.006 177 V HN 0.799 nan 8.190 nan 0.000 0.470 178 G N 4.220 112.973 108.800 -0.078 0.000 2.398 178 G HA2 0.404 4.378 3.960 0.024 0.000 0.246 178 G HA3 0.404 4.378 3.960 0.024 0.000 0.246 178 G C 0.222 175.121 174.900 -0.001 0.000 1.289 178 G CA -0.229 44.852 45.100 -0.032 0.000 0.869 178 G HN 0.749 nan 8.290 nan 0.000 0.543 179 L N 2.050 123.211 121.223 -0.103 0.000 3.184 179 L HA 0.436 4.790 4.340 0.024 0.000 0.283 179 L C 1.040 177.728 176.870 -0.303 0.000 1.218 179 L CA 0.237 55.026 54.840 -0.085 0.000 1.028 179 L CB 0.203 42.211 42.059 -0.086 0.000 1.400 179 L HN 0.836 nan 8.230 nan 0.000 0.591 180 G N -0.395 107.907 108.800 -0.830 0.000 2.340 180 G HA2 0.213 4.187 3.960 0.024 0.000 0.299 180 G HA3 0.213 4.187 3.960 0.024 0.000 0.299 180 G C -3.168 171.213 174.900 -0.865 0.000 1.291 180 G CA -0.670 43.619 45.100 -1.351 0.000 0.841 180 G HN -0.324 nan 8.290 nan 0.000 0.500 181 P HA 0.326 nan 4.420 nan 0.000 0.265 181 P C 0.771 177.876 177.300 -0.325 0.000 1.187 181 P CA 1.815 64.801 63.100 -0.189 0.000 0.766 181 P CB 1.160 32.799 31.700 -0.102 0.000 0.820 182 A N 2.757 125.376 122.820 -0.335 0.000 2.861 182 A HA -0.130 4.204 4.320 0.024 0.000 0.261 182 A C 1.487 178.658 177.584 -0.689 0.000 1.351 182 A CA 1.803 53.633 52.037 -0.344 0.000 0.904 182 A CB -2.571 16.364 19.000 -0.109 0.000 1.076 182 A HN 1.208 nan 8.150 nan 0.000 0.729 183 G N -2.013 106.025 108.800 -1.270 0.000 2.168 183 G HA2 -0.269 3.705 3.960 0.024 0.000 0.263 183 G HA3 -0.269 3.705 3.960 0.024 0.000 0.263 183 G C -0.153 174.560 174.900 -0.310 0.000 0.977 183 G CA 1.083 45.795 45.100 -0.647 0.000 0.659 183 G HN 1.218 nan 8.290 nan 0.000 0.533 184 E N -0.509 119.521 120.200 -0.283 0.000 2.242 184 E HA 0.476 4.840 4.350 0.024 0.000 0.275 184 E C 0.573 177.092 176.600 -0.135 0.000 1.002 184 E CA -0.820 55.503 56.400 -0.129 0.000 0.841 184 E CB 1.064 30.735 29.700 -0.048 0.000 1.109 184 E HN 0.276 nan 8.360 nan 0.000 0.394 185 M N 5.324 124.911 119.600 -0.022 0.000 3.042 185 M HA 0.081 4.575 4.480 0.024 0.000 0.283 185 M C -0.709 175.585 176.300 -0.010 0.000 1.473 185 M CA 0.461 55.759 55.300 -0.003 0.000 1.583 185 M CB -0.675 31.969 32.600 0.074 0.000 1.221 185 M HN 0.493 nan 8.290 nan 0.000 0.518 186 R N 1.726 122.094 120.500 -0.220 0.000 2.728 186 R HA 0.410 4.764 4.340 0.024 0.000 0.274 186 R C -1.930 174.061 176.300 -0.515 0.000 1.030 186 R CA -0.985 54.905 56.100 -0.351 0.000 0.876 186 R CB 0.808 30.987 30.300 -0.202 0.000 1.259 186 R HN 0.264 nan 8.270 nan 0.000 0.468 187 Y N 0.407 120.439 120.300 -0.446 0.000 2.316 187 Y HA 0.357 4.923 4.550 0.028 0.000 0.324 187 Y C -1.593 174.102 175.900 -0.341 0.000 1.267 187 Y CA -2.203 55.568 58.100 -0.549 0.000 1.311 187 Y CB 0.945 39.115 38.460 -0.483 0.000 1.267 187 Y HN 0.413 nan 8.280 nan 0.000 0.516 188 P HA 0.048 nan 4.420 nan 0.000 0.220 188 P C 0.018 177.288 177.300 -0.050 0.000 1.806 188 P CA 0.029 63.056 63.100 -0.122 0.000 0.976 188 P CB -0.115 31.582 31.700 -0.005 0.000 1.952 189 S N -0.094 115.594 115.700 -0.020 0.000 2.527 189 S HA -0.075 4.410 4.470 0.024 0.000 0.222 189 S C 0.645 175.314 174.600 0.115 0.000 0.985 189 S CA 0.041 58.308 58.200 0.112 0.000 0.921 189 S CB -0.955 62.307 63.200 0.103 0.000 0.772 189 S HN 0.392 nan 8.310 nan 0.000 0.529 190 Y N -0.153 119.960 120.300 -0.313 0.000 2.511 190 Y HA 0.603 5.165 4.550 0.020 0.000 0.356 190 Y C -3.226 172.354 175.900 -0.533 0.000 1.002 190 Y CA -3.815 53.716 58.100 -0.948 0.000 1.127 190 Y CB 0.083 37.504 38.460 -1.732 0.000 1.137 190 Y HN -0.021 nan 8.280 nan 0.000 0.652 191 P HA 0.045 nan 4.420 nan 0.000 0.260 191 P C 0.445 177.828 177.300 0.138 0.000 1.651 191 P CA 0.196 63.254 63.100 -0.069 0.000 1.139 191 P CB 1.510 33.141 31.700 -0.116 0.000 1.756 192 Q N 3.136 123.089 119.800 0.255 0.000 2.248 192 Q HA -0.164 4.190 4.340 0.024 0.000 0.208 192 Q C 1.313 177.387 176.000 0.123 0.000 0.984 192 Q CA 2.070 58.092 55.803 0.365 0.000 0.875 192 Q CB 0.046 29.003 28.738 0.364 0.000 0.910 192 Q HN 0.437 nan 8.270 nan 0.000 0.433 193 S N -2.355 113.369 115.700 0.040 0.000 2.554 193 S HA 0.094 4.578 4.470 0.024 0.000 0.226 193 S C -0.219 174.041 174.600 -0.567 0.000 0.980 193 S CA -0.430 57.636 58.200 -0.223 0.000 0.939 193 S CB 0.251 63.303 63.200 -0.247 0.000 0.832 193 S HN 0.438 nan 8.310 nan 0.000 0.486 194 H N 0.030 119.077 119.070 -0.039 0.000 2.924 194 H HA 0.510 5.078 4.556 0.021 0.000 0.229 194 H C 0.989 176.215 175.328 -0.171 0.000 1.345 194 H CA 0.035 56.032 56.048 -0.085 0.000 1.044 194 H CB 0.786 30.501 29.762 -0.079 0.000 2.221 194 H HN 0.382 nan 8.280 nan 0.000 0.574 195 G N -0.262 108.487 108.800 -0.085 0.000 2.421 195 G HA2 -0.219 3.755 3.960 0.024 0.000 0.188 195 G HA3 -0.219 3.755 3.960 0.024 0.000 0.188 195 G C -0.366 174.492 174.900 -0.070 0.000 1.001 195 G CA -0.462 44.555 45.100 -0.138 0.000 0.693 195 G HN 0.344 nan 8.290 nan 0.000 0.479 196 W N 2.314 123.469 121.300 -0.242 0.000 2.606 196 W HA 0.768 5.438 4.660 0.015 0.000 0.332 196 W C -0.379 176.135 176.519 -0.010 0.000 1.052 196 W CA -0.288 57.011 57.345 -0.075 0.000 1.223 196 W CB 2.083 31.524 29.460 -0.033 0.000 1.383 196 W HN 0.138 nan 8.180 nan 0.000 0.524 197 S N 5.285 120.525 115.700 -0.767 0.000 2.536 197 S HA 0.391 4.875 4.470 0.024 0.000 0.287 197 S C -1.106 172.480 174.600 -1.689 0.000 1.101 197 S CA -0.732 56.883 58.200 -0.975 0.000 0.950 197 S CB 1.167 64.097 63.200 -0.450 0.000 1.056 197 S HN 0.415 nan 8.310 nan 0.000 0.481 198 F N 5.283 124.206 119.950 -1.712 0.000 2.607 198 F HA 0.300 4.844 4.527 0.028 0.000 0.374 198 F C -1.588 173.823 175.800 -0.648 0.000 1.104 198 F CA -0.938 56.340 58.000 -1.204 0.000 1.296 198 F CB 0.699 39.230 39.000 -0.781 0.000 1.085 198 F HN 0.306 nan 8.300 nan 0.000 0.584 199 P HA 0.237 nan 4.420 nan 0.000 0.215 199 P C -0.122 177.091 177.300 -0.145 0.000 1.872 199 P CA -0.222 62.070 63.100 -1.347 0.000 0.996 199 P CB 0.170 30.902 31.700 -1.614 0.000 1.772 200 G N 1.365 110.109 108.800 -0.094 0.000 2.559 200 G HA2 0.088 4.062 3.960 0.024 0.000 0.235 200 G HA3 0.088 4.062 3.960 0.024 0.000 0.235 200 G C 1.214 176.536 174.900 0.704 0.000 1.266 200 G CA -0.589 44.689 45.100 0.297 0.000 0.847 200 G HN 0.386 nan 8.290 nan 0.000 0.583 201 I N 0.073 120.813 120.570 0.282 0.000 2.700 201 I HA 0.217 4.401 4.170 0.024 0.000 0.261 201 I C 1.288 177.423 176.117 0.031 0.000 1.219 201 I CA 0.636 61.913 61.300 -0.039 0.000 1.463 201 I CB -0.925 36.697 38.000 -0.629 0.000 1.092 201 I HN 0.981 nan 8.210 nan 0.000 0.452 202 G N 1.276 110.242 108.800 0.276 0.000 2.782 202 G HA2 -0.190 3.784 3.960 0.024 0.000 0.228 202 G HA3 -0.190 3.784 3.960 0.024 0.000 0.228 202 G C -0.705 174.103 174.900 -0.153 0.000 1.372 202 G CA -0.151 45.073 45.100 0.207 0.000 0.862 202 G HN 0.604 nan 8.290 nan 0.000 0.547 203 E N -1.306 118.760 120.200 -0.225 0.000 2.393 203 E HA 0.542 4.906 4.350 0.024 0.000 0.273 203 E C -0.999 175.404 176.600 -0.328 0.000 0.918 203 E CA -0.899 55.247 56.400 -0.422 0.000 0.773 203 E CB 1.497 30.819 29.700 -0.629 0.000 1.275 203 E HN 0.296 nan 8.360 nan 0.000 0.451 204 F N 1.769 121.633 119.950 -0.143 0.000 2.504 204 F HA 0.121 4.659 4.527 0.018 0.000 0.369 204 F C 0.771 176.562 175.800 -0.015 0.000 1.082 204 F CA -0.303 57.541 58.000 -0.259 0.000 1.216 204 F CB 0.367 39.070 39.000 -0.495 0.000 1.108 204 F HN 0.261 nan 8.300 nan 0.000 0.554 205 I N 4.186 124.874 120.570 0.196 0.000 3.004 205 I HA 0.117 4.301 4.170 0.024 0.000 0.328 205 I C 0.266 176.559 176.117 0.293 0.000 1.296 205 I CA -0.155 61.306 61.300 0.268 0.000 1.005 205 I CB -0.269 37.857 38.000 0.211 0.000 1.928 205 I HN 0.714 nan 8.210 nan 0.000 0.545 206 C N -2.141 117.288 119.300 0.215 0.000 2.976 206 C HA 0.361 4.836 4.460 0.024 0.000 0.274 206 C C 1.159 176.247 174.990 0.162 0.000 1.487 206 C CA -0.492 58.613 59.018 0.146 0.000 1.789 206 C CB -1.871 25.857 27.740 -0.020 0.000 2.771 206 C HN 0.488 nan 8.230 nan 0.000 0.551 207 Y N 2.359 122.857 120.300 0.330 0.000 2.466 207 Y HA 0.144 4.713 4.550 0.030 0.000 0.272 207 Y C 1.144 177.238 175.900 0.324 0.000 1.169 207 Y CA -0.120 58.204 58.100 0.374 0.000 1.285 207 Y CB -0.282 38.330 38.460 0.253 0.000 1.078 207 Y HN 0.508 nan 8.280 nan 0.000 0.523 208 D N 0.581 121.254 120.400 0.454 0.000 2.400 208 D HA -0.054 4.600 4.640 0.024 0.000 0.238 208 D C 1.221 177.687 176.300 0.277 0.000 1.157 208 D CA -0.288 53.927 54.000 0.359 0.000 0.889 208 D CB 0.821 41.853 40.800 0.387 0.000 1.199 208 D HN 0.311 nan 8.370 nan 0.000 0.436 209 K N 0.821 121.288 120.400 0.110 0.000 2.209 209 K HA -0.243 4.091 4.320 0.024 0.000 0.204 209 K C 1.211 177.765 176.600 -0.076 0.000 1.048 209 K CA 0.966 57.226 56.287 -0.044 0.000 0.940 209 K CB -0.460 31.913 32.500 -0.212 0.000 0.729 209 K HN 0.538 nan 8.250 nan 0.000 0.451 210 Y N 1.792 122.195 120.300 0.171 0.000 2.163 210 Y HA -0.055 4.509 4.550 0.023 0.000 0.288 210 Y C 2.266 178.325 175.900 0.265 0.000 1.136 210 Y CA 1.019 59.222 58.100 0.172 0.000 1.147 210 Y CB -0.328 38.207 38.460 0.126 0.000 0.987 210 Y HN -0.095 nan 8.280 nan 0.000 0.509 211 L N -0.364 121.152 121.223 0.487 0.000 2.093 211 L HA -0.228 4.126 4.340 0.024 0.000 0.208 211 L C 2.355 179.613 176.870 0.647 0.000 1.085 211 L CA 1.243 56.458 54.840 0.624 0.000 0.755 211 L CB -0.634 41.820 42.059 0.657 0.000 0.904 211 L HN 0.331 nan 8.230 nan 0.000 0.435 212 Q N -0.041 120.017 119.800 0.430 0.000 2.084 212 Q HA -0.193 4.161 4.340 0.024 0.000 0.202 212 Q C 2.461 178.560 176.000 0.165 0.000 0.978 212 Q CA 1.644 57.578 55.803 0.218 0.000 0.844 212 Q CB -0.224 28.554 28.738 0.068 0.000 0.898 212 Q HN 0.563 nan 8.270 nan 0.000 0.426 213 A N 1.179 124.101 122.820 0.171 0.000 1.933 213 A HA -0.233 4.102 4.320 0.024 0.000 0.218 213 A C 1.676 179.381 177.584 0.201 0.000 1.175 213 A CA 1.847 53.966 52.037 0.136 0.000 0.628 213 A CB -0.538 18.524 19.000 0.103 0.000 0.814 213 A HN 0.391 nan 8.150 nan 0.000 0.444 214 D N -1.609 118.991 120.400 0.332 0.000 2.117 214 D HA -0.150 4.504 4.640 0.024 0.000 0.198 214 D C 1.622 178.158 176.300 0.393 0.000 0.982 214 D CA 1.285 55.533 54.000 0.413 0.000 0.828 214 D CB -0.221 40.919 40.800 0.566 0.000 0.967 214 D HN 0.372 nan 8.370 nan 0.000 0.464 215 F N 1.360 121.379 119.950 0.115 0.000 2.102 215 F HA -0.102 4.443 4.527 0.030 0.000 0.298 215 F C 2.160 177.858 175.800 -0.170 0.000 1.105 215 F CA 1.568 59.276 58.000 -0.487 0.000 1.239 215 F CB -0.224 38.279 39.000 -0.830 0.000 0.991 215 F HN -0.172 nan 8.300 nan 0.000 0.474 216 K N 0.302 120.707 120.400 0.008 0.000 2.063 216 K HA -0.195 4.139 4.320 0.024 0.000 0.208 216 K C 2.189 178.744 176.600 -0.074 0.000 1.048 216 K CA 1.350 57.612 56.287 -0.042 0.000 0.928 216 K CB -0.456 32.050 32.500 0.009 0.000 0.713 216 K HN 0.342 nan 8.250 nan 0.000 0.442 217 A N 0.929 123.747 122.820 -0.002 0.000 1.898 217 A HA -0.066 4.268 4.320 0.024 0.000 0.216 217 A C 2.326 179.918 177.584 0.014 0.000 1.181 217 A CA 1.762 53.813 52.037 0.022 0.000 0.620 217 A CB -0.783 18.265 19.000 0.081 0.000 0.819 217 A HN 0.490 nan 8.150 nan 0.000 0.442 218 A N -0.096 122.739 122.820 0.025 0.000 1.902 218 A HA 0.160 4.495 4.320 0.024 0.000 0.217 218 A C 2.508 180.147 177.584 0.092 0.000 1.181 218 A CA 2.119 54.224 52.037 0.113 0.000 0.623 218 A CB -1.020 18.090 19.000 0.183 0.000 0.818 218 A HN 1.042 nan 8.150 nan 0.000 0.443 219 A N -0.175 122.543 122.820 -0.171 0.000 1.902 219 A HA 0.183 4.517 4.320 0.024 0.000 0.217 219 A C 2.501 179.935 177.584 -0.250 0.000 1.181 219 A CA 2.014 53.854 52.037 -0.329 0.000 0.623 219 A CB -1.011 17.727 19.000 -0.436 0.000 0.818 219 A HN 1.065 nan 8.150 nan 0.000 0.443 220 A N -0.033 122.689 122.820 -0.165 0.000 1.908 220 A HA 0.116 4.450 4.320 0.024 0.000 0.218 220 A C 2.471 179.987 177.584 -0.115 0.000 1.181 220 A CA 2.129 54.084 52.037 -0.136 0.000 0.627 220 A CB -0.987 17.963 19.000 -0.084 0.000 0.818 220 A HN 1.104 nan 8.150 nan 0.000 0.445 221 A N -0.277 122.509 122.820 -0.057 0.000 2.019 221 A HA 0.054 4.389 4.320 0.024 0.000 0.219 221 A C 1.946 179.507 177.584 -0.038 0.000 1.164 221 A CA 1.798 53.823 52.037 -0.020 0.000 0.644 221 A CB -0.832 18.193 19.000 0.041 0.000 0.805 221 A HN 1.218 nan 8.150 nan 0.000 0.449 222 V N -4.211 115.657 119.914 -0.075 0.000 3.444 222 V HA 0.561 4.695 4.120 0.024 0.000 0.308 222 V C 1.128 177.073 176.094 -0.247 0.000 1.371 222 V CA 0.536 62.774 62.300 -0.103 0.000 1.141 222 V CB -0.809 30.989 31.823 -0.041 0.000 1.037 222 V HN 1.431 nan 8.190 nan 0.000 0.433 223 G N 0.802 109.421 108.800 -0.302 0.000 2.137 223 G HA2 -0.230 3.744 3.960 0.024 0.000 0.237 223 G HA3 -0.230 3.744 3.960 0.024 0.000 0.237 223 G C 0.031 174.492 174.900 -0.732 0.000 1.002 223 G CA 0.452 45.293 45.100 -0.432 0.000 0.702 223 G HN 0.731 nan 8.290 nan 0.000 0.515 224 H N -0.159 118.537 119.070 -0.623 0.000 2.386 224 H HA 0.209 4.779 4.556 0.024 0.000 0.232 224 H C -1.651 173.337 175.328 -0.568 0.000 1.416 224 H CA -0.705 54.815 56.048 -0.879 0.000 1.285 224 H CB 1.431 30.026 29.762 -1.946 0.000 1.625 224 H HN 0.270 nan 8.280 nan 0.000 0.521 225 P HA -0.143 nan 4.420 nan 0.000 0.225 225 P C 1.305 178.555 177.300 -0.084 0.000 1.148 225 P CA 0.940 63.943 63.100 -0.161 0.000 0.779 225 P CB 0.446 32.062 31.700 -0.140 0.000 0.780 226 E N -1.364 118.785 120.200 -0.086 0.000 2.435 226 E HA -0.098 4.266 4.350 0.024 0.000 0.195 226 E C 0.264 176.969 176.600 0.175 0.000 1.029 226 E CA 0.045 56.457 56.400 0.020 0.000 0.865 226 E CB -0.698 29.011 29.700 0.015 0.000 0.833 226 E HN 0.149 nan 8.360 nan 0.000 0.510 227 W N 2.219 123.518 121.300 -0.001 0.000 2.158 227 W HA 0.274 4.950 4.660 0.027 0.000 0.339 227 W C 0.564 177.172 176.519 0.149 0.000 1.294 227 W CA -0.482 56.889 57.345 0.044 0.000 1.231 227 W CB 0.257 29.712 29.460 -0.008 0.000 1.143 227 W HN -0.002 nan 8.180 nan 0.000 0.571 228 E N 0.811 121.152 120.200 0.234 0.000 2.445 228 E HA 0.365 4.729 4.350 0.024 0.000 0.273 228 E C -0.967 175.390 176.600 -0.405 0.000 0.961 228 E CA -1.180 55.139 56.400 -0.135 0.000 0.807 228 E CB 1.235 30.827 29.700 -0.180 0.000 1.362 228 E HN -0.120 nan 8.360 nan 0.000 0.453 229 F N 2.036 121.503 119.950 -0.803 0.000 2.595 229 F HA 0.103 4.641 4.527 0.019 0.000 0.359 229 F C -1.631 173.663 175.800 -0.844 0.000 1.147 229 F CA -2.120 55.219 58.000 -1.102 0.000 1.341 229 F CB -0.612 37.767 39.000 -1.035 0.000 1.104 229 F HN 0.131 nan 8.300 nan 0.000 0.603 230 P HA 0.052 nan 4.420 nan 0.000 0.268 230 P C -0.429 176.612 177.300 -0.432 0.000 1.205 230 P CA -0.164 62.552 63.100 -0.640 0.000 0.771 230 P CB 0.374 31.481 31.700 -0.988 0.000 0.858 231 N N 1.114 119.665 118.700 -0.250 0.000 2.351 231 N HA 0.065 4.819 4.740 0.024 0.000 0.254 231 N C -0.586 174.859 175.510 -0.108 0.000 1.241 231 N CA -0.527 52.432 53.050 -0.153 0.000 0.883 231 N CB 0.062 38.486 38.487 -0.104 0.000 1.202 231 N HN 0.192 nan 8.380 nan 0.000 0.512 232 D N 0.472 120.805 120.400 -0.112 0.000 2.895 232 D HA 0.008 4.662 4.640 0.024 0.000 0.350 232 D C 0.967 177.266 176.300 -0.000 0.000 1.389 232 D CA -0.549 53.431 54.000 -0.033 0.000 0.812 232 D CB 0.211 41.016 40.800 0.008 0.000 1.164 232 D HN 0.178 nan 8.370 nan 0.000 0.455 233 V N -3.759 116.127 119.914 -0.047 0.000 3.578 233 V HA 0.580 4.714 4.120 0.024 0.000 0.290 233 V C 1.241 177.418 176.094 0.139 0.000 1.376 233 V CA 0.367 62.685 62.300 0.029 0.000 1.083 233 V CB -0.346 31.423 31.823 -0.091 0.000 0.911 233 V HN 0.446 nan 8.190 nan 0.000 0.433 234 G N 1.625 110.457 108.800 0.055 0.000 2.564 234 G HA2 -0.239 3.735 3.960 0.024 0.000 0.273 234 G HA3 -0.239 3.735 3.960 0.024 0.000 0.273 234 G C -0.210 174.685 174.900 -0.009 0.000 1.242 234 G CA 0.685 45.806 45.100 0.035 0.000 0.951 234 G HN 1.315 nan 8.290 nan 0.000 0.564 235 Q N -2.338 117.457 119.800 -0.009 0.000 2.615 235 Q HA 0.681 5.035 4.340 0.024 0.000 0.298 235 Q C 0.702 176.700 176.000 -0.003 0.000 1.023 235 Q CA -0.798 54.993 55.803 -0.019 0.000 0.768 235 Q CB 0.741 29.534 28.738 0.091 0.000 1.500 235 Q HN 0.518 nan 8.270 nan 0.000 0.441 236 Y N 0.786 121.173 120.300 0.144 0.000 2.096 236 Y HA -0.248 4.318 4.550 0.026 0.000 0.278 236 Y C 1.535 177.561 175.900 0.209 0.000 1.192 236 Y CA 2.300 60.534 58.100 0.224 0.000 1.143 236 Y CB -0.228 38.411 38.460 0.298 0.000 0.963 236 Y HN 0.617 nan 8.280 nan 0.000 0.505 237 N N 0.049 118.898 118.700 0.249 0.000 2.268 237 N HA -0.004 4.750 4.740 0.024 0.000 0.204 237 N C -0.493 175.041 175.510 0.040 0.000 1.124 237 N CA 0.216 53.322 53.050 0.093 0.000 0.838 237 N CB -0.210 38.288 38.487 0.019 0.000 0.994 237 N HN 0.298 nan 8.380 nan 0.000 0.489 238 D N 0.651 121.065 120.400 0.024 0.000 2.361 238 D HA 0.038 4.692 4.640 0.024 0.000 0.239 238 D C 1.026 177.257 176.300 -0.115 0.000 1.200 238 D CA 0.497 54.473 54.000 -0.041 0.000 0.915 238 D CB 0.925 41.695 40.800 -0.051 0.000 1.170 238 D HN 0.172 nan 8.370 nan 0.000 0.444 239 T N -2.712 111.737 114.554 -0.175 0.000 2.948 239 T HA 0.414 4.778 4.350 0.024 0.000 0.285 239 T C -2.027 172.379 174.700 -0.491 0.000 1.019 239 T CA -1.696 60.142 62.100 -0.437 0.000 1.013 239 T CB 1.777 70.520 68.868 -0.208 0.000 1.117 239 T HN -0.064 nan 8.240 nan 0.000 0.533 240 P HA -0.059 nan 4.420 nan 0.000 0.215 240 P C 1.365 178.592 177.300 -0.121 0.000 1.153 240 P CA 0.916 63.779 63.100 -0.395 0.000 0.853 240 P CB 0.081 31.523 31.700 -0.430 0.000 0.788 241 E N -0.893 119.238 120.200 -0.114 0.000 2.478 241 E HA -0.067 4.297 4.350 0.024 0.000 0.198 241 E C 1.694 178.288 176.600 -0.010 0.000 1.046 241 E CA 0.481 56.864 56.400 -0.027 0.000 0.870 241 E CB -0.333 29.361 29.700 -0.011 0.000 0.818 241 E HN 0.234 nan 8.360 nan 0.000 0.527 242 R N 0.847 121.329 120.500 -0.029 0.000 2.316 242 R HA 0.000 4.354 4.340 0.024 0.000 0.202 242 R C 1.115 177.432 176.300 0.028 0.000 1.029 242 R CA 0.488 56.586 56.100 -0.004 0.000 1.018 242 R CB -0.448 29.840 30.300 -0.019 0.000 0.888 242 R HN 0.199 nan 8.270 nan 0.000 0.471 243 T N -3.352 111.239 114.554 0.063 0.000 2.907 243 T HA 0.282 4.646 4.350 0.024 0.000 0.292 243 T C 0.755 175.518 174.700 0.105 0.000 1.043 243 T CA -0.881 61.287 62.100 0.113 0.000 1.003 243 T CB 2.569 71.586 68.868 0.248 0.000 1.084 243 T HN -0.209 nan 8.240 nan 0.000 0.483 244 Q N 0.567 120.418 119.800 0.085 0.000 2.245 244 Q HA 0.076 4.430 4.340 0.024 0.000 0.201 244 Q C 1.403 177.445 176.000 0.069 0.000 0.955 244 Q CA 0.853 56.692 55.803 0.060 0.000 0.870 244 Q CB -0.293 28.465 28.738 0.032 0.000 0.945 244 Q HN 0.847 nan 8.270 nan 0.000 0.461 245 F N -0.048 119.847 119.950 -0.091 0.000 2.128 245 F HA -0.144 4.396 4.527 0.022 0.000 0.295 245 F C 1.352 177.068 175.800 -0.141 0.000 1.100 245 F CA 1.248 59.111 58.000 -0.227 0.000 1.260 245 F CB 0.001 38.689 39.000 -0.519 0.000 1.009 245 F HN -0.069 nan 8.300 nan 0.000 0.476 246 F N 0.667 120.723 119.950 0.176 0.000 2.749 246 F HA 0.191 4.723 4.527 0.009 0.000 0.300 246 F C 1.172 176.953 175.800 -0.031 0.000 1.103 246 F CA -0.358 57.642 58.000 -0.001 0.000 1.342 246 F CB -0.618 38.350 39.000 -0.054 0.000 1.098 246 F HN -0.216 nan 8.300 nan 0.000 0.586 247 R N 0.675 121.279 120.500 0.174 0.000 2.784 247 R HA 0.025 4.379 4.340 0.024 0.000 0.266 247 R C -0.229 176.167 176.300 0.160 0.000 1.044 247 R CA -0.620 55.546 56.100 0.110 0.000 1.151 247 R CB 0.125 30.468 30.300 0.070 0.000 1.037 247 R HN -0.080 nan 8.270 nan 0.000 0.478 248 D N 1.022 121.493 120.400 0.118 0.000 2.493 248 D HA -0.065 4.589 4.640 0.024 0.000 0.240 248 D C -0.131 176.223 176.300 0.089 0.000 1.142 248 D CA 0.802 54.883 54.000 0.134 0.000 0.872 248 D CB 0.180 41.029 40.800 0.082 0.000 1.173 248 D HN 0.680 nan 8.370 nan 0.000 0.467 249 N N 1.507 120.245 118.700 0.065 0.000 2.782 249 N HA -0.133 4.621 4.740 0.024 0.000 0.251 249 N C 0.454 175.914 175.510 -0.083 0.000 1.101 249 N CA 1.062 54.086 53.050 -0.043 0.000 0.764 249 N CB -1.434 37.036 38.487 -0.030 0.000 1.122 249 N HN 0.524 nan 8.380 nan 0.000 0.561 250 G N -0.124 108.649 108.800 -0.045 0.000 2.535 250 G HA2 0.327 4.301 3.960 0.024 0.000 0.282 250 G HA3 0.327 4.301 3.960 0.024 0.000 0.282 250 G C 1.098 175.843 174.900 -0.258 0.000 1.350 250 G CA 0.478 45.535 45.100 -0.072 0.000 1.039 250 G HN 0.239 nan 8.290 nan 0.000 0.509 251 T N -2.572 111.830 114.554 -0.253 0.000 3.160 251 T HA -0.104 4.260 4.350 0.024 0.000 0.257 251 T C 1.830 176.183 174.700 -0.578 0.000 1.147 251 T CA 1.391 63.306 62.100 -0.309 0.000 1.064 251 T CB -0.470 68.319 68.868 -0.131 0.000 0.949 251 T HN 0.643 nan 8.240 nan 0.000 0.526 252 Y N 1.275 120.935 120.300 -1.068 0.000 2.384 252 Y HA 0.166 4.729 4.550 0.021 0.000 0.289 252 Y C 1.677 177.329 175.900 -0.414 0.000 1.152 252 Y CA 0.385 57.786 58.100 -1.165 0.000 1.258 252 Y CB -0.796 37.014 38.460 -1.084 0.000 0.979 252 Y HN 0.221 nan 8.280 nan 0.000 0.549 253 L N 0.828 121.534 121.223 -0.863 0.000 2.418 253 L HA 0.024 4.378 4.340 0.024 0.000 0.218 253 L C 1.525 178.223 176.870 -0.285 0.000 1.125 253 L CA 0.326 54.805 54.840 -0.602 0.000 0.835 253 L CB -0.518 41.156 42.059 -0.641 0.000 0.953 253 L HN 0.337 nan 8.230 nan 0.000 0.454 254 S N -1.057 114.490 115.700 -0.255 0.000 2.608 254 S HA -0.038 4.447 4.470 0.024 0.000 0.261 254 S C 1.120 175.650 174.600 -0.117 0.000 1.314 254 S CA -0.423 57.680 58.200 -0.162 0.000 0.992 254 S CB 1.216 64.319 63.200 -0.162 0.000 0.935 254 S HN 0.268 nan 8.310 nan 0.000 0.564 255 E N 1.131 121.276 120.200 -0.090 0.000 2.070 255 E HA -0.234 4.131 4.350 0.024 0.000 0.197 255 E C 1.809 178.267 176.600 -0.237 0.000 1.004 255 E CA 1.515 57.876 56.400 -0.066 0.000 0.805 255 E CB -0.194 29.517 29.700 0.019 0.000 0.744 255 E HN 0.733 nan 8.360 nan 0.000 0.451 256 K N -0.543 119.575 120.400 -0.469 0.000 2.097 256 K HA -0.080 4.254 4.320 0.024 0.000 0.205 256 K C 2.140 178.556 176.600 -0.307 0.000 1.050 256 K CA 0.972 56.747 56.287 -0.855 0.000 0.938 256 K CB -0.231 31.756 32.500 -0.856 0.000 0.718 256 K HN 0.229 nan 8.250 nan 0.000 0.442 257 G N 1.355 110.074 108.800 -0.135 0.000 2.421 257 G HA2 -0.254 3.720 3.960 0.024 0.000 0.216 257 G HA3 -0.254 3.720 3.960 0.024 0.000 0.216 257 G C 1.437 176.397 174.900 0.100 0.000 1.171 257 G CA 0.518 45.656 45.100 0.063 0.000 0.775 257 G HN 0.202 nan 8.290 nan 0.000 0.543 258 R N -0.841 119.698 120.500 0.064 0.000 2.081 258 R HA -0.027 4.327 4.340 0.024 0.000 0.235 258 R C 2.310 178.715 176.300 0.174 0.000 1.131 258 R CA 1.263 57.460 56.100 0.162 0.000 0.960 258 R CB -0.551 29.857 30.300 0.180 0.000 0.856 258 R HN 0.421 nan 8.270 nan 0.000 0.436 259 F N 0.866 120.831 119.950 0.024 0.000 2.102 259 F HA -0.241 4.299 4.527 0.021 0.000 0.298 259 F C 2.057 177.977 175.800 0.199 0.000 1.105 259 F CA 1.418 59.480 58.000 0.104 0.000 1.239 259 F CB -0.421 38.590 39.000 0.017 0.000 0.991 259 F HN -0.070 nan 8.300 nan 0.000 0.474 260 F N 0.778 120.813 119.950 0.142 0.000 2.102 260 F HA -0.192 4.354 4.527 0.030 0.000 0.298 260 F C 1.892 177.676 175.800 -0.027 0.000 1.105 260 F CA 1.857 59.928 58.000 0.117 0.000 1.239 260 F CB -0.736 38.210 39.000 -0.089 0.000 0.991 260 F HN -0.024 nan 8.300 nan 0.000 0.474 261 L N -0.047 120.956 121.223 -0.367 0.000 2.046 261 L HA -0.174 4.180 4.340 0.024 0.000 0.208 261 L C 2.824 179.381 176.870 -0.523 0.000 1.077 261 L CA 1.129 55.551 54.840 -0.697 0.000 0.747 261 L CB -1.226 40.197 42.059 -1.061 0.000 0.896 261 L HN 0.270 nan 8.230 nan 0.000 0.432 262 A N -0.448 122.246 122.820 -0.209 0.000 1.877 262 A HA -0.281 4.053 4.320 0.024 0.000 0.216 262 A C 2.009 179.561 177.584 -0.053 0.000 1.186 262 A CA 1.647 53.718 52.037 0.057 0.000 0.620 262 A CB -1.100 17.974 19.000 0.123 0.000 0.822 262 A HN 0.633 nan 8.150 nan 0.000 0.443 263 W N -0.658 120.436 121.300 -0.344 0.000 2.335 263 W HA -0.260 4.412 4.660 0.021 0.000 0.311 263 W C 2.037 178.468 176.519 -0.146 0.000 1.213 263 W CA 2.110 59.295 57.345 -0.267 0.000 1.274 263 W CB -0.601 28.696 29.460 -0.271 0.000 1.148 263 W HN 0.444 nan 8.180 nan 0.000 0.498 264 Y N 1.731 121.733 120.300 -0.497 0.000 2.163 264 Y HA -0.233 4.334 4.550 0.029 0.000 0.288 264 Y C 2.922 178.610 175.900 -0.353 0.000 1.136 264 Y CA 2.991 60.665 58.100 -0.710 0.000 1.147 264 Y CB -0.884 37.035 38.460 -0.901 0.000 0.987 264 Y HN 0.058 nan 8.280 nan 0.000 0.509 265 S N -0.321 115.301 115.700 -0.130 0.000 2.387 265 S HA -0.146 4.338 4.470 0.024 0.000 0.226 265 S C 1.756 176.303 174.600 -0.088 0.000 1.026 265 S CA 1.097 59.267 58.200 -0.050 0.000 0.972 265 S CB -0.591 62.675 63.200 0.111 0.000 0.814 265 S HN 0.464 nan 8.310 nan 0.000 0.477 266 N N 2.728 121.360 118.700 -0.114 0.000 2.166 266 N HA -0.031 4.723 4.740 0.024 0.000 0.186 266 N C 1.468 176.883 175.510 -0.159 0.000 1.019 266 N CA 1.314 54.303 53.050 -0.102 0.000 0.856 266 N CB -0.921 37.517 38.487 -0.083 0.000 0.993 266 N HN 0.648 nan 8.380 nan 0.000 0.426 267 N N 0.375 118.887 118.700 -0.314 0.000 2.036 267 N HA -0.177 4.577 4.740 0.024 0.000 0.195 267 N C 1.582 176.980 175.510 -0.187 0.000 1.037 267 N CA 0.820 53.682 53.050 -0.313 0.000 0.855 267 N CB -0.187 38.020 38.487 -0.467 0.000 1.033 267 N HN 0.044 nan 8.380 nan 0.000 0.423 268 L N 1.390 122.475 121.223 -0.230 0.000 2.042 268 L HA -0.087 4.267 4.340 0.024 0.000 0.210 268 L C 1.899 178.761 176.870 -0.015 0.000 1.076 268 L CA 1.366 56.099 54.840 -0.178 0.000 0.749 268 L CB -0.424 41.493 42.059 -0.237 0.000 0.893 268 L HN 0.241 nan 8.230 nan 0.000 0.432 269 I N -0.880 119.679 120.570 -0.018 0.000 2.226 269 I HA -0.348 3.836 4.170 0.024 0.000 0.245 269 I C 2.397 178.533 176.117 0.030 0.000 1.100 269 I CA 1.367 62.677 61.300 0.016 0.000 1.374 269 I CB -0.363 37.644 38.000 0.011 0.000 1.057 269 I HN 0.246 nan 8.210 nan 0.000 0.413 270 K N -0.433 119.981 120.400 0.022 0.000 2.057 270 K HA -0.248 4.087 4.320 0.024 0.000 0.207 270 K C 2.160 178.807 176.600 0.077 0.000 1.049 270 K CA 1.589 57.902 56.287 0.043 0.000 0.931 270 K CB -0.405 32.112 32.500 0.029 0.000 0.714 270 K HN 0.342 nan 8.250 nan 0.000 0.440 271 H N 0.479 119.531 119.070 -0.031 0.000 2.319 271 H HA -0.093 4.478 4.556 0.025 0.000 0.299 271 H C 2.019 177.339 175.328 -0.012 0.000 1.092 271 H CA 2.146 58.184 56.048 -0.016 0.000 1.302 271 H CB -0.551 29.190 29.762 -0.034 0.000 1.373 271 H HN 0.231 nan 8.280 nan 0.000 0.497 272 G N -0.514 108.259 108.800 -0.045 0.000 2.418 272 G HA2 -0.320 3.654 3.960 0.024 0.000 0.217 272 G HA3 -0.320 3.654 3.960 0.024 0.000 0.217 272 G C 1.577 176.413 174.900 -0.107 0.000 1.158 272 G CA 0.994 46.020 45.100 -0.124 0.000 0.771 272 G HN 0.540 nan 8.290 nan 0.000 0.545 273 D N 0.817 121.210 120.400 -0.011 0.000 2.097 273 D HA -0.144 4.511 4.640 0.024 0.000 0.195 273 D C 2.736 179.044 176.300 0.013 0.000 0.989 273 D CA 1.397 55.438 54.000 0.069 0.000 0.827 273 D CB -0.186 40.690 40.800 0.127 0.000 0.966 273 D HN 0.471 nan 8.370 nan 0.000 0.456 274 R N 0.294 120.792 120.500 -0.004 0.000 2.090 274 R HA -0.019 4.335 4.340 0.024 0.000 0.228 274 R C 2.378 178.646 176.300 -0.053 0.000 1.110 274 R CA 1.111 57.209 56.100 -0.003 0.000 0.973 274 R CB -0.730 29.580 30.300 0.018 0.000 0.869 274 R HN 0.271 nan 8.270 nan 0.000 0.440 275 I N 1.437 121.935 120.570 -0.119 0.000 2.353 275 I HA -0.178 4.006 4.170 0.024 0.000 0.248 275 I C 2.349 178.381 176.117 -0.142 0.000 1.119 275 I CA 0.900 62.124 61.300 -0.126 0.000 1.417 275 I CB -0.165 37.711 38.000 -0.206 0.000 1.078 275 I HN 0.074 nan 8.210 nan 0.000 0.421 276 L N 0.390 121.466 121.223 -0.246 0.000 2.083 276 L HA -0.254 4.100 4.340 0.024 0.000 0.209 276 L C 2.146 178.794 176.870 -0.371 0.000 1.083 276 L CA 1.437 56.040 54.840 -0.395 0.000 0.752 276 L CB -0.564 41.060 42.059 -0.726 0.000 0.899 276 L HN 0.268 nan 8.230 nan 0.000 0.433 277 D N -0.289 119.973 120.400 -0.231 0.000 2.117 277 D HA -0.206 4.448 4.640 0.024 0.000 0.197 277 D C 2.130 178.449 176.300 0.032 0.000 0.987 277 D CA 1.078 55.103 54.000 0.042 0.000 0.829 277 D CB 0.200 41.084 40.800 0.141 0.000 0.961 277 D HN 0.161 nan 8.370 nan 0.000 0.460 278 E N 0.104 120.306 120.200 0.003 0.000 2.072 278 E HA -0.124 4.241 4.350 0.024 0.000 0.191 278 E C 2.131 178.754 176.600 0.039 0.000 0.985 278 E CA 1.002 57.414 56.400 0.019 0.000 0.801 278 E CB -0.542 29.164 29.700 0.011 0.000 0.750 278 E HN 0.376 nan 8.360 nan 0.000 0.452 279 A N 2.113 124.963 122.820 0.050 0.000 1.902 279 A HA -0.218 4.116 4.320 0.024 0.000 0.217 279 A C 2.083 179.792 177.584 0.209 0.000 1.181 279 A CA 1.671 53.801 52.037 0.156 0.000 0.623 279 A CB -0.699 18.383 19.000 0.136 0.000 0.818 279 A HN 0.264 nan 8.150 nan 0.000 0.443 280 N N -0.007 118.769 118.700 0.127 0.000 2.120 280 N HA -0.178 4.576 4.740 0.024 0.000 0.188 280 N C 1.673 177.266 175.510 0.138 0.000 1.024 280 N CA 1.676 54.822 53.050 0.159 0.000 0.852 280 N CB -0.225 38.364 38.487 0.169 0.000 1.003 280 N HN 0.528 nan 8.380 nan 0.000 0.424 281 K N 0.312 120.766 120.400 0.089 0.000 2.097 281 K HA -0.063 4.271 4.320 0.024 0.000 0.206 281 K C 2.111 178.718 176.600 0.012 0.000 1.049 281 K CA 0.937 57.257 56.287 0.054 0.000 0.933 281 K CB 0.003 32.526 32.500 0.037 0.000 0.717 281 K HN 0.038 nan 8.250 nan 0.000 0.442 282 V N 0.513 120.395 119.914 -0.054 0.000 2.295 282 V HA -0.211 3.923 4.120 0.024 0.000 0.246 282 V C 1.631 177.529 176.094 -0.327 0.000 1.049 282 V CA 1.722 63.861 62.300 -0.268 0.000 1.024 282 V CB -0.388 31.137 31.823 -0.496 0.000 0.648 282 V HN 0.180 nan 8.190 nan 0.000 0.447 283 F N -0.708 119.303 119.950 0.101 0.000 2.732 283 F HA 0.348 4.889 4.527 0.023 0.000 0.303 283 F C 0.679 176.626 175.800 0.246 0.000 1.110 283 F CA -0.762 57.334 58.000 0.160 0.000 1.355 283 F CB -0.290 38.761 39.000 0.084 0.000 1.081 283 F HN 0.030 nan 8.300 nan 0.000 0.565 284 L N 1.060 122.439 121.223 0.260 0.000 2.640 284 L HA 0.221 4.575 4.340 0.024 0.000 0.280 284 L C 1.288 178.245 176.870 0.145 0.000 1.229 284 L CA 1.079 56.023 54.840 0.173 0.000 0.919 284 L CB -0.070 42.049 42.059 0.101 0.000 1.168 284 L HN 0.503 nan 8.230 nan 0.000 0.496 285 G N 2.202 111.048 108.800 0.075 0.000 2.205 285 G HA2 -0.332 3.642 3.960 0.024 0.000 0.261 285 G HA3 -0.332 3.642 3.960 0.024 0.000 0.261 285 G C 0.097 174.908 174.900 -0.149 0.000 0.980 285 G CA 0.318 45.384 45.100 -0.057 0.000 0.632 285 G HN 0.617 nan 8.290 nan 0.000 0.533 286 Y N 0.531 120.891 120.300 0.100 0.000 2.307 286 Y HA 0.533 5.097 4.550 0.024 0.000 0.324 286 Y C 1.276 177.224 175.900 0.081 0.000 1.238 286 Y CA -0.294 57.870 58.100 0.105 0.000 1.280 286 Y CB 0.902 39.469 38.460 0.179 0.000 1.248 286 Y HN -0.044 nan 8.280 nan 0.000 0.508 287 K N 2.788 123.316 120.400 0.213 0.000 2.502 287 K HA 0.303 4.637 4.320 0.024 0.000 0.244 287 K C -1.167 175.506 176.600 0.121 0.000 1.249 287 K CA -0.248 56.118 56.287 0.132 0.000 1.193 287 K CB -0.375 32.187 32.500 0.103 0.000 1.674 287 K HN 0.420 nan 8.250 nan 0.000 0.302 288 V N -1.622 118.355 119.914 0.105 0.000 2.876 288 V HA 0.405 4.539 4.120 0.024 0.000 0.312 288 V C -0.748 175.348 176.094 0.004 0.000 1.085 288 V CA -1.276 61.043 62.300 0.031 0.000 0.945 288 V CB 1.951 33.740 31.823 -0.057 0.000 1.017 288 V HN 0.255 nan 8.190 nan 0.000 0.428 289 Q N 2.077 121.863 119.800 -0.024 0.000 2.299 289 Q HA 0.657 5.011 4.340 0.024 0.000 0.246 289 Q C -1.121 174.813 176.000 -0.111 0.000 0.935 289 Q CA -0.254 55.514 55.803 -0.059 0.000 0.887 289 Q CB 1.585 30.297 28.738 -0.044 0.000 1.223 289 Q HN 0.939 nan 8.270 nan 0.000 0.439 290 L N 2.990 124.155 121.223 -0.097 0.000 2.333 290 L HA 0.889 5.243 4.340 0.024 0.000 0.280 290 L C -1.483 175.330 176.870 -0.096 0.000 1.004 290 L CA -0.133 54.640 54.840 -0.112 0.000 0.820 290 L CB 1.371 43.396 42.059 -0.057 0.000 1.247 290 L HN 0.732 nan 8.230 nan 0.000 0.416 291 A N 5.490 128.242 122.820 -0.113 0.000 2.469 291 A HA 0.875 5.209 4.320 0.024 0.000 0.299 291 A C -0.903 176.628 177.584 -0.089 0.000 1.098 291 A CA -0.588 51.395 52.037 -0.089 0.000 0.737 291 A CB 1.346 20.292 19.000 -0.090 0.000 1.312 291 A HN 0.883 nan 8.150 nan 0.000 0.414 292 I N -1.885 118.647 120.570 -0.064 0.000 2.910 292 I HA 0.743 4.927 4.170 0.024 0.000 0.310 292 I C -0.476 175.620 176.117 -0.035 0.000 1.043 292 I CA -0.928 60.338 61.300 -0.057 0.000 1.053 292 I CB 2.120 40.094 38.000 -0.044 0.000 1.242 292 I HN 0.548 nan 8.210 nan 0.000 0.452 293 K N 4.371 124.753 120.400 -0.029 0.000 2.339 293 K HA 0.577 4.911 4.320 0.024 0.000 0.264 293 K C -1.370 175.263 176.600 0.054 0.000 0.986 293 K CA -0.578 55.709 56.287 -0.002 0.000 0.866 293 K CB 1.212 33.687 32.500 -0.041 0.000 1.103 293 K HN 0.669 nan 8.250 nan 0.000 0.441 294 I N 3.754 124.395 120.570 0.119 0.000 2.331 294 I HA 0.069 4.253 4.170 0.024 0.000 0.292 294 I C 0.607 176.880 176.117 0.261 0.000 0.998 294 I CA -0.517 60.896 61.300 0.187 0.000 1.267 294 I CB 1.636 39.684 38.000 0.079 0.000 1.386 294 I HN 0.664 nan 8.210 nan 0.000 0.476 295 S N 4.346 120.251 115.700 0.342 0.000 2.585 295 S HA 0.326 4.810 4.470 0.024 0.000 0.273 295 S C 0.346 175.112 174.600 0.277 0.000 1.339 295 S CA -0.612 57.757 58.200 0.281 0.000 1.028 295 S CB 1.356 64.764 63.200 0.347 0.000 0.906 295 S HN 0.810 nan 8.310 nan 0.000 0.528 296 G N 2.357 111.181 108.800 0.040 0.000 2.696 296 G HA2 0.510 4.484 3.960 0.024 0.000 0.329 296 G HA3 0.510 4.484 3.960 0.024 0.000 0.329 296 G C -0.207 174.721 174.900 0.046 0.000 0.973 296 G CA -0.693 44.380 45.100 -0.045 0.000 1.257 296 G HN 0.720 nan 8.290 nan 0.000 0.456 297 I N 4.051 124.602 120.570 -0.032 0.000 2.317 297 I HA 0.141 4.325 4.170 0.024 0.000 0.286 297 I C 0.969 176.851 176.117 -0.391 0.000 1.119 297 I CA -0.618 60.314 61.300 -0.614 0.000 1.228 297 I CB -0.077 37.630 38.000 -0.487 0.000 1.476 297 I HN 0.745 nan 8.210 nan 0.000 0.514 298 H N 2.731 121.730 119.070 -0.118 0.000 2.544 298 H HA 0.037 4.609 4.556 0.025 0.000 0.269 298 H C 0.327 175.752 175.328 0.163 0.000 0.970 298 H CA -0.593 55.503 56.048 0.080 0.000 1.219 298 H CB -0.417 29.419 29.762 0.123 0.000 1.421 298 H HN 0.524 nan 8.280 nan 0.000 0.555 299 W N -0.264 120.906 121.300 -0.216 0.000 2.238 299 W HA 0.297 4.967 4.660 0.018 0.000 0.321 299 W C -0.490 175.913 176.519 -0.194 0.000 1.293 299 W CA -1.348 55.814 57.345 -0.306 0.000 1.204 299 W CB 0.261 29.416 29.460 -0.508 0.000 1.167 299 W HN 0.319 nan 8.180 nan 0.000 0.553 300 W N 0.479 121.844 121.300 0.108 0.000 2.589 300 W HA -0.382 4.298 4.660 0.034 0.000 0.272 300 W C 1.384 177.837 176.519 -0.111 0.000 1.060 300 W CA 0.722 58.052 57.345 -0.025 0.000 0.533 300 W CB -2.383 27.024 29.460 -0.088 0.000 2.084 300 W HN 0.710 nan 8.180 nan 0.000 1.371 301 Y N 1.155 121.416 120.300 -0.065 0.000 2.333 301 Y HA -0.165 4.399 4.550 0.023 0.000 0.290 301 Y C 2.141 177.841 175.900 -0.333 0.000 1.144 301 Y CA 2.357 60.334 58.100 -0.204 0.000 1.228 301 Y CB -0.101 38.377 38.460 0.030 0.000 0.985 301 Y HN -0.005 nan 8.280 nan 0.000 0.542 302 K N 0.071 120.497 120.400 0.044 0.000 2.486 302 K HA 0.049 4.383 4.320 0.024 0.000 0.194 302 K C 0.254 176.853 176.600 -0.003 0.000 1.033 302 K CA 0.556 56.870 56.287 0.046 0.000 1.004 302 K CB 0.132 32.684 32.500 0.087 0.000 0.798 302 K HN 0.196 nan 8.250 nan 0.000 0.495 303 V N -2.598 117.298 119.914 -0.030 0.000 2.975 303 V HA 0.297 4.432 4.120 0.024 0.000 0.318 303 V C -2.202 173.874 176.094 -0.030 0.000 1.077 303 V CA -2.081 60.240 62.300 0.035 0.000 1.000 303 V CB 1.736 33.656 31.823 0.161 0.000 1.066 303 V HN -0.180 nan 8.190 nan 0.000 0.452 304 P HA -0.104 nan 4.420 nan 0.000 0.216 304 P C 1.849 179.222 177.300 0.121 0.000 1.150 304 P CA 2.184 65.370 63.100 0.142 0.000 0.837 304 P CB 0.064 31.875 31.700 0.186 0.000 0.786 305 S N -2.360 113.277 115.700 -0.104 0.000 2.481 305 S HA -0.159 4.326 4.470 0.024 0.000 0.231 305 S C 0.741 175.326 174.600 -0.025 0.000 0.996 305 S CA 0.261 58.198 58.200 -0.439 0.000 0.942 305 S CB -1.378 61.561 63.200 -0.435 0.000 0.768 305 S HN 0.288 nan 8.310 nan 0.000 0.520 306 H N 0.402 119.437 119.070 -0.058 0.000 2.626 306 H HA -0.195 4.375 4.556 0.023 0.000 0.317 306 H C 1.469 176.803 175.328 0.011 0.000 1.140 306 H CA 0.396 56.451 56.048 0.012 0.000 1.134 306 H CB -1.555 28.196 29.762 -0.018 0.000 1.486 306 H HN 0.656 nan 8.280 nan 0.000 0.417 307 A N 0.696 123.508 122.820 -0.012 0.000 1.908 307 A HA -0.042 4.292 4.320 0.024 0.000 0.218 307 A C 2.485 179.923 177.584 -0.244 0.000 1.181 307 A CA 1.849 53.728 52.037 -0.262 0.000 0.627 307 A CB -0.480 18.008 19.000 -0.854 0.000 0.818 307 A HN 0.628 nan 8.150 nan 0.000 0.445 308 A N -0.451 122.301 122.820 -0.113 0.000 1.969 308 A HA -0.103 4.232 4.320 0.024 0.000 0.218 308 A C 1.880 179.364 177.584 -0.166 0.000 1.169 308 A CA 1.524 53.464 52.037 -0.161 0.000 0.635 308 A CB -0.453 18.366 19.000 -0.302 0.000 0.810 308 A HN 0.633 nan 8.150 nan 0.000 0.445 309 E N 0.049 120.228 120.200 -0.036 0.000 2.051 309 E HA -0.162 4.202 4.350 0.024 0.000 0.192 309 E C 1.924 178.600 176.600 0.127 0.000 0.991 309 E CA 1.236 57.709 56.400 0.121 0.000 0.799 309 E CB -0.311 29.564 29.700 0.293 0.000 0.748 309 E HN 0.626 nan 8.360 nan 0.000 0.449 310 L N 0.735 122.056 121.223 0.165 0.000 2.012 310 L HA -0.204 4.150 4.340 0.024 0.000 0.210 310 L C 2.906 179.923 176.870 0.245 0.000 1.073 310 L CA 1.792 56.794 54.840 0.271 0.000 0.748 310 L CB -1.196 41.122 42.059 0.431 0.000 0.891 310 L HN 0.355 nan 8.230 nan 0.000 0.431 311 T N -2.655 111.867 114.554 -0.053 0.000 2.915 311 T HA -0.047 4.317 4.350 0.024 0.000 0.269 311 T C 1.876 176.620 174.700 0.072 0.000 1.071 311 T CA 0.811 62.744 62.100 -0.278 0.000 1.132 311 T CB -0.274 68.254 68.868 -0.567 0.000 0.878 311 T HN 0.311 nan 8.240 nan 0.000 0.479 312 A N 1.238 124.066 122.820 0.013 0.000 2.067 312 A HA 0.474 4.808 4.320 0.024 0.000 0.219 312 A C 2.159 179.655 177.584 -0.147 0.000 1.158 312 A CA 1.148 53.147 52.037 -0.063 0.000 0.661 312 A CB -1.061 17.821 19.000 -0.197 0.000 0.801 312 A HN 1.465 nan 8.150 nan 0.000 0.452 313 G N -3.406 105.388 108.800 -0.009 0.000 2.175 313 G HA2 -0.150 3.824 3.960 0.024 0.000 0.182 313 G HA3 -0.150 3.824 3.960 0.024 0.000 0.182 313 G C -0.343 174.523 174.900 -0.056 0.000 1.003 313 G CA -0.040 45.046 45.100 -0.023 0.000 0.666 313 G HN 0.342 nan 8.290 nan 0.000 0.506 314 Y N 0.557 120.930 120.300 0.120 0.000 2.434 314 Y HA 0.532 5.097 4.550 0.026 0.000 0.341 314 Y C 0.113 176.029 175.900 0.027 0.000 0.965 314 Y CA -2.514 55.568 58.100 -0.030 0.000 1.205 314 Y CB 0.558 38.956 38.460 -0.103 0.000 1.121 314 Y HN 0.197 nan 8.280 nan 0.000 0.507 315 Y N 4.535 124.842 120.300 0.011 0.000 2.636 315 Y HA 0.273 4.838 4.550 0.026 0.000 0.334 315 Y C -0.579 175.253 175.900 -0.115 0.000 1.286 315 Y CA -1.327 56.772 58.100 -0.001 0.000 1.688 315 Y CB -0.403 38.069 38.460 0.020 0.000 1.662 315 Y HN 0.564 nan 8.280 nan 0.000 0.465 316 N N 4.831 123.528 118.700 -0.005 0.000 2.443 316 N HA 0.555 5.309 4.740 0.024 0.000 0.269 316 N C -1.626 173.601 175.510 -0.472 0.000 0.985 316 N CA -0.266 52.603 53.050 -0.300 0.000 0.921 316 N CB 0.848 39.137 38.487 -0.330 0.000 1.195 316 N HN 0.523 nan 8.380 nan 0.000 0.492 317 L N 1.281 122.241 121.223 -0.439 0.000 2.322 317 L HA 0.362 4.716 4.340 0.024 0.000 0.252 317 L C 1.467 178.201 176.870 -0.226 0.000 1.055 317 L CA -0.993 53.648 54.840 -0.332 0.000 0.849 317 L CB 1.403 43.451 42.059 -0.019 0.000 1.446 317 L HN 0.584 nan 8.230 nan 0.000 0.416 318 H N 0.585 119.598 119.070 -0.095 0.000 2.390 318 H HA -0.135 4.435 4.556 0.023 0.000 0.298 318 H C 0.037 175.332 175.328 -0.055 0.000 1.106 318 H CA 2.123 58.152 56.048 -0.033 0.000 1.297 318 H CB 0.515 30.301 29.762 0.039 0.000 1.375 318 H HN 0.511 nan 8.280 nan 0.000 0.509 319 D N -0.329 120.112 120.400 0.068 0.000 2.501 319 D HA 0.144 4.798 4.640 0.024 0.000 0.226 319 D C 0.060 176.310 176.300 -0.082 0.000 1.198 319 D CA -0.015 53.992 54.000 0.012 0.000 0.830 319 D CB 0.614 41.459 40.800 0.074 0.000 1.014 319 D HN 0.212 nan 8.370 nan 0.000 0.496 320 R N 1.275 121.684 120.500 -0.152 0.000 2.531 320 R HA 0.106 4.460 4.340 0.024 0.000 0.293 320 R C -1.538 174.616 176.300 -0.244 0.000 1.124 320 R CA -0.498 55.468 56.100 -0.223 0.000 0.945 320 R CB 1.230 31.321 30.300 -0.349 0.000 1.195 320 R HN -0.252 nan 8.270 nan 0.000 0.433 321 D N 3.294 123.577 120.400 -0.194 0.000 2.422 321 D HA 0.126 4.780 4.640 0.024 0.000 0.227 321 D C 0.843 177.014 176.300 -0.215 0.000 1.190 321 D CA 0.199 54.098 54.000 -0.169 0.000 0.905 321 D CB 1.228 41.963 40.800 -0.107 0.000 1.034 321 D HN 0.837 nan 8.370 nan 0.000 0.507 322 G N 2.323 110.924 108.800 -0.332 0.000 2.848 322 G HA2 -0.183 3.792 3.960 0.024 0.000 0.208 322 G HA3 -0.183 3.792 3.960 0.024 0.000 0.208 322 G C 0.664 175.212 174.900 -0.587 0.000 1.152 322 G CA 0.372 45.221 45.100 -0.418 0.000 0.789 322 G HN 0.453 nan 8.290 nan 0.000 0.531 323 Y N -0.941 119.276 120.300 -0.139 0.000 2.522 323 Y HA 0.303 4.867 4.550 0.023 0.000 0.277 323 Y C 2.583 178.389 175.900 -0.155 0.000 1.104 323 Y CA -0.173 57.807 58.100 -0.200 0.000 1.260 323 Y CB 0.039 38.318 38.460 -0.301 0.000 1.151 323 Y HN 0.053 nan 8.280 nan 0.000 0.539 324 R N 0.639 121.129 120.500 -0.017 0.000 2.148 324 R HA -0.124 4.230 4.340 0.024 0.000 0.227 324 R C 2.026 178.308 176.300 -0.030 0.000 1.103 324 R CA 1.772 57.856 56.100 -0.027 0.000 0.983 324 R CB -0.238 30.043 30.300 -0.033 0.000 0.874 324 R HN 0.497 nan 8.270 nan 0.000 0.451 325 T N -0.814 113.710 114.554 -0.050 0.000 2.708 325 T HA -0.140 4.224 4.350 0.024 0.000 0.266 325 T C 1.979 176.670 174.700 -0.015 0.000 1.037 325 T CA 1.420 63.499 62.100 -0.035 0.000 1.146 325 T CB -0.437 68.403 68.868 -0.047 0.000 0.865 325 T HN 0.183 nan 8.240 nan 0.000 0.435 326 I N 2.222 122.781 120.570 -0.018 0.000 2.163 326 I HA -0.163 4.021 4.170 0.024 0.000 0.243 326 I C 3.263 179.383 176.117 0.005 0.000 1.085 326 I CA 1.358 62.660 61.300 0.003 0.000 1.347 326 I CB -0.717 37.286 38.000 0.005 0.000 1.044 326 I HN 0.366 nan 8.210 nan 0.000 0.408 327 A N 0.689 123.504 122.820 -0.008 0.000 1.908 327 A HA -0.273 4.061 4.320 0.024 0.000 0.218 327 A C 2.411 180.001 177.584 0.010 0.000 1.181 327 A CA 2.036 54.069 52.037 -0.006 0.000 0.627 327 A CB -0.687 18.301 19.000 -0.019 0.000 0.818 327 A HN 0.373 nan 8.150 nan 0.000 0.445 328 R N -1.080 119.425 120.500 0.008 0.000 2.096 328 R HA -0.121 4.233 4.340 0.024 0.000 0.235 328 R C 2.236 178.543 176.300 0.012 0.000 1.127 328 R CA 1.686 57.792 56.100 0.010 0.000 0.968 328 R CB -0.300 30.003 30.300 0.004 0.000 0.861 328 R HN 0.521 nan 8.270 nan 0.000 0.440 329 M N 0.653 120.267 119.600 0.024 0.000 2.159 329 M HA -0.155 4.339 4.480 0.024 0.000 0.263 329 M C 1.673 178.027 176.300 0.090 0.000 1.063 329 M CA 1.714 57.042 55.300 0.047 0.000 1.110 329 M CB -0.315 32.319 32.600 0.056 0.000 1.374 329 M HN 0.310 nan 8.290 nan 0.000 0.411 330 L N -0.116 121.158 121.223 0.085 0.000 2.201 330 L HA -0.188 4.166 4.340 0.024 0.000 0.212 330 L C 2.506 179.428 176.870 0.086 0.000 1.105 330 L CA 0.912 55.827 54.840 0.126 0.000 0.775 330 L CB -0.747 41.348 42.059 0.060 0.000 0.913 330 L HN 0.356 nan 8.230 nan 0.000 0.440 331 K N 1.300 121.715 120.400 0.025 0.000 2.032 331 K HA -0.235 4.099 4.320 0.024 0.000 0.209 331 K C 2.342 178.916 176.600 -0.043 0.000 1.048 331 K CA 1.846 58.133 56.287 0.000 0.000 0.927 331 K CB -0.051 32.449 32.500 -0.001 0.000 0.712 331 K HN 0.348 nan 8.250 nan 0.000 0.441 332 R N -0.700 119.720 120.500 -0.133 0.000 2.152 332 R HA -0.128 4.226 4.340 0.024 0.000 0.232 332 R C 1.464 177.622 176.300 -0.237 0.000 1.117 332 R CA 1.535 57.505 56.100 -0.216 0.000 0.981 332 R CB -0.573 29.539 30.300 -0.313 0.000 0.870 332 R HN 0.388 nan 8.270 nan 0.000 0.451 333 H N 0.585 119.659 119.070 0.006 0.000 2.548 333 H HA 0.117 4.687 4.556 0.023 0.000 0.268 333 H C 0.611 175.940 175.328 0.001 0.000 0.975 333 H CA 0.809 56.862 56.048 0.008 0.000 1.195 333 H CB 0.031 29.796 29.762 0.005 0.000 1.397 333 H HN 0.252 nan 8.280 nan 0.000 0.572 334 R N 0.195 120.738 120.500 0.072 0.000 3.770 334 R HA -0.155 4.199 4.340 0.024 0.000 0.305 334 R C -0.598 175.717 176.300 0.024 0.000 1.184 334 R CA 0.399 56.518 56.100 0.032 0.000 0.823 334 R CB -1.501 28.811 30.300 0.020 0.000 1.285 334 R HN 0.322 nan 8.270 nan 0.000 0.499 335 A N 0.768 123.621 122.820 0.056 0.000 2.302 335 A HA 0.560 4.894 4.320 0.024 0.000 0.285 335 A C 0.462 178.033 177.584 -0.020 0.000 1.105 335 A CA 0.213 52.258 52.037 0.014 0.000 0.816 335 A CB 0.933 19.952 19.000 0.031 0.000 1.067 335 A HN 0.604 nan 8.150 nan 0.000 0.489 336 S N 0.975 116.645 115.700 -0.051 0.000 2.690 336 S HA 0.737 5.221 4.470 0.024 0.000 0.291 336 S C -0.316 174.262 174.600 -0.036 0.000 1.138 336 S CA -0.617 57.550 58.200 -0.055 0.000 1.013 336 S CB 0.757 63.902 63.200 -0.092 0.000 1.053 336 S HN 0.509 nan 8.310 nan 0.000 0.539 337 I N 2.204 122.755 120.570 -0.031 0.000 2.331 337 I HA 0.315 4.499 4.170 0.024 0.000 0.292 337 I C -0.235 175.889 176.117 0.012 0.000 0.998 337 I CA -0.517 60.766 61.300 -0.027 0.000 1.267 337 I CB 1.134 39.086 38.000 -0.080 0.000 1.386 337 I HN 0.615 nan 8.210 nan 0.000 0.476 338 N N 6.392 125.107 118.700 0.026 0.000 2.511 338 N HA 0.334 5.089 4.740 0.024 0.000 0.249 338 N C -0.987 174.589 175.510 0.110 0.000 0.971 338 N CA -0.240 52.838 53.050 0.046 0.000 0.938 338 N CB 0.727 39.208 38.487 -0.010 0.000 1.131 338 N HN 0.310 nan 8.380 nan 0.000 0.505 339 F N 1.497 121.407 119.950 -0.065 0.000 2.450 339 F HA 0.694 5.235 4.527 0.023 0.000 0.361 339 F C 0.812 176.587 175.800 -0.043 0.000 1.092 339 F CA -0.427 57.523 58.000 -0.084 0.000 1.105 339 F CB 1.370 40.287 39.000 -0.139 0.000 1.458 339 F HN 0.297 nan 8.300 nan 0.000 0.496 340 T N -1.515 112.527 114.554 -0.853 0.000 2.681 340 T HA 0.374 4.739 4.350 0.024 0.000 0.296 340 T C -0.739 173.640 174.700 -0.536 0.000 1.157 340 T CA 0.226 61.997 62.100 -0.548 0.000 1.025 340 T CB 0.422 69.020 68.868 -0.451 0.000 1.441 340 T HN 0.832 nan 8.240 nan 0.000 0.504 341 C N 0.529 119.661 119.300 -0.280 0.000 4.392 341 C HA -0.145 4.329 4.460 0.024 0.000 0.280 341 C C 2.171 177.104 174.990 -0.094 0.000 1.381 341 C CA 0.369 59.272 59.018 -0.192 0.000 1.871 341 C CB -2.760 24.851 27.740 -0.214 0.000 1.323 341 C HN 1.022 nan 8.230 nan 0.000 0.772 342 A N 0.657 123.476 122.820 -0.000 0.000 2.121 342 A HA -0.093 4.242 4.320 0.024 0.000 0.218 342 A C 2.116 179.709 177.584 0.015 0.000 1.154 342 A CA 1.941 54.028 52.037 0.084 0.000 0.679 342 A CB -0.192 18.965 19.000 0.262 0.000 0.795 342 A HN 0.874 nan 8.150 nan 0.000 0.458 343 E N -0.501 119.676 120.200 -0.038 0.000 2.474 343 E HA 0.112 4.476 4.350 0.024 0.000 0.195 343 E C 0.318 176.845 176.600 -0.121 0.000 1.039 343 E CA -0.050 56.287 56.400 -0.105 0.000 0.881 343 E CB -0.282 29.325 29.700 -0.154 0.000 0.970 343 E HN 0.599 nan 8.360 nan 0.000 0.486 344 M N 1.931 121.457 119.600 -0.124 0.000 2.233 344 M HA 0.337 4.831 4.480 0.024 0.000 0.355 344 M C 0.130 176.355 176.300 -0.125 0.000 1.191 344 M CA -0.446 54.763 55.300 -0.152 0.000 1.101 344 M CB 1.340 33.810 32.600 -0.218 0.000 1.592 344 M HN -0.294 nan 8.290 nan 0.000 0.461 345 R N 1.505 121.937 120.500 -0.114 0.000 2.540 345 R HA 0.222 4.576 4.340 0.024 0.000 0.287 345 R C 0.071 176.313 176.300 -0.096 0.000 0.980 345 R CA -0.569 55.475 56.100 -0.093 0.000 0.966 345 R CB 0.942 31.203 30.300 -0.065 0.000 1.106 345 R HN 0.642 nan 8.270 nan 0.000 0.480 346 D N 0.480 120.831 120.400 -0.083 0.000 2.149 346 D HA -0.150 4.504 4.640 0.024 0.000 0.198 346 D C 1.503 177.776 176.300 -0.045 0.000 0.990 346 D CA 1.859 55.820 54.000 -0.066 0.000 0.839 346 D CB 0.049 40.820 40.800 -0.048 0.000 0.948 346 D HN 0.549 nan 8.370 nan 0.000 0.460 347 S N 0.129 115.806 115.700 -0.038 0.000 2.474 347 S HA -0.120 4.365 4.470 0.024 0.000 0.235 347 S C 1.548 176.130 174.600 -0.031 0.000 0.997 347 S CA 0.639 58.824 58.200 -0.025 0.000 0.949 347 S CB -0.293 62.898 63.200 -0.015 0.000 0.766 347 S HN 0.300 nan 8.310 nan 0.000 0.517 348 E N 0.655 120.826 120.200 -0.049 0.000 2.481 348 E HA 0.085 4.449 4.350 0.024 0.000 0.195 348 E C 0.179 176.746 176.600 -0.056 0.000 1.047 348 E CA 0.188 56.553 56.400 -0.058 0.000 0.867 348 E CB 0.143 29.795 29.700 -0.081 0.000 0.858 348 E HN 0.545 nan 8.360 nan 0.000 0.513 349 Q N 0.520 120.295 119.800 -0.042 0.000 2.205 349 Q HA 0.226 4.580 4.340 0.024 0.000 0.249 349 Q C 0.022 176.029 176.000 0.011 0.000 0.948 349 Q CA -0.477 55.322 55.803 -0.007 0.000 0.895 349 Q CB 1.468 30.218 28.738 0.020 0.000 1.249 349 Q HN 0.044 nan 8.270 nan 0.000 0.458 350 S N -0.266 115.460 115.700 0.043 0.000 2.564 350 S HA 0.140 4.624 4.470 0.024 0.000 0.278 350 S C 0.810 175.403 174.600 -0.010 0.000 1.333 350 S CA -0.248 57.964 58.200 0.019 0.000 1.048 350 S CB 0.832 64.053 63.200 0.034 0.000 0.900 350 S HN 0.476 nan 8.310 nan 0.000 0.505 351 S N 2.217 117.906 115.700 -0.020 0.000 2.370 351 S HA -0.219 4.265 4.470 0.024 0.000 0.226 351 S C 2.095 176.656 174.600 -0.066 0.000 1.033 351 S CA 1.661 59.844 58.200 -0.029 0.000 1.011 351 S CB -0.588 62.605 63.200 -0.012 0.000 0.852 351 S HN 0.979 nan 8.310 nan 0.000 0.457 352 Q N 1.255 121.009 119.800 -0.076 0.000 2.291 352 Q HA 0.101 4.455 4.340 0.024 0.000 0.205 352 Q C 1.827 177.640 176.000 -0.312 0.000 0.970 352 Q CA 1.254 56.993 55.803 -0.106 0.000 0.876 352 Q CB -0.372 28.329 28.738 -0.060 0.000 0.935 352 Q HN 0.473 nan 8.270 nan 0.000 0.455 353 A N 0.598 123.199 122.820 -0.364 0.000 2.167 353 A HA 0.122 4.456 4.320 0.024 0.000 0.214 353 A C 0.831 177.975 177.584 -0.733 0.000 1.151 353 A CA 0.504 52.146 52.037 -0.658 0.000 0.735 353 A CB -0.155 18.630 19.000 -0.358 0.000 0.802 353 A HN 0.500 nan 8.150 nan 0.000 0.467 354 M N -0.067 119.291 119.600 -0.403 0.000 2.253 354 M HA -0.135 4.359 4.480 0.024 0.000 0.195 354 M C 0.233 176.470 176.300 -0.106 0.000 0.512 354 M CA 0.943 56.108 55.300 -0.226 0.000 0.442 354 M CB -2.620 29.861 32.600 -0.197 0.000 1.189 354 M HN 0.495 nan 8.290 nan 0.000 0.923 355 S N 0.131 115.824 115.700 -0.012 0.000 2.462 355 S HA 0.802 5.286 4.470 0.024 0.000 0.294 355 S C 0.257 174.914 174.600 0.096 0.000 1.144 355 S CA 0.199 58.485 58.200 0.143 0.000 1.088 355 S CB 1.520 64.899 63.200 0.299 0.000 1.009 355 S HN 0.610 nan 8.310 nan 0.000 0.484 356 A N 6.687 129.553 122.820 0.077 0.000 3.355 356 A HA 0.504 4.839 4.320 0.024 0.000 0.290 356 A C -1.824 175.626 177.584 -0.224 0.000 0.973 356 A CA -1.054 50.937 52.037 -0.077 0.000 0.933 356 A CB 0.526 19.499 19.000 -0.045 0.000 1.138 356 A HN 0.678 nan 8.150 nan 0.000 0.490 357 P HA -0.205 nan 4.420 nan 0.000 0.216 357 P C 1.049 178.230 177.300 -0.197 0.000 1.150 357 P CA 1.336 64.330 63.100 -0.176 0.000 0.837 357 P CB 0.384 31.922 31.700 -0.270 0.000 0.786 358 E N 0.248 120.335 120.200 -0.189 0.000 2.051 358 E HA -0.198 4.166 4.350 0.024 0.000 0.192 358 E C 2.072 178.510 176.600 -0.270 0.000 0.991 358 E CA 1.255 57.541 56.400 -0.190 0.000 0.799 358 E CB -0.334 29.277 29.700 -0.149 0.000 0.748 358 E HN 0.309 nan 8.360 nan 0.000 0.449 359 E N 0.713 120.739 120.200 -0.290 0.000 2.110 359 E HA -0.175 4.189 4.350 0.024 0.000 0.193 359 E C 1.918 178.270 176.600 -0.414 0.000 0.988 359 E CA 0.500 56.717 56.400 -0.306 0.000 0.804 359 E CB -0.113 29.475 29.700 -0.186 0.000 0.745 359 E HN 0.091 nan 8.360 nan 0.000 0.458 360 L N 0.142 120.984 121.223 -0.635 0.000 2.017 360 L HA -0.153 4.201 4.340 0.024 0.000 0.208 360 L C 2.067 178.766 176.870 -0.284 0.000 1.073 360 L CA 1.448 55.987 54.840 -0.502 0.000 0.745 360 L CB -0.522 41.292 42.059 -0.409 0.000 0.894 360 L HN 0.015 nan 8.230 nan 0.000 0.432 361 V N -0.175 119.656 119.914 -0.138 0.000 2.287 361 V HA -0.375 3.760 4.120 0.024 0.000 0.248 361 V C 2.628 178.556 176.094 -0.277 0.000 1.053 361 V CA 2.265 64.533 62.300 -0.054 0.000 1.027 361 V CB -0.733 31.098 31.823 0.015 0.000 0.646 361 V HN 0.591 nan 8.190 nan 0.000 0.447 362 Q N -0.710 118.824 119.800 -0.444 0.000 2.124 362 Q HA -0.293 4.061 4.340 0.024 0.000 0.202 362 Q C 2.366 178.168 176.000 -0.329 0.000 0.977 362 Q CA 1.962 57.378 55.803 -0.645 0.000 0.850 362 Q CB -0.207 28.007 28.738 -0.872 0.000 0.901 362 Q HN 0.708 nan 8.270 nan 0.000 0.429 363 Q N 0.261 119.897 119.800 -0.274 0.000 2.046 363 Q HA -0.155 4.199 4.340 0.024 0.000 0.200 363 Q C 2.074 177.899 176.000 -0.291 0.000 0.975 363 Q CA 1.452 57.142 55.803 -0.189 0.000 0.836 363 Q CB 0.161 28.870 28.738 -0.047 0.000 0.896 363 Q HN 0.239 nan 8.270 nan 0.000 0.428 364 V N 0.805 120.402 119.914 -0.529 0.000 2.307 364 V HA -0.250 3.884 4.120 0.024 0.000 0.245 364 V C 2.295 178.052 176.094 -0.562 0.000 1.045 364 V CA 1.169 63.034 62.300 -0.724 0.000 1.024 364 V CB -0.501 30.433 31.823 -1.482 0.000 0.651 364 V HN 0.305 nan 8.190 nan 0.000 0.449 365 L N 0.168 121.060 121.223 -0.552 0.000 2.012 365 L HA -0.149 4.205 4.340 0.024 0.000 0.210 365 L C 2.643 179.045 176.870 -0.780 0.000 1.073 365 L CA 2.060 56.398 54.840 -0.837 0.000 0.748 365 L CB -1.128 40.458 42.059 -0.788 0.000 0.891 365 L HN 0.263 nan 8.230 nan 0.000 0.431 366 S N -0.649 114.910 115.700 -0.235 0.000 2.368 366 S HA -0.185 4.299 4.470 0.024 0.000 0.225 366 S C 2.161 176.805 174.600 0.074 0.000 1.030 366 S CA 1.080 59.371 58.200 0.152 0.000 0.999 366 S CB -0.484 62.762 63.200 0.078 0.000 0.844 366 S HN 0.511 nan 8.310 nan 0.000 0.459 367 A N 1.596 124.364 122.820 -0.087 0.000 1.877 367 A HA 0.055 4.389 4.320 0.024 0.000 0.216 367 A C 2.354 179.919 177.584 -0.031 0.000 1.186 367 A CA 1.772 53.777 52.037 -0.053 0.000 0.620 367 A CB -1.473 17.478 19.000 -0.081 0.000 0.822 367 A HN 0.517 nan 8.150 nan 0.000 0.443 368 G N -1.428 107.284 108.800 -0.147 0.000 2.418 368 G HA2 -0.228 3.747 3.960 0.024 0.000 0.217 368 G HA3 -0.228 3.747 3.960 0.024 0.000 0.217 368 G C 1.365 176.316 174.900 0.086 0.000 1.158 368 G CA 0.958 45.995 45.100 -0.106 0.000 0.771 368 G HN 0.574 nan 8.290 nan 0.000 0.545 369 W N 1.005 122.370 121.300 0.108 0.000 2.363 369 W HA 0.092 4.767 4.660 0.025 0.000 0.296 369 W C 2.684 179.325 176.519 0.204 0.000 1.212 369 W CA 0.532 57.966 57.345 0.148 0.000 1.260 369 W CB -0.659 28.854 29.460 0.088 0.000 1.131 369 W HN 0.228 nan 8.180 nan 0.000 0.530 370 R N 0.130 120.895 120.500 0.442 0.000 2.189 370 R HA -0.100 4.254 4.340 0.024 0.000 0.223 370 R C 1.351 177.768 176.300 0.195 0.000 1.092 370 R CA 0.882 57.176 56.100 0.323 0.000 0.989 370 R CB -0.168 30.264 30.300 0.220 0.000 0.876 370 R HN 0.047 nan 8.270 nan 0.000 0.457 371 E N -0.445 119.847 120.200 0.153 0.000 2.465 371 E HA 0.066 4.431 4.350 0.024 0.000 0.191 371 E C 0.861 177.523 176.600 0.103 0.000 1.053 371 E CA 0.396 56.855 56.400 0.099 0.000 0.869 371 E CB 0.750 30.485 29.700 0.058 0.000 0.977 371 E HN 0.476 nan 8.360 nan 0.000 0.483 372 G N 1.481 110.372 108.800 0.151 0.000 2.147 372 G HA2 -0.282 3.692 3.960 0.024 0.000 0.244 372 G HA3 -0.282 3.692 3.960 0.024 0.000 0.244 372 G C 0.240 175.208 174.900 0.114 0.000 1.005 372 G CA 0.284 45.462 45.100 0.130 0.000 0.713 372 G HN 0.218 nan 8.290 nan 0.000 0.515 373 L N -0.073 121.233 121.223 0.138 0.000 2.379 373 L HA 0.426 4.780 4.340 0.024 0.000 0.269 373 L C 0.470 177.423 176.870 0.138 0.000 1.084 373 L CA -1.247 53.644 54.840 0.085 0.000 0.802 373 L CB 0.562 42.646 42.059 0.042 0.000 1.175 373 L HN -0.016 nan 8.230 nan 0.000 0.448 374 N N 0.982 119.687 118.700 0.008 0.000 2.513 374 N HA 0.271 5.025 4.740 0.024 0.000 0.268 374 N C -0.763 174.797 175.510 0.083 0.000 1.180 374 N CA -0.091 52.959 53.050 -0.001 0.000 0.948 374 N CB 1.639 39.849 38.487 -0.461 0.000 1.083 374 N HN 0.197 nan 8.380 nan 0.000 0.455 375 V N 0.846 120.904 119.914 0.240 0.000 2.531 375 V HA 0.726 4.860 4.120 0.024 0.000 0.301 375 V C 0.024 176.272 176.094 0.256 0.000 1.034 375 V CA -0.894 61.483 62.300 0.129 0.000 0.865 375 V CB 1.394 33.136 31.823 -0.135 0.000 0.995 375 V HN 0.790 nan 8.190 nan 0.000 0.424 376 A N 3.252 126.189 122.820 0.194 0.000 2.346 376 A HA 0.936 5.270 4.320 0.024 0.000 0.313 376 A C -0.736 176.957 177.584 0.182 0.000 1.140 376 A CA -0.459 51.712 52.037 0.224 0.000 0.826 376 A CB 1.813 20.924 19.000 0.186 0.000 1.332 376 A HN 0.838 nan 8.150 nan 0.000 0.457 377 C N -0.587 118.833 119.300 0.200 0.000 3.173 377 C HA 0.693 5.167 4.460 0.024 0.000 0.310 377 C C -0.387 174.616 174.990 0.022 0.000 1.306 377 C CA -0.461 58.666 59.018 0.183 0.000 1.426 377 C CB 1.769 29.701 27.740 0.320 0.000 1.800 377 C HN 0.974 nan 8.230 nan 0.000 0.470 378 E N 1.415 121.581 120.200 -0.056 0.000 2.320 378 E HA 0.344 4.708 4.350 0.024 0.000 0.264 378 E C -1.007 175.620 176.600 0.045 0.000 0.923 378 E CA -0.640 55.627 56.400 -0.223 0.000 0.796 378 E CB 1.227 30.799 29.700 -0.214 0.000 1.262 378 E HN 0.765 nan 8.360 nan 0.000 0.428 379 N N 0.454 119.189 118.700 0.059 0.000 2.530 379 N HA 0.101 4.855 4.740 0.024 0.000 0.273 379 N C 0.103 175.544 175.510 -0.115 0.000 1.173 379 N CA 0.013 53.071 53.050 0.013 0.000 0.967 379 N CB 1.595 40.059 38.487 -0.038 0.000 1.109 379 N HN 0.508 nan 8.380 nan 0.000 0.453 380 A N 2.561 125.308 122.820 -0.121 0.000 1.898 380 A HA 0.151 4.485 4.320 0.024 0.000 0.214 380 A C 1.001 178.516 177.584 -0.116 0.000 1.183 380 A CA 0.634 52.606 52.037 -0.110 0.000 0.622 380 A CB -0.101 18.848 19.000 -0.085 0.000 0.824 380 A HN 0.668 nan 8.150 nan 0.000 0.444 381 L N -0.667 120.464 121.223 -0.153 0.000 2.309 381 L HA 0.410 4.764 4.340 0.024 0.000 0.261 381 L C -2.635 174.100 176.870 -0.226 0.000 1.021 381 L CA -2.586 52.158 54.840 -0.160 0.000 0.823 381 L CB 2.055 44.023 42.059 -0.150 0.000 1.366 381 L HN -0.058 nan 8.230 nan 0.000 0.423 382 P HA 0.244 nan 4.420 nan 0.000 0.271 382 P C -1.231 175.843 177.300 -0.377 0.000 1.226 382 P CA -0.245 62.668 63.100 -0.312 0.000 0.765 382 P CB 0.686 32.303 31.700 -0.138 0.000 0.835 383 R N 2.811 122.948 120.500 -0.605 0.000 2.626 383 R HA 0.295 4.649 4.340 0.024 0.000 0.274 383 R C -0.512 175.344 176.300 -0.741 0.000 1.031 383 R CA -0.505 55.280 56.100 -0.525 0.000 0.898 383 R CB 1.380 31.437 30.300 -0.404 0.000 1.222 383 R HN 0.456 nan 8.270 nan 0.000 0.455 384 Y N -0.641 119.602 120.300 -0.094 0.000 2.563 384 Y HA 0.099 4.663 4.550 0.024 0.000 0.250 384 Y C 0.519 176.410 175.900 -0.014 0.000 1.126 384 Y CA -0.614 57.492 58.100 0.010 0.000 1.231 384 Y CB 0.850 39.367 38.460 0.095 0.000 1.288 384 Y HN 0.459 nan 8.280 nan 0.000 0.537 385 D N 0.037 120.396 120.400 -0.069 0.000 2.229 385 D HA 0.163 4.817 4.640 0.024 0.000 0.249 385 D C -2.265 174.024 176.300 -0.019 0.000 1.027 385 D CA -1.846 52.157 54.000 0.005 0.000 0.923 385 D CB 2.297 43.088 40.800 -0.015 0.000 1.174 385 D HN -0.085 nan 8.370 nan 0.000 0.443 386 P HA -0.130 nan 4.420 nan 0.000 0.216 386 P C 1.357 178.694 177.300 0.061 0.000 1.150 386 P CA 1.612 64.799 63.100 0.145 0.000 0.837 386 P CB 0.089 31.849 31.700 0.099 0.000 0.786 387 T N -0.583 113.973 114.554 0.003 0.000 2.684 387 T HA -0.174 4.191 4.350 0.024 0.000 0.267 387 T C 1.886 176.547 174.700 -0.065 0.000 1.036 387 T CA 1.715 63.808 62.100 -0.011 0.000 1.148 387 T CB -0.991 67.869 68.868 -0.014 0.000 0.863 387 T HN 0.056 nan 8.240 nan 0.000 0.436 388 A N 0.672 123.390 122.820 -0.170 0.000 1.883 388 A HA -0.122 4.212 4.320 0.024 0.000 0.217 388 A C 2.067 179.471 177.584 -0.299 0.000 1.186 388 A CA 1.594 53.463 52.037 -0.280 0.000 0.624 388 A CB -1.100 17.637 19.000 -0.437 0.000 0.822 388 A HN 0.551 nan 8.150 nan 0.000 0.444 389 Y N 0.629 120.798 120.300 -0.219 0.000 2.224 389 Y HA -0.153 4.412 4.550 0.024 0.000 0.289 389 Y C 2.407 178.253 175.900 -0.091 0.000 1.146 389 Y CA 1.278 59.174 58.100 -0.340 0.000 1.182 389 Y CB -0.514 37.746 38.460 -0.332 0.000 0.983 389 Y HN 0.318 nan 8.280 nan 0.000 0.524 390 N N -0.867 117.895 118.700 0.104 0.000 2.244 390 N HA -0.112 4.642 4.740 0.024 0.000 0.183 390 N C 1.743 177.291 175.510 0.064 0.000 1.016 390 N CA 1.613 54.720 53.050 0.095 0.000 0.866 390 N CB -0.572 37.971 38.487 0.093 0.000 0.980 390 N HN 0.310 nan 8.380 nan 0.000 0.430 391 T N 1.610 116.173 114.554 0.015 0.000 2.777 391 T HA 0.050 4.414 4.350 0.024 0.000 0.266 391 T C 2.121 176.825 174.700 0.007 0.000 1.040 391 T CA 0.561 62.660 62.100 -0.000 0.000 1.141 391 T CB -0.104 68.739 68.868 -0.042 0.000 0.868 391 T HN 0.154 nan 8.240 nan 0.000 0.444 392 I N 0.816 121.364 120.570 -0.037 0.000 2.163 392 I HA -0.170 4.014 4.170 0.024 0.000 0.243 392 I C 2.288 178.423 176.117 0.030 0.000 1.085 392 I CA 1.263 62.526 61.300 -0.061 0.000 1.347 392 I CB -0.454 37.370 38.000 -0.293 0.000 1.044 392 I HN 0.175 nan 8.210 nan 0.000 0.408 393 L N 0.128 121.404 121.223 0.089 0.000 2.042 393 L HA -0.244 4.110 4.340 0.024 0.000 0.210 393 L C 2.815 179.710 176.870 0.043 0.000 1.076 393 L CA 1.194 56.072 54.840 0.065 0.000 0.749 393 L CB -0.625 41.477 42.059 0.072 0.000 0.893 393 L HN 0.260 nan 8.230 nan 0.000 0.432 394 R N 0.587 121.122 120.500 0.058 0.000 2.080 394 R HA -0.175 4.179 4.340 0.024 0.000 0.236 394 R C 1.891 178.236 176.300 0.076 0.000 1.137 394 R CA 1.889 58.025 56.100 0.060 0.000 0.943 394 R CB -0.660 29.686 30.300 0.076 0.000 0.846 394 R HN 0.433 nan 8.270 nan 0.000 0.431 395 N N 0.683 119.469 118.700 0.144 0.000 2.309 395 N HA -0.104 4.651 4.740 0.024 0.000 0.182 395 N C 1.579 177.199 175.510 0.183 0.000 1.018 395 N CA 1.289 54.487 53.050 0.246 0.000 0.876 395 N CB -0.251 38.390 38.487 0.257 0.000 0.972 395 N HN 0.314 nan 8.380 nan 0.000 0.434 396 A N 0.723 123.615 122.820 0.120 0.000 1.969 396 A HA 0.009 4.343 4.320 0.024 0.000 0.218 396 A C 1.077 178.696 177.584 0.059 0.000 1.169 396 A CA 0.986 53.097 52.037 0.123 0.000 0.635 396 A CB 0.089 19.129 19.000 0.067 0.000 0.810 396 A HN 0.154 nan 8.150 nan 0.000 0.445 397 R N -0.666 119.816 120.500 -0.029 0.000 2.629 397 R HA 0.201 4.555 4.340 0.024 0.000 0.275 397 R C -2.344 173.815 176.300 -0.235 0.000 1.719 397 R CA -1.475 54.558 56.100 -0.112 0.000 1.472 397 R CB 1.316 31.575 30.300 -0.068 0.000 1.237 397 R HN 0.234 nan 8.270 nan 0.000 0.589 398 P HA -0.157 nan 4.420 nan 0.000 0.220 398 P C 0.311 177.271 177.300 -0.566 0.000 1.148 398 P CA 1.272 63.895 63.100 -0.795 0.000 0.803 398 P CB 0.294 30.942 31.700 -1.753 0.000 0.782 399 H N -1.269 117.698 119.070 -0.171 0.000 2.549 399 H HA 0.354 4.924 4.556 0.024 0.000 0.279 399 H C 1.542 176.831 175.328 -0.065 0.000 1.018 399 H CA 0.591 56.584 56.048 -0.091 0.000 1.175 399 H CB -0.101 29.603 29.762 -0.096 0.000 1.485 399 H HN 0.148 nan 8.280 nan 0.000 0.543 400 G N 1.461 110.251 108.800 -0.017 0.000 2.598 400 G HA2 -0.289 3.686 3.960 0.024 0.000 0.244 400 G HA3 -0.289 3.686 3.960 0.024 0.000 0.244 400 G C -0.222 174.671 174.900 -0.012 0.000 1.302 400 G CA -0.296 44.799 45.100 -0.009 0.000 0.903 400 G HN 0.265 nan 8.290 nan 0.000 0.575 401 I N 1.369 121.933 120.570 -0.011 0.000 2.428 401 I HA 0.232 4.416 4.170 0.024 0.000 0.289 401 I C 0.372 176.478 176.117 -0.018 0.000 1.019 401 I CA -0.582 60.707 61.300 -0.017 0.000 1.351 401 I CB 1.384 39.373 38.000 -0.017 0.000 1.412 401 I HN 0.534 nan 8.210 nan 0.000 0.513 402 N N 5.599 124.284 118.700 -0.027 0.000 2.414 402 N HA 0.094 4.848 4.740 0.024 0.000 0.256 402 N C 0.590 176.083 175.510 -0.028 0.000 1.029 402 N CA -0.187 52.843 53.050 -0.033 0.000 0.948 402 N CB 1.137 39.594 38.487 -0.049 0.000 1.102 402 N HN 0.429 nan 8.380 nan 0.000 0.496 403 Q N 1.363 121.148 119.800 -0.025 0.000 2.364 403 Q HA -0.043 4.311 4.340 0.024 0.000 0.207 403 Q C 0.490 176.476 176.000 -0.023 0.000 0.970 403 Q CA 1.030 56.820 55.803 -0.021 0.000 0.888 403 Q CB 0.085 28.812 28.738 -0.019 0.000 0.951 403 Q HN 0.779 nan 8.270 nan 0.000 0.469 404 S N -2.741 112.942 115.700 -0.028 0.000 2.893 404 S HA 0.501 4.985 4.470 0.024 0.000 0.258 404 S C 0.446 175.026 174.600 -0.034 0.000 1.034 404 S CA 0.008 58.191 58.200 -0.029 0.000 1.167 404 S CB 1.119 64.302 63.200 -0.028 0.000 1.137 404 S HN 0.262 nan 8.310 nan 0.000 0.650 405 G N 1.580 110.357 108.800 -0.038 0.000 2.489 405 G HA2 0.593 4.567 3.960 0.024 0.000 0.305 405 G HA3 0.593 4.567 3.960 0.024 0.000 0.305 405 G C -3.558 171.312 174.900 -0.049 0.000 1.311 405 G CA -0.976 44.098 45.100 -0.044 0.000 0.813 405 G HN 0.042 nan 8.290 nan 0.000 0.480 406 P HA 0.280 nan 4.420 nan 0.000 0.271 406 P C -2.468 174.776 177.300 -0.093 0.000 1.218 406 P CA -0.847 62.213 63.100 -0.067 0.000 0.780 406 P CB 0.634 32.290 31.700 -0.073 0.000 0.901 407 P HA 0.084 nan 4.420 nan 0.000 0.272 407 P C 0.898 178.076 177.300 -0.203 0.000 1.240 407 P CA -0.097 62.935 63.100 -0.114 0.000 0.791 407 P CB 0.985 32.636 31.700 -0.082 0.000 0.978 408 E N 0.109 120.160 120.200 -0.249 0.000 2.110 408 E HA -0.170 4.194 4.350 0.024 0.000 0.193 408 E C -0.238 175.849 176.600 -0.854 0.000 0.988 408 E CA 1.076 57.173 56.400 -0.505 0.000 0.804 408 E CB 0.056 29.399 29.700 -0.595 0.000 0.745 408 E HN 0.581 nan 8.360 nan 0.000 0.458 409 H N -1.540 117.312 119.070 -0.362 0.000 2.930 409 H HA 0.467 5.037 4.556 0.024 0.000 0.371 409 H C -1.112 173.825 175.328 -0.652 0.000 1.169 409 H CA -0.934 54.595 56.048 -0.866 0.000 1.157 409 H CB 1.923 30.834 29.762 -1.419 0.000 1.789 409 H HN -0.146 nan 8.280 nan 0.000 0.547 410 K N 2.073 122.198 120.400 -0.458 0.000 2.568 410 K HA 0.337 4.671 4.320 0.024 0.000 0.273 410 K C -1.358 175.405 176.600 0.273 0.000 0.951 410 K CA -0.684 55.564 56.287 -0.066 0.000 0.854 410 K CB 2.033 34.516 32.500 -0.028 0.000 1.424 410 K HN 0.485 nan 8.250 nan 0.000 0.427 411 L N 3.846 125.300 121.223 0.384 0.000 2.485 411 L HA 0.078 4.432 4.340 0.024 0.000 0.275 411 L C 1.158 178.256 176.870 0.380 0.000 1.207 411 L CA 0.004 55.116 54.840 0.453 0.000 0.855 411 L CB 0.143 42.426 42.059 0.373 0.000 1.114 411 L HN 0.718 nan 8.230 nan 0.000 0.485 412 F N 1.517 121.628 119.950 0.268 0.000 2.367 412 F HA 0.182 4.723 4.527 0.023 0.000 0.298 412 F C 1.045 176.974 175.800 0.215 0.000 1.094 412 F CA 0.688 58.812 58.000 0.206 0.000 1.409 412 F CB 0.347 39.452 39.000 0.174 0.000 1.064 412 F HN 0.411 nan 8.300 nan 0.000 0.528 413 G N -1.288 107.666 108.800 0.257 0.000 2.547 413 G HA2 0.389 4.363 3.960 0.024 0.000 0.291 413 G HA3 0.389 4.363 3.960 0.024 0.000 0.291 413 G C -2.287 172.817 174.900 0.339 0.000 1.471 413 G CA -0.667 44.579 45.100 0.243 0.000 0.798 413 G HN 0.011 nan 8.290 nan 0.000 0.504 414 F N 0.906 120.998 119.950 0.237 0.000 2.556 414 F HA 0.762 5.303 4.527 0.023 0.000 0.314 414 F C -0.387 175.600 175.800 0.312 0.000 1.106 414 F CA -0.535 57.617 58.000 0.252 0.000 0.911 414 F CB 2.592 41.755 39.000 0.273 0.000 1.190 414 F HN 0.441 nan 8.300 nan 0.000 0.448 415 T N 5.925 120.031 114.554 -0.747 0.000 2.786 415 T HA 0.222 4.586 4.350 0.024 0.000 0.283 415 T C -1.498 172.774 174.700 -0.714 0.000 0.992 415 T CA -0.262 61.585 62.100 -0.422 0.000 0.954 415 T CB 0.538 69.300 68.868 -0.176 0.000 0.934 415 T HN 0.507 nan 8.240 nan 0.000 0.440 416 Y N 3.979 124.141 120.300 -0.229 0.000 2.336 416 Y HA 0.497 5.062 4.550 0.024 0.000 0.335 416 Y C -0.997 174.921 175.900 0.030 0.000 1.046 416 Y CA -1.034 57.114 58.100 0.080 0.000 1.198 416 Y CB 0.381 39.142 38.460 0.501 0.000 1.182 416 Y HN 0.409 nan 8.280 nan 0.000 0.502 417 L N 8.023 128.951 121.223 -0.491 0.000 2.265 417 L HA 0.532 4.886 4.340 0.024 0.000 0.289 417 L C -0.382 176.187 176.870 -0.502 0.000 1.033 417 L CA -0.190 54.452 54.840 -0.331 0.000 0.814 417 L CB 0.889 42.803 42.059 -0.241 0.000 1.203 417 L HN 0.707 nan 8.230 nan 0.000 0.423 418 R N 2.600 123.029 120.500 -0.118 0.000 2.781 418 R HA 0.621 4.975 4.340 0.024 0.000 0.269 418 R C -1.172 175.265 176.300 0.228 0.000 1.025 418 R CA -1.210 54.949 56.100 0.098 0.000 0.914 418 R CB 1.168 31.509 30.300 0.068 0.000 1.236 418 R HN 0.259 nan 8.270 nan 0.000 0.465 419 L N 1.925 123.263 121.223 0.191 0.000 2.525 419 L HA 0.233 4.587 4.340 0.024 0.000 0.278 419 L C -0.515 176.428 176.870 0.122 0.000 1.218 419 L CA 1.315 56.236 54.840 0.134 0.000 0.878 419 L CB 0.653 42.774 42.059 0.102 0.000 1.127 419 L HN 0.933 nan 8.230 nan 0.000 0.492 420 S N 2.494 118.256 115.700 0.103 0.000 2.615 420 S HA 0.463 4.947 4.470 0.024 0.000 0.269 420 S C 0.403 175.025 174.600 0.036 0.000 1.161 420 S CA -0.798 57.449 58.200 0.079 0.000 0.817 420 S CB 0.807 64.070 63.200 0.106 0.000 1.131 420 S HN 0.591 nan 8.310 nan 0.000 0.467 421 N N 1.230 119.939 118.700 0.014 0.000 2.223 421 N HA -0.156 4.598 4.740 0.024 0.000 0.185 421 N C 1.845 177.336 175.510 -0.032 0.000 1.016 421 N CA 1.901 54.941 53.050 -0.017 0.000 0.863 421 N CB -0.491 37.983 38.487 -0.021 0.000 0.983 421 N HN 0.879 nan 8.380 nan 0.000 0.429 422 Q N 0.396 120.178 119.800 -0.030 0.000 2.297 422 Q HA -0.039 4.315 4.340 0.024 0.000 0.204 422 Q C 1.980 177.923 176.000 -0.094 0.000 0.962 422 Q CA 0.669 56.418 55.803 -0.090 0.000 0.879 422 Q CB -0.242 28.405 28.738 -0.152 0.000 0.947 422 Q HN 0.178 nan 8.270 nan 0.000 0.462 423 L N 1.427 122.664 121.223 0.024 0.000 2.093 423 L HA -0.067 4.287 4.340 0.024 0.000 0.208 423 L C 1.870 178.783 176.870 0.071 0.000 1.085 423 L CA 1.454 56.354 54.840 0.102 0.000 0.755 423 L CB -0.023 42.092 42.059 0.093 0.000 0.904 423 L HN 0.350 nan 8.230 nan 0.000 0.435 424 V N -2.086 117.823 119.914 -0.008 0.000 3.249 424 V HA 0.276 4.410 4.120 0.024 0.000 0.338 424 V C 0.209 176.169 176.094 -0.224 0.000 1.363 424 V CA -0.059 62.172 62.300 -0.115 0.000 1.205 424 V CB -1.364 30.326 31.823 -0.221 0.000 1.164 424 V HN 0.578 nan 8.190 nan 0.000 0.458 425 E N -0.468 119.704 120.200 -0.047 0.000 2.359 425 E HA 0.745 5.109 4.350 0.024 0.000 0.266 425 E C 0.511 177.148 176.600 0.063 0.000 0.920 425 E CA -0.437 55.944 56.400 -0.031 0.000 0.788 425 E CB 1.799 31.468 29.700 -0.053 0.000 1.279 425 E HN 0.574 nan 8.360 nan 0.000 0.438 426 G N 1.432 110.270 108.800 0.063 0.000 2.574 426 G HA2 -0.435 3.539 3.960 0.024 0.000 0.282 426 G HA3 -0.435 3.539 3.960 0.024 0.000 0.282 426 G C 0.685 175.644 174.900 0.100 0.000 1.257 426 G CA 0.818 45.955 45.100 0.062 0.000 0.956 426 G HN 0.660 nan 8.290 nan 0.000 0.560 427 Q N -0.008 119.833 119.800 0.067 0.000 2.167 427 Q HA -0.035 4.319 4.340 0.024 0.000 0.202 427 Q C 2.526 178.597 176.000 0.118 0.000 0.970 427 Q CA 2.414 58.264 55.803 0.078 0.000 0.855 427 Q CB -0.441 28.330 28.738 0.055 0.000 0.911 427 Q HN 0.575 nan 8.270 nan 0.000 0.438 428 N N -0.750 118.017 118.700 0.112 0.000 2.069 428 N HA -0.196 4.559 4.740 0.024 0.000 0.191 428 N C 1.369 177.037 175.510 0.263 0.000 1.031 428 N CA 1.466 54.627 53.050 0.185 0.000 0.852 428 N CB -0.614 37.901 38.487 0.046 0.000 1.018 428 N HN 0.371 nan 8.380 nan 0.000 0.423 429 Y N 1.417 121.774 120.300 0.094 0.000 2.200 429 Y HA -0.015 4.549 4.550 0.023 0.000 0.290 429 Y C 2.261 178.235 175.900 0.123 0.000 1.137 429 Y CA 1.268 59.435 58.100 0.111 0.000 1.163 429 Y CB -0.651 37.843 38.460 0.057 0.000 0.988 429 Y HN 0.075 nan 8.280 nan 0.000 0.518 430 A N 0.654 123.495 122.820 0.035 0.000 1.908 430 A HA -0.260 4.074 4.320 0.024 0.000 0.218 430 A C 2.075 179.605 177.584 -0.090 0.000 1.181 430 A CA 2.109 54.104 52.037 -0.070 0.000 0.627 430 A CB -0.817 18.193 19.000 0.016 0.000 0.818 430 A HN 0.581 nan 8.150 nan 0.000 0.445 431 N N -1.130 117.582 118.700 0.019 0.000 2.142 431 N HA -0.111 4.643 4.740 0.024 0.000 0.186 431 N C 1.419 176.812 175.510 -0.194 0.000 1.023 431 N CA 1.450 54.516 53.050 0.027 0.000 0.852 431 N CB -0.640 37.998 38.487 0.253 0.000 0.998 431 N HN 0.539 nan 8.380 nan 0.000 0.424 432 F N 2.396 122.175 119.950 -0.285 0.000 2.134 432 F HA -0.104 4.437 4.527 0.023 0.000 0.299 432 F C 2.254 177.813 175.800 -0.401 0.000 1.097 432 F CA 1.371 59.100 58.000 -0.452 0.000 1.264 432 F CB -0.061 38.803 39.000 -0.227 0.000 1.001 432 F HN -0.128 nan 8.300 nan 0.000 0.479 433 K N 0.061 120.189 120.400 -0.453 0.000 2.057 433 K HA -0.138 4.196 4.320 0.024 0.000 0.207 433 K C 1.902 178.231 176.600 -0.453 0.000 1.049 433 K CA 2.019 58.001 56.287 -0.509 0.000 0.931 433 K CB -0.718 31.480 32.500 -0.503 0.000 0.714 433 K HN 0.297 nan 8.250 nan 0.000 0.440 434 T N 1.308 115.651 114.554 -0.353 0.000 2.746 434 T HA -0.138 4.226 4.350 0.024 0.000 0.267 434 T C 1.504 176.004 174.700 -0.333 0.000 1.039 434 T CA 1.313 63.246 62.100 -0.279 0.000 1.142 434 T CB -0.429 68.333 68.868 -0.176 0.000 0.866 434 T HN 0.300 nan 8.240 nan 0.000 0.444 435 F N 2.454 122.025 119.950 -0.631 0.000 2.091 435 F HA -0.184 4.357 4.527 0.024 0.000 0.299 435 F C 2.176 177.577 175.800 -0.665 0.000 1.103 435 F CA 0.944 58.523 58.000 -0.701 0.000 1.228 435 F CB -0.886 37.399 39.000 -1.192 0.000 0.984 435 F HN -0.059 nan 8.300 nan 0.000 0.477 436 V N 0.847 120.152 119.914 -1.016 0.000 2.332 436 V HA -0.325 3.809 4.120 0.024 0.000 0.248 436 V C 2.249 177.783 176.094 -0.933 0.000 1.055 436 V CA 2.206 63.831 62.300 -1.126 0.000 1.038 436 V CB -0.868 30.389 31.823 -0.944 0.000 0.651 436 V HN 0.310 nan 8.190 nan 0.000 0.450 437 D N -0.021 120.023 120.400 -0.593 0.000 2.106 437 D HA -0.164 4.490 4.640 0.024 0.000 0.191 437 D C 2.425 178.509 176.300 -0.360 0.000 0.997 437 D CA 1.222 54.994 54.000 -0.380 0.000 0.834 437 D CB -0.311 40.338 40.800 -0.252 0.000 0.956 437 D HN 0.282 nan 8.370 nan 0.000 0.448 438 R N 0.063 120.339 120.500 -0.374 0.000 2.081 438 R HA -0.015 4.340 4.340 0.024 0.000 0.235 438 R C 2.256 178.346 176.300 -0.349 0.000 1.131 438 R CA 0.557 56.486 56.100 -0.286 0.000 0.960 438 R CB -0.633 29.543 30.300 -0.208 0.000 0.856 438 R HN 0.319 nan 8.270 nan 0.000 0.436 439 M N 0.055 119.303 119.600 -0.586 0.000 2.149 439 M HA -0.133 4.361 4.480 0.024 0.000 0.261 439 M C 1.478 177.532 176.300 -0.410 0.000 1.064 439 M CA 1.542 56.508 55.300 -0.557 0.000 1.102 439 M CB -0.951 31.136 32.600 -0.855 0.000 1.369 439 M HN 0.315 nan 8.290 nan 0.000 0.408 440 H N -0.123 118.587 119.070 -0.601 0.000 2.547 440 H HA 0.278 4.848 4.556 0.024 0.000 0.274 440 H C 0.916 176.059 175.328 -0.307 0.000 1.024 440 H CA 0.013 55.629 56.048 -0.720 0.000 1.155 440 H CB 0.064 29.404 29.762 -0.703 0.000 1.344 440 H HN 0.500 nan 8.280 nan 0.000 0.598 441 A N 1.569 124.318 122.820 -0.117 0.000 2.832 441 A HA -0.314 4.020 4.320 0.024 0.000 0.280 441 A C 0.720 178.280 177.584 -0.040 0.000 1.464 441 A CA 0.688 52.690 52.037 -0.059 0.000 0.804 441 A CB -2.073 16.921 19.000 -0.011 0.000 1.020 441 A HN 0.809 nan 8.150 nan 0.000 0.563 442 N N -3.007 115.653 118.700 -0.066 0.000 2.741 442 N HA -0.187 4.567 4.740 0.024 0.000 0.251 442 N C -0.064 175.438 175.510 -0.013 0.000 1.112 442 N CA 1.804 54.822 53.050 -0.053 0.000 0.750 442 N CB -1.582 36.873 38.487 -0.052 0.000 1.119 442 N HN 0.855 nan 8.380 nan 0.000 0.561 443 L N 0.527 121.765 121.223 0.024 0.000 2.387 443 L HA 0.570 4.924 4.340 0.024 0.000 0.266 443 L C -1.436 175.480 176.870 0.076 0.000 1.059 443 L CA -1.652 53.223 54.840 0.058 0.000 0.801 443 L CB 0.684 42.813 42.059 0.116 0.000 1.223 443 L HN -0.131 nan 8.230 nan 0.000 0.456 444 P HA 0.069 nan 4.420 nan 0.000 0.274 444 P C -0.804 176.548 177.300 0.087 0.000 1.256 444 P CA -0.632 62.507 63.100 0.065 0.000 0.795 444 P CB 0.564 32.283 31.700 0.033 0.000 1.038 445 R N 1.047 121.592 120.500 0.074 0.000 2.585 445 R HA -0.008 4.346 4.340 0.024 0.000 0.275 445 R C -0.240 176.047 176.300 -0.022 0.000 1.018 445 R CA 0.371 56.491 56.100 0.035 0.000 1.072 445 R CB -0.198 30.136 30.300 0.058 0.000 0.953 445 R HN 0.408 nan 8.270 nan 0.000 0.419 446 D N 5.984 126.306 120.400 -0.131 0.000 2.460 446 D HA 0.210 4.865 4.640 0.024 0.000 0.232 446 D C -1.710 174.474 176.300 -0.194 0.000 1.079 446 D CA -2.428 51.434 54.000 -0.230 0.000 0.864 446 D CB 1.720 42.210 40.800 -0.517 0.000 1.048 446 D HN 0.336 nan 8.370 nan 0.000 0.523 447 P HA -0.107 nan 4.420 nan 0.000 0.226 447 P C 0.545 177.675 177.300 -0.284 0.000 1.153 447 P CA 0.698 63.664 63.100 -0.222 0.000 0.777 447 P CB 0.097 31.625 31.700 -0.287 0.000 0.794 448 Y N -1.030 119.199 120.300 -0.118 0.000 2.457 448 Y HA 0.168 4.732 4.550 0.024 0.000 0.263 448 Y C 1.471 177.293 175.900 -0.130 0.000 1.164 448 Y CA -0.455 57.586 58.100 -0.099 0.000 1.274 448 Y CB -0.106 38.301 38.460 -0.088 0.000 1.097 448 Y HN -0.245 nan 8.280 nan 0.000 0.523 449 V N 1.612 121.467 119.914 -0.098 0.000 2.843 449 V HA -0.023 4.111 4.120 0.024 0.000 0.305 449 V C 0.239 176.283 176.094 -0.084 0.000 1.065 449 V CA -0.142 62.046 62.300 -0.187 0.000 1.116 449 V CB 0.369 31.904 31.823 -0.481 0.000 0.968 449 V HN 0.535 nan 8.190 nan 0.000 0.487 450 D N 3.426 123.794 120.400 -0.054 0.000 2.697 450 D HA -0.117 4.537 4.640 0.024 0.000 0.238 450 D C -2.183 174.188 176.300 0.119 0.000 1.152 450 D CA 0.625 54.646 54.000 0.036 0.000 0.666 450 D CB -0.962 39.763 40.800 -0.125 0.000 1.037 450 D HN 0.613 nan 8.370 nan 0.000 0.423 451 P HA 0.032 nan 4.420 nan 0.000 0.269 451 P C 0.277 177.654 177.300 0.128 0.000 1.209 451 P CA -0.201 62.964 63.100 0.109 0.000 0.776 451 P CB 0.751 32.506 31.700 0.090 0.000 0.876 452 M N 1.559 121.230 119.600 0.119 0.000 2.336 452 M HA 0.415 4.909 4.480 0.024 0.000 0.342 452 M C 0.463 176.808 176.300 0.074 0.000 1.128 452 M CA -0.796 54.567 55.300 0.105 0.000 1.016 452 M CB 1.756 34.420 32.600 0.108 0.000 1.665 452 M HN 0.399 nan 8.290 nan 0.000 0.445 453 A N 5.234 128.088 122.820 0.057 0.000 2.366 453 A HA 0.568 4.902 4.320 0.024 0.000 0.249 453 A C -2.310 175.300 177.584 0.044 0.000 1.084 453 A CA -1.098 50.964 52.037 0.041 0.000 0.794 453 A CB -0.702 18.316 19.000 0.030 0.000 1.034 453 A HN 0.484 nan 8.150 nan 0.000 0.491 454 P HA 0.067 nan 4.420 nan 0.000 0.262 454 P C -0.380 176.946 177.300 0.044 0.000 1.182 454 P CA -0.013 63.103 63.100 0.027 0.000 0.761 454 P CB 0.182 31.877 31.700 -0.008 0.000 0.795 455 L N 7.372 128.641 121.223 0.076 0.000 2.534 455 L HA 0.214 4.569 4.340 0.024 0.000 0.271 455 L C -2.210 174.702 176.870 0.070 0.000 1.178 455 L CA -1.238 53.654 54.840 0.086 0.000 0.907 455 L CB -0.459 41.685 42.059 0.140 0.000 1.164 455 L HN 0.293 nan 8.230 nan 0.000 0.482 456 P HA 0.265 nan 4.420 nan 0.000 0.278 456 P C -1.206 176.128 177.300 0.058 0.000 1.258 456 P CA -0.788 62.339 63.100 0.044 0.000 0.811 456 P CB 0.548 32.266 31.700 0.029 0.000 1.063 457 R N 1.048 121.577 120.500 0.049 0.000 2.590 457 R HA 0.206 4.561 4.340 0.024 0.000 0.274 457 R C -0.232 176.098 176.300 0.049 0.000 1.061 457 R CA 0.451 56.585 56.100 0.057 0.000 1.081 457 R CB -0.541 29.784 30.300 0.042 0.000 0.984 457 R HN 0.418 nan 8.270 nan 0.000 0.448 458 S N 1.822 117.566 115.700 0.072 0.000 2.558 458 S HA 0.140 4.624 4.470 0.024 0.000 0.291 458 S C 0.573 175.155 174.600 -0.031 0.000 1.306 458 S CA 0.129 58.342 58.200 0.021 0.000 1.056 458 S CB 0.597 63.841 63.200 0.073 0.000 0.836 458 S HN 0.776 nan 8.310 nan 0.000 0.504 459 G N 2.508 111.261 108.800 -0.077 0.000 2.611 459 G HA2 0.378 4.353 3.960 0.024 0.000 0.273 459 G HA3 0.378 4.353 3.960 0.024 0.000 0.273 459 G C -2.716 172.141 174.900 -0.071 0.000 1.305 459 G CA -1.294 43.769 45.100 -0.062 0.000 1.010 459 G HN 0.445 nan 8.290 nan 0.000 0.509 460 P HA 0.059 nan 4.420 nan 0.000 0.262 460 P C 0.075 177.347 177.300 -0.047 0.000 1.182 460 P CA 0.138 63.218 63.100 -0.033 0.000 0.761 460 P CB 0.489 32.177 31.700 -0.019 0.000 0.795 461 E N 3.249 123.432 120.200 -0.028 0.000 2.465 461 E HA 0.062 4.426 4.350 0.024 0.000 0.260 461 E C -0.103 176.490 176.600 -0.011 0.000 0.980 461 E CA -0.179 56.210 56.400 -0.018 0.000 0.927 461 E CB 0.106 29.813 29.700 0.011 0.000 0.934 461 E HN 0.374 nan 8.360 nan 0.000 0.459 462 I N 1.034 121.597 120.570 -0.011 0.000 2.562 462 I HA 0.421 4.605 4.170 0.024 0.000 0.301 462 I C 0.165 176.290 176.117 0.013 0.000 1.003 462 I CA -1.022 60.278 61.300 -0.001 0.000 1.127 462 I CB 1.874 39.869 38.000 -0.008 0.000 1.304 462 I HN 0.416 nan 8.210 nan 0.000 0.446 463 S N 4.091 119.802 115.700 0.018 0.000 2.600 463 S HA 0.165 4.649 4.470 0.024 0.000 0.265 463 S C 0.923 175.539 174.600 0.028 0.000 1.325 463 S CA -0.479 57.737 58.200 0.027 0.000 1.002 463 S CB 1.291 64.509 63.200 0.030 0.000 0.921 463 S HN 0.765 nan 8.310 nan 0.000 0.554 464 I N 1.279 121.869 120.570 0.034 0.000 2.264 464 I HA -0.111 4.073 4.170 0.024 0.000 0.248 464 I C 2.117 178.253 176.117 0.031 0.000 1.111 464 I CA 1.643 62.962 61.300 0.032 0.000 1.382 464 I CB -0.783 37.239 38.000 0.036 0.000 1.060 464 I HN 0.815 nan 8.210 nan 0.000 0.418 465 E N -0.272 119.950 120.200 0.037 0.000 2.077 465 E HA -0.221 4.143 4.350 0.024 0.000 0.193 465 E C 2.197 178.812 176.600 0.025 0.000 0.989 465 E CA 1.697 58.119 56.400 0.036 0.000 0.800 465 E CB -0.367 29.358 29.700 0.041 0.000 0.746 465 E HN 0.479 nan 8.360 nan 0.000 0.452 466 M N -0.190 119.422 119.600 0.021 0.000 2.117 466 M HA -0.127 4.367 4.480 0.024 0.000 0.262 466 M C 2.136 178.442 176.300 0.010 0.000 1.065 466 M CA 1.325 56.633 55.300 0.014 0.000 1.114 466 M CB -0.295 32.312 32.600 0.012 0.000 1.361 466 M HN 0.092 nan 8.290 nan 0.000 0.408 467 I N 0.266 120.842 120.570 0.011 0.000 2.208 467 I HA -0.301 3.884 4.170 0.024 0.000 0.245 467 I C 2.093 178.210 176.117 0.000 0.000 1.097 467 I CA 1.272 62.577 61.300 0.007 0.000 1.363 467 I CB -0.359 37.648 38.000 0.012 0.000 1.051 467 I HN 0.287 nan 8.210 nan 0.000 0.413 468 L N 0.214 121.440 121.223 0.004 0.000 2.465 468 L HA -0.145 4.209 4.340 0.024 0.000 0.224 468 L C 2.438 179.301 176.870 -0.012 0.000 1.145 468 L CA 0.499 55.336 54.840 -0.006 0.000 0.834 468 L CB -0.589 41.474 42.059 0.007 0.000 0.944 468 L HN 0.370 nan 8.230 nan 0.000 0.451 469 Q N 0.261 120.059 119.800 -0.003 0.000 2.234 469 Q HA -0.191 4.163 4.340 0.024 0.000 0.206 469 Q C 2.301 178.292 176.000 -0.015 0.000 0.980 469 Q CA 1.625 57.425 55.803 -0.005 0.000 0.869 469 Q CB -0.164 28.575 28.738 0.002 0.000 0.912 469 Q HN 0.564 nan 8.270 nan 0.000 0.436 470 A N 0.532 123.341 122.820 -0.018 0.000 2.168 470 A HA 0.136 4.470 4.320 0.024 0.000 0.215 470 A C 2.177 179.733 177.584 -0.046 0.000 1.152 470 A CA 1.034 53.056 52.037 -0.024 0.000 0.716 470 A CB -0.230 18.759 19.000 -0.018 0.000 0.794 470 A HN 0.330 nan 8.150 nan 0.000 0.465 471 A N -0.784 122.000 122.820 -0.060 0.000 2.014 471 A HA 0.136 4.470 4.320 0.024 0.000 0.218 471 A C 1.088 178.615 177.584 -0.094 0.000 1.163 471 A CA 1.301 53.279 52.037 -0.098 0.000 0.652 471 A CB -0.096 18.829 19.000 -0.125 0.000 0.808 471 A HN 0.665 nan 8.150 nan 0.000 0.449 472 Q N -0.933 118.828 119.800 -0.065 0.000 2.435 472 Q HA 0.510 4.865 4.340 0.024 0.000 0.282 472 Q C -3.477 172.502 176.000 -0.034 0.000 1.020 472 Q CA -2.081 53.689 55.803 -0.055 0.000 0.820 472 Q CB 0.163 28.870 28.738 -0.052 0.000 1.436 472 Q HN 0.042 nan 8.270 nan 0.000 0.395 473 P HA 0.178 nan 4.420 nan 0.000 0.269 473 P C -0.713 176.557 177.300 -0.051 0.000 1.209 473 P CA -0.325 62.755 63.100 -0.034 0.000 0.776 473 P CB 0.443 32.130 31.700 -0.021 0.000 0.876 474 K N 2.899 123.259 120.400 -0.066 0.000 2.379 474 K HA 0.207 4.542 4.320 0.024 0.000 0.284 474 K C -0.776 175.772 176.600 -0.088 0.000 1.044 474 K CA 0.368 56.600 56.287 -0.091 0.000 0.974 474 K CB -0.369 32.057 32.500 -0.123 0.000 0.962 474 K HN 0.370 nan 8.250 nan 0.000 0.474 475 L N 4.179 125.345 121.223 -0.095 0.000 2.334 475 L HA 0.348 4.702 4.340 0.024 0.000 0.275 475 L C 0.458 177.255 176.870 -0.121 0.000 1.036 475 L CA -1.159 53.619 54.840 -0.103 0.000 0.807 475 L CB 1.676 43.665 42.059 -0.117 0.000 1.231 475 L HN 0.669 nan 8.230 nan 0.000 0.438 476 Q N 2.529 122.264 119.800 -0.109 0.000 2.421 476 Q HA 0.165 4.519 4.340 0.024 0.000 0.255 476 Q C -2.083 173.828 176.000 -0.148 0.000 1.013 476 Q CA -1.445 54.300 55.803 -0.097 0.000 0.895 476 Q CB 0.215 28.922 28.738 -0.051 0.000 1.271 476 Q HN 0.348 nan 8.270 nan 0.000 0.460 477 P HA -0.000 nan 4.420 nan 0.000 0.272 477 P C -0.824 176.465 177.300 -0.018 0.000 1.230 477 P CA -0.085 62.961 63.100 -0.091 0.000 0.788 477 P CB 0.430 32.102 31.700 -0.047 0.000 0.949 478 F N 0.812 120.913 119.950 0.252 0.000 2.589 478 F HA 0.126 4.668 4.527 0.024 0.000 0.352 478 F C -1.302 174.773 175.800 0.458 0.000 1.168 478 F CA -1.266 56.943 58.000 0.348 0.000 1.353 478 F CB -1.254 37.974 39.000 0.380 0.000 1.116 478 F HN 0.197 nan 8.300 nan 0.000 0.608 479 P HA 0.089 nan 4.420 nan 0.000 0.271 479 P C -0.955 176.679 177.300 0.557 0.000 1.220 479 P CA 0.153 63.549 63.100 0.494 0.000 0.768 479 P CB 0.201 32.113 31.700 0.353 0.000 0.848 480 F N 1.243 121.289 119.950 0.159 0.000 2.458 480 F HA 0.315 4.857 4.527 0.025 0.000 0.336 480 F C 1.142 176.981 175.800 0.066 0.000 1.114 480 F CA -0.619 57.428 58.000 0.078 0.000 0.987 480 F CB 1.332 40.360 39.000 0.047 0.000 1.130 480 F HN 0.230 nan 8.300 nan 0.000 0.458 481 Q N 1.531 121.427 119.800 0.160 0.000 2.395 481 Q HA -0.030 4.324 4.340 0.024 0.000 0.271 481 Q C 0.980 177.034 176.000 0.089 0.000 1.026 481 Q CA 0.099 55.972 55.803 0.117 0.000 0.900 481 Q CB 0.830 29.615 28.738 0.079 0.000 1.266 481 Q HN 0.615 nan 8.270 nan 0.000 0.430 482 E N 1.331 121.555 120.200 0.039 0.000 2.106 482 E HA -0.129 4.235 4.350 0.024 0.000 0.192 482 E C -0.248 176.130 176.600 -0.370 0.000 0.984 482 E CA 1.423 57.747 56.400 -0.126 0.000 0.806 482 E CB 0.372 30.016 29.700 -0.094 0.000 0.750 482 E HN 0.442 nan 8.360 nan 0.000 0.458 483 H N -1.390 117.715 119.070 0.058 0.000 2.768 483 H HA 0.198 4.768 4.556 0.024 0.000 0.371 483 H C -0.651 174.700 175.328 0.037 0.000 1.151 483 H CA -0.535 55.539 56.048 0.043 0.000 1.165 483 H CB 1.378 31.159 29.762 0.031 0.000 1.722 483 H HN -0.025 nan 8.280 nan 0.000 0.543 484 T N 0.847 115.491 114.554 0.150 0.000 2.937 484 T HA -0.075 4.289 4.350 0.024 0.000 0.316 484 T C 0.986 175.731 174.700 0.076 0.000 1.079 484 T CA -0.091 62.060 62.100 0.085 0.000 1.131 484 T CB 0.145 69.051 68.868 0.064 0.000 1.000 484 T HN 0.693 nan 8.240 nan 0.000 0.549 485 D N 3.081 123.507 120.400 0.043 0.000 2.340 485 D HA 0.037 4.691 4.640 0.024 0.000 0.220 485 D C 0.482 176.787 176.300 0.009 0.000 1.039 485 D CA 0.053 54.069 54.000 0.027 0.000 0.866 485 D CB -0.036 40.776 40.800 0.021 0.000 0.913 485 D HN 0.316 nan 8.370 nan 0.000 0.523 486 L N 1.391 122.617 121.223 0.004 0.000 2.625 486 L HA 0.356 4.710 4.340 0.024 0.000 0.255 486 L C -2.623 174.241 176.870 -0.011 0.000 1.493 486 L CA -1.767 53.064 54.840 -0.015 0.000 0.796 486 L CB 1.295 43.333 42.059 -0.034 0.000 1.064 486 L HN -0.229 nan 8.230 nan 0.000 0.516 487 P HA 0.086 nan 4.420 nan 0.000 0.274 487 P C 1.362 178.663 177.300 0.002 0.000 1.246 487 P CA -0.111 63.000 63.100 0.018 0.000 0.795 487 P CB 1.193 32.905 31.700 0.020 0.000 1.006 488 V N -1.566 118.361 119.914 0.022 0.000 2.392 488 V HA 0.004 4.138 4.120 0.024 0.000 0.249 488 V C 1.205 177.293 176.094 -0.010 0.000 1.059 488 V CA 1.467 63.768 62.300 0.001 0.000 1.051 488 V CB -2.216 29.626 31.823 0.032 0.000 0.658 488 V HN 1.002 nan 8.190 nan 0.000 0.455 489 G N 0.000 108.801 108.800 0.002 0.000 5.446 489 G HA2 0.000 3.974 3.960 0.024 0.000 0.244 489 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 489 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 489 G HN 0.000 nan 8.290 nan 0.000 0.925