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 1poi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKVMTLKDAI AKYVHSGDHI ALGGFTTDRK PYAAVFEILR QGITDLTGLG DATA SEQUENCE GAAGGDWDML IGNGRVKAYI NCYTANSGVT NVSRRFRKWF EAGKLTMEDY DATA SEQUENCE SQDVIYMMWH AAALGLPFLP VTLMQGSGLT DEWGISKEVR KTLDKVPDDK DATA SEQUENCE FKYIDNPFKP GEKVVAVPVP QVDVAIIHAQ QASPDGTVRI WGGKFQDVDI DATA SEQUENCE AEAAKYTIVT CEEIISXDEE IRRDPTKNDI PGMCVDAVVL APYGAHPSQC DATA SEQUENCE YGLYDYDNPF LKVYDKVSKT QEDFDAFCKE WVFDLKDHDE YLNKLGATRL DATA SEQUENCE INLKVVPGLG YHIDMTKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.027 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 K N 0.356 120.767 120.400 0.019 0.000 2.440 3 K HA 0.369 4.679 4.320 -0.017 0.000 0.206 3 K C -0.609 176.005 176.600 0.023 0.000 1.025 3 K CA -0.052 56.249 56.287 0.024 0.000 1.135 3 K CB 0.613 33.112 32.500 -0.003 0.000 0.856 3 K HN 0.386 nan 8.250 nan 0.000 0.502 4 V N 3.930 123.857 119.914 0.023 0.000 2.427 4 V HA 0.227 4.337 4.120 -0.017 0.000 0.268 4 V C 0.052 176.166 176.094 0.034 0.000 1.046 4 V CA -0.011 62.301 62.300 0.021 0.000 0.970 4 V CB 0.200 32.033 31.823 0.016 0.000 1.001 4 V HN 0.338 nan 8.190 nan 0.000 0.476 5 M N 3.410 123.033 119.600 0.038 0.000 2.520 5 M HA 0.579 5.049 4.480 -0.017 0.000 0.280 5 M C -0.209 176.115 176.300 0.041 0.000 1.232 5 M CA -0.623 54.705 55.300 0.047 0.000 0.892 5 M CB 2.278 34.924 32.600 0.075 0.000 1.728 5 M HN 0.525 nan 8.290 nan 0.000 0.475 6 T N -0.072 114.505 114.554 0.038 0.000 2.855 6 T HA 0.131 4.471 4.350 -0.017 0.000 0.314 6 T C 0.737 175.457 174.700 0.034 0.000 1.077 6 T CA -0.345 61.776 62.100 0.035 0.000 1.095 6 T CB 0.719 69.607 68.868 0.035 0.000 0.987 6 T HN 0.743 nan 8.240 nan 0.000 0.546 7 L N 1.081 122.320 121.223 0.027 0.000 2.362 7 L HA 0.154 4.484 4.340 -0.017 0.000 0.219 7 L C 2.396 179.280 176.870 0.023 0.000 1.134 7 L CA 1.693 56.543 54.840 0.017 0.000 0.807 7 L CB -0.963 41.093 42.059 -0.004 0.000 0.927 7 L HN 0.921 nan 8.230 nan 0.000 0.447 8 K N -0.950 119.467 120.400 0.028 0.000 2.044 8 K HA -0.106 4.204 4.320 -0.017 0.000 0.204 8 K C 1.644 178.252 176.600 0.014 0.000 1.045 8 K CA 1.247 57.548 56.287 0.023 0.000 0.951 8 K CB -0.065 32.452 32.500 0.028 0.000 0.738 8 K HN 0.221 nan 8.250 nan 0.000 0.443 9 D N 0.996 121.407 120.400 0.017 0.000 2.092 9 D HA -0.189 4.441 4.640 -0.017 0.000 0.193 9 D C 1.866 178.171 176.300 0.009 0.000 0.994 9 D CA 1.639 55.643 54.000 0.008 0.000 0.828 9 D CB -0.459 40.353 40.800 0.019 0.000 0.963 9 D HN 0.382 nan 8.370 nan 0.000 0.450 10 A N 1.435 124.291 122.820 0.059 0.000 1.865 10 A HA -0.190 4.120 4.320 -0.017 0.000 0.217 10 A C 2.294 179.946 177.584 0.112 0.000 1.191 10 A CA 1.182 53.308 52.037 0.148 0.000 0.623 10 A CB -0.731 18.352 19.000 0.138 0.000 0.826 10 A HN 0.151 nan 8.150 nan 0.000 0.444 11 I N -0.103 120.491 120.570 0.040 0.000 2.264 11 I HA -0.287 3.873 4.170 -0.017 0.000 0.248 11 I C 2.915 178.981 176.117 -0.084 0.000 1.111 11 I CA 1.589 62.885 61.300 -0.008 0.000 1.382 11 I CB -1.497 36.496 38.000 -0.010 0.000 1.060 11 I HN 0.403 nan 8.210 nan 0.000 0.418 12 A N 0.518 123.290 122.820 -0.080 0.000 1.898 12 A HA -0.240 4.070 4.320 -0.017 0.000 0.216 12 A C 2.477 179.939 177.584 -0.203 0.000 1.181 12 A CA 1.847 53.818 52.037 -0.110 0.000 0.620 12 A CB -0.462 18.503 19.000 -0.058 0.000 0.819 12 A HN 0.381 nan 8.150 nan 0.000 0.442 13 K N -1.654 118.592 120.400 -0.256 0.000 2.007 13 K HA -0.115 4.195 4.320 -0.017 0.000 0.206 13 K C 1.475 177.664 176.600 -0.685 0.000 1.047 13 K CA 1.631 57.641 56.287 -0.461 0.000 0.937 13 K CB -0.263 31.855 32.500 -0.638 0.000 0.718 13 K HN 0.530 nan 8.250 nan 0.000 0.438 14 Y N 0.003 120.126 120.300 -0.294 0.000 2.482 14 Y HA 0.170 4.730 4.550 0.018 0.000 0.270 14 Y C 0.015 175.638 175.900 -0.462 0.000 1.152 14 Y CA -0.492 57.368 58.100 -0.399 0.000 1.292 14 Y CB 0.720 39.053 38.460 -0.212 0.000 1.070 14 Y HN -0.221 nan 8.280 nan 0.000 0.528 15 V N 0.857 120.490 119.914 -0.469 0.000 2.628 15 V HA 0.444 4.553 4.120 -0.017 0.000 0.306 15 V C -0.551 175.126 176.094 -0.696 0.000 1.045 15 V CA -1.022 61.048 62.300 -0.385 0.000 0.905 15 V CB 1.727 33.469 31.823 -0.136 0.000 0.997 15 V HN 0.141 nan 8.190 nan 0.000 0.436 16 H N 0.511 119.598 119.070 0.028 0.000 3.012 16 H HA 0.452 4.987 4.556 -0.035 0.000 0.367 16 H C -0.548 174.813 175.328 0.054 0.000 1.211 16 H CA -0.707 55.356 56.048 0.026 0.000 1.139 16 H CB 2.136 31.908 29.762 0.017 0.000 1.838 16 H HN 0.607 nan 8.280 nan 0.000 0.550 17 S N -0.086 115.718 115.700 0.172 0.000 2.576 17 S HA 0.292 4.752 4.470 -0.017 0.000 0.272 17 S C 1.437 176.126 174.600 0.148 0.000 1.352 17 S CA 0.849 59.129 58.200 0.133 0.000 1.021 17 S CB 0.671 63.935 63.200 0.107 0.000 0.887 17 S HN 1.003 nan 8.310 nan 0.000 0.542 18 G N 1.391 110.273 108.800 0.136 0.000 2.454 18 G HA2 -0.238 3.712 3.960 -0.017 0.000 0.225 18 G HA3 -0.238 3.712 3.960 -0.017 0.000 0.225 18 G C -0.199 174.801 174.900 0.168 0.000 1.138 18 G CA 0.069 45.252 45.100 0.138 0.000 0.667 18 G HN 0.677 nan 8.290 nan 0.000 0.512 19 D N 1.376 121.890 120.400 0.191 0.000 2.563 19 D HA 0.190 4.820 4.640 -0.017 0.000 0.229 19 D C 0.473 176.922 176.300 0.249 0.000 1.159 19 D CA 0.487 54.623 54.000 0.227 0.000 0.869 19 D CB 0.152 41.085 40.800 0.221 0.000 1.203 19 D HN 0.435 nan 8.370 nan 0.000 0.478 20 H N 3.209 122.390 119.070 0.184 0.000 2.690 20 H HA 0.311 4.856 4.556 -0.018 0.000 0.289 20 H C -0.192 175.272 175.328 0.227 0.000 1.089 20 H CA -0.536 55.630 56.048 0.196 0.000 1.299 20 H CB -0.164 29.694 29.762 0.159 0.000 1.405 20 H HN 0.352 nan 8.280 nan 0.000 0.463 21 I N 1.855 122.579 120.570 0.257 0.000 2.947 21 I HA 0.801 4.961 4.170 -0.017 0.000 0.314 21 I C -0.775 175.585 176.117 0.404 0.000 1.028 21 I CA -1.226 60.264 61.300 0.316 0.000 1.077 21 I CB 2.037 40.175 38.000 0.231 0.000 1.274 21 I HN 0.530 nan 8.210 nan 0.000 0.485 22 A N 4.250 127.288 122.820 0.364 0.000 2.408 22 A HA 0.745 5.055 4.320 -0.017 0.000 0.295 22 A C -1.122 176.586 177.584 0.206 0.000 1.040 22 A CA -0.509 51.766 52.037 0.397 0.000 0.707 22 A CB 1.169 20.345 19.000 0.294 0.000 1.235 22 A HN 0.705 nan 8.150 nan 0.000 0.418 23 L N 2.709 124.106 121.223 0.290 0.000 2.307 23 L HA 0.626 4.956 4.340 -0.017 0.000 0.284 23 L C 1.191 178.087 176.870 0.042 0.000 1.023 23 L CA -0.609 54.300 54.840 0.115 0.000 0.810 23 L CB 1.850 43.953 42.059 0.074 0.000 1.231 23 L HN 0.886 nan 8.230 nan 0.000 0.423 24 G N 1.124 109.909 108.800 -0.025 0.000 2.570 24 G HA2 0.526 4.476 3.960 -0.017 0.000 0.276 24 G HA3 0.526 4.476 3.960 -0.017 0.000 0.276 24 G C 0.165 175.090 174.900 0.042 0.000 1.346 24 G CA 0.241 45.334 45.100 -0.012 0.000 1.034 24 G HN 1.010 nan 8.290 nan 0.000 0.512 25 G N -2.268 106.601 108.800 0.114 0.000 2.814 25 G HA2 0.191 4.140 3.960 -0.017 0.000 0.677 25 G HA3 0.191 4.140 3.960 -0.017 0.000 0.677 25 G C -0.853 173.936 174.900 -0.185 0.000 1.429 25 G CA -0.018 45.098 45.100 0.026 0.000 0.868 25 G HN 1.309 nan 8.290 nan 0.000 0.553 26 F N 2.185 121.696 119.950 -0.732 0.000 2.499 26 F HA 0.532 5.049 4.527 -0.017 0.000 0.333 26 F C 1.593 177.220 175.800 -0.288 0.000 1.138 26 F CA 1.356 58.958 58.000 -0.663 0.000 0.945 26 F CB 1.402 39.537 39.000 -1.441 0.000 1.181 26 F HN 1.897 nan 8.300 nan 0.000 0.435 27 T N 0.634 115.133 114.554 -0.092 0.000 10.909 27 T HA -0.422 3.918 4.350 -0.017 0.000 0.342 27 T C 1.185 175.968 174.700 0.138 0.000 1.535 27 T CA 2.468 64.616 62.100 0.080 0.000 1.971 27 T CB -1.967 67.016 68.868 0.192 0.000 2.334 27 T HN 1.005 nan 8.240 nan 0.000 0.558 28 T N -1.033 113.639 114.554 0.196 0.000 3.206 28 T HA 0.414 4.754 4.350 -0.017 0.000 0.253 28 T C -0.129 174.710 174.700 0.230 0.000 1.042 28 T CA 0.385 62.616 62.100 0.218 0.000 0.931 28 T CB 0.031 69.052 68.868 0.254 0.000 1.029 28 T HN 0.799 nan 8.240 nan 0.000 0.564 29 D N 1.436 121.931 120.400 0.159 0.000 2.492 29 D HA 0.319 4.949 4.640 -0.017 0.000 0.248 29 D C 0.132 176.494 176.300 0.104 0.000 1.101 29 D CA -0.680 53.400 54.000 0.134 0.000 0.840 29 D CB 1.030 41.917 40.800 0.146 0.000 1.209 29 D HN 0.135 nan 8.370 nan 0.000 0.524 30 R N 1.968 122.561 120.500 0.156 0.000 3.251 30 R HA -0.237 4.093 4.340 -0.017 0.000 0.249 30 R C -0.690 175.684 176.300 0.123 0.000 0.949 30 R CA 0.578 56.782 56.100 0.173 0.000 0.645 30 R CB -0.762 29.695 30.300 0.262 0.000 1.065 30 R HN 0.252 nan 8.270 nan 0.000 0.452 31 K N 1.059 121.508 120.400 0.081 0.000 2.143 31 K HA 0.256 4.566 4.320 -0.017 0.000 0.272 31 K C -2.116 174.407 176.600 -0.128 0.000 1.001 31 K CA -1.927 54.328 56.287 -0.054 0.000 0.915 31 K CB 0.819 33.230 32.500 -0.148 0.000 1.047 31 K HN -0.028 nan 8.250 nan 0.000 0.458 32 P HA 0.023 nan 4.420 nan 0.000 0.238 32 P C -0.314 176.791 177.300 -0.326 0.000 1.794 32 P CA 0.016 63.006 63.100 -0.183 0.000 1.088 32 P CB 0.077 31.714 31.700 -0.105 0.000 1.923 33 Y N 2.153 122.284 120.300 -0.282 0.000 2.163 33 Y HA -0.169 4.370 4.550 -0.017 0.000 0.288 33 Y C 2.799 178.387 175.900 -0.520 0.000 1.136 33 Y CA 2.025 59.889 58.100 -0.392 0.000 1.147 33 Y CB -1.178 36.999 38.460 -0.471 0.000 0.987 33 Y HN 0.266 nan 8.280 nan 0.000 0.509 34 A N 0.245 122.828 122.820 -0.395 0.000 1.903 34 A HA -0.284 4.026 4.320 -0.017 0.000 0.219 34 A C 2.441 179.896 177.584 -0.215 0.000 1.191 34 A CA 2.410 54.171 52.037 -0.461 0.000 0.638 34 A CB -1.391 17.159 19.000 -0.751 0.000 0.823 34 A HN 0.447 nan 8.150 nan 0.000 0.451 35 A N -0.851 121.863 122.820 -0.177 0.000 1.858 35 A HA -0.012 4.298 4.320 -0.017 0.000 0.216 35 A C 2.176 179.728 177.584 -0.054 0.000 1.190 35 A CA 1.746 53.725 52.037 -0.095 0.000 0.617 35 A CB -1.106 17.835 19.000 -0.099 0.000 0.827 35 A HN 0.509 nan 8.150 nan 0.000 0.443 36 V N -0.783 119.074 119.914 -0.096 0.000 2.660 36 V HA -0.242 3.868 4.120 -0.017 0.000 0.257 36 V C 2.259 178.444 176.094 0.151 0.000 1.088 36 V CA 1.764 64.030 62.300 -0.057 0.000 1.106 36 V CB -0.992 30.726 31.823 -0.175 0.000 0.686 36 V HN 0.523 nan 8.190 nan 0.000 0.481 37 F N 0.504 120.385 119.950 -0.116 0.000 2.163 37 F HA -0.042 4.473 4.527 -0.020 0.000 0.297 37 F C 2.413 178.156 175.800 -0.095 0.000 1.094 37 F CA 1.637 59.571 58.000 -0.111 0.000 1.290 37 F CB -0.663 38.266 39.000 -0.119 0.000 1.017 37 F HN 0.206 nan 8.300 nan 0.000 0.483 38 E N 0.519 120.789 120.200 0.117 0.000 2.106 38 E HA -0.137 4.203 4.350 -0.017 0.000 0.192 38 E C 2.264 178.882 176.600 0.030 0.000 0.984 38 E CA 0.969 57.401 56.400 0.054 0.000 0.806 38 E CB -0.383 29.340 29.700 0.037 0.000 0.750 38 E HN 0.382 nan 8.360 nan 0.000 0.458 39 I N 0.138 120.715 120.570 0.012 0.000 2.127 39 I HA -0.333 3.827 4.170 -0.017 0.000 0.241 39 I C 2.252 178.388 176.117 0.031 0.000 1.075 39 I CA 1.137 62.437 61.300 -0.001 0.000 1.334 39 I CB -0.286 37.688 38.000 -0.043 0.000 1.040 39 I HN 0.204 nan 8.210 nan 0.000 0.405 40 L N 0.010 121.249 121.223 0.026 0.000 1.989 40 L HA -0.262 4.068 4.340 -0.017 0.000 0.211 40 L C 2.752 179.748 176.870 0.210 0.000 1.071 40 L CA 1.488 56.382 54.840 0.090 0.000 0.749 40 L CB -0.621 41.409 42.059 -0.048 0.000 0.890 40 L HN 0.222 nan 8.230 nan 0.000 0.431 41 R N -0.064 120.490 120.500 0.089 0.000 2.211 41 R HA -0.190 4.140 4.340 -0.017 0.000 0.240 41 R C 1.874 178.271 176.300 0.162 0.000 1.144 41 R CA 1.248 57.450 56.100 0.170 0.000 0.992 41 R CB 0.032 30.359 30.300 0.045 0.000 0.869 41 R HN 0.504 nan 8.270 nan 0.000 0.462 42 Q N -1.369 118.496 119.800 0.108 0.000 2.319 42 Q HA 0.112 4.442 4.340 -0.017 0.000 0.202 42 Q C 0.571 176.616 176.000 0.074 0.000 0.896 42 Q CA 0.436 56.284 55.803 0.075 0.000 0.942 42 Q CB 1.165 29.928 28.738 0.042 0.000 1.083 42 Q HN 0.580 nan 8.270 nan 0.000 0.510 43 G N 1.723 110.583 108.800 0.100 0.000 2.153 43 G HA2 -0.288 3.662 3.960 -0.017 0.000 0.252 43 G HA3 -0.288 3.662 3.960 -0.017 0.000 0.252 43 G C 0.175 175.118 174.900 0.072 0.000 0.994 43 G CA -0.049 45.098 45.100 0.079 0.000 0.698 43 G HN 0.348 nan 8.290 nan 0.000 0.521 44 I N 0.822 121.433 120.570 0.067 0.000 2.648 44 I HA 0.464 4.624 4.170 -0.017 0.000 0.284 44 I C 0.966 177.125 176.117 0.070 0.000 1.153 44 I CA 1.325 62.660 61.300 0.058 0.000 1.426 44 I CB 1.267 39.287 38.000 0.034 0.000 1.381 44 I HN 0.250 nan 8.210 nan 0.000 0.571 45 T N 3.054 117.656 114.554 0.079 0.000 2.671 45 T HA 0.187 4.527 4.350 -0.017 0.000 0.300 45 T C -1.005 173.757 174.700 0.104 0.000 1.238 45 T CA -0.528 61.626 62.100 0.091 0.000 1.020 45 T CB 1.092 70.016 68.868 0.092 0.000 1.503 45 T HN 0.692 nan 8.240 nan 0.000 0.497 46 D N 1.027 121.496 120.400 0.115 0.000 2.697 46 D HA -0.121 4.508 4.640 -0.017 0.000 0.238 46 D C -0.823 175.560 176.300 0.137 0.000 1.152 46 D CA 0.471 54.546 54.000 0.125 0.000 0.666 46 D CB -0.642 40.224 40.800 0.111 0.000 1.037 46 D HN 0.194 nan 8.370 nan 0.000 0.423 47 L N 0.265 121.580 121.223 0.153 0.000 2.360 47 L HA 0.490 4.820 4.340 -0.017 0.000 0.271 47 L C 1.122 178.117 176.870 0.210 0.000 1.057 47 L CA 0.081 55.028 54.840 0.178 0.000 0.803 47 L CB 1.803 43.966 42.059 0.174 0.000 1.207 47 L HN -0.122 nan 8.230 nan 0.000 0.445 48 T N 0.491 115.149 114.554 0.174 0.000 2.916 48 T HA 0.926 5.266 4.350 -0.017 0.000 0.292 48 T C -0.361 174.306 174.700 -0.055 0.000 1.064 48 T CA -0.451 61.702 62.100 0.088 0.000 1.011 48 T CB 2.100 71.007 68.868 0.065 0.000 1.152 48 T HN 0.882 nan 8.240 nan 0.000 0.510 49 G N 0.555 109.214 108.800 -0.235 0.000 2.338 49 G HA2 0.460 4.410 3.960 -0.017 0.000 0.295 49 G HA3 0.460 4.410 3.960 -0.017 0.000 0.295 49 G C -2.158 172.444 174.900 -0.498 0.000 1.461 49 G CA -0.933 43.926 45.100 -0.401 0.000 0.817 49 G HN 0.721 nan 8.290 nan 0.000 0.556 50 L N 1.275 122.256 121.223 -0.405 0.000 2.289 50 L HA 0.516 4.846 4.340 -0.017 0.000 0.285 50 L C 1.669 178.140 176.870 -0.665 0.000 1.049 50 L CA -0.220 54.238 54.840 -0.638 0.000 0.804 50 L CB 1.400 42.909 42.059 -0.917 0.000 1.195 50 L HN 0.845 nan 8.230 nan 0.000 0.428 51 G N 1.756 109.998 108.800 -0.930 0.000 2.394 51 G HA2 0.275 4.225 3.960 -0.017 0.000 0.214 51 G HA3 0.275 4.225 3.960 -0.017 0.000 0.214 51 G C 0.822 175.571 174.900 -0.252 0.000 1.176 51 G CA 0.735 45.362 45.100 -0.788 0.000 0.786 51 G HN 1.021 nan 8.290 nan 0.000 0.533 52 G N -0.384 108.206 108.800 -0.350 0.000 2.525 52 G HA2 0.228 4.178 3.960 -0.017 0.000 0.248 52 G HA3 0.228 4.178 3.960 -0.017 0.000 0.248 52 G C 0.436 175.318 174.900 -0.030 0.000 1.238 52 G CA 0.338 45.338 45.100 -0.168 0.000 0.926 52 G HN 1.469 nan 8.290 nan 0.000 0.574 53 A N 0.371 123.189 122.820 -0.003 0.000 2.805 53 A HA 0.787 5.097 4.320 -0.017 0.000 0.301 53 A C 0.860 178.356 177.584 -0.146 0.000 1.557 53 A CA 1.404 53.263 52.037 -0.297 0.000 1.254 53 A CB -0.750 17.369 19.000 -1.468 0.000 1.114 53 A HN 2.385 nan 8.150 nan 0.000 0.553 54 A N 1.827 124.654 122.820 0.011 0.000 2.340 54 A HA 0.739 5.049 4.320 -0.017 0.000 0.268 54 A C 0.866 178.473 177.584 0.037 0.000 1.100 54 A CA 0.295 52.380 52.037 0.079 0.000 0.803 54 A CB 0.551 19.610 19.000 0.098 0.000 1.043 54 A HN 1.198 nan 8.150 nan 0.000 0.488 55 G N 0.127 108.976 108.800 0.082 0.000 3.302 55 G HA2 0.444 4.394 3.960 -0.017 0.000 0.170 55 G HA3 0.444 4.394 3.960 -0.017 0.000 0.170 55 G C 0.943 175.877 174.900 0.057 0.000 1.119 55 G CA 0.366 45.500 45.100 0.055 0.000 0.826 55 G HN 1.174 nan 8.290 nan 0.000 0.646 56 G N 0.639 109.483 108.800 0.074 0.000 2.471 56 G HA2 -0.080 3.870 3.960 -0.017 0.000 0.219 56 G HA3 -0.080 3.870 3.960 -0.017 0.000 0.219 56 G C 1.325 176.247 174.900 0.036 0.000 1.125 56 G CA 1.775 46.875 45.100 0.000 0.000 0.775 56 G HN 0.602 nan 8.290 nan 0.000 0.548 57 D N 0.683 121.040 120.400 -0.072 0.000 2.088 57 D HA -0.215 4.415 4.640 -0.017 0.000 0.191 57 D C 2.003 178.165 176.300 -0.230 0.000 0.992 57 D CA 0.867 54.686 54.000 -0.301 0.000 0.831 57 D CB -0.968 39.489 40.800 -0.573 0.000 0.973 57 D HN 0.487 nan 8.370 nan 0.000 0.447 58 W N 1.031 122.278 121.300 -0.089 0.000 2.465 58 W HA 0.008 4.659 4.660 -0.014 0.000 0.268 58 W C 2.044 178.472 176.519 -0.152 0.000 1.242 58 W CA 0.836 58.112 57.345 -0.115 0.000 1.248 58 W CB -0.239 29.157 29.460 -0.107 0.000 1.118 58 W HN 0.068 nan 8.180 nan 0.000 0.587 59 D N -0.299 120.158 120.400 0.094 0.000 2.097 59 D HA -0.174 4.456 4.640 -0.017 0.000 0.197 59 D C 2.150 178.503 176.300 0.088 0.000 0.984 59 D CA 1.522 55.570 54.000 0.081 0.000 0.826 59 D CB -0.204 40.713 40.800 0.196 0.000 0.973 59 D HN -0.007 nan 8.370 nan 0.000 0.460 60 M N -0.377 119.348 119.600 0.209 0.000 2.117 60 M HA -0.130 4.340 4.480 -0.017 0.000 0.262 60 M C 2.222 178.619 176.300 0.162 0.000 1.065 60 M CA 1.041 56.556 55.300 0.358 0.000 1.114 60 M CB -0.260 32.550 32.600 0.350 0.000 1.361 60 M HN 0.115 nan 8.290 nan 0.000 0.408 61 L N -0.008 121.211 121.223 -0.008 0.000 2.017 61 L HA -0.220 4.110 4.340 -0.017 0.000 0.208 61 L C 2.397 179.190 176.870 -0.128 0.000 1.073 61 L CA 1.313 56.111 54.840 -0.071 0.000 0.745 61 L CB -0.668 41.275 42.059 -0.194 0.000 0.894 61 L HN 0.294 nan 8.230 nan 0.000 0.432 62 I N -0.023 120.425 120.570 -0.202 0.000 2.099 62 I HA -0.246 3.914 4.170 -0.017 0.000 0.239 62 I C 2.681 178.178 176.117 -1.033 0.000 1.066 62 I CA 1.670 62.694 61.300 -0.460 0.000 1.324 62 I CB -1.049 36.717 38.000 -0.391 0.000 1.037 62 I HN 0.298 nan 8.210 nan 0.000 0.401 63 G N 0.788 109.044 108.800 -0.906 0.000 2.469 63 G HA2 -0.247 3.703 3.960 -0.017 0.000 0.220 63 G HA3 -0.247 3.703 3.960 -0.017 0.000 0.220 63 G C 1.252 175.884 174.900 -0.447 0.000 1.136 63 G CA 0.719 45.178 45.100 -1.067 0.000 0.759 63 G HN 0.396 nan 8.290 nan 0.000 0.562 64 N N 1.169 119.821 118.700 -0.081 0.000 2.413 64 N HA 0.061 4.791 4.740 -0.017 0.000 0.207 64 N C 1.542 177.098 175.510 0.076 0.000 1.206 64 N CA 0.636 53.794 53.050 0.180 0.000 0.832 64 N CB 0.029 38.691 38.487 0.292 0.000 1.037 64 N HN 0.345 nan 8.380 nan 0.000 0.467 65 G N 1.902 110.586 108.800 -0.194 0.000 2.361 65 G HA2 -0.303 3.647 3.960 -0.017 0.000 0.294 65 G HA3 -0.303 3.647 3.960 -0.017 0.000 0.294 65 G C 0.850 175.819 174.900 0.116 0.000 1.004 65 G CA 0.161 45.311 45.100 0.085 0.000 0.870 65 G HN 0.351 nan 8.290 nan 0.000 0.510 66 R N -0.928 119.593 120.500 0.034 0.000 2.426 66 R HA 0.270 4.600 4.340 -0.017 0.000 0.263 66 R C 0.278 176.640 176.300 0.104 0.000 0.961 66 R CA 0.049 56.195 56.100 0.077 0.000 1.086 66 R CB 0.407 30.740 30.300 0.054 0.000 1.186 66 R HN 0.363 nan 8.270 nan 0.000 0.537 67 V N 1.110 121.096 119.914 0.119 0.000 2.483 67 V HA 0.216 4.325 4.120 -0.017 0.000 0.297 67 V C 1.140 177.347 176.094 0.188 0.000 1.027 67 V CA -0.702 61.708 62.300 0.183 0.000 0.855 67 V CB 2.534 34.486 31.823 0.215 0.000 0.995 67 V HN 0.040 nan 8.190 nan 0.000 0.424 68 K N 3.382 123.891 120.400 0.181 0.000 2.044 68 K HA 0.358 4.668 4.320 -0.017 0.000 0.204 68 K C 0.590 177.289 176.600 0.164 0.000 1.049 68 K CA 1.271 57.655 56.287 0.161 0.000 0.945 68 K CB 0.281 32.866 32.500 0.140 0.000 0.724 68 K HN 0.823 nan 8.250 nan 0.000 0.440 69 A N 0.031 122.952 122.820 0.169 0.000 2.520 69 A HA 0.451 4.761 4.320 -0.017 0.000 0.298 69 A C -2.122 175.570 177.584 0.179 0.000 1.051 69 A CA -0.618 51.514 52.037 0.158 0.000 0.690 69 A CB 0.992 20.059 19.000 0.112 0.000 1.281 69 A HN 0.251 nan 8.150 nan 0.000 0.402 70 Y N 3.501 123.796 120.300 -0.009 0.000 2.338 70 Y HA 0.614 5.153 4.550 -0.018 0.000 0.333 70 Y C -1.086 174.721 175.900 -0.156 0.000 0.968 70 Y CA -1.563 56.464 58.100 -0.123 0.000 1.123 70 Y CB 1.198 39.627 38.460 -0.052 0.000 1.165 70 Y HN 0.521 nan 8.280 nan 0.000 0.452 71 I N 5.852 126.044 120.570 -0.630 0.000 2.304 71 I HA 0.249 4.409 4.170 -0.017 0.000 0.291 71 I C -0.379 175.209 176.117 -0.881 0.000 1.018 71 I CA -0.397 60.581 61.300 -0.537 0.000 1.260 71 I CB 0.490 38.300 38.000 -0.317 0.000 1.390 71 I HN 0.667 nan 8.210 nan 0.000 0.475 72 N N 4.495 122.803 118.700 -0.653 0.000 2.314 72 N HA 0.512 5.242 4.740 -0.017 0.000 0.304 72 N C 0.453 175.784 175.510 -0.297 0.000 1.073 72 N CA -0.641 52.051 53.050 -0.597 0.000 0.822 72 N CB 1.906 40.157 38.487 -0.392 0.000 1.280 72 N HN 0.719 nan 8.380 nan 0.000 0.489 73 C N 0.908 120.065 119.300 -0.238 0.000 3.264 73 C HA 0.513 4.963 4.460 -0.017 0.000 0.555 73 C C -0.361 174.649 174.990 0.034 0.000 1.349 73 C CA -0.591 58.377 59.018 -0.083 0.000 2.522 73 C CB -0.942 26.759 27.740 -0.066 0.000 3.588 73 C HN 0.698 nan 8.230 nan 0.000 0.547 74 Y N 1.205 121.396 120.300 -0.181 0.000 2.409 74 Y HA 0.504 5.044 4.550 -0.017 0.000 0.321 74 Y C -1.681 174.063 175.900 -0.260 0.000 1.209 74 Y CA -0.108 57.890 58.100 -0.170 0.000 1.086 74 Y CB 1.185 39.578 38.460 -0.112 0.000 1.320 74 Y HN 0.186 nan 8.280 nan 0.000 0.440 75 T N 4.751 118.732 114.554 -0.956 0.000 3.008 75 T HA 0.877 5.217 4.350 -0.017 0.000 0.328 75 T C -1.070 173.129 174.700 -0.835 0.000 1.020 75 T CA -0.157 61.408 62.100 -0.893 0.000 1.043 75 T CB 0.816 68.870 68.868 -1.356 0.000 1.010 75 T HN 1.039 nan 8.240 nan 0.000 0.466 76 A N 2.805 125.270 122.820 -0.592 0.000 2.582 76 A HA 0.667 4.977 4.320 -0.017 0.000 0.297 76 A C -0.870 176.693 177.584 -0.035 0.000 1.059 76 A CA -0.898 50.963 52.037 -0.294 0.000 0.705 76 A CB 1.094 19.889 19.000 -0.342 0.000 1.279 76 A HN 0.451 nan 8.150 nan 0.000 0.404 77 N N 1.830 120.545 118.700 0.026 0.000 3.178 77 N HA 0.186 4.916 4.740 -0.017 0.000 0.300 77 N C -0.086 175.471 175.510 0.078 0.000 1.242 77 N CA 0.278 53.368 53.050 0.067 0.000 1.192 77 N CB -0.095 38.435 38.487 0.072 0.000 1.463 77 N HN 0.575 nan 8.380 nan 0.000 0.539 78 S N 0.096 115.883 115.700 0.145 0.000 3.332 78 S HA 0.088 4.548 4.470 -0.017 0.000 0.395 78 S C 1.559 176.207 174.600 0.081 0.000 1.180 78 S CA 0.788 59.092 58.200 0.173 0.000 0.985 78 S CB 0.010 63.360 63.200 0.251 0.000 0.694 78 S HN 0.757 nan 8.310 nan 0.000 0.502 79 G N 1.990 110.825 108.800 0.059 0.000 2.659 79 G HA2 -0.318 3.632 3.960 -0.017 0.000 0.212 79 G HA3 -0.318 3.632 3.960 -0.017 0.000 0.212 79 G C 0.749 175.634 174.900 -0.024 0.000 1.226 79 G CA 0.092 45.192 45.100 0.000 0.000 0.739 79 G HN 0.679 nan 8.290 nan 0.000 0.528 80 V N 1.278 121.171 119.914 -0.036 0.000 2.326 80 V HA 0.224 4.333 4.120 -0.017 0.000 0.238 80 V C 1.467 177.571 176.094 0.017 0.000 1.038 80 V CA 2.323 64.609 62.300 -0.024 0.000 1.032 80 V CB -0.289 31.513 31.823 -0.036 0.000 0.675 80 V HN 0.537 nan 8.190 nan 0.000 0.467 81 T N 0.708 115.286 114.554 0.040 0.000 2.772 81 T HA 0.286 4.626 4.350 -0.017 0.000 0.288 81 T C 0.649 175.373 174.700 0.039 0.000 0.994 81 T CA -0.392 61.738 62.100 0.049 0.000 0.951 81 T CB 1.330 70.246 68.868 0.080 0.000 0.933 81 T HN 0.105 nan 8.240 nan 0.000 0.447 82 N N 1.933 120.655 118.700 0.038 0.000 2.069 82 N HA -0.052 4.678 4.740 -0.017 0.000 0.191 82 N C 0.295 175.802 175.510 -0.005 0.000 1.031 82 N CA 0.895 53.968 53.050 0.039 0.000 0.852 82 N CB 0.109 38.624 38.487 0.046 0.000 1.018 82 N HN 0.420 nan 8.380 nan 0.000 0.423 83 V N 0.468 120.384 119.914 0.004 0.000 2.532 83 V HA 0.194 4.304 4.120 -0.017 0.000 0.294 83 V C -0.395 175.740 176.094 0.068 0.000 1.036 83 V CA -0.851 61.451 62.300 0.004 0.000 0.876 83 V CB 1.599 33.471 31.823 0.083 0.000 1.012 83 V HN -0.023 nan 8.190 nan 0.000 0.432 84 S N 4.032 119.750 115.700 0.029 0.000 2.642 84 S HA -0.010 4.450 4.470 -0.017 0.000 0.308 84 S C 1.403 176.121 174.600 0.197 0.000 1.255 84 S CA 0.165 58.431 58.200 0.110 0.000 1.057 84 S CB 0.491 63.722 63.200 0.052 0.000 0.785 84 S HN 0.746 nan 8.310 nan 0.000 0.500 85 R N 2.292 122.857 120.500 0.109 0.000 2.062 85 R HA 0.029 4.359 4.340 -0.017 0.000 0.226 85 R C 2.128 178.445 176.300 0.029 0.000 1.125 85 R CA 0.646 56.781 56.100 0.058 0.000 0.966 85 R CB -0.210 30.089 30.300 -0.002 0.000 0.861 85 R HN 0.315 nan 8.270 nan 0.000 0.433 86 R N 0.631 121.091 120.500 -0.067 0.000 2.081 86 R HA -0.100 4.230 4.340 -0.017 0.000 0.235 86 R C 1.881 178.139 176.300 -0.069 0.000 1.131 86 R CA 1.260 57.242 56.100 -0.198 0.000 0.960 86 R CB -0.967 28.998 30.300 -0.559 0.000 0.856 86 R HN 0.230 nan 8.270 nan 0.000 0.436 87 F N 2.236 122.104 119.950 -0.136 0.000 2.026 87 F HA -0.291 4.225 4.527 -0.018 0.000 0.296 87 F C 2.225 178.067 175.800 0.069 0.000 1.133 87 F CA 2.263 60.215 58.000 -0.079 0.000 1.188 87 F CB -0.436 38.505 39.000 -0.097 0.000 0.968 87 F HN 0.013 nan 8.300 nan 0.000 0.476 88 R N 0.169 120.579 120.500 -0.150 0.000 2.237 88 R HA -0.085 4.245 4.340 -0.017 0.000 0.219 88 R C 1.891 178.177 176.300 -0.023 0.000 1.080 88 R CA 1.476 57.460 56.100 -0.193 0.000 0.995 88 R CB -0.508 29.811 30.300 0.032 0.000 0.875 88 R HN 0.210 nan 8.270 nan 0.000 0.462 89 K N 0.391 120.825 120.400 0.056 0.000 2.021 89 K HA -0.021 4.289 4.320 -0.017 0.000 0.205 89 K C 1.287 177.971 176.600 0.140 0.000 1.047 89 K CA 1.245 57.591 56.287 0.099 0.000 0.943 89 K CB -0.452 32.133 32.500 0.141 0.000 0.725 89 K HN 0.231 nan 8.250 nan 0.000 0.439 90 W N 0.133 121.373 121.300 -0.100 0.000 2.363 90 W HA -0.075 4.575 4.660 -0.017 0.000 0.296 90 W C 2.096 178.565 176.519 -0.083 0.000 1.212 90 W CA 1.073 58.369 57.345 -0.082 0.000 1.260 90 W CB -0.921 28.502 29.460 -0.061 0.000 1.131 90 W HN 0.118 nan 8.180 nan 0.000 0.530 91 F N 1.254 121.194 119.950 -0.017 0.000 2.146 91 F HA -0.143 4.374 4.527 -0.018 0.000 0.298 91 F C 2.166 177.913 175.800 -0.088 0.000 1.096 91 F CA 2.018 59.954 58.000 -0.107 0.000 1.275 91 F CB -0.554 38.268 39.000 -0.296 0.000 1.008 91 F HN -0.121 nan 8.300 nan 0.000 0.480 92 E N -0.139 119.992 120.200 -0.114 0.000 2.204 92 E HA -0.162 4.177 4.350 -0.017 0.000 0.195 92 E C 2.207 178.684 176.600 -0.206 0.000 0.990 92 E CA 0.815 57.115 56.400 -0.167 0.000 0.821 92 E CB -0.266 29.407 29.700 -0.045 0.000 0.750 92 E HN 0.491 nan 8.360 nan 0.000 0.477 93 A N -0.038 122.673 122.820 -0.181 0.000 2.067 93 A HA 0.119 4.429 4.320 -0.017 0.000 0.217 93 A C 1.781 179.231 177.584 -0.224 0.000 1.156 93 A CA 1.079 52.995 52.037 -0.201 0.000 0.683 93 A CB -0.251 18.596 19.000 -0.254 0.000 0.808 93 A HN 0.352 nan 8.150 nan 0.000 0.455 94 G N -0.872 107.769 108.800 -0.266 0.000 2.132 94 G HA2 -0.214 3.736 3.960 -0.017 0.000 0.228 94 G HA3 -0.214 3.736 3.960 -0.017 0.000 0.228 94 G C 0.495 175.303 174.900 -0.154 0.000 1.000 94 G CA 0.494 45.446 45.100 -0.248 0.000 0.693 94 G HN 0.509 nan 8.290 nan 0.000 0.515 95 K N -1.004 119.319 120.400 -0.128 0.000 2.373 95 K HA 0.427 4.737 4.320 -0.017 0.000 0.202 95 K C 0.215 176.907 176.600 0.152 0.000 1.025 95 K CA -0.087 56.151 56.287 -0.082 0.000 1.115 95 K CB 0.913 33.195 32.500 -0.364 0.000 0.858 95 K HN 0.392 nan 8.250 nan 0.000 0.525 96 L N 0.495 121.827 121.223 0.182 0.000 2.436 96 L HA 0.292 4.622 4.340 -0.017 0.000 0.268 96 L C -1.020 175.999 176.870 0.247 0.000 0.974 96 L CA -0.165 54.841 54.840 0.278 0.000 0.826 96 L CB 2.184 44.447 42.059 0.341 0.000 1.291 96 L HN -0.138 nan 8.230 nan 0.000 0.406 97 T N 6.253 120.939 114.554 0.220 0.000 2.761 97 T HA 0.534 4.873 4.350 -0.017 0.000 0.296 97 T C -0.259 174.578 174.700 0.229 0.000 0.934 97 T CA 0.057 62.274 62.100 0.196 0.000 1.091 97 T CB 0.190 69.149 68.868 0.151 0.000 0.896 97 T HN 0.667 nan 8.240 nan 0.000 0.515 98 M N 2.997 122.741 119.600 0.240 0.000 2.371 98 M HA 0.553 5.023 4.480 -0.017 0.000 0.287 98 M C -1.716 174.603 176.300 0.033 0.000 1.149 98 M CA -0.769 54.629 55.300 0.162 0.000 0.929 98 M CB 2.423 35.137 32.600 0.190 0.000 1.683 98 M HN 0.450 nan 8.290 nan 0.000 0.470 99 E N 1.988 122.129 120.200 -0.097 0.000 2.207 99 E HA 0.480 4.820 4.350 -0.017 0.000 0.270 99 E C -1.836 174.569 176.600 -0.325 0.000 0.927 99 E CA -0.207 56.056 56.400 -0.227 0.000 0.799 99 E CB 1.649 31.166 29.700 -0.305 0.000 1.172 99 E HN 0.573 nan 8.360 nan 0.000 0.404 100 D N 2.480 122.652 120.400 -0.381 0.000 2.391 100 D HA 0.283 4.913 4.640 -0.017 0.000 0.245 100 D C -1.026 175.011 176.300 -0.437 0.000 1.069 100 D CA -0.148 53.657 54.000 -0.324 0.000 0.831 100 D CB 0.671 41.345 40.800 -0.210 0.000 1.204 100 D HN 0.325 nan 8.370 nan 0.000 0.503 101 Y N -0.074 120.109 120.300 -0.195 0.000 2.570 101 Y HA 0.242 4.781 4.550 -0.017 0.000 0.345 101 Y C 0.857 176.670 175.900 -0.145 0.000 1.014 101 Y CA -0.974 57.014 58.100 -0.186 0.000 1.063 101 Y CB 1.512 39.837 38.460 -0.225 0.000 1.272 101 Y HN 0.202 nan 8.280 nan 0.000 0.477 102 S N 0.550 116.293 115.700 0.072 0.000 2.579 102 S HA 0.019 4.479 4.470 -0.017 0.000 0.275 102 S C 0.994 175.610 174.600 0.027 0.000 1.345 102 S CA -0.297 57.921 58.200 0.031 0.000 1.031 102 S CB 1.212 64.424 63.200 0.021 0.000 0.892 102 S HN 0.897 nan 8.310 nan 0.000 0.529 103 Q N 0.903 120.730 119.800 0.045 0.000 2.170 103 Q HA -0.180 4.150 4.340 -0.017 0.000 0.203 103 Q C 0.968 177.060 176.000 0.152 0.000 0.976 103 Q CA 2.006 57.865 55.803 0.093 0.000 0.858 103 Q CB -0.231 28.583 28.738 0.126 0.000 0.907 103 Q HN 0.862 nan 8.270 nan 0.000 0.433 104 D N -0.170 120.291 120.400 0.101 0.000 2.104 104 D HA -0.167 4.463 4.640 -0.017 0.000 0.194 104 D C 1.975 178.316 176.300 0.068 0.000 0.994 104 D CA 1.375 55.435 54.000 0.100 0.000 0.830 104 D CB -0.332 40.499 40.800 0.053 0.000 0.959 104 D HN 0.173 nan 8.370 nan 0.000 0.452 105 V N 1.882 121.792 119.914 -0.007 0.000 2.343 105 V HA -0.213 3.897 4.120 -0.017 0.000 0.247 105 V C 2.571 178.550 176.094 -0.191 0.000 1.051 105 V CA 0.979 63.219 62.300 -0.100 0.000 1.036 105 V CB -0.275 31.458 31.823 -0.150 0.000 0.654 105 V HN 0.188 nan 8.190 nan 0.000 0.451 106 I N -0.897 119.539 120.570 -0.223 0.000 2.179 106 I HA -0.253 3.907 4.170 -0.017 0.000 0.242 106 I C 2.452 178.332 176.117 -0.395 0.000 1.088 106 I CA 2.123 63.152 61.300 -0.450 0.000 1.357 106 I CB -0.966 36.716 38.000 -0.530 0.000 1.051 106 I HN 0.315 nan 8.210 nan 0.000 0.409 107 Y N 0.222 120.514 120.300 -0.012 0.000 2.293 107 Y HA -0.176 4.364 4.550 -0.016 0.000 0.291 107 Y C 2.727 178.736 175.900 0.181 0.000 1.137 107 Y CA 1.085 59.308 58.100 0.204 0.000 1.202 107 Y CB -0.249 38.330 38.460 0.197 0.000 0.990 107 Y HN 0.078 nan 8.280 nan 0.000 0.537 108 M N -0.904 118.799 119.600 0.171 0.000 2.064 108 M HA -0.256 4.214 4.480 -0.017 0.000 0.260 108 M C 2.241 178.599 176.300 0.096 0.000 1.073 108 M CA 1.705 57.091 55.300 0.144 0.000 1.124 108 M CB -1.092 31.544 32.600 0.059 0.000 1.326 108 M HN 0.361 nan 8.290 nan 0.000 0.410 109 M N -0.911 118.655 119.600 -0.057 0.000 2.103 109 M HA -0.308 4.162 4.480 -0.017 0.000 0.255 109 M C 2.083 178.401 176.300 0.030 0.000 1.074 109 M CA 1.937 57.166 55.300 -0.118 0.000 1.090 109 M CB -0.613 31.786 32.600 -0.335 0.000 1.325 109 M HN 0.345 nan 8.290 nan 0.000 0.403 110 W N -0.414 120.859 121.300 -0.045 0.000 2.381 110 W HA -0.147 4.503 4.660 -0.017 0.000 0.301 110 W C 2.477 179.031 176.519 0.059 0.000 1.205 110 W CA 1.465 58.804 57.345 -0.010 0.000 1.285 110 W CB -1.355 28.086 29.460 -0.031 0.000 1.133 110 W HN 0.474 nan 8.180 nan 0.000 0.521 111 H N -0.305 118.902 119.070 0.228 0.000 2.293 111 H HA -0.129 4.417 4.556 -0.017 0.000 0.300 111 H C 2.142 177.513 175.328 0.072 0.000 1.082 111 H CA 1.900 58.027 56.048 0.132 0.000 1.308 111 H CB -0.017 29.817 29.762 0.120 0.000 1.375 111 H HN -0.008 nan 8.280 nan 0.000 0.495 112 A N 1.079 123.879 122.820 -0.033 0.000 1.986 112 A HA -0.175 4.135 4.320 -0.017 0.000 0.220 112 A C 2.591 180.130 177.584 -0.076 0.000 1.171 112 A CA 1.676 53.647 52.037 -0.110 0.000 0.640 112 A CB -0.913 18.048 19.000 -0.064 0.000 0.811 112 A HN 0.607 nan 8.150 nan 0.000 0.451 113 A N -0.215 122.604 122.820 -0.002 0.000 1.873 113 A HA 0.213 4.523 4.320 -0.017 0.000 0.215 113 A C 2.510 180.088 177.584 -0.010 0.000 1.186 113 A CA 1.908 53.953 52.037 0.013 0.000 0.616 113 A CB -1.050 17.997 19.000 0.079 0.000 0.823 113 A HN 1.102 nan 8.150 nan 0.000 0.442 114 A N -0.908 121.910 122.820 -0.003 0.000 1.972 114 A HA -0.006 4.304 4.320 -0.017 0.000 0.219 114 A C 1.967 179.507 177.584 -0.074 0.000 1.169 114 A CA 1.660 53.684 52.037 -0.021 0.000 0.635 114 A CB -0.414 18.600 19.000 0.024 0.000 0.810 114 A HN 0.384 nan 8.150 nan 0.000 0.446 115 L N -1.653 119.482 121.223 -0.148 0.000 2.131 115 L HA 0.169 4.499 4.340 -0.017 0.000 0.206 115 L C 1.905 178.717 176.870 -0.096 0.000 1.087 115 L CA 1.737 56.480 54.840 -0.162 0.000 0.767 115 L CB -1.034 40.866 42.059 -0.265 0.000 0.917 115 L HN 0.731 nan 8.230 nan 0.000 0.441 116 G N -1.291 107.463 108.800 -0.077 0.000 2.138 116 G HA2 -0.189 3.761 3.960 -0.017 0.000 0.193 116 G HA3 -0.189 3.761 3.960 -0.017 0.000 0.193 116 G C 0.237 175.108 174.900 -0.048 0.000 0.998 116 G CA -0.102 44.968 45.100 -0.050 0.000 0.668 116 G HN 0.196 nan 8.290 nan 0.000 0.516 117 L N -0.072 121.109 121.223 -0.069 0.000 2.439 117 L HA 0.228 4.558 4.340 -0.017 0.000 0.269 117 L C -0.277 176.577 176.870 -0.028 0.000 1.179 117 L CA -1.523 53.269 54.840 -0.080 0.000 0.828 117 L CB 0.503 42.481 42.059 -0.135 0.000 1.106 117 L HN -0.068 nan 8.230 nan 0.000 0.467 118 P HA -0.108 nan 4.420 nan 0.000 0.215 118 P C -0.546 176.919 177.300 0.274 0.000 1.157 118 P CA 1.293 64.483 63.100 0.150 0.000 0.868 118 P CB 0.203 32.062 31.700 0.264 0.000 0.788 119 F N -4.213 115.726 119.950 -0.020 0.000 2.831 119 F HA 0.598 5.114 4.527 -0.017 0.000 0.318 119 F C -2.007 173.779 175.800 -0.024 0.000 1.174 119 F CA -1.924 56.061 58.000 -0.026 0.000 0.918 119 F CB 0.391 39.380 39.000 -0.018 0.000 1.364 119 F HN -0.355 nan 8.300 nan 0.000 0.475 120 L N 3.734 124.995 121.223 0.063 0.000 2.316 120 L HA 0.721 5.051 4.340 -0.017 0.000 0.280 120 L C -2.941 173.940 176.870 0.019 0.000 1.006 120 L CA -2.102 52.694 54.840 -0.074 0.000 0.836 120 L CB 1.681 43.715 42.059 -0.043 0.000 1.221 120 L HN 0.435 nan 8.230 nan 0.000 0.418 121 P HA 0.400 nan 4.420 nan 0.000 0.297 121 P C -1.341 175.982 177.300 0.038 0.000 1.319 121 P CA -0.347 62.789 63.100 0.060 0.000 0.810 121 P CB 1.726 33.443 31.700 0.027 0.000 0.947 122 V N 0.362 120.315 119.914 0.066 0.000 2.962 122 V HA 0.627 4.737 4.120 -0.017 0.000 0.313 122 V C 0.449 176.581 176.094 0.063 0.000 1.099 122 V CA -0.774 61.553 62.300 0.045 0.000 0.971 122 V CB 1.576 33.410 31.823 0.019 0.000 1.028 122 V HN 0.456 nan 8.190 nan 0.000 0.430 123 T N 1.869 116.455 114.554 0.052 0.000 3.268 123 T HA 0.581 4.921 4.350 -0.017 0.000 0.244 123 T C -0.064 174.661 174.700 0.041 0.000 0.915 123 T CA -0.055 62.079 62.100 0.057 0.000 0.935 123 T CB -1.072 67.825 68.868 0.049 0.000 1.110 123 T HN 0.532 nan 8.240 nan 0.000 0.573 124 L N 0.229 121.471 121.223 0.031 0.000 2.333 124 L HA 0.588 4.918 4.340 -0.017 0.000 0.263 124 L C 0.815 177.680 176.870 -0.009 0.000 1.014 124 L CA -1.308 53.540 54.840 0.013 0.000 0.820 124 L CB 1.752 43.815 42.059 0.007 0.000 1.352 124 L HN 0.151 nan 8.230 nan 0.000 0.421 125 M N -1.254 118.335 119.600 -0.019 0.000 2.966 125 M HA -0.174 4.296 4.480 -0.017 0.000 0.199 125 M C 0.166 176.434 176.300 -0.054 0.000 0.610 125 M CA 0.853 56.119 55.300 -0.056 0.000 0.760 125 M CB -1.118 31.414 32.600 -0.115 0.000 2.724 125 M HN 0.801 nan 8.290 nan 0.000 0.289 126 Q N 1.821 121.626 119.800 0.009 0.000 2.394 126 Q HA 0.421 4.751 4.340 -0.017 0.000 0.248 126 Q C 1.107 177.136 176.000 0.049 0.000 0.992 126 Q CA 1.007 56.855 55.803 0.076 0.000 0.888 126 Q CB 0.795 29.602 28.738 0.116 0.000 1.257 126 Q HN 0.691 nan 8.270 nan 0.000 0.462 127 G N 1.205 110.046 108.800 0.068 0.000 2.186 127 G HA2 -0.338 3.612 3.960 -0.017 0.000 0.266 127 G HA3 -0.338 3.612 3.960 -0.017 0.000 0.266 127 G C 0.134 175.057 174.900 0.038 0.000 0.982 127 G CA 0.845 45.973 45.100 0.046 0.000 0.670 127 G HN 1.260 nan 8.290 nan 0.000 0.533 128 S N -1.584 114.135 115.700 0.032 0.000 2.648 128 S HA 0.704 5.164 4.470 -0.017 0.000 0.305 128 S C 1.453 176.068 174.600 0.025 0.000 1.094 128 S CA 0.434 58.646 58.200 0.020 0.000 0.983 128 S CB 1.821 65.022 63.200 0.001 0.000 1.101 128 S HN 1.318 nan 8.310 nan 0.000 0.514 129 G N 0.383 109.198 108.800 0.026 0.000 2.559 129 G HA2 0.014 3.964 3.960 -0.017 0.000 0.216 129 G HA3 0.014 3.964 3.960 -0.017 0.000 0.216 129 G C 0.962 175.873 174.900 0.018 0.000 1.126 129 G CA 0.249 45.372 45.100 0.038 0.000 0.778 129 G HN 0.677 nan 8.290 nan 0.000 0.543 130 L N 0.938 122.146 121.223 -0.025 0.000 2.456 130 L HA 0.029 4.359 4.340 -0.017 0.000 0.224 130 L C 2.828 179.602 176.870 -0.160 0.000 1.148 130 L CA 1.523 56.312 54.840 -0.085 0.000 0.825 130 L CB 0.004 42.011 42.059 -0.087 0.000 0.937 130 L HN 0.400 nan 8.230 nan 0.000 0.450 131 T N -7.472 107.010 114.554 -0.121 0.000 2.964 131 T HA 0.059 4.399 4.350 -0.017 0.000 0.249 131 T C 1.184 176.013 174.700 0.214 0.000 1.000 131 T CA -0.050 61.922 62.100 -0.213 0.000 0.992 131 T CB -0.005 68.651 68.868 -0.353 0.000 1.087 131 T HN -0.014 nan 8.240 nan 0.000 0.489 132 D N 1.789 122.294 120.400 0.174 0.000 2.363 132 D HA 0.134 4.764 4.640 -0.017 0.000 0.220 132 D C 0.271 176.706 176.300 0.225 0.000 0.994 132 D CA 0.686 54.813 54.000 0.211 0.000 0.890 132 D CB 0.163 41.045 40.800 0.136 0.000 0.906 132 D HN 0.447 nan 8.370 nan 0.000 0.530 133 E N -0.151 120.198 120.200 0.248 0.000 2.263 133 E HA 0.177 4.517 4.350 -0.017 0.000 0.268 133 E C -1.012 175.805 176.600 0.362 0.000 0.884 133 E CA -0.616 55.936 56.400 0.253 0.000 0.766 133 E CB 1.128 30.911 29.700 0.137 0.000 1.196 133 E HN -0.007 nan 8.360 nan 0.000 0.416 134 W N 1.246 122.560 121.300 0.024 0.000 2.433 134 W HA 0.443 5.093 4.660 -0.017 0.000 0.315 134 W C 1.345 177.858 176.519 -0.010 0.000 1.087 134 W CA -0.590 56.752 57.345 -0.005 0.000 1.205 134 W CB 1.413 30.875 29.460 0.003 0.000 1.288 134 W HN 0.749 nan 8.180 nan 0.000 0.504 135 G N 2.582 111.465 108.800 0.139 0.000 2.404 135 G HA2 -0.028 3.922 3.960 -0.017 0.000 0.213 135 G HA3 -0.028 3.922 3.960 -0.017 0.000 0.213 135 G C 0.306 175.301 174.900 0.159 0.000 1.189 135 G CA 0.250 45.420 45.100 0.117 0.000 0.796 135 G HN 0.389 nan 8.290 nan 0.000 0.532 136 I N 2.444 123.100 120.570 0.144 0.000 2.307 136 I HA 0.245 4.405 4.170 -0.017 0.000 0.289 136 I C 0.402 176.689 176.117 0.282 0.000 1.021 136 I CA -0.659 60.739 61.300 0.163 0.000 1.224 136 I CB 1.589 39.656 38.000 0.111 0.000 1.376 136 I HN 0.131 nan 8.210 nan 0.000 0.470 137 S N 4.507 120.337 115.700 0.217 0.000 2.589 137 S HA 0.051 4.511 4.470 -0.017 0.000 0.265 137 S C 1.121 175.836 174.600 0.191 0.000 1.342 137 S CA -0.530 57.776 58.200 0.177 0.000 1.005 137 S CB 1.396 64.618 63.200 0.036 0.000 0.909 137 S HN 0.731 nan 8.310 nan 0.000 0.555 138 K N 1.041 121.468 120.400 0.045 0.000 2.103 138 K HA -0.187 4.123 4.320 -0.017 0.000 0.207 138 K C 1.991 178.617 176.600 0.043 0.000 1.048 138 K CA 2.204 58.532 56.287 0.068 0.000 0.930 138 K CB -0.623 31.785 32.500 -0.153 0.000 0.716 138 K HN 0.840 nan 8.250 nan 0.000 0.444 139 E N -0.436 119.762 120.200 -0.003 0.000 2.077 139 E HA -0.139 4.201 4.350 -0.017 0.000 0.193 139 E C 1.693 178.312 176.600 0.032 0.000 0.989 139 E CA 1.462 57.864 56.400 0.003 0.000 0.800 139 E CB 0.074 29.764 29.700 -0.017 0.000 0.746 139 E HN 0.172 nan 8.360 nan 0.000 0.452 140 V N 0.669 120.615 119.914 0.052 0.000 2.488 140 V HA -0.136 3.974 4.120 -0.017 0.000 0.246 140 V C 2.333 178.474 176.094 0.079 0.000 1.046 140 V CA 1.550 63.888 62.300 0.063 0.000 1.053 140 V CB -0.415 31.450 31.823 0.070 0.000 0.679 140 V HN 0.215 nan 8.190 nan 0.000 0.458 141 R N 0.115 120.678 120.500 0.105 0.000 2.105 141 R HA -0.168 4.162 4.340 -0.017 0.000 0.239 141 R C 2.374 178.724 176.300 0.084 0.000 1.135 141 R CA 1.437 57.602 56.100 0.109 0.000 0.967 141 R CB -0.291 30.102 30.300 0.155 0.000 0.861 141 R HN 0.431 nan 8.270 nan 0.000 0.442 142 K N -0.257 120.185 120.400 0.071 0.000 2.209 142 K HA -0.102 4.208 4.320 -0.017 0.000 0.204 142 K C 1.769 178.396 176.600 0.045 0.000 1.048 142 K CA 1.700 58.018 56.287 0.052 0.000 0.940 142 K CB 0.046 32.568 32.500 0.036 0.000 0.729 142 K HN 0.334 nan 8.250 nan 0.000 0.451 143 T N -1.746 112.837 114.554 0.047 0.000 3.107 143 T HA 0.204 4.544 4.350 -0.017 0.000 0.249 143 T C 0.565 175.297 174.700 0.053 0.000 1.096 143 T CA -0.196 61.931 62.100 0.044 0.000 1.012 143 T CB 0.056 68.947 68.868 0.039 0.000 0.977 143 T HN -0.084 nan 8.240 nan 0.000 0.527 144 L N 2.020 123.281 121.223 0.062 0.000 2.295 144 L HA 0.528 4.858 4.340 -0.017 0.000 0.285 144 L C -0.310 176.605 176.870 0.074 0.000 1.035 144 L CA -0.988 53.895 54.840 0.072 0.000 0.806 144 L CB 1.479 43.588 42.059 0.082 0.000 1.214 144 L HN 0.093 nan 8.230 nan 0.000 0.426 145 D N 3.904 124.351 120.400 0.078 0.000 2.302 145 D HA 0.162 4.792 4.640 -0.017 0.000 0.248 145 D C 0.261 176.622 176.300 0.103 0.000 1.094 145 D CA 0.129 54.177 54.000 0.081 0.000 0.897 145 D CB 0.740 41.587 40.800 0.078 0.000 1.200 145 D HN 0.334 nan 8.370 nan 0.000 0.429 146 K N 0.476 120.941 120.400 0.109 0.000 3.512 146 K HA -0.100 4.210 4.320 -0.017 0.000 0.309 146 K C -0.845 175.851 176.600 0.159 0.000 1.350 146 K CA 0.435 56.811 56.287 0.149 0.000 0.960 146 K CB -2.176 30.442 32.500 0.197 0.000 1.290 146 K HN 0.261 nan 8.250 nan 0.000 0.454 147 V N 1.641 121.624 119.914 0.115 0.000 2.531 147 V HA 0.298 4.408 4.120 -0.017 0.000 0.301 147 V C -2.098 174.042 176.094 0.076 0.000 1.034 147 V CA -1.715 60.646 62.300 0.101 0.000 0.865 147 V CB 1.986 33.865 31.823 0.093 0.000 0.995 147 V HN -0.117 nan 8.190 nan 0.000 0.424 148 P HA 0.054 nan 4.420 nan 0.000 0.266 148 P C 0.098 177.431 177.300 0.055 0.000 1.193 148 P CA 0.167 63.291 63.100 0.040 0.000 0.770 148 P CB 0.616 32.328 31.700 0.019 0.000 0.836 149 D N 0.001 120.435 120.400 0.057 0.000 2.277 149 D HA -0.029 4.601 4.640 -0.017 0.000 0.208 149 D C -0.046 176.349 176.300 0.158 0.000 0.962 149 D CA 1.445 55.501 54.000 0.093 0.000 0.865 149 D CB 0.049 40.888 40.800 0.065 0.000 0.939 149 D HN 0.391 nan 8.370 nan 0.000 0.510 150 D N -0.093 120.356 120.400 0.082 0.000 2.505 150 D HA 0.057 4.687 4.640 -0.017 0.000 0.249 150 D C 0.884 177.023 176.300 -0.268 0.000 1.082 150 D CA -0.381 53.643 54.000 0.040 0.000 0.839 150 D CB 2.729 43.551 40.800 0.036 0.000 1.317 150 D HN -0.142 nan 8.370 nan 0.000 0.497 151 K N 2.372 122.224 120.400 -0.912 0.000 2.026 151 K HA -0.118 4.192 4.320 -0.017 0.000 0.208 151 K C 0.287 176.766 176.600 -0.202 0.000 1.048 151 K CA 1.436 57.290 56.287 -0.721 0.000 0.929 151 K CB 0.234 31.838 32.500 -1.494 0.000 0.713 151 K HN 0.468 nan 8.250 nan 0.000 0.439 152 F N -2.114 117.571 119.950 -0.440 0.000 2.831 152 F HA 0.582 5.099 4.527 -0.017 0.000 0.318 152 F C -1.948 173.774 175.800 -0.129 0.000 1.174 152 F CA -1.344 56.530 58.000 -0.209 0.000 0.918 152 F CB 1.274 40.146 39.000 -0.213 0.000 1.364 152 F HN -0.357 nan 8.300 nan 0.000 0.475 153 K N 0.924 121.232 120.400 -0.154 0.000 2.565 153 K HA 0.402 4.712 4.320 -0.017 0.000 0.251 153 K C -2.196 174.454 176.600 0.083 0.000 0.956 153 K CA -0.649 55.519 56.287 -0.199 0.000 0.809 153 K CB 1.623 34.050 32.500 -0.121 0.000 1.267 153 K HN 0.602 nan 8.250 nan 0.000 0.438 154 Y N 4.059 124.470 120.300 0.184 0.000 2.402 154 Y HA 0.291 4.831 4.550 -0.016 0.000 0.333 154 Y C 0.552 176.518 175.900 0.110 0.000 1.076 154 Y CA -0.412 57.820 58.100 0.220 0.000 1.299 154 Y CB 0.329 38.923 38.460 0.223 0.000 1.197 154 Y HN 0.391 nan 8.280 nan 0.000 0.517 155 I N -0.708 120.034 120.570 0.288 0.000 2.828 155 I HA 0.618 4.777 4.170 -0.017 0.000 0.302 155 I C -1.017 175.180 176.117 0.133 0.000 1.101 155 I CA -1.363 60.033 61.300 0.160 0.000 1.031 155 I CB 2.284 40.358 38.000 0.123 0.000 1.231 155 I HN 0.269 nan 8.210 nan 0.000 0.427 156 D N 2.788 123.234 120.400 0.076 0.000 2.382 156 D HA 0.108 4.738 4.640 -0.017 0.000 0.240 156 D C -0.248 176.076 176.300 0.040 0.000 1.146 156 D CA 0.167 54.195 54.000 0.046 0.000 0.897 156 D CB 0.391 41.199 40.800 0.013 0.000 1.197 156 D HN 0.521 nan 8.370 nan 0.000 0.432 157 N N 1.675 120.395 118.700 0.033 0.000 2.406 157 N HA 0.111 4.841 4.740 -0.017 0.000 0.251 157 N C -1.783 173.692 175.510 -0.059 0.000 1.069 157 N CA -2.135 50.933 53.050 0.030 0.000 0.947 157 N CB 1.091 39.622 38.487 0.074 0.000 1.111 157 N HN 0.106 nan 8.380 nan 0.000 0.497 158 P HA -0.126 nan 4.420 nan 0.000 0.220 158 P C 0.154 177.126 177.300 -0.548 0.000 1.144 158 P CA 1.324 64.138 63.100 -0.476 0.000 0.800 158 P CB 0.012 31.258 31.700 -0.756 0.000 0.772 159 F N -0.980 118.988 119.950 0.030 0.000 2.706 159 F HA 0.362 4.879 4.527 -0.017 0.000 0.313 159 F C 1.222 177.034 175.800 0.020 0.000 1.096 159 F CA -0.228 57.785 58.000 0.022 0.000 1.219 159 F CB 0.348 39.359 39.000 0.018 0.000 1.051 159 F HN -0.263 nan 8.300 nan 0.000 0.568 160 K N 2.513 123.003 120.400 0.151 0.000 2.753 160 K HA 0.268 4.578 4.320 -0.017 0.000 0.185 160 K C -2.764 173.871 176.600 0.057 0.000 1.071 160 K CA -2.106 54.243 56.287 0.103 0.000 0.999 160 K CB 0.936 33.497 32.500 0.101 0.000 1.244 160 K HN -0.213 nan 8.250 nan 0.000 0.594 161 P HA -0.075 nan 4.420 nan 0.000 0.266 161 P C 0.690 178.003 177.300 0.021 0.000 1.186 161 P CA 1.334 64.448 63.100 0.024 0.000 0.767 161 P CB 0.824 32.538 31.700 0.023 0.000 0.820 162 G N 1.061 109.868 108.800 0.012 0.000 2.245 162 G HA2 -0.280 3.670 3.960 -0.017 0.000 0.264 162 G HA3 -0.280 3.670 3.960 -0.017 0.000 0.264 162 G C 0.110 175.014 174.900 0.006 0.000 0.985 162 G CA 0.587 45.692 45.100 0.007 0.000 0.625 162 G HN 0.776 nan 8.290 nan 0.000 0.536 163 E N 0.690 120.900 120.200 0.016 0.000 2.179 163 E HA 0.645 4.985 4.350 -0.017 0.000 0.275 163 E C -0.107 176.510 176.600 0.028 0.000 0.945 163 E CA -0.863 55.549 56.400 0.020 0.000 0.792 163 E CB 0.696 30.417 29.700 0.034 0.000 1.125 163 E HN 0.297 nan 8.360 nan 0.000 0.397 164 K N 2.297 122.712 120.400 0.025 0.000 2.328 164 K HA 0.486 4.796 4.320 -0.017 0.000 0.246 164 K C -0.719 175.940 176.600 0.099 0.000 0.955 164 K CA -0.969 55.352 56.287 0.057 0.000 0.817 164 K CB 2.265 34.779 32.500 0.024 0.000 1.208 164 K HN 0.447 nan 8.250 nan 0.000 0.432 165 V N -1.698 118.317 119.914 0.168 0.000 3.158 165 V HA 0.596 4.706 4.120 -0.017 0.000 0.315 165 V C -0.812 175.472 176.094 0.316 0.000 1.148 165 V CA -0.806 61.613 62.300 0.198 0.000 1.042 165 V CB 2.016 33.932 31.823 0.155 0.000 1.101 165 V HN 0.419 nan 8.190 nan 0.000 0.448 166 V N 2.421 122.495 119.914 0.268 0.000 2.370 166 V HA 0.770 4.880 4.120 -0.017 0.000 0.279 166 V C 0.684 176.909 176.094 0.218 0.000 1.029 166 V CA 0.251 62.702 62.300 0.251 0.000 0.870 166 V CB 0.812 32.678 31.823 0.073 0.000 0.984 166 V HN 1.332 nan 8.190 nan 0.000 0.451 167 A N 5.273 128.245 122.820 0.254 0.000 2.301 167 A HA 0.822 5.132 4.320 -0.017 0.000 0.312 167 A C -0.636 177.069 177.584 0.201 0.000 1.182 167 A CA -0.447 51.763 52.037 0.288 0.000 0.826 167 A CB 1.250 20.384 19.000 0.222 0.000 1.134 167 A HN 0.641 nan 8.150 nan 0.000 0.501 168 V N 4.068 124.095 119.914 0.189 0.000 2.656 168 V HA 0.403 4.512 4.120 -0.017 0.000 0.307 168 V C -2.473 173.651 176.094 0.050 0.000 1.051 168 V CA -1.703 60.628 62.300 0.050 0.000 0.893 168 V CB 2.204 33.971 31.823 -0.094 0.000 0.999 168 V HN 0.809 nan 8.190 nan 0.000 0.426 169 P HA 0.149 nan 4.420 nan 0.000 0.271 169 P C -0.546 176.731 177.300 -0.038 0.000 1.220 169 P CA -0.037 63.061 63.100 -0.003 0.000 0.768 169 P CB 0.560 32.245 31.700 -0.025 0.000 0.848 170 V N 6.767 126.682 119.914 0.002 0.000 2.508 170 V HA 0.165 4.275 4.120 -0.017 0.000 0.281 170 V C -1.378 174.687 176.094 -0.049 0.000 1.041 170 V CA -1.126 61.158 62.300 -0.027 0.000 1.016 170 V CB 0.338 32.164 31.823 0.004 0.000 0.984 170 V HN 0.634 nan 8.190 nan 0.000 0.478 171 P HA 0.207 nan 4.420 nan 0.000 0.275 171 P C -1.079 176.127 177.300 -0.157 0.000 1.228 171 P CA -0.485 62.542 63.100 -0.122 0.000 0.786 171 P CB 0.815 32.459 31.700 -0.093 0.000 0.927 172 Q N 1.086 120.708 119.800 -0.296 0.000 2.425 172 Q HA 0.364 4.694 4.340 -0.017 0.000 0.254 172 Q C -0.687 175.097 176.000 -0.360 0.000 1.032 172 Q CA -0.821 54.850 55.803 -0.221 0.000 0.798 172 Q CB 1.538 30.201 28.738 -0.125 0.000 1.210 172 Q HN 0.240 nan 8.270 nan 0.000 0.491 173 V N 3.321 123.146 119.914 -0.149 0.000 2.406 173 V HA 0.017 4.127 4.120 -0.017 0.000 0.272 173 V C 0.628 176.799 176.094 0.128 0.000 1.043 173 V CA -0.138 62.195 62.300 0.054 0.000 0.915 173 V CB 1.101 33.055 31.823 0.218 0.000 0.988 173 V HN 0.736 nan 8.190 nan 0.000 0.466 174 D N 3.028 123.562 120.400 0.222 0.000 2.091 174 D HA -0.008 4.622 4.640 -0.017 0.000 0.199 174 D C 0.496 176.970 176.300 0.291 0.000 0.980 174 D CA 1.383 55.534 54.000 0.252 0.000 0.831 174 D CB 0.374 41.351 40.800 0.296 0.000 0.987 174 D HN 0.422 nan 8.370 nan 0.000 0.460 175 V N 0.063 120.141 119.914 0.274 0.000 2.680 175 V HA 0.722 4.832 4.120 -0.017 0.000 0.309 175 V C -0.394 175.798 176.094 0.164 0.000 1.052 175 V CA -1.179 61.258 62.300 0.228 0.000 0.908 175 V CB 1.902 33.839 31.823 0.190 0.000 1.001 175 V HN 0.144 nan 8.190 nan 0.000 0.431 176 A N 4.800 127.678 122.820 0.097 0.000 2.330 176 A HA 0.928 5.238 4.320 -0.017 0.000 0.313 176 A C -0.935 176.652 177.584 0.004 0.000 1.124 176 A CA -0.480 51.580 52.037 0.037 0.000 0.774 176 A CB 0.859 19.851 19.000 -0.014 0.000 1.198 176 A HN 0.790 nan 8.150 nan 0.000 0.465 177 I N 4.142 124.707 120.570 -0.009 0.000 2.410 177 I HA 0.489 4.649 4.170 -0.017 0.000 0.286 177 I C -0.377 175.717 176.117 -0.040 0.000 1.009 177 I CA -0.386 60.896 61.300 -0.030 0.000 1.111 177 I CB 1.455 39.431 38.000 -0.040 0.000 1.262 177 I HN 0.719 nan 8.210 nan 0.000 0.443 178 I N 2.069 122.617 120.570 -0.038 0.000 2.828 178 I HA 0.587 4.746 4.170 -0.017 0.000 0.302 178 I C -1.359 174.757 176.117 -0.001 0.000 1.101 178 I CA -0.777 60.510 61.300 -0.022 0.000 1.031 178 I CB 2.373 40.347 38.000 -0.042 0.000 1.231 178 I HN 0.500 nan 8.210 nan 0.000 0.427 179 H N 3.602 122.636 119.070 -0.060 0.000 2.481 179 H HA 0.862 5.407 4.556 -0.018 0.000 0.333 179 H C -1.022 174.254 175.328 -0.086 0.000 1.066 179 H CA -0.066 55.939 56.048 -0.071 0.000 1.209 179 H CB 1.651 31.381 29.762 -0.053 0.000 1.445 179 H HN 0.983 nan 8.280 nan 0.000 0.488 180 A N 3.575 125.977 122.820 -0.697 0.000 2.485 180 A HA 0.326 4.636 4.320 -0.017 0.000 0.292 180 A C 0.249 177.448 177.584 -0.641 0.000 1.147 180 A CA -0.741 50.990 52.037 -0.511 0.000 0.750 180 A CB 1.627 20.430 19.000 -0.329 0.000 1.331 180 A HN 0.778 nan 8.150 nan 0.000 0.419 181 Q N -0.294 119.113 119.800 -0.654 0.000 2.187 181 Q HA 0.077 4.407 4.340 -0.017 0.000 0.199 181 Q C -0.094 175.578 176.000 -0.547 0.000 0.957 181 Q CA 1.435 56.751 55.803 -0.811 0.000 0.857 181 Q CB 0.119 27.827 28.738 -1.717 0.000 0.929 181 Q HN 0.706 nan 8.270 nan 0.000 0.453 182 Q N -1.567 117.997 119.800 -0.394 0.000 2.377 182 Q HA 0.786 5.116 4.340 -0.017 0.000 0.279 182 Q C -1.708 174.214 176.000 -0.130 0.000 1.049 182 Q CA -0.770 54.926 55.803 -0.177 0.000 0.825 182 Q CB 2.575 31.295 28.738 -0.030 0.000 1.401 182 Q HN 0.114 nan 8.270 nan 0.000 0.404 183 A N 0.753 123.521 122.820 -0.086 0.000 2.606 183 A HA 0.815 5.124 4.320 -0.017 0.000 0.293 183 A C -1.032 176.529 177.584 -0.038 0.000 1.082 183 A CA -0.651 51.345 52.037 -0.069 0.000 0.685 183 A CB 1.585 20.530 19.000 -0.091 0.000 1.284 183 A HN 0.679 nan 8.150 nan 0.000 0.408 184 S N 0.469 116.152 115.700 -0.029 0.000 2.722 184 S HA 0.673 5.133 4.470 -0.017 0.000 0.292 184 S C -2.346 172.244 174.600 -0.016 0.000 1.135 184 S CA -1.399 56.792 58.200 -0.015 0.000 1.003 184 S CB 1.184 64.379 63.200 -0.009 0.000 1.067 184 S HN 0.340 nan 8.310 nan 0.000 0.546 185 P HA -0.038 nan 4.420 nan 0.000 0.226 185 P C 0.391 177.688 177.300 -0.005 0.000 1.153 185 P CA 1.057 64.155 63.100 -0.004 0.000 0.777 185 P CB -0.166 31.536 31.700 0.003 0.000 0.794 186 D N -2.185 118.210 120.400 -0.007 0.000 2.328 186 D HA 0.127 4.757 4.640 -0.017 0.000 0.221 186 D C 1.383 177.672 176.300 -0.018 0.000 1.072 186 D CA 0.386 54.381 54.000 -0.008 0.000 0.850 186 D CB -0.788 40.009 40.800 -0.005 0.000 0.922 186 D HN 0.155 nan 8.370 nan 0.000 0.516 187 G N -0.527 108.257 108.800 -0.026 0.000 2.176 187 G HA2 -0.255 3.695 3.960 -0.017 0.000 0.232 187 G HA3 -0.255 3.695 3.960 -0.017 0.000 0.232 187 G C 0.370 175.245 174.900 -0.041 0.000 0.986 187 G CA 0.121 45.198 45.100 -0.039 0.000 0.643 187 G HN 0.434 nan 8.290 nan 0.000 0.522 188 T N 1.239 115.774 114.554 -0.031 0.000 2.853 188 T HA 0.453 4.793 4.350 -0.017 0.000 0.298 188 T C 0.317 174.994 174.700 -0.039 0.000 0.978 188 T CA 0.209 62.291 62.100 -0.029 0.000 1.152 188 T CB 2.323 71.180 68.868 -0.018 0.000 0.914 188 T HN 0.541 nan 8.240 nan 0.000 0.539 189 V N 4.719 124.606 119.914 -0.046 0.000 2.495 189 V HA 0.477 4.587 4.120 -0.017 0.000 0.298 189 V C 0.276 176.340 176.094 -0.051 0.000 1.031 189 V CA -0.896 61.365 62.300 -0.065 0.000 0.871 189 V CB 1.797 33.571 31.823 -0.082 0.000 0.988 189 V HN 0.722 nan 8.190 nan 0.000 0.432 190 R N 4.345 124.809 120.500 -0.060 0.000 2.337 190 R HA 0.623 4.953 4.340 -0.017 0.000 0.319 190 R C -1.147 175.091 176.300 -0.103 0.000 0.954 190 R CA -0.404 55.690 56.100 -0.010 0.000 0.840 190 R CB 1.245 31.597 30.300 0.088 0.000 1.164 190 R HN 0.649 nan 8.270 nan 0.000 0.472 191 I N 4.564 125.098 120.570 -0.059 0.000 2.359 191 I HA 0.257 4.417 4.170 -0.017 0.000 0.284 191 I C -0.364 175.776 176.117 0.038 0.000 1.018 191 I CA -0.788 60.443 61.300 -0.115 0.000 1.173 191 I CB 0.749 38.687 38.000 -0.104 0.000 1.326 191 I HN 0.326 nan 8.210 nan 0.000 0.462 192 W N 5.402 126.645 121.300 -0.094 0.000 2.190 192 W HA 0.524 5.175 4.660 -0.015 0.000 0.330 192 W C 0.957 177.256 176.519 -0.366 0.000 1.299 192 W CA -0.092 57.177 57.345 -0.127 0.000 1.215 192 W CB -0.411 29.090 29.460 0.068 0.000 1.147 192 W HN 0.761 nan 8.180 nan 0.000 0.563 193 G N 0.949 109.466 108.800 -0.471 0.000 2.782 193 G HA2 0.125 4.075 3.960 -0.017 0.000 0.228 193 G HA3 0.125 4.075 3.960 -0.017 0.000 0.228 193 G C 0.182 174.779 174.900 -0.504 0.000 1.372 193 G CA -0.608 43.965 45.100 -0.878 0.000 0.862 193 G HN 0.952 nan 8.290 nan 0.000 0.547 194 G N -0.779 107.691 108.800 -0.550 0.000 2.484 194 G HA2 0.437 4.387 3.960 -0.017 0.000 0.235 194 G HA3 0.437 4.387 3.960 -0.017 0.000 0.235 194 G C 0.713 175.161 174.900 -0.753 0.000 1.282 194 G CA 0.658 45.376 45.100 -0.637 0.000 0.857 194 G HN 0.812 nan 8.290 nan 0.000 0.571 195 K N 0.575 120.623 120.400 -0.586 0.000 2.354 195 K HA 0.295 4.605 4.320 -0.017 0.000 0.194 195 K C 0.586 177.058 176.600 -0.214 0.000 1.045 195 K CA -0.245 55.832 56.287 -0.350 0.000 1.026 195 K CB -0.056 32.342 32.500 -0.171 0.000 0.866 195 K HN 0.515 nan 8.250 nan 0.000 0.530 196 F N 0.418 120.374 119.950 0.010 0.000 2.182 196 F HA -0.433 4.083 4.527 -0.018 0.000 0.318 196 F C 1.556 177.446 175.800 0.150 0.000 0.142 196 F CA 1.494 59.558 58.000 0.107 0.000 0.912 196 F CB -1.247 37.894 39.000 0.235 0.000 4.133 196 F HN 0.165 nan 8.300 nan 0.000 0.138 197 Q N 1.193 121.286 119.800 0.489 0.000 2.444 197 Q HA 0.017 4.347 4.340 -0.017 0.000 0.206 197 Q C 0.861 176.829 176.000 -0.052 0.000 0.948 197 Q CA 1.391 57.310 55.803 0.193 0.000 0.946 197 Q CB -0.406 28.283 28.738 -0.083 0.000 1.027 197 Q HN 0.763 nan 8.270 nan 0.000 0.513 198 D N 1.494 121.911 120.400 0.028 0.000 2.149 198 D HA -0.154 4.476 4.640 -0.017 0.000 0.194 198 D C 1.906 178.165 176.300 -0.068 0.000 1.001 198 D CA 1.629 55.606 54.000 -0.038 0.000 0.849 198 D CB -0.018 40.794 40.800 0.020 0.000 0.939 198 D HN 0.173 nan 8.370 nan 0.000 0.449 199 V N 0.801 120.690 119.914 -0.042 0.000 2.488 199 V HA -0.150 3.960 4.120 -0.017 0.000 0.246 199 V C 1.771 177.849 176.094 -0.027 0.000 1.046 199 V CA 1.392 63.670 62.300 -0.036 0.000 1.053 199 V CB -0.357 31.451 31.823 -0.025 0.000 0.679 199 V HN 0.070 nan 8.190 nan 0.000 0.458 200 D N 0.854 121.249 120.400 -0.008 0.000 2.087 200 D HA -0.161 4.469 4.640 -0.017 0.000 0.192 200 D C 2.054 178.314 176.300 -0.067 0.000 0.993 200 D CA 2.048 56.062 54.000 0.023 0.000 0.828 200 D CB -0.372 40.487 40.800 0.100 0.000 0.968 200 D HN 0.583 nan 8.370 nan 0.000 0.448 201 I N -1.657 118.786 120.570 -0.212 0.000 2.700 201 I HA -0.058 4.101 4.170 -0.017 0.000 0.261 201 I C 1.846 177.891 176.117 -0.121 0.000 1.219 201 I CA 1.227 62.375 61.300 -0.253 0.000 1.463 201 I CB -0.178 37.508 38.000 -0.522 0.000 1.092 201 I HN -0.148 nan 8.210 nan 0.000 0.452 202 A N 0.756 123.519 122.820 -0.095 0.000 2.195 202 A HA 0.013 4.323 4.320 -0.017 0.000 0.210 202 A C 2.261 179.814 177.584 -0.052 0.000 1.165 202 A CA 0.790 52.786 52.037 -0.067 0.000 0.806 202 A CB -0.335 18.625 19.000 -0.067 0.000 0.847 202 A HN 0.622 nan 8.150 nan 0.000 0.482 203 E N -0.269 119.906 120.200 -0.043 0.000 2.127 203 E HA 0.162 4.501 4.350 -0.017 0.000 0.191 203 E C 2.019 178.601 176.600 -0.029 0.000 0.964 203 E CA 0.721 57.102 56.400 -0.032 0.000 0.832 203 E CB -0.109 29.580 29.700 -0.018 0.000 0.790 203 E HN 0.424 nan 8.360 nan 0.000 0.465 204 A N 1.849 124.657 122.820 -0.019 0.000 1.832 204 A HA 0.211 4.521 4.320 -0.017 0.000 0.214 204 A C 1.457 179.037 177.584 -0.007 0.000 1.200 204 A CA 0.880 52.915 52.037 -0.003 0.000 0.610 204 A CB -1.080 17.941 19.000 0.035 0.000 0.842 204 A HN 0.380 nan 8.150 nan 0.000 0.444 205 A N -0.376 122.446 122.820 0.004 0.000 2.609 205 A HA 0.122 4.432 4.320 -0.017 0.000 0.232 205 A C 1.323 178.889 177.584 -0.030 0.000 1.041 205 A CA 0.857 52.907 52.037 0.022 0.000 0.753 205 A CB -0.012 19.016 19.000 0.047 0.000 0.966 205 A HN 0.598 nan 8.150 nan 0.000 0.510 206 K N 0.880 121.253 120.400 -0.045 0.000 2.057 206 K HA -0.076 4.234 4.320 -0.017 0.000 0.206 206 K C -0.615 175.747 176.600 -0.396 0.000 1.050 206 K CA 1.161 57.317 56.287 -0.220 0.000 0.935 206 K CB -0.121 32.239 32.500 -0.234 0.000 0.715 206 K HN 0.704 nan 8.250 nan 0.000 0.439 207 Y N -0.143 120.192 120.300 0.059 0.000 2.393 207 Y HA 0.311 4.861 4.550 -0.001 0.000 0.341 207 Y C -0.633 175.239 175.900 -0.046 0.000 0.988 207 Y CA -0.781 57.333 58.100 0.023 0.000 1.078 207 Y CB 2.442 40.992 38.460 0.151 0.000 1.203 207 Y HN -0.228 nan 8.280 nan 0.000 0.453 208 T N 4.931 119.483 114.554 -0.004 0.000 2.841 208 T HA 0.612 4.952 4.350 -0.017 0.000 0.285 208 T C -0.651 173.966 174.700 -0.137 0.000 0.991 208 T CA -0.530 61.535 62.100 -0.057 0.000 0.966 208 T CB 0.593 69.420 68.868 -0.068 0.000 0.962 208 T HN 0.356 nan 8.240 nan 0.000 0.438 209 I N 2.781 123.295 120.570 -0.093 0.000 2.378 209 I HA 0.540 4.700 4.170 -0.017 0.000 0.291 209 I C -0.394 175.677 176.117 -0.076 0.000 0.992 209 I CA -1.105 60.134 61.300 -0.102 0.000 1.154 209 I CB 1.893 39.861 38.000 -0.052 0.000 1.315 209 I HN 0.252 nan 8.210 nan 0.000 0.448 210 V N 6.522 126.386 119.914 -0.084 0.000 2.350 210 V HA 0.444 4.554 4.120 -0.017 0.000 0.285 210 V C 0.102 176.148 176.094 -0.079 0.000 1.014 210 V CA -0.169 62.079 62.300 -0.086 0.000 0.831 210 V CB 1.803 33.565 31.823 -0.102 0.000 1.000 210 V HN 0.861 nan 8.190 nan 0.000 0.433 211 T N 4.128 118.649 114.554 -0.054 0.000 2.806 211 T HA 0.634 4.974 4.350 -0.017 0.000 0.290 211 T C -0.114 174.478 174.700 -0.181 0.000 0.966 211 T CA -0.434 61.659 62.100 -0.011 0.000 1.060 211 T CB 0.830 69.778 68.868 0.133 0.000 0.927 211 T HN 1.111 nan 8.240 nan 0.000 0.485 212 C N 2.253 121.452 119.300 -0.169 0.000 2.802 212 C HA 0.662 5.111 4.460 -0.017 0.000 0.307 212 C C 1.314 176.222 174.990 -0.137 0.000 1.222 212 C CA -0.854 57.978 59.018 -0.309 0.000 1.580 212 C CB 1.616 29.220 27.740 -0.226 0.000 2.119 212 C HN 0.883 nan 8.230 nan 0.000 0.479 213 E N 1.193 121.284 120.200 -0.181 0.000 2.106 213 E HA -0.043 4.297 4.350 -0.017 0.000 0.192 213 E C 0.546 177.116 176.600 -0.051 0.000 0.984 213 E CA 1.472 57.838 56.400 -0.057 0.000 0.806 213 E CB 0.136 29.762 29.700 -0.124 0.000 0.750 213 E HN 0.944 nan 8.360 nan 0.000 0.458 214 E N -0.396 119.752 120.200 -0.087 0.000 2.412 214 E HA 0.573 4.913 4.350 -0.017 0.000 0.279 214 E C -0.818 175.755 176.600 -0.044 0.000 0.984 214 E CA -0.617 55.760 56.400 -0.039 0.000 0.788 214 E CB 1.548 31.241 29.700 -0.012 0.000 1.277 214 E HN -0.158 nan 8.360 nan 0.000 0.455 215 I N 2.190 122.751 120.570 -0.015 0.000 2.436 215 I HA 0.440 4.600 4.170 -0.017 0.000 0.289 215 I C -0.285 175.834 176.117 0.004 0.000 1.010 215 I CA -1.008 60.285 61.300 -0.013 0.000 1.098 215 I CB 1.327 39.324 38.000 -0.007 0.000 1.266 215 I HN 0.507 nan 8.210 nan 0.000 0.434 216 I N 2.322 122.895 120.570 0.005 0.000 2.797 216 I HA 0.589 4.749 4.170 -0.017 0.000 0.307 216 I C 0.607 176.731 176.117 0.011 0.000 1.033 216 I CA -0.695 60.614 61.300 0.016 0.000 1.071 216 I CB 1.862 39.879 38.000 0.028 0.000 1.255 216 I HN 0.589 nan 8.210 nan 0.000 0.445 220 E N 1.597 121.800 120.200 0.005 0.000 2.070 220 E HA -0.268 4.072 4.350 -0.017 0.000 0.197 220 E C 1.700 178.304 176.600 0.006 0.000 1.004 220 E CA 1.945 58.347 56.400 0.005 0.000 0.805 220 E CB 0.223 29.925 29.700 0.005 0.000 0.744 220 E HN 0.051 nan 8.360 nan 0.000 0.451 221 E N 0.809 121.014 120.200 0.009 0.000 2.031 221 E HA -0.168 4.172 4.350 -0.017 0.000 0.193 221 E C 1.973 178.581 176.600 0.014 0.000 0.994 221 E CA 1.420 57.827 56.400 0.012 0.000 0.800 221 E CB -0.428 29.282 29.700 0.017 0.000 0.752 221 E HN 0.480 nan 8.360 nan 0.000 0.447 222 I N -0.156 120.423 120.570 0.015 0.000 2.916 222 I HA -0.151 4.009 4.170 -0.017 0.000 0.267 222 I C 1.558 177.682 176.117 0.011 0.000 1.263 222 I CA 0.804 62.114 61.300 0.018 0.000 1.471 222 I CB 0.055 38.064 38.000 0.015 0.000 1.089 222 I HN 0.035 nan 8.210 nan 0.000 0.468 223 R N -0.759 119.744 120.500 0.006 0.000 2.265 223 R HA 0.090 4.420 4.340 -0.017 0.000 0.194 223 R C 1.984 178.284 176.300 -0.000 0.000 0.931 223 R CA -0.095 56.005 56.100 0.001 0.000 1.032 223 R CB 0.011 30.311 30.300 -0.000 0.000 0.980 223 R HN 0.042 nan 8.270 nan 0.000 0.497 224 R N 1.073 121.574 120.500 0.001 0.000 2.154 224 R HA -0.130 4.200 4.340 -0.017 0.000 0.248 224 R C -0.010 176.286 176.300 -0.006 0.000 1.155 224 R CA 1.381 57.479 56.100 -0.002 0.000 0.979 224 R CB -0.232 30.067 30.300 -0.001 0.000 0.869 224 R HN 0.047 nan 8.270 nan 0.000 0.452 225 D N -2.045 118.351 120.400 -0.005 0.000 2.364 225 D HA 0.209 4.838 4.640 -0.017 0.000 0.251 225 D C -2.227 174.068 176.300 -0.008 0.000 1.282 225 D CA -2.208 51.786 54.000 -0.011 0.000 0.927 225 D CB 1.237 42.027 40.800 -0.017 0.000 1.267 225 D HN -0.185 nan 8.370 nan 0.000 0.531 226 P HA -0.147 nan 4.420 nan 0.000 0.218 226 P C 1.403 178.697 177.300 -0.011 0.000 1.146 226 P CA 1.436 64.531 63.100 -0.009 0.000 0.813 226 P CB 0.123 31.817 31.700 -0.011 0.000 0.778 227 T N -2.969 111.575 114.554 -0.016 0.000 2.929 227 T HA -0.113 4.227 4.350 -0.017 0.000 0.271 227 T C 1.539 176.227 174.700 -0.019 0.000 1.085 227 T CA 1.128 63.215 62.100 -0.021 0.000 1.125 227 T CB -0.626 68.225 68.868 -0.028 0.000 0.874 227 T HN 0.160 nan 8.240 nan 0.000 0.494 228 K N 0.931 121.326 120.400 -0.009 0.000 2.426 228 K HA 0.179 4.489 4.320 -0.017 0.000 0.193 228 K C -0.012 176.604 176.600 0.027 0.000 1.028 228 K CA -0.173 56.119 56.287 0.008 0.000 1.047 228 K CB 0.145 32.656 32.500 0.017 0.000 0.821 228 K HN 0.338 nan 8.250 nan 0.000 0.513 229 N N 1.382 120.089 118.700 0.011 0.000 2.514 229 N HA 0.024 4.754 4.740 -0.017 0.000 0.277 229 N C -0.349 175.156 175.510 -0.009 0.000 1.126 229 N CA 0.176 53.230 53.050 0.006 0.000 0.978 229 N CB 1.456 39.942 38.487 -0.001 0.000 1.106 229 N HN 0.026 nan 8.380 nan 0.000 0.461 230 D N 0.441 120.830 120.400 -0.017 0.000 2.423 230 D HA 0.307 4.937 4.640 -0.017 0.000 0.208 230 D C -0.137 176.143 176.300 -0.033 0.000 1.068 230 D CA 0.401 54.383 54.000 -0.030 0.000 0.860 230 D CB 0.682 41.457 40.800 -0.041 0.000 0.992 230 D HN 0.431 nan 8.370 nan 0.000 0.504 231 I N 0.565 121.115 120.570 -0.034 0.000 2.607 231 I HA 0.325 4.485 4.170 -0.017 0.000 0.290 231 I C -2.655 173.443 176.117 -0.032 0.000 1.129 231 I CA -2.395 58.884 61.300 -0.036 0.000 1.042 231 I CB 2.819 40.791 38.000 -0.046 0.000 1.242 231 I HN -0.343 nan 8.210 nan 0.000 0.421 232 P HA 0.188 nan 4.420 nan 0.000 0.278 232 P C 0.903 178.186 177.300 -0.029 0.000 1.238 232 P CA -0.304 62.781 63.100 -0.025 0.000 0.794 232 P CB 1.109 32.796 31.700 -0.022 0.000 0.955 233 G N 1.831 110.616 108.800 -0.025 0.000 2.505 233 G HA2 -0.339 3.611 3.960 -0.017 0.000 0.220 233 G HA3 -0.339 3.611 3.960 -0.017 0.000 0.220 233 G C 1.211 176.094 174.900 -0.029 0.000 1.145 233 G CA 1.207 46.291 45.100 -0.027 0.000 0.761 233 G HN 0.382 nan 8.290 nan 0.000 0.571 234 M N 0.205 119.790 119.600 -0.025 0.000 2.116 234 M HA -0.153 4.316 4.480 -0.017 0.000 0.255 234 M C 2.371 178.650 176.300 -0.036 0.000 1.075 234 M CA 1.433 56.718 55.300 -0.025 0.000 1.087 234 M CB -0.781 31.805 32.600 -0.022 0.000 1.340 234 M HN 0.281 nan 8.290 nan 0.000 0.402 235 C N -0.735 118.541 119.300 -0.041 0.000 2.576 235 C HA 0.204 4.654 4.460 -0.017 0.000 0.267 235 C C 0.942 175.894 174.990 -0.064 0.000 1.364 235 C CA -0.695 58.292 59.018 -0.052 0.000 1.723 235 C CB -1.193 26.519 27.740 -0.048 0.000 1.778 235 C HN 0.179 nan 8.230 nan 0.000 0.572 236 V N 1.665 121.540 119.914 -0.066 0.000 2.417 236 V HA 0.258 4.368 4.120 -0.017 0.000 0.291 236 V C 0.134 176.164 176.094 -0.106 0.000 1.024 236 V CA 0.068 62.316 62.300 -0.087 0.000 0.861 236 V CB 1.696 33.474 31.823 -0.076 0.000 0.985 236 V HN 0.326 nan 8.190 nan 0.000 0.436 237 D N 3.030 123.319 120.400 -0.186 0.000 2.490 237 D HA 0.213 4.843 4.640 -0.017 0.000 0.244 237 D C 0.677 176.796 176.300 -0.302 0.000 0.979 237 D CA 0.796 54.628 54.000 -0.281 0.000 0.924 237 D CB 0.924 41.395 40.800 -0.548 0.000 1.075 237 D HN 0.593 nan 8.370 nan 0.000 0.488 238 A N 1.374 123.992 122.820 -0.338 0.000 2.319 238 A HA 0.531 4.841 4.320 -0.017 0.000 0.310 238 A C -0.652 176.880 177.584 -0.087 0.000 1.152 238 A CA -0.445 51.500 52.037 -0.153 0.000 0.783 238 A CB 1.747 20.685 19.000 -0.104 0.000 1.184 238 A HN -0.059 nan 8.150 nan 0.000 0.474 239 V N 3.536 123.424 119.914 -0.043 0.000 2.370 239 V HA 0.475 4.585 4.120 -0.017 0.000 0.283 239 V C -0.451 175.631 176.094 -0.020 0.000 1.023 239 V CA -0.337 61.938 62.300 -0.041 0.000 0.857 239 V CB 1.433 33.234 31.823 -0.036 0.000 0.985 239 V HN 0.651 nan 8.190 nan 0.000 0.443 240 V N 6.084 125.983 119.914 -0.026 0.000 2.531 240 V HA 0.391 4.501 4.120 -0.017 0.000 0.301 240 V C -0.347 175.739 176.094 -0.012 0.000 1.034 240 V CA -0.781 61.513 62.300 -0.011 0.000 0.865 240 V CB 1.862 33.679 31.823 -0.010 0.000 0.995 240 V HN 0.650 nan 8.190 nan 0.000 0.424 241 L N 5.042 126.268 121.223 0.004 0.000 2.385 241 L HA 0.645 4.975 4.340 -0.017 0.000 0.281 241 L C 0.483 177.375 176.870 0.037 0.000 1.106 241 L CA 0.241 55.091 54.840 0.017 0.000 0.856 241 L CB 0.352 42.428 42.059 0.028 0.000 1.186 241 L HN 0.836 nan 8.230 nan 0.000 0.453 242 A N 7.199 130.048 122.820 0.049 0.000 2.855 242 A HA 0.626 4.936 4.320 -0.017 0.000 0.313 242 A C -2.626 175.047 177.584 0.149 0.000 1.173 242 A CA -1.178 50.881 52.037 0.037 0.000 0.753 242 A CB 0.186 19.092 19.000 -0.158 0.000 1.200 242 A HN 0.564 nan 8.150 nan 0.000 0.442 243 P HA 0.183 nan 4.420 nan 0.000 0.264 243 P C -0.402 177.122 177.300 0.374 0.000 1.193 243 P CA 0.984 64.219 63.100 0.224 0.000 0.763 243 P CB -0.170 31.686 31.700 0.259 0.000 0.810 244 Y N 0.823 121.210 120.300 0.144 0.000 4.324 244 Y HA -0.242 4.297 4.550 -0.018 0.000 0.224 244 Y C 1.864 177.785 175.900 0.034 0.000 1.113 244 Y CA 0.885 58.937 58.100 -0.080 0.000 1.887 244 Y CB -2.505 35.762 38.460 -0.322 0.000 1.602 244 Y HN 0.568 nan 8.280 nan 0.000 0.654 245 G N -0.345 108.468 108.800 0.021 0.000 2.527 245 G HA2 -0.009 3.941 3.960 -0.017 0.000 0.219 245 G HA3 -0.009 3.941 3.960 -0.017 0.000 0.219 245 G C 1.462 176.073 174.900 -0.482 0.000 1.117 245 G CA 0.820 45.701 45.100 -0.365 0.000 0.759 245 G HN 0.730 nan 8.290 nan 0.000 0.556 246 A N -0.740 121.884 122.820 -0.327 0.000 2.267 246 A HA 0.216 4.526 4.320 -0.017 0.000 0.213 246 A C 1.084 178.749 177.584 0.135 0.000 1.192 246 A CA -0.360 51.637 52.037 -0.066 0.000 0.851 246 A CB -0.319 18.718 19.000 0.062 0.000 0.881 246 A HN 0.439 nan 8.150 nan 0.000 0.494 247 H N 1.869 120.932 119.070 -0.010 0.000 3.001 247 H HA 0.046 4.591 4.556 -0.017 0.000 0.334 247 H C -1.865 173.143 175.328 -0.534 0.000 1.034 247 H CA -0.556 55.389 56.048 -0.172 0.000 1.420 247 H CB 1.167 30.830 29.762 -0.165 0.000 1.405 247 H HN 0.120 nan 8.280 nan 0.000 0.593 248 P HA -0.027 nan 4.420 nan 0.000 0.253 248 P C -0.197 176.833 177.300 -0.450 0.000 1.281 248 P CA 0.002 62.354 63.100 -1.246 0.000 0.792 248 P CB -0.046 30.975 31.700 -1.131 0.000 1.193 249 S N -1.154 114.456 115.700 -0.150 0.000 2.687 249 S HA 0.321 4.781 4.470 -0.017 0.000 0.283 249 S C 0.367 175.082 174.600 0.192 0.000 1.170 249 S CA -0.738 57.525 58.200 0.106 0.000 1.008 249 S CB 1.026 64.348 63.200 0.203 0.000 1.026 249 S HN 0.044 nan 8.310 nan 0.000 0.541 250 Q N -0.459 119.429 119.800 0.147 0.000 2.584 250 Q HA 0.353 4.683 4.340 -0.017 0.000 0.235 250 Q C -0.468 175.490 176.000 -0.070 0.000 1.079 250 Q CA -0.273 55.543 55.803 0.023 0.000 0.977 250 Q CB 0.545 29.250 28.738 -0.055 0.000 1.293 250 Q HN 0.759 nan 8.270 nan 0.000 0.553 251 C N 1.692 120.814 119.300 -0.297 0.000 3.226 251 C HA 0.170 4.619 4.460 -0.017 0.000 0.365 251 C C -1.055 173.783 174.990 -0.253 0.000 1.027 251 C CA -0.775 58.037 59.018 -0.344 0.000 1.319 251 C CB -0.775 26.494 27.740 -0.785 0.000 1.718 251 C HN 0.842 nan 8.230 nan 0.000 0.554 252 Y N 4.564 124.798 120.300 -0.109 0.000 2.996 252 Y HA 0.249 4.788 4.550 -0.017 0.000 0.367 252 Y C 1.522 177.493 175.900 0.119 0.000 1.251 252 Y CA 2.881 60.986 58.100 0.008 0.000 1.614 252 Y CB 0.462 38.960 38.460 0.064 0.000 1.123 252 Y HN 1.582 nan 8.280 nan 0.000 0.571 253 G N 3.823 112.402 108.800 -0.368 0.000 2.184 253 G HA2 -0.311 3.639 3.960 -0.017 0.000 0.264 253 G HA3 -0.311 3.639 3.960 -0.017 0.000 0.264 253 G C 0.593 175.564 174.900 0.117 0.000 0.975 253 G CA 0.651 45.703 45.100 -0.080 0.000 0.642 253 G HN 0.685 nan 8.290 nan 0.000 0.536 254 L N -2.055 119.159 121.223 -0.016 0.000 2.638 254 L HA 0.444 4.774 4.340 -0.017 0.000 0.195 254 L C 0.819 177.737 176.870 0.081 0.000 1.065 254 L CA 0.659 55.495 54.840 -0.006 0.000 0.859 254 L CB 0.343 42.304 42.059 -0.164 0.000 1.269 254 L HN 0.491 nan 8.230 nan 0.000 0.484 255 Y N -3.426 116.899 120.300 0.042 0.000 2.656 255 Y HA 0.611 5.150 4.550 -0.018 0.000 0.334 255 Y C -1.371 174.555 175.900 0.043 0.000 1.179 255 Y CA -1.691 56.457 58.100 0.079 0.000 1.050 255 Y CB 0.488 39.049 38.460 0.168 0.000 1.308 255 Y HN -0.244 nan 8.280 nan 0.000 0.456 256 D N 0.303 120.844 120.400 0.235 0.000 2.387 256 D HA 0.253 4.883 4.640 -0.017 0.000 0.255 256 D C -0.702 175.673 176.300 0.127 0.000 1.081 256 D CA -0.376 53.657 54.000 0.054 0.000 0.994 256 D CB 0.786 41.628 40.800 0.070 0.000 1.127 256 D HN 0.514 nan 8.370 nan 0.000 0.513 257 Y N -0.456 119.901 120.300 0.095 0.000 2.457 257 Y HA 0.232 4.771 4.550 -0.017 0.000 0.341 257 Y C 0.576 176.453 175.900 -0.039 0.000 1.240 257 Y CA -1.014 57.092 58.100 0.010 0.000 1.437 257 Y CB -0.069 38.387 38.460 -0.006 0.000 1.328 257 Y HN 0.074 nan 8.280 nan 0.000 0.588 258 D N 2.449 122.873 120.400 0.041 0.000 2.500 258 D HA 0.042 4.672 4.640 -0.017 0.000 0.219 258 D C 0.603 176.910 176.300 0.012 0.000 1.137 258 D CA 0.053 54.037 54.000 -0.026 0.000 0.946 258 D CB -0.298 40.345 40.800 -0.263 0.000 1.022 258 D HN 0.768 nan 8.370 nan 0.000 0.518 259 N N 2.570 121.295 118.700 0.042 0.000 2.149 259 N HA -0.117 4.612 4.740 -0.017 0.000 0.188 259 N C -1.108 174.411 175.510 0.016 0.000 1.019 259 N CA 0.948 53.980 53.050 -0.030 0.000 0.857 259 N CB -0.033 38.428 38.487 -0.043 0.000 0.997 259 N HN 0.391 nan 8.380 nan 0.000 0.426 260 P HA -0.104 nan 4.420 nan 0.000 0.214 260 P C 1.274 178.616 177.300 0.070 0.000 1.162 260 P CA 0.820 63.952 63.100 0.053 0.000 0.879 260 P CB -0.151 31.588 31.700 0.064 0.000 0.786 261 F N 0.297 120.214 119.950 -0.055 0.000 2.065 261 F HA -0.203 4.314 4.527 -0.017 0.000 0.298 261 F C 1.994 177.749 175.800 -0.076 0.000 1.112 261 F CA 1.584 59.534 58.000 -0.083 0.000 1.212 261 F CB -1.089 37.834 39.000 -0.128 0.000 0.975 261 F HN -0.257 nan 8.300 nan 0.000 0.476 262 L N -0.149 121.221 121.223 0.246 0.000 2.261 262 L HA -0.239 4.091 4.340 -0.017 0.000 0.216 262 L C 2.342 179.261 176.870 0.082 0.000 1.114 262 L CA 1.284 56.207 54.840 0.138 0.000 0.777 262 L CB -0.652 41.406 42.059 -0.002 0.000 0.910 262 L HN 0.153 nan 8.230 nan 0.000 0.440 263 K N -0.498 119.921 120.400 0.032 0.000 2.116 263 K HA -0.056 4.254 4.320 -0.017 0.000 0.203 263 K C 2.089 178.676 176.600 -0.021 0.000 1.052 263 K CA 0.778 57.067 56.287 0.003 0.000 0.952 263 K CB -0.017 32.480 32.500 -0.005 0.000 0.729 263 K HN 0.122 nan 8.250 nan 0.000 0.446 264 V N 0.891 120.770 119.914 -0.059 0.000 2.233 264 V HA -0.294 3.816 4.120 -0.017 0.000 0.247 264 V C 2.101 178.106 176.094 -0.148 0.000 1.050 264 V CA 1.824 64.059 62.300 -0.108 0.000 1.010 264 V CB -0.638 31.061 31.823 -0.207 0.000 0.637 264 V HN 0.250 nan 8.190 nan 0.000 0.444 265 Y N 1.463 121.582 120.300 -0.302 0.000 2.193 265 Y HA -0.334 4.205 4.550 -0.017 0.000 0.285 265 Y C 2.377 178.168 175.900 -0.182 0.000 1.166 265 Y CA 2.251 60.122 58.100 -0.382 0.000 1.181 265 Y CB -0.429 37.852 38.460 -0.299 0.000 0.976 265 Y HN 0.511 nan 8.280 nan 0.000 0.520 266 D N -0.255 120.133 120.400 -0.020 0.000 2.123 266 D HA -0.253 4.377 4.640 -0.017 0.000 0.196 266 D C 1.969 178.209 176.300 -0.100 0.000 0.992 266 D CA 2.197 56.180 54.000 -0.028 0.000 0.833 266 D CB -0.128 40.681 40.800 0.016 0.000 0.954 266 D HN 0.545 nan 8.370 nan 0.000 0.455 267 K N -0.415 119.924 120.400 -0.101 0.000 2.128 267 K HA 0.057 4.367 4.320 -0.017 0.000 0.202 267 K C 2.040 178.577 176.600 -0.104 0.000 1.050 267 K CA 0.773 57.014 56.287 -0.077 0.000 0.966 267 K CB -0.707 31.768 32.500 -0.042 0.000 0.759 267 K HN 0.026 nan 8.250 nan 0.000 0.454 268 V N 2.583 122.399 119.914 -0.163 0.000 2.252 268 V HA -0.293 3.817 4.120 -0.017 0.000 0.249 268 V C 2.327 178.333 176.094 -0.147 0.000 1.056 268 V CA 2.389 64.595 62.300 -0.156 0.000 1.022 268 V CB -0.753 30.908 31.823 -0.269 0.000 0.641 268 V HN 0.698 nan 8.190 nan 0.000 0.445 269 S N -0.682 114.822 115.700 -0.327 0.000 2.723 269 S HA -0.067 4.392 4.470 -0.017 0.000 0.231 269 S C 1.434 175.973 174.600 -0.102 0.000 0.967 269 S CA 0.627 58.704 58.200 -0.205 0.000 0.958 269 S CB -0.553 62.349 63.200 -0.497 0.000 0.778 269 S HN 0.667 nan 8.310 nan 0.000 0.537 270 K N 1.307 121.670 120.400 -0.061 0.000 2.432 270 K HA 0.042 4.352 4.320 -0.017 0.000 0.196 270 K C 0.603 177.207 176.600 0.008 0.000 1.038 270 K CA 0.906 57.180 56.287 -0.023 0.000 0.986 270 K CB 0.059 32.550 32.500 -0.016 0.000 0.782 270 K HN 0.687 nan 8.250 nan 0.000 0.485 271 T N -3.464 111.112 114.554 0.036 0.000 2.923 271 T HA 0.123 4.462 4.350 -0.017 0.000 0.311 271 T C 0.439 175.221 174.700 0.138 0.000 1.183 271 T CA -0.894 61.246 62.100 0.067 0.000 1.020 271 T CB 2.092 70.996 68.868 0.060 0.000 1.165 271 T HN -0.200 nan 8.240 nan 0.000 0.482 272 Q N 0.944 120.832 119.800 0.147 0.000 2.181 272 Q HA -0.113 4.217 4.340 -0.017 0.000 0.205 272 Q C 1.810 177.976 176.000 0.276 0.000 0.980 272 Q CA 2.205 58.152 55.803 0.239 0.000 0.862 272 Q CB -0.237 28.617 28.738 0.193 0.000 0.905 272 Q HN 0.863 nan 8.270 nan 0.000 0.429 273 E N -0.225 120.081 120.200 0.176 0.000 2.028 273 E HA -0.172 4.168 4.350 -0.017 0.000 0.191 273 E C 1.657 178.351 176.600 0.156 0.000 0.988 273 E CA 1.221 57.707 56.400 0.144 0.000 0.799 273 E CB -0.136 29.619 29.700 0.092 0.000 0.755 273 E HN 0.431 nan 8.360 nan 0.000 0.447 274 D N 0.372 120.858 120.400 0.144 0.000 2.117 274 D HA -0.152 4.478 4.640 -0.017 0.000 0.197 274 D C 1.677 178.084 176.300 0.178 0.000 0.987 274 D CA 0.718 54.796 54.000 0.130 0.000 0.829 274 D CB -0.346 40.506 40.800 0.085 0.000 0.961 274 D HN 0.054 nan 8.370 nan 0.000 0.460 275 F N 2.004 121.997 119.950 0.071 0.000 2.051 275 F HA -0.191 4.325 4.527 -0.018 0.000 0.296 275 F C 1.888 177.833 175.800 0.241 0.000 1.122 275 F CA 1.514 59.571 58.000 0.095 0.000 1.201 275 F CB -0.114 38.918 39.000 0.054 0.000 0.978 275 F HN -0.180 nan 8.300 nan 0.000 0.472 276 D N 0.457 121.001 120.400 0.240 0.000 2.144 276 D HA -0.169 4.460 4.640 -0.017 0.000 0.199 276 D C 2.343 178.710 176.300 0.112 0.000 0.984 276 D CA 1.389 55.493 54.000 0.174 0.000 0.834 276 D CB -0.584 40.356 40.800 0.234 0.000 0.955 276 D HN 0.416 nan 8.370 nan 0.000 0.465 277 A N 0.846 123.737 122.820 0.119 0.000 1.877 277 A HA -0.182 4.128 4.320 -0.017 0.000 0.216 277 A C 2.115 179.754 177.584 0.093 0.000 1.186 277 A CA 1.135 53.228 52.037 0.093 0.000 0.620 277 A CB -1.077 17.981 19.000 0.096 0.000 0.822 277 A HN 0.266 nan 8.150 nan 0.000 0.443 278 F N 0.699 120.638 119.950 -0.018 0.000 2.069 278 F HA -0.279 4.237 4.527 -0.017 0.000 0.298 278 F C 2.439 178.263 175.800 0.038 0.000 1.113 278 F CA 1.941 59.966 58.000 0.041 0.000 1.214 278 F CB -0.757 38.221 39.000 -0.038 0.000 0.978 278 F HN 0.298 nan 8.300 nan 0.000 0.474 279 C N 0.976 120.280 119.300 0.006 0.000 2.413 279 C HA -0.179 4.271 4.460 -0.017 0.000 0.276 279 C C 2.760 177.689 174.990 -0.103 0.000 1.248 279 C CA 1.463 60.388 59.018 -0.155 0.000 1.742 279 C CB -1.286 26.408 27.740 -0.075 0.000 2.017 279 C HN 0.571 nan 8.230 nan 0.000 0.481 280 K N 0.982 121.444 120.400 0.104 0.000 2.103 280 K HA -0.226 4.084 4.320 -0.017 0.000 0.207 280 K C 2.108 178.671 176.600 -0.060 0.000 1.048 280 K CA 1.755 58.133 56.287 0.151 0.000 0.930 280 K CB -0.216 32.337 32.500 0.090 0.000 0.716 280 K HN 0.643 nan 8.250 nan 0.000 0.444 281 E N -0.754 119.323 120.200 -0.206 0.000 2.033 281 E HA -0.159 4.181 4.350 -0.017 0.000 0.189 281 E C 1.634 177.903 176.600 -0.552 0.000 0.979 281 E CA 1.131 57.292 56.400 -0.398 0.000 0.802 281 E CB -0.151 29.246 29.700 -0.504 0.000 0.763 281 E HN 0.432 nan 8.360 nan 0.000 0.449 282 W N 0.006 121.059 121.300 -0.411 0.000 2.523 282 W HA 0.008 4.657 4.660 -0.019 0.000 0.278 282 W C 2.011 178.363 176.519 -0.278 0.000 1.236 282 W CA 0.188 57.370 57.345 -0.272 0.000 1.306 282 W CB 0.144 29.361 29.460 -0.405 0.000 1.101 282 W HN -0.003 nan 8.180 nan 0.000 0.577 283 V N -1.209 118.423 119.914 -0.471 0.000 2.695 283 V HA -0.086 4.024 4.120 -0.017 0.000 0.230 283 V C 1.635 177.408 176.094 -0.534 0.000 1.110 283 V CA 0.807 62.603 62.300 -0.840 0.000 1.159 283 V CB -1.188 29.765 31.823 -1.450 0.000 0.875 283 V HN -0.121 nan 8.190 nan 0.000 0.502 284 F N 1.089 120.934 119.950 -0.175 0.000 2.216 284 F HA -0.127 4.388 4.527 -0.021 0.000 0.300 284 F C 2.173 177.923 175.800 -0.084 0.000 1.085 284 F CA 1.383 59.319 58.000 -0.105 0.000 1.326 284 F CB -0.702 38.245 39.000 -0.087 0.000 1.027 284 F HN 0.196 nan 8.300 nan 0.000 0.497 285 D N 0.213 120.630 120.400 0.029 0.000 2.317 285 D HA 0.055 4.685 4.640 -0.017 0.000 0.211 285 D C 0.552 176.832 176.300 -0.033 0.000 0.966 285 D CA 0.555 54.544 54.000 -0.018 0.000 0.876 285 D CB 0.041 40.793 40.800 -0.081 0.000 0.927 285 D HN 0.152 nan 8.370 nan 0.000 0.519 286 L N 1.062 122.269 121.223 -0.028 0.000 2.289 286 L HA 0.256 4.585 4.340 -0.017 0.000 0.285 286 L C 1.656 178.549 176.870 0.040 0.000 1.049 286 L CA -0.457 54.389 54.840 0.009 0.000 0.804 286 L CB 1.972 44.070 42.059 0.065 0.000 1.195 286 L HN -0.269 nan 8.230 nan 0.000 0.428 287 K N 1.351 121.773 120.400 0.037 0.000 2.147 287 K HA -0.116 4.194 4.320 -0.017 0.000 0.205 287 K C -0.126 176.514 176.600 0.066 0.000 1.049 287 K CA 1.441 57.755 56.287 0.045 0.000 0.936 287 K CB 0.297 32.816 32.500 0.031 0.000 0.722 287 K HN 0.906 nan 8.250 nan 0.000 0.446 288 D N -3.848 116.605 120.400 0.088 0.000 2.713 288 D HA -0.027 4.603 4.640 -0.017 0.000 0.306 288 D C 0.376 176.779 176.300 0.173 0.000 1.299 288 D CA -0.642 53.430 54.000 0.120 0.000 0.823 288 D CB 0.126 40.984 40.800 0.097 0.000 1.353 288 D HN -0.075 nan 8.370 nan 0.000 0.447 289 H N -0.298 118.819 119.070 0.079 0.000 2.387 289 H HA -0.059 4.487 4.556 -0.017 0.000 0.299 289 H C 0.777 176.180 175.328 0.126 0.000 1.090 289 H CA 2.469 58.569 56.048 0.086 0.000 1.332 289 H CB -0.031 29.748 29.762 0.028 0.000 1.386 289 H HN 0.358 nan 8.280 nan 0.000 0.516 290 D N 0.429 120.880 120.400 0.084 0.000 2.116 290 D HA -0.165 4.464 4.640 -0.017 0.000 0.193 290 D C 2.042 178.330 176.300 -0.021 0.000 0.998 290 D CA 1.465 55.471 54.000 0.009 0.000 0.836 290 D CB -0.233 40.591 40.800 0.040 0.000 0.951 290 D HN 0.584 nan 8.370 nan 0.000 0.449 291 E N -0.676 119.538 120.200 0.024 0.000 2.130 291 E HA -0.228 4.112 4.350 -0.017 0.000 0.196 291 E C 2.022 178.640 176.600 0.029 0.000 0.998 291 E CA 0.727 57.137 56.400 0.016 0.000 0.806 291 E CB -0.241 29.480 29.700 0.035 0.000 0.738 291 E HN 0.462 nan 8.360 nan 0.000 0.459 292 Y N 1.409 121.661 120.300 -0.080 0.000 2.163 292 Y HA -0.166 4.375 4.550 -0.015 0.000 0.288 292 Y C 2.080 177.887 175.900 -0.155 0.000 1.136 292 Y CA 1.265 59.337 58.100 -0.046 0.000 1.147 292 Y CB -0.192 38.229 38.460 -0.065 0.000 0.987 292 Y HN -0.079 nan 8.280 nan 0.000 0.509 293 L N 0.047 121.146 121.223 -0.206 0.000 2.017 293 L HA -0.263 4.067 4.340 -0.017 0.000 0.208 293 L C 2.118 178.843 176.870 -0.242 0.000 1.073 293 L CA 1.489 56.147 54.840 -0.303 0.000 0.745 293 L CB -0.721 41.193 42.059 -0.242 0.000 0.894 293 L HN 0.252 nan 8.230 nan 0.000 0.432 294 N N 0.313 118.921 118.700 -0.154 0.000 2.188 294 N HA -0.192 4.538 4.740 -0.017 0.000 0.184 294 N C 1.747 177.181 175.510 -0.127 0.000 1.018 294 N CA 1.115 54.092 53.050 -0.121 0.000 0.858 294 N CB -0.164 38.275 38.487 -0.081 0.000 0.989 294 N HN 0.242 nan 8.380 nan 0.000 0.426 295 K N 1.024 121.343 120.400 -0.135 0.000 2.032 295 K HA -0.019 4.291 4.320 -0.017 0.000 0.209 295 K C 1.964 178.513 176.600 -0.085 0.000 1.048 295 K CA 0.900 57.105 56.287 -0.136 0.000 0.927 295 K CB -0.215 32.169 32.500 -0.194 0.000 0.712 295 K HN 0.078 nan 8.250 nan 0.000 0.441 296 L N -0.349 120.791 121.223 -0.139 0.000 2.046 296 L HA -0.026 4.304 4.340 -0.017 0.000 0.208 296 L C 0.979 177.765 176.870 -0.139 0.000 1.077 296 L CA 0.873 55.619 54.840 -0.156 0.000 0.747 296 L CB -0.719 41.094 42.059 -0.410 0.000 0.896 296 L HN 0.611 nan 8.230 nan 0.000 0.432 297 G N -2.515 106.187 108.800 -0.164 0.000 2.712 297 G HA2 -0.021 3.929 3.960 -0.017 0.000 0.686 297 G HA3 -0.021 3.929 3.960 -0.017 0.000 0.686 297 G C 0.410 175.217 174.900 -0.155 0.000 1.181 297 G CA -0.297 44.727 45.100 -0.127 0.000 0.762 297 G HN 0.268 nan 8.290 nan 0.000 0.641 298 A N 1.181 123.929 122.820 -0.119 0.000 1.837 298 A HA 0.033 4.343 4.320 -0.017 0.000 0.216 298 A C 3.011 180.530 177.584 -0.108 0.000 1.210 298 A CA 4.004 55.974 52.037 -0.112 0.000 0.632 298 A CB -1.491 17.470 19.000 -0.065 0.000 0.843 298 A HN 2.648 nan 8.150 nan 0.000 0.448 299 T N -1.661 112.852 114.554 -0.068 0.000 2.778 299 T HA -0.277 4.063 4.350 -0.017 0.000 0.269 299 T C 1.925 176.584 174.700 -0.069 0.000 1.050 299 T CA 1.893 63.964 62.100 -0.049 0.000 1.137 299 T CB -0.460 68.395 68.868 -0.022 0.000 0.860 299 T HN 0.566 nan 8.240 nan 0.000 0.468 300 R N 0.631 121.074 120.500 -0.095 0.000 2.096 300 R HA 0.045 4.375 4.340 -0.017 0.000 0.235 300 R C 2.507 178.711 176.300 -0.160 0.000 1.127 300 R CA 1.360 57.398 56.100 -0.104 0.000 0.968 300 R CB -0.468 29.770 30.300 -0.104 0.000 0.861 300 R HN 0.497 nan 8.270 nan 0.000 0.440 301 L N 0.116 121.182 121.223 -0.262 0.000 2.072 301 L HA -0.095 4.235 4.340 -0.017 0.000 0.205 301 L C 2.448 179.200 176.870 -0.197 0.000 1.079 301 L CA 0.951 55.535 54.840 -0.426 0.000 0.752 301 L CB -0.345 41.218 42.059 -0.826 0.000 0.906 301 L HN 0.231 nan 8.230 nan 0.000 0.436 302 I N 0.481 120.989 120.570 -0.104 0.000 2.208 302 I HA -0.323 3.837 4.170 -0.017 0.000 0.245 302 I C 1.354 177.480 176.117 0.015 0.000 1.097 302 I CA 1.690 62.998 61.300 0.013 0.000 1.363 302 I CB -0.459 37.551 38.000 0.017 0.000 1.051 302 I HN 0.407 nan 8.210 nan 0.000 0.413 303 N N 0.561 119.229 118.700 -0.053 0.000 2.501 303 N HA 0.028 4.758 4.740 -0.017 0.000 0.195 303 N C 1.258 176.454 175.510 -0.523 0.000 1.213 303 N CA 0.117 53.083 53.050 -0.140 0.000 0.864 303 N CB 0.253 38.702 38.487 -0.063 0.000 0.999 303 N HN 0.380 nan 8.380 nan 0.000 0.454 304 L N 0.119 121.183 121.223 -0.266 0.000 2.664 304 L HA 0.160 4.490 4.340 -0.017 0.000 0.233 304 L C 0.325 177.213 176.870 0.031 0.000 1.113 304 L CA -0.007 54.718 54.840 -0.193 0.000 0.896 304 L CB 0.284 42.359 42.059 0.027 0.000 1.163 304 L HN 0.034 nan 8.230 nan 0.000 0.497 305 K N 0.755 121.236 120.400 0.134 0.000 2.469 305 K HA 0.089 4.399 4.320 -0.017 0.000 0.274 305 K C -0.138 176.656 176.600 0.323 0.000 0.983 305 K CA -0.197 56.253 56.287 0.272 0.000 0.974 305 K CB 1.261 33.905 32.500 0.241 0.000 0.913 305 K HN -0.177 nan 8.250 nan 0.000 0.493 306 V N 3.169 123.202 119.914 0.199 0.000 2.715 306 V HA 0.008 4.118 4.120 -0.017 0.000 0.299 306 V C -0.077 176.046 176.094 0.049 0.000 1.054 306 V CA -0.317 62.045 62.300 0.103 0.000 1.077 306 V CB 1.510 33.325 31.823 -0.014 0.000 0.972 306 V HN 0.403 nan 8.190 nan 0.000 0.484 307 V N 8.230 128.126 119.914 -0.030 0.000 2.364 307 V HA 0.264 4.374 4.120 -0.017 0.000 0.272 307 V C -2.162 173.853 176.094 -0.131 0.000 1.036 307 V CA -1.834 60.416 62.300 -0.082 0.000 0.880 307 V CB 1.248 32.989 31.823 -0.136 0.000 0.991 307 V HN 0.804 nan 8.190 nan 0.000 0.460 308 P HA 0.153 nan 4.420 nan 0.000 0.263 308 P C 1.072 178.293 177.300 -0.133 0.000 1.175 308 P CA 1.698 64.730 63.100 -0.114 0.000 0.761 308 P CB 0.562 32.213 31.700 -0.081 0.000 0.794 309 G N 2.043 110.755 108.800 -0.146 0.000 2.358 309 G HA2 -0.287 3.663 3.960 -0.017 0.000 0.224 309 G HA3 -0.287 3.663 3.960 -0.017 0.000 0.224 309 G C 0.773 175.550 174.900 -0.205 0.000 1.073 309 G CA 0.224 45.238 45.100 -0.144 0.000 0.635 309 G HN 0.477 nan 8.290 nan 0.000 0.509 310 L N 0.292 121.337 121.223 -0.296 0.000 2.316 310 L HA 0.462 4.792 4.340 -0.017 0.000 0.207 310 L C 2.486 179.011 176.870 -0.574 0.000 1.070 310 L CA 1.176 55.698 54.840 -0.530 0.000 0.820 310 L CB -0.107 41.519 42.059 -0.722 0.000 0.992 310 L HN 1.236 nan 8.230 nan 0.000 0.466 311 G N -0.395 108.171 108.800 -0.390 0.000 2.199 311 G HA2 -0.324 3.626 3.960 -0.017 0.000 0.254 311 G HA3 -0.324 3.626 3.960 -0.017 0.000 0.254 311 G C 0.115 174.914 174.900 -0.169 0.000 0.982 311 G CA 0.569 45.483 45.100 -0.310 0.000 0.632 311 G HN 0.409 nan 8.290 nan 0.000 0.529 312 Y N -1.863 118.384 120.300 -0.088 0.000 2.876 312 Y HA 0.839 5.379 4.550 -0.017 0.000 0.317 312 Y C -0.033 175.884 175.900 0.029 0.000 1.369 312 Y CA -1.994 56.075 58.100 -0.051 0.000 1.101 312 Y CB 0.498 38.922 38.460 -0.060 0.000 1.346 312 Y HN 0.224 nan 8.280 nan 0.000 0.505 313 H N 0.955 120.216 119.070 0.319 0.000 2.459 313 H HA 0.651 5.197 4.556 -0.016 0.000 0.332 313 H C -1.832 173.649 175.328 0.255 0.000 1.094 313 H CA -0.475 55.698 56.048 0.209 0.000 1.224 313 H CB 1.621 31.472 29.762 0.148 0.000 1.449 313 H HN 0.640 nan 8.280 nan 0.000 0.484 314 I N 3.864 124.248 120.570 -0.311 0.000 2.769 314 I HA 0.063 4.223 4.170 -0.017 0.000 0.298 314 I C -0.706 175.159 176.117 -0.420 0.000 1.128 314 I CA -0.625 60.575 61.300 -0.168 0.000 1.031 314 I CB 2.011 40.017 38.000 0.009 0.000 1.235 314 I HN 0.582 nan 8.210 nan 0.000 0.423 315 D N 6.240 126.532 120.400 -0.180 0.000 2.352 315 D HA 0.169 4.799 4.640 -0.017 0.000 0.245 315 D C 0.726 176.986 176.300 -0.066 0.000 1.224 315 D CA -0.046 53.894 54.000 -0.100 0.000 0.879 315 D CB 0.776 41.590 40.800 0.024 0.000 1.057 315 D HN 0.285 nan 8.370 nan 0.000 0.491 316 M N 2.157 121.712 119.600 -0.075 0.000 2.492 316 M HA -0.067 4.403 4.480 -0.017 0.000 0.262 316 M C 1.815 178.105 176.300 -0.017 0.000 1.090 316 M CA 0.688 55.961 55.300 -0.045 0.000 1.110 316 M CB -1.006 31.564 32.600 -0.049 0.000 1.407 316 M HN 0.460 nan 8.290 nan 0.000 0.470 317 T N -2.127 112.424 114.554 -0.004 0.000 3.072 317 T HA -0.034 4.306 4.350 -0.017 0.000 0.266 317 T C 1.280 175.984 174.700 0.008 0.000 1.127 317 T CA 0.722 62.826 62.100 0.007 0.000 1.107 317 T CB -0.183 68.695 68.868 0.017 0.000 0.910 317 T HN 0.369 nan 8.240 nan 0.000 0.513 318 K N 0.318 120.722 120.400 0.006 0.000 2.593 318 K HA 0.411 4.721 4.320 -0.017 0.000 0.208 318 K C -0.202 176.402 176.600 0.006 0.000 1.051 318 K CA -0.152 56.141 56.287 0.010 0.000 1.111 318 K CB 0.643 33.153 32.500 0.017 0.000 0.849 318 K HN 0.251 nan 8.250 nan 0.000 0.479 319 E N 0.000 120.200 120.200 -0.001 0.000 2.725 319 E HA 0.000 4.340 4.350 -0.017 0.000 0.291 319 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 319 E CB 0.000 29.692 29.700 -0.012 0.000 0.812 319 E HN 0.000 nan 8.360 nan 0.000 0.440