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 2jap_1_D DATA FIRST_RESID 3 DATA SEQUENCE SALQGKVALI TGASSGIGEA TARALAAEGA AVAIAARRVE KLRALGDELT DATA SEQUENCE AAGAKVHVLE LDVADRQGVD AAVASTVEAL GGLDILVNNA GIMLLGPVED DATA SEQUENCE ADTTDWTRMI DTNLLGLMYM TRAALPHLLR SKGTVVQMSS IAGRVNVRNA DATA SEQUENCE AVYQATKFGV NAFSETLRQE VTERGVRVVV IEPGTTDTEL RGHITHTATK DATA SEQUENCE EMYEQRISQI RKLQAQDIAE AVRYAVTAPH HATVHEIFIR PTDQV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.607 174.600 0.012 0.000 1.055 3 S CA 0.000 58.208 58.200 0.013 0.000 1.107 3 S CB 0.000 63.206 63.200 0.011 0.000 0.593 4 A N 1.761 124.589 122.820 0.013 0.000 2.121 4 A HA 0.346 4.666 4.320 0.000 0.000 0.218 4 A C 1.335 178.924 177.584 0.008 0.000 1.154 4 A CA 0.810 52.853 52.037 0.011 0.000 0.679 4 A CB -0.336 18.671 19.000 0.012 0.000 0.795 4 A HN 0.843 nan 8.150 nan 0.000 0.458 5 L N -0.627 120.601 121.223 0.008 0.000 3.014 5 L HA 0.174 4.514 4.340 0.000 0.000 0.263 5 L C 0.392 177.266 176.870 0.007 0.000 1.207 5 L CA -0.506 54.338 54.840 0.007 0.000 1.017 5 L CB 0.093 42.156 42.059 0.008 0.000 1.360 5 L HN 0.274 nan 8.230 nan 0.000 0.560 6 Q N 1.225 121.029 119.800 0.007 0.000 2.283 6 Q HA 0.155 4.495 4.340 0.000 0.000 0.301 6 Q C 1.338 177.339 176.000 0.003 0.000 1.063 6 Q CA 1.556 57.362 55.803 0.005 0.000 0.952 6 Q CB 0.521 29.262 28.738 0.006 0.000 1.166 6 Q HN 0.431 nan 8.270 nan 0.000 0.381 7 G N 2.745 111.546 108.800 0.002 0.000 2.184 7 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 7 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 7 G C -0.227 174.673 174.900 -0.001 0.000 0.975 7 G CA 0.403 45.502 45.100 -0.000 0.000 0.642 7 G HN 0.507 nan 8.290 nan 0.000 0.536 8 K N 0.025 120.426 120.400 0.002 0.000 2.098 8 K HA 0.681 5.002 4.320 0.000 0.000 0.261 8 K C 0.059 176.660 176.600 0.002 0.000 0.987 8 K CA -0.662 55.626 56.287 0.002 0.000 0.916 8 K CB 2.211 34.714 32.500 0.005 0.000 1.039 8 K HN 0.132 nan 8.250 nan 0.000 0.455 9 V N 1.348 121.263 119.914 0.001 0.000 2.409 9 V HA 0.486 4.606 4.120 0.000 0.000 0.291 9 V C -0.355 175.742 176.094 0.006 0.000 1.020 9 V CA -0.990 61.309 62.300 -0.001 0.000 0.848 9 V CB 1.430 33.243 31.823 -0.015 0.000 0.990 9 V HN 0.838 nan 8.190 nan 0.000 0.430 10 A N 5.304 128.131 122.820 0.012 0.000 2.318 10 A HA 0.856 5.176 4.320 0.000 0.000 0.324 10 A C -1.117 176.480 177.584 0.022 0.000 1.170 10 A CA -0.540 51.508 52.037 0.017 0.000 0.810 10 A CB 1.305 20.316 19.000 0.018 0.000 1.198 10 A HN 0.776 nan 8.150 nan 0.000 0.484 11 L N 3.660 124.897 121.223 0.024 0.000 2.298 11 L HA 0.732 5.072 4.340 0.000 0.000 0.284 11 L C -1.290 175.598 176.870 0.030 0.000 1.013 11 L CA -0.624 54.234 54.840 0.030 0.000 0.824 11 L CB 0.559 42.635 42.059 0.028 0.000 1.221 11 L HN 0.504 nan 8.230 nan 0.000 0.418 12 I N 4.416 125.003 120.570 0.028 0.000 2.382 12 I HA 0.425 4.595 4.170 0.000 0.000 0.286 12 I C 0.532 176.662 176.117 0.023 0.000 1.002 12 I CA -0.247 61.068 61.300 0.025 0.000 1.135 12 I CB 1.836 39.850 38.000 0.023 0.000 1.288 12 I HN 0.729 nan 8.210 nan 0.000 0.448 13 T N 1.742 116.310 114.554 0.024 0.000 2.913 13 T HA 0.572 4.922 4.350 0.000 0.000 0.287 13 T C 0.949 175.659 174.700 0.017 0.000 1.008 13 T CA -0.072 62.040 62.100 0.021 0.000 1.067 13 T CB 1.397 70.279 68.868 0.024 0.000 0.996 13 T HN 1.226 nan 8.240 nan 0.000 0.513 14 G N 0.733 109.540 108.800 0.013 0.000 2.272 14 G HA2 -0.026 3.934 3.960 0.000 0.000 0.280 14 G HA3 -0.026 3.934 3.960 0.000 0.000 0.280 14 G C 0.687 175.597 174.900 0.016 0.000 1.067 14 G CA 0.005 45.112 45.100 0.012 0.000 0.902 14 G HN 1.512 nan 8.290 nan 0.000 0.500 15 A N -0.224 122.604 122.820 0.013 0.000 2.275 15 A HA 0.482 4.802 4.320 0.000 0.000 0.212 15 A C 2.351 179.944 177.584 0.015 0.000 1.201 15 A CA 1.632 53.678 52.037 0.015 0.000 0.843 15 A CB -0.233 18.775 19.000 0.012 0.000 0.873 15 A HN 1.588 nan 8.150 nan 0.000 0.492 16 S N -0.191 115.518 115.700 0.014 0.000 2.489 16 S HA 0.133 4.604 4.470 0.000 0.000 0.228 16 S C 0.814 175.428 174.600 0.024 0.000 0.995 16 S CA 0.610 58.820 58.200 0.016 0.000 0.934 16 S CB -0.496 62.712 63.200 0.015 0.000 0.771 16 S HN 1.070 nan 8.310 nan 0.000 0.522 17 S N -1.484 114.234 115.700 0.029 0.000 2.643 17 S HA 0.718 5.189 4.470 0.000 0.000 0.270 17 S C 0.504 175.126 174.600 0.037 0.000 1.166 17 S CA -0.415 57.807 58.200 0.036 0.000 0.815 17 S CB 0.700 63.929 63.200 0.049 0.000 1.139 17 S HN 1.471 nan 8.310 nan 0.000 0.472 18 G N 1.231 110.055 108.800 0.040 0.000 2.596 18 G HA2 -0.293 3.667 3.960 0.000 0.000 0.295 18 G HA3 -0.293 3.667 3.960 0.000 0.000 0.295 18 G C 0.717 175.640 174.900 0.038 0.000 1.240 18 G CA 0.516 45.642 45.100 0.043 0.000 0.985 18 G HN 1.266 nan 8.290 nan 0.000 0.555 19 I N 1.633 122.228 120.570 0.042 0.000 2.208 19 I HA -0.075 4.096 4.170 0.000 0.000 0.245 19 I C 3.112 179.249 176.117 0.034 0.000 1.097 19 I CA 1.985 63.308 61.300 0.039 0.000 1.363 19 I CB -0.740 37.287 38.000 0.045 0.000 1.051 19 I HN 0.634 nan 8.210 nan 0.000 0.413 20 G N 0.049 108.868 108.800 0.032 0.000 2.422 20 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 20 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 20 G C 1.552 176.467 174.900 0.025 0.000 1.146 20 G CA 0.857 45.973 45.100 0.027 0.000 0.769 20 G HN 0.482 nan 8.290 nan 0.000 0.547 21 E N 0.497 120.712 120.200 0.025 0.000 2.047 21 E HA -0.035 4.316 4.350 0.000 0.000 0.191 21 E C 2.765 179.378 176.600 0.022 0.000 0.987 21 E CA 1.001 57.414 56.400 0.022 0.000 0.799 21 E CB -0.256 29.457 29.700 0.023 0.000 0.752 21 E HN 0.317 nan 8.360 nan 0.000 0.449 22 A N 0.326 123.161 122.820 0.025 0.000 1.933 22 A HA -0.150 4.171 4.320 0.000 0.000 0.218 22 A C 2.373 179.972 177.584 0.025 0.000 1.175 22 A CA 1.976 54.028 52.037 0.024 0.000 0.628 22 A CB -0.893 18.123 19.000 0.026 0.000 0.814 22 A HN 0.353 nan 8.150 nan 0.000 0.444 23 T N 0.327 114.896 114.554 0.026 0.000 2.708 23 T HA -0.005 4.345 4.350 0.000 0.000 0.266 23 T C 2.250 176.964 174.700 0.023 0.000 1.037 23 T CA 1.530 63.646 62.100 0.026 0.000 1.146 23 T CB -0.473 68.411 68.868 0.026 0.000 0.865 23 T HN 0.595 nan 8.240 nan 0.000 0.435 24 A N 1.942 124.775 122.820 0.022 0.000 1.908 24 A HA -0.156 4.164 4.320 0.000 0.000 0.218 24 A C 2.399 179.995 177.584 0.019 0.000 1.181 24 A CA 1.421 53.470 52.037 0.020 0.000 0.627 24 A CB -0.508 18.504 19.000 0.019 0.000 0.818 24 A HN 0.378 nan 8.150 nan 0.000 0.445 25 R N -0.730 119.782 120.500 0.019 0.000 2.073 25 R HA -0.111 4.229 4.340 0.000 0.000 0.234 25 R C 2.533 178.844 176.300 0.019 0.000 1.134 25 R CA 1.294 57.404 56.100 0.018 0.000 0.952 25 R CB -0.520 29.791 30.300 0.018 0.000 0.850 25 R HN 0.530 nan 8.270 nan 0.000 0.433 26 A N 1.268 124.101 122.820 0.021 0.000 1.902 26 A HA -0.116 4.205 4.320 0.000 0.000 0.217 26 A C 2.222 179.819 177.584 0.021 0.000 1.181 26 A CA 1.142 53.193 52.037 0.023 0.000 0.623 26 A CB -0.497 18.519 19.000 0.027 0.000 0.818 26 A HN 0.165 nan 8.150 nan 0.000 0.443 27 L N -0.948 120.288 121.223 0.020 0.000 2.072 27 L HA -0.126 4.215 4.340 0.000 0.000 0.205 27 L C 3.077 179.957 176.870 0.017 0.000 1.079 27 L CA 0.935 55.786 54.840 0.018 0.000 0.752 27 L CB -0.631 41.438 42.059 0.018 0.000 0.906 27 L HN 0.422 nan 8.230 nan 0.000 0.436 28 A N 0.357 123.188 122.820 0.017 0.000 1.933 28 A HA -0.166 4.154 4.320 0.000 0.000 0.218 28 A C 2.520 180.113 177.584 0.015 0.000 1.175 28 A CA 1.704 53.751 52.037 0.016 0.000 0.628 28 A CB -0.627 18.383 19.000 0.017 0.000 0.814 28 A HN 0.396 nan 8.150 nan 0.000 0.444 29 A N -0.693 122.136 122.820 0.016 0.000 2.019 29 A HA -0.094 4.226 4.320 0.000 0.000 0.219 29 A C 1.737 179.330 177.584 0.015 0.000 1.164 29 A CA 1.422 53.468 52.037 0.015 0.000 0.644 29 A CB -0.266 18.743 19.000 0.016 0.000 0.805 29 A HN 0.444 nan 8.150 nan 0.000 0.449 30 E N -1.238 118.972 120.200 0.016 0.000 2.489 30 E HA 0.175 4.525 4.350 0.000 0.000 0.193 30 E C 1.154 177.761 176.600 0.013 0.000 1.057 30 E CA 0.639 57.048 56.400 0.015 0.000 0.866 30 E CB -0.028 29.681 29.700 0.016 0.000 0.916 30 E HN 0.772 nan 8.360 nan 0.000 0.500 31 G N 0.981 109.788 108.800 0.012 0.000 2.176 31 G HA2 -0.266 3.694 3.960 0.000 0.000 0.232 31 G HA3 -0.266 3.694 3.960 0.000 0.000 0.232 31 G C 0.467 175.373 174.900 0.010 0.000 0.986 31 G CA 0.079 45.185 45.100 0.010 0.000 0.643 31 G HN 0.463 nan 8.290 nan 0.000 0.522 32 A N 0.219 123.045 122.820 0.011 0.000 2.388 32 A HA 0.842 5.162 4.320 0.000 0.000 0.257 32 A C 0.922 178.513 177.584 0.012 0.000 1.095 32 A CA 0.898 52.941 52.037 0.011 0.000 0.791 32 A CB 0.600 19.608 19.000 0.012 0.000 1.029 32 A HN 2.068 nan 8.150 nan 0.000 0.489 33 A N 1.595 124.422 122.820 0.010 0.000 2.440 33 A HA 0.511 4.832 4.320 0.000 0.000 0.251 33 A C 0.239 177.835 177.584 0.020 0.000 1.089 33 A CA 0.200 52.245 52.037 0.014 0.000 0.779 33 A CB -0.195 18.808 19.000 0.006 0.000 1.022 33 A HN 2.041 nan 8.150 nan 0.000 0.492 34 V N 0.336 120.269 119.914 0.030 0.000 2.444 34 V HA 0.796 4.917 4.120 0.000 0.000 0.294 34 V C 0.147 176.275 176.094 0.057 0.000 1.022 34 V CA -0.425 61.897 62.300 0.035 0.000 0.850 34 V CB 0.864 32.704 31.823 0.028 0.000 0.992 34 V HN 1.405 nan 8.190 nan 0.000 0.426 35 A N 7.118 129.977 122.820 0.065 0.000 2.269 35 A HA 0.815 5.136 4.320 0.000 0.000 0.302 35 A C 0.004 177.615 177.584 0.045 0.000 1.266 35 A CA -0.598 51.496 52.037 0.094 0.000 0.894 35 A CB 0.075 19.154 19.000 0.132 0.000 1.147 35 A HN 1.440 nan 8.150 nan 0.000 0.537 36 I N 0.708 121.288 120.570 0.017 0.000 2.339 36 I HA 0.773 4.943 4.170 0.000 0.000 0.290 36 I C 0.046 176.153 176.117 -0.016 0.000 0.994 36 I CA -0.638 60.664 61.300 0.002 0.000 1.191 36 I CB 1.795 39.795 38.000 0.001 0.000 1.343 36 I HN 0.501 nan 8.210 nan 0.000 0.458 37 A N 5.026 127.844 122.820 -0.003 0.000 2.343 37 A HA 1.021 5.342 4.320 0.000 0.000 0.316 37 A C -0.298 177.285 177.584 -0.002 0.000 1.104 37 A CA -0.069 51.964 52.037 -0.007 0.000 0.768 37 A CB 1.480 20.483 19.000 0.006 0.000 1.213 37 A HN 1.401 nan 8.150 nan 0.000 0.456 38 A N 1.676 124.491 122.820 -0.007 0.000 2.410 38 A HA 0.642 4.963 4.320 0.000 0.000 0.300 38 A C 0.181 177.761 177.584 -0.006 0.000 1.077 38 A CA -0.419 51.616 52.037 -0.004 0.000 0.610 38 A CB 0.152 19.152 19.000 -0.001 0.000 1.371 38 A HN 0.707 nan 8.150 nan 0.000 0.510 39 R N -0.475 120.023 120.500 -0.004 0.000 2.128 39 R HA 0.128 4.468 4.340 0.000 0.000 0.211 39 R C 0.268 176.567 176.300 -0.001 0.000 1.067 39 R CA 0.517 56.615 56.100 -0.003 0.000 1.010 39 R CB -0.006 30.292 30.300 -0.002 0.000 0.922 39 R HN 0.557 nan 8.270 nan 0.000 0.457 40 R N 2.145 122.647 120.500 0.003 0.000 2.609 40 R HA 0.020 4.360 4.340 0.000 0.000 0.271 40 R C 1.272 177.572 176.300 -0.000 0.000 1.403 40 R CA -0.264 55.840 56.100 0.007 0.000 1.138 40 R CB 0.404 30.713 30.300 0.016 0.000 1.142 40 R HN 0.117 nan 8.270 nan 0.000 0.559 41 V N 0.049 119.960 119.914 -0.005 0.000 2.392 41 V HA -0.249 3.872 4.120 0.000 0.000 0.249 41 V C 1.825 177.913 176.094 -0.010 0.000 1.059 41 V CA 1.394 63.687 62.300 -0.013 0.000 1.051 41 V CB -0.296 31.517 31.823 -0.017 0.000 0.658 41 V HN 0.536 nan 8.190 nan 0.000 0.455 42 E N 0.932 121.130 120.200 -0.004 0.000 2.110 42 E HA -0.191 4.159 4.350 0.000 0.000 0.193 42 E C 2.228 178.828 176.600 0.000 0.000 0.988 42 E CA 1.378 57.777 56.400 -0.002 0.000 0.804 42 E CB -0.256 29.444 29.700 0.001 0.000 0.745 42 E HN 0.662 nan 8.360 nan 0.000 0.458 43 K N 0.491 120.892 120.400 0.003 0.000 2.097 43 K HA -0.026 4.295 4.320 0.000 0.000 0.205 43 K C 2.410 179.011 176.600 0.002 0.000 1.050 43 K CA 0.571 56.862 56.287 0.006 0.000 0.938 43 K CB -0.124 32.384 32.500 0.012 0.000 0.718 43 K HN 0.090 nan 8.250 nan 0.000 0.442 44 L N 0.628 121.849 121.223 -0.003 0.000 2.046 44 L HA -0.195 4.145 4.340 0.000 0.000 0.208 44 L C 2.526 179.388 176.870 -0.012 0.000 1.077 44 L CA 1.305 56.139 54.840 -0.010 0.000 0.747 44 L CB -0.393 41.654 42.059 -0.021 0.000 0.896 44 L HN 0.168 nan 8.230 nan 0.000 0.432 45 R N -0.080 120.412 120.500 -0.013 0.000 2.081 45 R HA -0.140 4.200 4.340 0.000 0.000 0.235 45 R C 2.425 178.722 176.300 -0.005 0.000 1.131 45 R CA 1.345 57.438 56.100 -0.012 0.000 0.960 45 R CB -0.535 29.758 30.300 -0.011 0.000 0.856 45 R HN 0.357 nan 8.270 nan 0.000 0.436 46 A N 1.458 124.277 122.820 -0.001 0.000 1.902 46 A HA -0.167 4.153 4.320 0.000 0.000 0.217 46 A C 2.125 179.711 177.584 0.003 0.000 1.181 46 A CA 1.153 53.191 52.037 0.002 0.000 0.623 46 A CB -0.464 18.538 19.000 0.004 0.000 0.818 46 A HN 0.245 nan 8.150 nan 0.000 0.443 47 L N 0.092 121.317 121.223 0.004 0.000 2.056 47 L HA 0.024 4.364 4.340 0.000 0.000 0.207 47 L C 2.375 179.248 176.870 0.005 0.000 1.078 47 L CA 2.373 57.217 54.840 0.006 0.000 0.749 47 L CB -1.115 40.948 42.059 0.007 0.000 0.901 47 L HN 0.283 nan 8.230 nan 0.000 0.433 48 G N -1.003 107.798 108.800 0.002 0.000 2.440 48 G HA2 -0.281 3.680 3.960 0.000 0.000 0.218 48 G HA3 -0.281 3.680 3.960 0.000 0.000 0.218 48 G C 1.276 176.180 174.900 0.006 0.000 1.154 48 G CA 0.904 46.005 45.100 0.002 0.000 0.767 48 G HN 0.435 nan 8.290 nan 0.000 0.552 49 D N 0.189 120.592 120.400 0.004 0.000 2.097 49 D HA -0.100 4.540 4.640 0.000 0.000 0.195 49 D C 2.236 178.540 176.300 0.007 0.000 0.989 49 D CA 1.214 55.218 54.000 0.005 0.000 0.827 49 D CB -0.336 40.466 40.800 0.004 0.000 0.966 49 D HN 0.561 nan 8.370 nan 0.000 0.456 50 E N 0.543 120.747 120.200 0.007 0.000 2.058 50 E HA -0.167 4.183 4.350 0.000 0.000 0.194 50 E C 2.328 178.933 176.600 0.009 0.000 0.997 50 E CA 0.735 57.140 56.400 0.008 0.000 0.801 50 E CB -0.141 29.564 29.700 0.008 0.000 0.746 50 E HN 0.219 nan 8.360 nan 0.000 0.450 51 L N 0.382 121.612 121.223 0.010 0.000 2.056 51 L HA -0.137 4.203 4.340 0.000 0.000 0.207 51 L C 2.718 179.595 176.870 0.012 0.000 1.078 51 L CA 1.557 56.404 54.840 0.012 0.000 0.749 51 L CB -0.556 41.511 42.059 0.014 0.000 0.901 51 L HN 0.214 nan 8.230 nan 0.000 0.433 52 T N 0.000 114.562 114.554 0.012 0.000 2.788 52 T HA -0.140 4.211 4.350 0.000 0.000 0.268 52 T C 1.942 176.648 174.700 0.011 0.000 1.044 52 T CA 1.303 63.410 62.100 0.013 0.000 1.139 52 T CB -0.175 68.701 68.868 0.013 0.000 0.867 52 T HN 0.437 nan 8.240 nan 0.000 0.454 53 A N 1.015 123.840 122.820 0.009 0.000 2.067 53 A HA 0.341 4.661 4.320 0.000 0.000 0.219 53 A C 2.307 179.896 177.584 0.008 0.000 1.158 53 A CA 1.320 53.362 52.037 0.008 0.000 0.661 53 A CB -0.563 18.441 19.000 0.007 0.000 0.801 53 A HN 0.481 nan 8.150 nan 0.000 0.452 54 A N -1.816 121.010 122.820 0.009 0.000 2.251 54 A HA 0.436 4.757 4.320 0.000 0.000 0.209 54 A C 1.627 179.216 177.584 0.009 0.000 1.187 54 A CA 1.072 53.115 52.037 0.009 0.000 0.823 54 A CB -0.773 18.233 19.000 0.010 0.000 0.846 54 A HN 1.764 nan 8.150 nan 0.000 0.486 55 G N -2.162 106.644 108.800 0.010 0.000 2.159 55 G HA2 0.124 4.085 3.960 0.000 0.000 0.227 55 G HA3 0.124 4.085 3.960 0.000 0.000 0.227 55 G C 0.386 175.293 174.900 0.011 0.000 0.986 55 G CA 0.192 45.298 45.100 0.009 0.000 0.651 55 G HN 1.509 nan 8.290 nan 0.000 0.523 56 A N -0.103 122.724 122.820 0.012 0.000 2.286 56 A HA 0.714 5.035 4.320 0.000 0.000 0.286 56 A C 0.485 178.078 177.584 0.016 0.000 1.097 56 A CA -0.108 51.938 52.037 0.014 0.000 0.821 56 A CB 0.663 19.672 19.000 0.016 0.000 1.076 56 A HN 0.293 nan 8.150 nan 0.000 0.490 57 K N 1.229 121.640 120.400 0.018 0.000 2.262 57 K HA 0.515 4.835 4.320 0.000 0.000 0.282 57 K C -1.406 175.214 176.600 0.034 0.000 1.066 57 K CA -0.138 56.162 56.287 0.022 0.000 0.901 57 K CB 0.804 33.313 32.500 0.015 0.000 1.089 57 K HN 0.449 nan 8.250 nan 0.000 0.476 58 V N 3.419 123.360 119.914 0.045 0.000 2.604 58 V HA 0.222 4.342 4.120 0.000 0.000 0.305 58 V C -0.989 175.171 176.094 0.111 0.000 1.043 58 V CA -0.961 61.374 62.300 0.060 0.000 0.888 58 V CB 1.533 33.376 31.823 0.034 0.000 0.995 58 V HN 0.728 nan 8.190 nan 0.000 0.429 59 H N 2.733 121.801 119.070 -0.003 0.000 2.800 59 H HA 0.628 5.185 4.556 0.000 0.000 0.322 59 H C -1.020 174.306 175.328 -0.003 0.000 0.979 59 H CA -0.409 55.636 56.048 -0.005 0.000 1.277 59 H CB 1.608 31.364 29.762 -0.010 0.000 1.484 59 H HN 0.419 nan 8.280 nan 0.000 0.512 60 V N 7.345 127.064 119.914 -0.325 0.000 2.488 60 V HA 0.192 4.312 4.120 0.000 0.000 0.277 60 V C 0.033 175.906 176.094 -0.368 0.000 1.046 60 V CA -0.360 61.789 62.300 -0.252 0.000 0.986 60 V CB 0.704 32.443 31.823 -0.141 0.000 0.989 60 V HN 0.647 nan 8.190 nan 0.000 0.475 61 L N 4.664 125.758 121.223 -0.214 0.000 2.342 61 L HA 0.469 4.809 4.340 0.000 0.000 0.276 61 L C 0.231 177.055 176.870 -0.076 0.000 0.997 61 L CA -0.242 54.507 54.840 -0.153 0.000 0.838 61 L CB 1.744 43.754 42.059 -0.082 0.000 1.224 61 L HN 0.637 nan 8.230 nan 0.000 0.416 62 E N 4.220 124.382 120.200 -0.063 0.000 2.217 62 E HA 0.350 4.700 4.350 0.000 0.000 0.279 62 E C -1.375 175.214 176.600 -0.019 0.000 1.068 62 E CA -0.365 56.015 56.400 -0.034 0.000 0.882 62 E CB 0.904 30.587 29.700 -0.028 0.000 1.039 62 E HN 0.359 nan 8.360 nan 0.000 0.418 63 L N 5.010 126.227 121.223 -0.009 0.000 2.526 63 L HA 0.340 4.680 4.340 0.000 0.000 0.263 63 L C -1.668 175.207 176.870 0.008 0.000 0.943 63 L CA -0.617 54.224 54.840 0.002 0.000 0.859 63 L CB 2.120 44.184 42.059 0.008 0.000 1.313 63 L HN 0.388 nan 8.230 nan 0.000 0.406 64 D N 3.126 123.535 120.400 0.014 0.000 2.373 64 D HA 0.242 4.882 4.640 0.000 0.000 0.227 64 D C 1.143 177.467 176.300 0.040 0.000 1.091 64 D CA -0.098 53.914 54.000 0.021 0.000 0.840 64 D CB 1.844 42.655 40.800 0.019 0.000 1.060 64 D HN 0.485 nan 8.370 nan 0.000 0.502 65 V N 2.816 122.756 119.914 0.043 0.000 2.759 65 V HA -0.079 4.042 4.120 0.000 0.000 0.256 65 V C 1.948 178.119 176.094 0.129 0.000 1.080 65 V CA 1.585 63.928 62.300 0.072 0.000 1.101 65 V CB -0.972 30.879 31.823 0.046 0.000 0.698 65 V HN 0.498 nan 8.190 nan 0.000 0.477 66 A N 0.576 123.455 122.820 0.099 0.000 2.119 66 A HA -0.065 4.255 4.320 0.000 0.000 0.217 66 A C 1.261 178.967 177.584 0.204 0.000 1.153 66 A CA 1.125 53.244 52.037 0.136 0.000 0.692 66 A CB -0.619 18.422 19.000 0.068 0.000 0.799 66 A HN 0.646 nan 8.150 nan 0.000 0.458 67 D N -0.497 119.976 120.400 0.121 0.000 2.365 67 D HA 0.188 4.828 4.640 0.000 0.000 0.237 67 D C 1.189 177.477 176.300 -0.021 0.000 1.190 67 D CA -0.353 53.679 54.000 0.053 0.000 0.867 67 D CB 0.404 41.218 40.800 0.023 0.000 1.050 67 D HN 0.238 nan 8.370 nan 0.000 0.491 68 R N 2.805 123.191 120.500 -0.190 0.000 2.083 68 R HA -0.175 4.165 4.340 0.000 0.000 0.237 68 R C 1.513 177.659 176.300 -0.257 0.000 1.137 68 R CA 1.458 57.240 56.100 -0.529 0.000 0.951 68 R CB 0.149 29.937 30.300 -0.852 0.000 0.851 68 R HN 0.607 nan 8.270 nan 0.000 0.434 69 Q N -0.888 118.820 119.800 -0.153 0.000 2.084 69 Q HA -0.106 4.235 4.340 0.000 0.000 0.202 69 Q C 2.124 178.094 176.000 -0.051 0.000 0.978 69 Q CA 1.594 57.345 55.803 -0.087 0.000 0.844 69 Q CB -0.347 28.356 28.738 -0.058 0.000 0.898 69 Q HN 0.533 nan 8.270 nan 0.000 0.426 70 G N 0.806 109.584 108.800 -0.036 0.000 2.422 70 G HA2 -0.186 3.775 3.960 0.000 0.000 0.218 70 G HA3 -0.186 3.775 3.960 0.000 0.000 0.218 70 G C 1.638 176.537 174.900 -0.002 0.000 1.146 70 G CA 0.843 45.936 45.100 -0.011 0.000 0.769 70 G HN 0.204 nan 8.290 nan 0.000 0.547 71 V N 1.486 121.397 119.914 -0.006 0.000 2.255 71 V HA -0.190 3.931 4.120 0.000 0.000 0.247 71 V C 2.632 178.734 176.094 0.014 0.000 1.051 71 V CA 2.319 64.629 62.300 0.017 0.000 1.018 71 V CB -0.416 31.430 31.823 0.038 0.000 0.641 71 V HN 0.307 nan 8.190 nan 0.000 0.445 72 D N 0.263 120.656 120.400 -0.011 0.000 2.123 72 D HA -0.142 4.498 4.640 0.000 0.000 0.196 72 D C 2.170 178.481 176.300 0.020 0.000 0.992 72 D CA 1.691 55.695 54.000 0.006 0.000 0.833 72 D CB -0.326 40.463 40.800 -0.018 0.000 0.954 72 D HN 0.473 nan 8.370 nan 0.000 0.455 73 A N 0.985 123.811 122.820 0.010 0.000 1.930 73 A HA 0.046 4.366 4.320 0.000 0.000 0.217 73 A C 2.321 179.923 177.584 0.030 0.000 1.175 73 A CA 1.894 53.941 52.037 0.018 0.000 0.627 73 A CB -0.587 18.420 19.000 0.012 0.000 0.815 73 A HN 0.226 nan 8.150 nan 0.000 0.443 74 A N -0.428 122.410 122.820 0.030 0.000 1.902 74 A HA -0.013 4.308 4.320 0.000 0.000 0.217 74 A C 2.226 179.834 177.584 0.041 0.000 1.181 74 A CA 1.848 53.911 52.037 0.043 0.000 0.623 74 A CB -0.919 18.102 19.000 0.034 0.000 0.818 74 A HN 0.374 nan 8.150 nan 0.000 0.443 75 V N -0.171 119.757 119.914 0.024 0.000 2.307 75 V HA -0.225 3.895 4.120 0.000 0.000 0.245 75 V C 3.064 179.115 176.094 -0.073 0.000 1.045 75 V CA 1.903 64.194 62.300 -0.015 0.000 1.024 75 V CB -1.282 30.560 31.823 0.032 0.000 0.651 75 V HN 0.612 nan 8.190 nan 0.000 0.449 76 A N -0.775 122.037 122.820 -0.013 0.000 1.908 76 A HA -0.251 4.069 4.320 0.000 0.000 0.218 76 A C 2.549 180.111 177.584 -0.037 0.000 1.181 76 A CA 2.302 54.331 52.037 -0.015 0.000 0.627 76 A CB -0.798 18.218 19.000 0.028 0.000 0.818 76 A HN 0.465 nan 8.150 nan 0.000 0.445 77 S N -1.121 114.580 115.700 0.002 0.000 2.368 77 S HA -0.132 4.338 4.470 0.000 0.000 0.225 77 S C 2.090 176.629 174.600 -0.101 0.000 1.030 77 S CA 2.093 60.309 58.200 0.027 0.000 0.999 77 S CB -0.521 62.785 63.200 0.178 0.000 0.844 77 S HN 0.661 nan 8.310 nan 0.000 0.459 78 T N 1.488 116.006 114.554 -0.060 0.000 2.708 78 T HA -0.057 4.293 4.350 0.000 0.000 0.266 78 T C 1.838 176.419 174.700 -0.199 0.000 1.037 78 T CA 1.551 63.577 62.100 -0.124 0.000 1.146 78 T CB -0.496 68.357 68.868 -0.025 0.000 0.865 78 T HN 0.251 nan 8.240 nan 0.000 0.435 79 V N 1.426 121.217 119.914 -0.205 0.000 2.407 79 V HA -0.153 3.967 4.120 0.000 0.000 0.248 79 V C 2.562 178.573 176.094 -0.138 0.000 1.055 79 V CA 2.002 64.178 62.300 -0.205 0.000 1.049 79 V CB -0.594 31.035 31.823 -0.324 0.000 0.662 79 V HN 0.483 nan 8.190 nan 0.000 0.455 80 E N 0.978 121.099 120.200 -0.131 0.000 2.051 80 E HA -0.175 4.175 4.350 0.000 0.000 0.192 80 E C 2.062 178.576 176.600 -0.144 0.000 0.991 80 E CA 1.819 58.157 56.400 -0.105 0.000 0.799 80 E CB -0.407 29.247 29.700 -0.077 0.000 0.748 80 E HN 0.503 nan 8.360 nan 0.000 0.449 81 A N -0.161 122.505 122.820 -0.257 0.000 1.970 81 A HA 0.097 4.417 4.320 0.000 0.000 0.216 81 A C 1.950 179.409 177.584 -0.209 0.000 1.170 81 A CA 0.973 52.826 52.037 -0.307 0.000 0.645 81 A CB -0.080 18.490 19.000 -0.716 0.000 0.816 81 A HN 0.331 nan 8.150 nan 0.000 0.447 82 L N -2.359 118.749 121.223 -0.191 0.000 2.858 82 L HA 0.335 4.676 4.340 0.000 0.000 0.251 82 L C 1.510 178.335 176.870 -0.075 0.000 1.149 82 L CA 0.502 55.276 54.840 -0.111 0.000 0.955 82 L CB 0.499 42.502 42.059 -0.093 0.000 1.289 82 L HN 0.518 nan 8.230 nan 0.000 0.542 83 G N 0.022 108.774 108.800 -0.079 0.000 2.194 83 G HA2 -0.107 3.854 3.960 0.000 0.000 0.236 83 G HA3 -0.107 3.854 3.960 0.000 0.000 0.236 83 G C 0.420 175.298 174.900 -0.037 0.000 0.987 83 G CA -0.133 44.938 45.100 -0.049 0.000 0.635 83 G HN 0.727 nan 8.290 nan 0.000 0.520 84 G N -1.549 107.217 108.800 -0.056 0.000 2.317 84 G HA2 0.588 4.548 3.960 0.000 0.000 0.293 84 G HA3 0.588 4.548 3.960 0.000 0.000 0.293 84 G C -2.253 172.610 174.900 -0.063 0.000 1.287 84 G CA 0.092 45.169 45.100 -0.039 0.000 0.850 84 G HN 1.455 nan 8.290 nan 0.000 0.515 85 L N 0.495 121.705 121.223 -0.021 0.000 2.528 85 L HA 0.643 4.983 4.340 0.000 0.000 0.267 85 L C -0.356 176.533 176.870 0.031 0.000 0.961 85 L CA -0.504 54.330 54.840 -0.010 0.000 0.866 85 L CB 1.863 43.900 42.059 -0.036 0.000 1.248 85 L HN 0.659 nan 8.230 nan 0.000 0.404 86 D N 4.380 124.793 120.400 0.022 0.000 2.470 86 D HA 0.329 4.969 4.640 0.000 0.000 0.238 86 D C -0.010 176.309 176.300 0.032 0.000 1.054 86 D CA 0.875 54.891 54.000 0.027 0.000 0.896 86 D CB 1.411 42.221 40.800 0.017 0.000 1.118 86 D HN 0.323 nan 8.370 nan 0.000 0.497 87 I N 1.715 122.301 120.570 0.027 0.000 2.534 87 I HA 0.217 4.388 4.170 0.000 0.000 0.288 87 I C -1.349 174.786 176.117 0.030 0.000 1.077 87 I CA -0.918 60.398 61.300 0.027 0.000 1.051 87 I CB 2.916 40.927 38.000 0.019 0.000 1.234 87 I HN -0.201 nan 8.210 nan 0.000 0.425 88 L N 8.235 129.480 121.223 0.037 0.000 2.313 88 L HA 0.645 4.985 4.340 0.000 0.000 0.283 88 L C -1.023 175.869 176.870 0.036 0.000 1.013 88 L CA -0.344 54.521 54.840 0.041 0.000 0.816 88 L CB 1.730 43.822 42.059 0.056 0.000 1.236 88 L HN 0.340 nan 8.230 nan 0.000 0.419 89 V N 5.084 125.017 119.914 0.032 0.000 2.313 89 V HA 0.402 4.522 4.120 0.000 0.000 0.278 89 V C -0.052 176.060 176.094 0.030 0.000 1.017 89 V CA -0.650 61.667 62.300 0.028 0.000 0.823 89 V CB 0.839 32.676 31.823 0.024 0.000 1.010 89 V HN 0.716 nan 8.190 nan 0.000 0.443 90 N N 4.722 123.441 118.700 0.032 0.000 2.739 90 N HA 0.082 4.822 4.740 0.000 0.000 0.266 90 N C 0.924 176.445 175.510 0.019 0.000 1.168 90 N CA 0.121 53.189 53.050 0.029 0.000 1.055 90 N CB 0.416 38.925 38.487 0.037 0.000 1.393 90 N HN 0.724 nan 8.380 nan 0.000 0.514 91 N N 0.964 119.676 118.700 0.020 0.000 2.407 91 N HA -0.004 4.736 4.740 0.000 0.000 0.182 91 N C 0.092 175.614 175.510 0.020 0.000 1.079 91 N CA -0.143 52.919 53.050 0.020 0.000 0.882 91 N CB 0.437 38.939 38.487 0.024 0.000 1.106 91 N HN 0.270 nan 8.380 nan 0.000 0.461 92 A N 0.666 123.495 122.820 0.014 0.000 2.580 92 A HA 0.446 4.766 4.320 0.000 0.000 0.244 92 A C 0.552 178.141 177.584 0.008 0.000 1.045 92 A CA 0.864 52.905 52.037 0.008 0.000 0.761 92 A CB -0.490 18.513 19.000 0.005 0.000 0.962 92 A HN 0.461 nan 8.150 nan 0.000 0.512 93 G N 0.832 109.638 108.800 0.009 0.000 2.579 93 G HA2 0.594 4.554 3.960 0.000 0.000 0.292 93 G HA3 0.594 4.554 3.960 0.000 0.000 0.292 93 G C -0.996 173.913 174.900 0.015 0.000 1.484 93 G CA -0.152 44.967 45.100 0.032 0.000 0.813 93 G HN 1.543 nan 8.290 nan 0.000 0.515 94 I N -2.081 118.513 120.570 0.040 0.000 2.769 94 I HA 0.793 4.963 4.170 0.000 0.000 0.298 94 I C -0.685 175.436 176.117 0.007 0.000 1.128 94 I CA -1.340 59.950 61.300 -0.017 0.000 1.031 94 I CB 2.687 40.644 38.000 -0.072 0.000 1.235 94 I HN 0.549 nan 8.210 nan 0.000 0.423 95 M N 6.660 126.165 119.600 -0.159 0.000 2.046 95 M HA 0.531 5.011 4.480 0.000 0.000 0.309 95 M C -2.060 174.069 176.300 -0.284 0.000 0.935 95 M CA -0.559 54.445 55.300 -0.493 0.000 0.915 95 M CB 1.163 33.206 32.600 -0.929 0.000 1.474 95 M HN 0.655 nan 8.290 nan 0.000 0.415 96 L N 6.792 127.924 121.223 -0.151 0.000 2.313 96 L HA 0.487 4.827 4.340 0.000 0.000 0.273 96 L C -0.856 175.996 176.870 -0.030 0.000 1.028 96 L CA -0.471 54.345 54.840 -0.040 0.000 0.871 96 L CB 0.831 42.920 42.059 0.051 0.000 1.242 96 L HN 0.677 nan 8.230 nan 0.000 0.434 97 L N 2.548 123.723 121.223 -0.081 0.000 2.379 97 L HA 0.937 5.277 4.340 0.000 0.000 0.269 97 L C 0.638 177.514 176.870 0.010 0.000 1.084 97 L CA -0.526 54.276 54.840 -0.065 0.000 0.802 97 L CB 1.548 43.509 42.059 -0.162 0.000 1.175 97 L HN 0.688 nan 8.230 nan 0.000 0.448 98 G N 1.212 109.998 108.800 -0.022 0.000 2.347 98 G HA2 0.224 4.184 3.960 0.000 0.000 0.303 98 G HA3 0.224 4.184 3.960 0.000 0.000 0.303 98 G C -3.272 171.541 174.900 -0.146 0.000 1.481 98 G CA -0.940 44.055 45.100 -0.176 0.000 0.914 98 G HN 0.273 nan 8.290 nan 0.000 0.638 99 P HA 0.281 nan 4.420 nan 0.000 0.270 99 P C 1.307 178.616 177.300 0.014 0.000 1.223 99 P CA -0.428 62.616 63.100 -0.093 0.000 0.785 99 P CB 0.964 32.599 31.700 -0.110 0.000 0.923 100 V N 0.435 120.397 119.914 0.079 0.000 2.358 100 V HA -0.176 3.945 4.120 0.000 0.000 0.246 100 V C 1.210 177.414 176.094 0.184 0.000 1.047 100 V CA 1.458 63.884 62.300 0.210 0.000 1.035 100 V CB -1.087 30.807 31.823 0.118 0.000 0.658 100 V HN 0.647 nan 8.190 nan 0.000 0.452 101 E N 0.994 121.242 120.200 0.081 0.000 2.558 101 E HA -0.145 4.205 4.350 0.000 0.000 0.255 101 E C 0.054 176.670 176.600 0.026 0.000 0.968 101 E CA 0.168 56.599 56.400 0.052 0.000 0.939 101 E CB -0.043 29.675 29.700 0.031 0.000 0.921 101 E HN 0.454 nan 8.360 nan 0.000 0.477 102 D N 1.474 121.883 120.400 0.016 0.000 2.792 102 D HA -0.237 4.404 4.640 0.000 0.000 0.231 102 D C -0.357 175.910 176.300 -0.055 0.000 1.160 102 D CA 1.097 55.086 54.000 -0.018 0.000 0.697 102 D CB -1.462 39.340 40.800 0.003 0.000 1.070 102 D HN 0.544 nan 8.370 nan 0.000 0.426 103 A N 0.415 123.184 122.820 -0.085 0.000 2.466 103 A HA 0.189 4.509 4.320 0.000 0.000 0.238 103 A C 0.589 177.990 177.584 -0.304 0.000 1.074 103 A CA 0.042 51.982 52.037 -0.163 0.000 0.774 103 A CB 0.462 19.406 19.000 -0.092 0.000 1.015 103 A HN 0.091 nan 8.150 nan 0.000 0.498 104 D N 1.380 121.634 120.400 -0.243 0.000 2.344 104 D HA 0.125 4.766 4.640 0.000 0.000 0.253 104 D C 1.579 177.593 176.300 -0.477 0.000 1.255 104 D CA 0.690 54.537 54.000 -0.256 0.000 0.894 104 D CB 0.627 41.359 40.800 -0.113 0.000 1.067 104 D HN 0.550 nan 8.370 nan 0.000 0.492 105 T N -0.344 113.849 114.554 -0.603 0.000 3.113 105 T HA -0.151 4.199 4.350 0.000 0.000 0.263 105 T C 1.744 176.240 174.700 -0.339 0.000 1.143 105 T CA 1.212 62.810 62.100 -0.835 0.000 1.090 105 T CB -0.408 68.040 68.868 -0.700 0.000 0.922 105 T HN 0.410 nan 8.240 nan 0.000 0.521 106 T N -0.233 114.200 114.554 -0.202 0.000 2.881 106 T HA -0.136 4.214 4.350 0.000 0.000 0.270 106 T C 1.482 176.172 174.700 -0.015 0.000 1.068 106 T CA 1.230 63.286 62.100 -0.073 0.000 1.131 106 T CB -0.616 68.221 68.868 -0.052 0.000 0.871 106 T HN 0.231 nan 8.240 nan 0.000 0.479 107 D N 0.624 121.002 120.400 -0.037 0.000 2.133 107 D HA -0.083 4.558 4.640 0.000 0.000 0.195 107 D C 1.649 178.093 176.300 0.240 0.000 0.997 107 D CA 1.112 55.162 54.000 0.084 0.000 0.840 107 D CB -0.345 40.518 40.800 0.105 0.000 0.947 107 D HN 0.543 nan 8.370 nan 0.000 0.452 108 W N 0.952 122.254 121.300 0.003 0.000 2.407 108 W HA -0.049 4.611 4.660 0.000 0.000 0.305 108 W C 2.641 179.158 176.519 -0.004 0.000 1.196 108 W CA 1.662 59.008 57.345 0.002 0.000 1.311 108 W CB -1.726 27.732 29.460 -0.004 0.000 1.135 108 W HN 0.085 nan 8.180 nan 0.000 0.514 109 T N -1.228 113.461 114.554 0.225 0.000 2.821 109 T HA -0.115 4.235 4.350 0.000 0.000 0.267 109 T C 1.888 176.635 174.700 0.078 0.000 1.046 109 T CA 1.177 63.350 62.100 0.121 0.000 1.139 109 T CB -0.434 68.480 68.868 0.076 0.000 0.871 109 T HN 0.059 nan 8.240 nan 0.000 0.454 110 R N 0.517 121.062 120.500 0.075 0.000 2.070 110 R HA 0.062 4.403 4.340 0.000 0.000 0.233 110 R C 2.739 179.068 176.300 0.049 0.000 1.137 110 R CA 1.766 57.895 56.100 0.049 0.000 0.945 110 R CB -0.489 29.835 30.300 0.040 0.000 0.845 110 R HN 0.448 nan 8.270 nan 0.000 0.430 111 M N 0.089 119.739 119.600 0.083 0.000 2.117 111 M HA -0.163 4.318 4.480 0.000 0.000 0.262 111 M C 2.326 178.646 176.300 0.032 0.000 1.065 111 M CA 1.608 56.957 55.300 0.082 0.000 1.114 111 M CB -0.267 32.415 32.600 0.137 0.000 1.361 111 M HN 0.133 nan 8.290 nan 0.000 0.408 112 I N 0.126 120.712 120.570 0.026 0.000 2.179 112 I HA -0.307 3.863 4.170 0.000 0.000 0.242 112 I C 1.870 177.950 176.117 -0.063 0.000 1.088 112 I CA 1.196 62.480 61.300 -0.027 0.000 1.357 112 I CB -0.486 37.506 38.000 -0.013 0.000 1.051 112 I HN 0.239 nan 8.210 nan 0.000 0.409 113 D N 0.332 120.712 120.400 -0.033 0.000 2.097 113 D HA -0.141 4.500 4.640 0.000 0.000 0.195 113 D C 2.221 178.483 176.300 -0.064 0.000 0.989 113 D CA 1.690 55.661 54.000 -0.049 0.000 0.827 113 D CB -0.298 40.502 40.800 -0.001 0.000 0.966 113 D HN 0.271 nan 8.370 nan 0.000 0.456 114 T N 0.832 115.365 114.554 -0.034 0.000 2.735 114 T HA -0.050 4.300 4.350 0.000 0.000 0.256 114 T C 1.606 176.276 174.700 -0.050 0.000 1.042 114 T CA 0.827 62.909 62.100 -0.030 0.000 1.147 114 T CB -0.227 68.634 68.868 -0.012 0.000 0.865 114 T HN 0.020 nan 8.240 nan 0.000 0.421 115 N N 0.931 119.607 118.700 -0.040 0.000 2.188 115 N HA 0.045 4.785 4.740 0.000 0.000 0.184 115 N C 1.490 176.933 175.510 -0.113 0.000 1.018 115 N CA 0.632 53.651 53.050 -0.052 0.000 0.858 115 N CB -0.259 38.212 38.487 -0.027 0.000 0.989 115 N HN 0.185 nan 8.380 nan 0.000 0.426 116 L N -0.766 120.367 121.223 -0.149 0.000 2.546 116 L HA 0.252 4.592 4.340 0.000 0.000 0.182 116 L C 1.664 178.334 176.870 -0.333 0.000 1.167 116 L CA 0.512 55.218 54.840 -0.223 0.000 0.845 116 L CB -0.966 40.980 42.059 -0.190 0.000 1.134 116 L HN -0.088 nan 8.230 nan 0.000 0.500 117 L N 0.413 121.427 121.223 -0.349 0.000 2.046 117 L HA -0.009 4.331 4.340 0.000 0.000 0.208 117 L C 2.341 178.809 176.870 -0.670 0.000 1.077 117 L CA 2.186 56.677 54.840 -0.582 0.000 0.747 117 L CB -1.642 40.092 42.059 -0.542 0.000 0.896 117 L HN 0.436 nan 8.230 nan 0.000 0.432 118 G N -0.797 107.801 108.800 -0.336 0.000 2.446 118 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 118 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 118 G C 1.747 176.593 174.900 -0.091 0.000 1.168 118 G CA 1.039 46.066 45.100 -0.123 0.000 0.771 118 G HN 0.437 nan 8.290 nan 0.000 0.551 119 L N -0.303 120.834 121.223 -0.144 0.000 2.046 119 L HA 0.022 4.363 4.340 0.000 0.000 0.208 119 L C 2.916 179.705 176.870 -0.136 0.000 1.077 119 L CA 1.441 56.218 54.840 -0.104 0.000 0.747 119 L CB -0.129 41.863 42.059 -0.112 0.000 0.896 119 L HN 0.244 nan 8.230 nan 0.000 0.432 120 M N -1.654 117.729 119.600 -0.362 0.000 2.132 120 M HA -0.217 4.263 4.480 0.000 0.000 0.263 120 M C 2.209 178.487 176.300 -0.036 0.000 1.065 120 M CA 1.938 56.965 55.300 -0.456 0.000 1.122 120 M CB -0.580 31.552 32.600 -0.779 0.000 1.365 120 M HN 0.250 nan 8.290 nan 0.000 0.411 121 Y N -0.412 119.841 120.300 -0.077 0.000 2.128 121 Y HA -0.304 4.246 4.550 0.001 0.000 0.284 121 Y C 2.715 178.628 175.900 0.023 0.000 1.154 121 Y CA 0.487 58.579 58.100 -0.014 0.000 1.149 121 Y CB -0.201 38.248 38.460 -0.018 0.000 0.976 121 Y HN 0.190 nan 8.280 nan 0.000 0.505 122 M N -0.347 119.366 119.600 0.189 0.000 2.117 122 M HA -0.191 4.290 4.480 0.000 0.000 0.262 122 M C 2.159 178.541 176.300 0.137 0.000 1.065 122 M CA 1.694 57.074 55.300 0.133 0.000 1.114 122 M CB -1.334 31.323 32.600 0.094 0.000 1.361 122 M HN 0.214 nan 8.290 nan 0.000 0.408 123 T N -0.154 114.494 114.554 0.158 0.000 2.684 123 T HA -0.197 4.153 4.350 0.000 0.000 0.267 123 T C 1.909 176.720 174.700 0.185 0.000 1.036 123 T CA 1.714 63.932 62.100 0.197 0.000 1.148 123 T CB -0.277 68.795 68.868 0.341 0.000 0.863 123 T HN 0.383 nan 8.240 nan 0.000 0.436 124 R N 0.886 121.508 120.500 0.204 0.000 2.073 124 R HA -0.022 4.318 4.340 0.000 0.000 0.234 124 R C 2.577 178.951 176.300 0.124 0.000 1.134 124 R CA 1.482 57.683 56.100 0.168 0.000 0.952 124 R CB -0.467 29.944 30.300 0.186 0.000 0.850 124 R HN 0.363 nan 8.270 nan 0.000 0.433 125 A N 0.591 123.487 122.820 0.127 0.000 1.930 125 A HA -0.029 4.292 4.320 0.000 0.000 0.217 125 A C 2.288 179.974 177.584 0.171 0.000 1.175 125 A CA 1.518 53.626 52.037 0.118 0.000 0.627 125 A CB -0.573 18.487 19.000 0.100 0.000 0.815 125 A HN 0.550 nan 8.150 nan 0.000 0.443 126 A N -0.890 122.030 122.820 0.167 0.000 2.014 126 A HA 0.124 4.445 4.320 0.000 0.000 0.218 126 A C 1.966 179.658 177.584 0.180 0.000 1.163 126 A CA 1.303 53.462 52.037 0.203 0.000 0.652 126 A CB -0.467 18.613 19.000 0.133 0.000 0.808 126 A HN 0.427 nan 8.150 nan 0.000 0.449 127 L N 0.489 121.778 121.223 0.111 0.000 1.997 127 L HA -0.123 4.217 4.340 0.000 0.000 0.216 127 L C -0.651 176.224 176.870 0.009 0.000 1.074 127 L CA 2.551 57.428 54.840 0.061 0.000 0.763 127 L CB -1.338 40.752 42.059 0.052 0.000 0.890 127 L HN 0.181 nan 8.230 nan 0.000 0.434 128 P HA -0.165 nan 4.420 nan 0.000 0.216 128 P C 1.373 178.553 177.300 -0.200 0.000 1.150 128 P CA 1.596 64.591 63.100 -0.175 0.000 0.837 128 P CB -0.229 31.287 31.700 -0.307 0.000 0.786 129 H N -1.127 117.953 119.070 0.016 0.000 2.395 129 H HA 0.061 4.617 4.556 0.000 0.000 0.299 129 H C 2.066 177.401 175.328 0.013 0.000 1.070 129 H CA 0.981 57.036 56.048 0.012 0.000 1.356 129 H CB -0.785 28.985 29.762 0.013 0.000 1.401 129 H HN 0.161 nan 8.280 nan 0.000 0.524 130 L N 0.445 121.747 121.223 0.132 0.000 2.093 130 L HA -0.135 4.205 4.340 0.000 0.000 0.208 130 L C 2.606 179.507 176.870 0.052 0.000 1.085 130 L CA 0.558 55.448 54.840 0.084 0.000 0.755 130 L CB -0.418 41.687 42.059 0.076 0.000 0.904 130 L HN 0.121 nan 8.230 nan 0.000 0.435 131 L N -0.355 120.887 121.223 0.031 0.000 2.046 131 L HA -0.225 4.115 4.340 0.000 0.000 0.208 131 L C 2.859 179.734 176.870 0.008 0.000 1.077 131 L CA 1.327 56.175 54.840 0.014 0.000 0.747 131 L CB -0.425 41.631 42.059 -0.005 0.000 0.896 131 L HN 0.238 nan 8.230 nan 0.000 0.432 132 R N -0.040 120.464 120.500 0.006 0.000 2.092 132 R HA -0.139 4.201 4.340 0.000 0.000 0.231 132 R C 2.269 178.572 176.300 0.005 0.000 1.119 132 R CA 1.593 57.695 56.100 0.004 0.000 0.970 132 R CB -0.067 30.237 30.300 0.008 0.000 0.864 132 R HN 0.415 nan 8.270 nan 0.000 0.440 133 S N 0.035 115.747 115.700 0.020 0.000 2.575 133 S HA 0.112 4.582 4.470 0.000 0.000 0.215 133 S C -0.003 174.591 174.600 -0.010 0.000 0.966 133 S CA -0.269 57.935 58.200 0.008 0.000 0.911 133 S CB 0.341 63.557 63.200 0.027 0.000 0.780 133 S HN 0.182 nan 8.310 nan 0.000 0.514 134 K N 1.163 121.562 120.400 -0.001 0.000 3.156 134 K HA -0.117 4.203 4.320 0.000 0.000 0.266 134 K C 0.558 177.208 176.600 0.084 0.000 0.966 134 K CA 0.823 57.121 56.287 0.018 0.000 0.719 134 K CB -2.606 29.802 32.500 -0.153 0.000 1.333 134 K HN 0.639 nan 8.250 nan 0.000 0.468 135 G N -0.321 108.524 108.800 0.075 0.000 2.510 135 G HA2 0.516 4.477 3.960 0.000 0.000 0.280 135 G HA3 0.516 4.477 3.960 0.000 0.000 0.280 135 G C -0.572 174.373 174.900 0.076 0.000 1.386 135 G CA -0.257 44.886 45.100 0.073 0.000 1.047 135 G HN 0.128 nan 8.290 nan 0.000 0.527 136 T N -0.639 113.945 114.554 0.051 0.000 2.848 136 T HA 0.429 4.780 4.350 0.000 0.000 0.285 136 T C -0.906 173.813 174.700 0.032 0.000 0.995 136 T CA -0.294 61.825 62.100 0.032 0.000 0.970 136 T CB 1.810 70.686 68.868 0.012 0.000 0.976 136 T HN 0.474 nan 8.240 nan 0.000 0.441 137 V N 4.848 124.781 119.914 0.031 0.000 2.370 137 V HA 0.615 4.735 4.120 0.000 0.000 0.279 137 V C -0.688 175.421 176.094 0.026 0.000 1.029 137 V CA -0.368 61.955 62.300 0.038 0.000 0.870 137 V CB 1.004 32.861 31.823 0.055 0.000 0.984 137 V HN 0.720 nan 8.190 nan 0.000 0.451 138 V N 7.767 127.694 119.914 0.022 0.000 2.347 138 V HA 0.485 4.605 4.120 0.000 0.000 0.280 138 V C -0.250 175.852 176.094 0.013 0.000 1.021 138 V CA -0.670 61.634 62.300 0.008 0.000 0.847 138 V CB 1.475 33.301 31.823 0.004 0.000 0.990 138 V HN 0.852 nan 8.190 nan 0.000 0.444 139 Q N 4.377 124.177 119.800 -0.000 0.000 2.303 139 Q HA 0.437 4.777 4.340 0.000 0.000 0.257 139 Q C -0.411 175.576 176.000 -0.021 0.000 0.941 139 Q CA -0.796 55.008 55.803 0.001 0.000 0.931 139 Q CB 1.867 30.608 28.738 0.006 0.000 1.215 139 Q HN 0.679 nan 8.270 nan 0.000 0.437 140 M N 2.442 122.036 119.600 -0.010 0.000 2.497 140 M HA 0.120 4.601 4.480 0.000 0.000 0.336 140 M C 0.143 176.423 176.300 -0.033 0.000 1.378 140 M CA 0.177 55.471 55.300 -0.011 0.000 1.375 140 M CB 0.015 32.622 32.600 0.011 0.000 1.337 140 M HN 0.589 nan 8.290 nan 0.000 0.461 141 S N 2.235 117.895 115.700 -0.067 0.000 2.301 141 S HA 0.787 5.257 4.470 0.000 0.000 0.245 141 S C -0.203 174.339 174.600 -0.096 0.000 1.191 141 S CA -0.077 58.050 58.200 -0.120 0.000 1.032 141 S CB 0.569 63.660 63.200 -0.182 0.000 1.104 141 S HN 0.774 nan 8.310 nan 0.000 0.453 142 S N -1.464 114.146 115.700 -0.151 0.000 2.611 142 S HA 0.298 4.769 4.470 0.000 0.000 0.270 142 S C 0.401 174.906 174.600 -0.159 0.000 1.131 142 S CA -0.203 57.951 58.200 -0.077 0.000 0.826 142 S CB 0.269 63.453 63.200 -0.027 0.000 1.095 142 S HN 0.718 nan 8.310 nan 0.000 0.461 143 I N 2.524 123.089 120.570 -0.007 0.000 2.399 143 I HA -0.104 4.066 4.170 0.000 0.000 0.254 143 I C 2.023 178.085 176.117 -0.092 0.000 1.146 143 I CA 2.193 63.494 61.300 0.002 0.000 1.412 143 I CB -0.377 37.803 38.000 0.300 0.000 1.076 143 I HN 0.747 nan 8.210 nan 0.000 0.432 144 A N 0.149 122.940 122.820 -0.048 0.000 2.172 144 A HA -0.002 4.318 4.320 0.000 0.000 0.216 144 A C 2.089 179.538 177.584 -0.226 0.000 1.154 144 A CA 1.217 53.227 52.037 -0.045 0.000 0.701 144 A CB -0.994 17.983 19.000 -0.038 0.000 0.789 144 A HN 0.550 nan 8.150 nan 0.000 0.465 145 G N -1.946 106.555 108.800 -0.497 0.000 3.042 145 G HA2 0.165 4.125 3.960 0.000 0.000 0.212 145 G HA3 0.165 4.125 3.960 0.000 0.000 0.212 145 G C 1.338 175.292 174.900 -1.577 0.000 1.166 145 G CA -0.073 44.442 45.100 -0.975 0.000 0.767 145 G HN 0.322 nan 8.290 nan 0.000 0.546 146 R N -1.001 118.908 120.500 -0.985 0.000 2.492 146 R HA 0.298 4.638 4.340 0.000 0.000 0.219 146 R C -0.462 175.786 176.300 -0.088 0.000 0.886 146 R CA 0.223 55.920 56.100 -0.673 0.000 1.003 146 R CB 1.114 30.932 30.300 -0.804 0.000 1.345 146 R HN 0.167 nan 8.270 nan 0.000 0.631 147 V N 2.499 122.458 119.914 0.074 0.000 2.808 147 V HA 0.338 4.458 4.120 0.000 0.000 0.308 147 V C -1.040 175.213 176.094 0.264 0.000 1.099 147 V CA -1.073 61.358 62.300 0.217 0.000 0.920 147 V CB 2.755 34.685 31.823 0.177 0.000 1.014 147 V HN 0.117 nan 8.190 nan 0.000 0.425 148 N N 2.951 121.773 118.700 0.204 0.000 2.419 148 N HA 0.643 5.383 4.740 0.000 0.000 0.277 148 N C -0.545 175.021 175.510 0.093 0.000 1.006 148 N CA -0.172 52.955 53.050 0.127 0.000 0.923 148 N CB 2.519 41.014 38.487 0.013 0.000 1.140 148 N HN 0.617 nan 8.380 nan 0.000 0.488 149 V N 0.026 119.998 119.914 0.096 0.000 2.960 149 V HA 0.601 4.721 4.120 0.000 0.000 0.315 149 V C 0.350 176.482 176.094 0.064 0.000 1.087 149 V CA -1.235 61.114 62.300 0.083 0.000 0.982 149 V CB 1.812 33.700 31.823 0.107 0.000 1.039 149 V HN 0.485 nan 8.190 nan 0.000 0.437 150 R N 2.088 122.620 120.500 0.054 0.000 2.698 150 R HA 0.213 4.553 4.340 0.000 0.000 0.266 150 R C 0.379 176.706 176.300 0.044 0.000 1.026 150 R CA 0.703 56.827 56.100 0.040 0.000 1.102 150 R CB -0.211 30.112 30.300 0.039 0.000 0.978 150 R HN 0.947 nan 8.270 nan 0.000 0.436 151 N N -0.742 117.973 118.700 0.026 0.000 2.850 151 N HA -0.201 4.539 4.740 0.000 0.000 0.249 151 N C -0.572 174.948 175.510 0.017 0.000 1.060 151 N CA 1.467 54.526 53.050 0.015 0.000 0.825 151 N CB -0.978 37.524 38.487 0.024 0.000 1.132 151 N HN 0.772 nan 8.380 nan 0.000 0.564 152 A N -1.409 121.433 122.820 0.035 0.000 2.568 152 A HA 0.748 5.068 4.320 0.000 0.000 0.287 152 A C 1.613 179.237 177.584 0.067 0.000 0.967 152 A CA 0.782 52.863 52.037 0.074 0.000 1.004 152 A CB 0.178 19.253 19.000 0.124 0.000 1.233 152 A HN 0.352 nan 8.150 nan 0.000 0.513 153 A N -0.135 122.683 122.820 -0.004 0.000 1.873 153 A HA -0.086 4.234 4.320 0.000 0.000 0.218 153 A C 1.957 179.460 177.584 -0.135 0.000 1.193 153 A CA 2.407 54.395 52.037 -0.082 0.000 0.629 153 A CB -0.720 18.204 19.000 -0.127 0.000 0.826 153 A HN 0.645 nan 8.150 nan 0.000 0.447 154 V N -1.838 117.964 119.914 -0.187 0.000 2.488 154 V HA -0.202 3.918 4.120 0.000 0.000 0.246 154 V C 2.284 178.340 176.094 -0.063 0.000 1.046 154 V CA 1.675 63.816 62.300 -0.265 0.000 1.053 154 V CB -1.050 30.439 31.823 -0.557 0.000 0.679 154 V HN 0.686 nan 8.190 nan 0.000 0.458 155 Y N 1.099 121.348 120.300 -0.086 0.000 2.097 155 Y HA -0.354 4.196 4.550 0.000 0.000 0.282 155 Y C 2.756 178.647 175.900 -0.016 0.000 1.152 155 Y CA 2.242 60.316 58.100 -0.043 0.000 1.136 155 Y CB -0.049 38.390 38.460 -0.036 0.000 0.975 155 Y HN 0.235 nan 8.280 nan 0.000 0.498 156 Q N -0.116 119.668 119.800 -0.027 0.000 2.124 156 Q HA -0.211 4.130 4.340 0.000 0.000 0.202 156 Q C 2.497 178.518 176.000 0.036 0.000 0.977 156 Q CA 1.512 57.315 55.803 -0.001 0.000 0.850 156 Q CB -0.370 28.432 28.738 0.106 0.000 0.901 156 Q HN 0.646 nan 8.270 nan 0.000 0.429 157 A N 0.641 123.422 122.820 -0.065 0.000 1.883 157 A HA -0.265 4.055 4.320 0.000 0.000 0.217 157 A C 2.320 179.865 177.584 -0.065 0.000 1.186 157 A CA 2.188 54.173 52.037 -0.087 0.000 0.624 157 A CB -1.339 17.563 19.000 -0.163 0.000 0.822 157 A HN 0.584 nan 8.150 nan 0.000 0.444 158 T N -2.349 112.134 114.554 -0.118 0.000 2.746 158 T HA -0.140 4.210 4.350 0.000 0.000 0.267 158 T C 1.818 176.425 174.700 -0.155 0.000 1.039 158 T CA 1.543 63.562 62.100 -0.135 0.000 1.142 158 T CB -0.227 68.561 68.868 -0.133 0.000 0.866 158 T HN 0.353 nan 8.240 nan 0.000 0.444 159 K N 0.307 120.565 120.400 -0.237 0.000 2.116 159 K HA 0.156 4.476 4.320 0.000 0.000 0.203 159 K C 1.989 178.475 176.600 -0.189 0.000 1.052 159 K CA 0.679 56.806 56.287 -0.266 0.000 0.952 159 K CB -0.718 31.521 32.500 -0.436 0.000 0.729 159 K HN 0.429 nan 8.250 nan 0.000 0.446 160 F N 1.367 121.208 119.950 -0.181 0.000 2.161 160 F HA -0.143 4.384 4.527 0.001 0.000 0.300 160 F C 2.477 178.224 175.800 -0.088 0.000 1.089 160 F CA 1.615 59.539 58.000 -0.126 0.000 1.282 160 F CB -0.778 38.153 39.000 -0.115 0.000 1.010 160 F HN 0.162 nan 8.300 nan 0.000 0.485 161 G N -0.439 108.412 108.800 0.084 0.000 2.418 161 G HA2 -0.205 3.756 3.960 0.000 0.000 0.217 161 G HA3 -0.205 3.756 3.960 0.000 0.000 0.217 161 G C 1.828 176.752 174.900 0.040 0.000 1.158 161 G CA 1.104 46.226 45.100 0.036 0.000 0.771 161 G HN 0.242 nan 8.290 nan 0.000 0.545 162 V N 1.547 121.452 119.914 -0.015 0.000 2.287 162 V HA -0.235 3.885 4.120 0.000 0.000 0.248 162 V C 2.719 178.852 176.094 0.066 0.000 1.053 162 V CA 2.169 64.480 62.300 0.017 0.000 1.027 162 V CB -0.577 31.210 31.823 -0.059 0.000 0.646 162 V HN 0.315 nan 8.190 nan 0.000 0.447 163 N N 0.483 119.167 118.700 -0.027 0.000 2.084 163 N HA -0.115 4.625 4.740 0.000 0.000 0.190 163 N C 1.832 177.363 175.510 0.035 0.000 1.030 163 N CA 1.708 54.730 53.050 -0.047 0.000 0.849 163 N CB -0.641 37.745 38.487 -0.167 0.000 1.012 163 N HN 0.487 nan 8.380 nan 0.000 0.423 164 A N 0.286 123.146 122.820 0.066 0.000 1.873 164 A HA -0.108 4.213 4.320 0.000 0.000 0.215 164 A C 2.119 179.763 177.584 0.099 0.000 1.186 164 A CA 1.029 53.114 52.037 0.081 0.000 0.616 164 A CB -1.072 17.980 19.000 0.088 0.000 0.823 164 A HN 0.317 nan 8.150 nan 0.000 0.442 165 F N 1.645 121.591 119.950 -0.007 0.000 2.091 165 F HA -0.223 4.305 4.527 0.000 0.000 0.299 165 F C 2.475 178.280 175.800 0.008 0.000 1.103 165 F CA 2.106 60.102 58.000 -0.007 0.000 1.228 165 F CB -0.364 38.623 39.000 -0.022 0.000 0.984 165 F HN 0.203 nan 8.300 nan 0.000 0.477 166 S N -0.353 115.354 115.700 0.012 0.000 2.371 166 S HA -0.176 4.295 4.470 0.000 0.000 0.224 166 S C 1.784 176.387 174.600 0.005 0.000 1.029 166 S CA 1.124 59.298 58.200 -0.045 0.000 0.978 166 S CB -0.401 62.839 63.200 0.066 0.000 0.833 166 S HN 0.504 nan 8.310 nan 0.000 0.466 167 E N 1.928 122.169 120.200 0.068 0.000 2.051 167 E HA -0.131 4.220 4.350 0.000 0.000 0.192 167 E C 1.901 178.443 176.600 -0.096 0.000 0.991 167 E CA 2.039 58.452 56.400 0.022 0.000 0.799 167 E CB -0.909 28.825 29.700 0.057 0.000 0.748 167 E HN 0.419 nan 8.360 nan 0.000 0.449 168 T N 1.352 115.842 114.554 -0.107 0.000 2.708 168 T HA -0.162 4.189 4.350 0.000 0.000 0.266 168 T C 1.777 176.359 174.700 -0.197 0.000 1.037 168 T CA 1.330 63.348 62.100 -0.136 0.000 1.146 168 T CB -0.530 68.267 68.868 -0.118 0.000 0.865 168 T HN 0.186 nan 8.240 nan 0.000 0.435 169 L N 1.512 122.543 121.223 -0.321 0.000 2.013 169 L HA -0.105 4.235 4.340 0.000 0.000 0.212 169 L C 2.559 179.321 176.870 -0.180 0.000 1.073 169 L CA 1.844 56.491 54.840 -0.323 0.000 0.753 169 L CB -0.556 41.214 42.059 -0.481 0.000 0.890 169 L HN 0.089 nan 8.230 nan 0.000 0.432 170 R N -0.810 119.600 120.500 -0.150 0.000 2.094 170 R HA -0.238 4.103 4.340 0.000 0.000 0.239 170 R C 2.310 178.530 176.300 -0.134 0.000 1.137 170 R CA 2.335 58.352 56.100 -0.139 0.000 0.943 170 R CB -0.369 29.792 30.300 -0.231 0.000 0.850 170 R HN 0.597 nan 8.270 nan 0.000 0.433 171 Q N -0.171 119.547 119.800 -0.137 0.000 2.135 171 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 171 Q C 1.948 177.899 176.000 -0.083 0.000 0.981 171 Q CA 1.944 57.684 55.803 -0.105 0.000 0.856 171 Q CB -0.026 28.656 28.738 -0.093 0.000 0.902 171 Q HN 0.534 nan 8.270 nan 0.000 0.425 172 E N -0.348 119.799 120.200 -0.090 0.000 2.152 172 E HA -0.113 4.237 4.350 0.000 0.000 0.192 172 E C 1.819 178.386 176.600 -0.056 0.000 0.983 172 E CA 1.446 57.803 56.400 -0.071 0.000 0.818 172 E CB 0.356 30.007 29.700 -0.082 0.000 0.758 172 E HN 0.338 nan 8.360 nan 0.000 0.467 173 V N -3.671 116.207 119.914 -0.060 0.000 3.548 173 V HA 0.143 4.263 4.120 0.000 0.000 0.279 173 V C 1.895 177.973 176.094 -0.028 0.000 1.446 173 V CA 0.487 62.764 62.300 -0.038 0.000 1.023 173 V CB 0.506 32.308 31.823 -0.034 0.000 0.820 173 V HN 0.022 nan 8.190 nan 0.000 0.438 174 T N 1.208 115.734 114.554 -0.046 0.000 2.759 174 T HA -0.210 4.140 4.350 0.000 0.000 0.269 174 T C 1.682 176.369 174.700 -0.021 0.000 1.042 174 T CA 2.613 64.686 62.100 -0.046 0.000 1.140 174 T CB -0.313 68.508 68.868 -0.077 0.000 0.864 174 T HN 0.747 nan 8.240 nan 0.000 0.455 175 E N -0.043 120.146 120.200 -0.018 0.000 2.268 175 E HA -0.020 4.330 4.350 0.000 0.000 0.195 175 E C 2.091 178.702 176.600 0.019 0.000 0.995 175 E CA 0.604 57.003 56.400 -0.002 0.000 0.836 175 E CB 0.034 29.729 29.700 -0.010 0.000 0.763 175 E HN 0.364 nan 8.360 nan 0.000 0.491 176 R N -0.590 119.922 120.500 0.019 0.000 2.356 176 R HA 0.103 4.443 4.340 0.000 0.000 0.234 176 R C 0.753 177.093 176.300 0.066 0.000 0.929 176 R CA 0.449 56.567 56.100 0.030 0.000 1.084 176 R CB 0.681 30.989 30.300 0.013 0.000 1.105 176 R HN 0.198 nan 8.270 nan 0.000 0.515 177 G N 0.610 109.471 108.800 0.103 0.000 2.136 177 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 177 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 177 G C 0.032 175.079 174.900 0.245 0.000 0.989 177 G CA -0.085 45.163 45.100 0.247 0.000 0.682 177 G HN 0.147 nan 8.290 nan 0.000 0.522 178 V N 1.760 121.732 119.914 0.096 0.000 2.385 178 V HA 0.406 4.526 4.120 0.000 0.000 0.269 178 V C 1.024 177.126 176.094 0.013 0.000 1.043 178 V CA -0.475 61.863 62.300 0.064 0.000 0.906 178 V CB 0.957 32.801 31.823 0.035 0.000 0.995 178 V HN 0.382 nan 8.190 nan 0.000 0.467 179 R N 3.596 124.097 120.500 0.003 0.000 2.308 179 R HA 0.575 4.916 4.340 0.000 0.000 0.305 179 R C -1.014 175.285 176.300 -0.002 0.000 1.053 179 R CA -0.549 55.526 56.100 -0.040 0.000 0.957 179 R CB 1.572 31.821 30.300 -0.085 0.000 1.022 179 R HN 0.497 nan 8.270 nan 0.000 0.461 180 V N 4.309 124.237 119.914 0.024 0.000 2.357 180 V HA 0.264 4.384 4.120 0.000 0.000 0.284 180 V C -0.158 176.010 176.094 0.123 0.000 1.018 180 V CA -0.711 61.633 62.300 0.073 0.000 0.841 180 V CB 1.682 33.559 31.823 0.090 0.000 0.991 180 V HN 0.457 nan 8.190 nan 0.000 0.437 181 V N 5.840 125.766 119.914 0.019 0.000 2.448 181 V HA 0.517 4.637 4.120 0.000 0.000 0.295 181 V C -0.269 175.758 176.094 -0.111 0.000 1.025 181 V CA -0.580 61.691 62.300 -0.048 0.000 0.859 181 V CB 2.121 33.920 31.823 -0.040 0.000 0.988 181 V HN 0.599 nan 8.190 nan 0.000 0.431 182 V N 5.874 125.653 119.914 -0.225 0.000 2.378 182 V HA 0.493 4.613 4.120 0.000 0.000 0.288 182 V C -0.246 175.764 176.094 -0.140 0.000 1.016 182 V CA -0.526 61.647 62.300 -0.211 0.000 0.840 182 V CB 1.650 33.270 31.823 -0.338 0.000 0.994 182 V HN 0.587 nan 8.190 nan 0.000 0.431 183 I N 4.059 124.582 120.570 -0.078 0.000 2.359 183 I HA 0.476 4.646 4.170 0.000 0.000 0.294 183 I C 0.219 176.314 176.117 -0.038 0.000 0.987 183 I CA -0.321 60.961 61.300 -0.029 0.000 1.225 183 I CB 1.557 39.560 38.000 0.006 0.000 1.366 183 I HN 0.716 nan 8.210 nan 0.000 0.466 184 E N 7.181 127.381 120.200 -0.000 0.000 2.795 184 E HA 0.327 4.677 4.350 0.000 0.000 0.226 184 E C -2.514 174.180 176.600 0.157 0.000 1.088 184 E CA -1.593 54.802 56.400 -0.009 0.000 0.812 184 E CB 1.429 31.013 29.700 -0.193 0.000 1.328 184 E HN 0.348 nan 8.360 nan 0.000 0.410 185 P HA 0.133 nan 4.420 nan 0.000 0.278 185 P C 0.325 177.735 177.300 0.184 0.000 1.238 185 P CA -0.230 62.957 63.100 0.145 0.000 0.794 185 P CB 1.213 32.973 31.700 0.101 0.000 0.955 186 G N 1.039 109.946 108.800 0.179 0.000 2.494 186 G HA2 0.226 4.186 3.960 0.000 0.000 0.270 186 G HA3 0.226 4.186 3.960 0.000 0.000 0.270 186 G C -0.599 174.382 174.900 0.135 0.000 1.423 186 G CA -0.440 44.761 45.100 0.167 0.000 1.055 186 G HN 0.418 nan 8.290 nan 0.000 0.536 187 T N 1.049 115.679 114.554 0.127 0.000 2.778 187 T HA 0.320 4.670 4.350 0.000 0.000 0.282 187 T C 0.022 174.772 174.700 0.084 0.000 0.983 187 T CA 0.639 62.812 62.100 0.122 0.000 1.193 187 T CB -0.085 68.829 68.868 0.078 0.000 0.938 187 T HN 0.407 nan 8.240 nan 0.000 0.523 188 T N 2.894 117.505 114.554 0.095 0.000 2.861 188 T HA 0.222 4.572 4.350 0.000 0.000 0.287 188 T C -0.208 174.533 174.700 0.067 0.000 1.003 188 T CA -0.835 61.308 62.100 0.070 0.000 0.977 188 T CB 1.564 70.476 68.868 0.073 0.000 0.996 188 T HN 0.461 nan 8.240 nan 0.000 0.448 189 D N 3.477 123.904 120.400 0.045 0.000 2.416 189 D HA 0.255 4.895 4.640 0.000 0.000 0.240 189 D C 0.419 176.745 176.300 0.043 0.000 1.250 189 D CA 0.189 54.212 54.000 0.038 0.000 0.967 189 D CB 0.046 40.858 40.800 0.020 0.000 1.059 189 D HN 0.673 nan 8.370 nan 0.000 0.512 190 T N -0.646 113.942 114.554 0.057 0.000 2.742 190 T HA 0.362 4.712 4.350 0.000 0.000 0.282 190 T C 1.029 175.767 174.700 0.062 0.000 1.025 190 T CA -0.714 61.421 62.100 0.059 0.000 1.020 190 T CB 0.952 69.861 68.868 0.068 0.000 1.317 190 T HN 0.115 nan 8.240 nan 0.000 0.538 191 E N -0.246 119.997 120.200 0.071 0.000 2.427 191 E HA 0.039 4.389 4.350 0.000 0.000 0.196 191 E C 1.769 178.443 176.600 0.123 0.000 1.028 191 E CA 0.105 56.550 56.400 0.074 0.000 0.864 191 E CB -0.212 29.546 29.700 0.095 0.000 0.813 191 E HN 0.455 nan 8.360 nan 0.000 0.514 192 L N 2.267 123.571 121.223 0.135 0.000 2.010 192 L HA -0.296 4.045 4.340 0.000 0.000 0.219 192 L C 2.436 179.386 176.870 0.134 0.000 1.077 192 L CA 2.064 56.992 54.840 0.146 0.000 0.773 192 L CB -0.281 41.821 42.059 0.072 0.000 0.892 192 L HN 0.094 nan 8.230 nan 0.000 0.436 193 R N -1.167 119.390 120.500 0.095 0.000 2.189 193 R HA -0.002 4.338 4.340 0.000 0.000 0.218 193 R C 2.012 178.335 176.300 0.039 0.000 1.074 193 R CA 1.048 57.196 56.100 0.080 0.000 0.991 193 R CB -1.263 29.185 30.300 0.247 0.000 0.883 193 R HN 0.434 nan 8.270 nan 0.000 0.457 194 G N 0.534 109.319 108.800 -0.025 0.000 2.498 194 G HA2 -0.232 3.729 3.960 0.000 0.000 0.219 194 G HA3 -0.232 3.729 3.960 0.000 0.000 0.219 194 G C 0.573 175.333 174.900 -0.232 0.000 1.119 194 G CA 0.743 45.752 45.100 -0.152 0.000 0.766 194 G HN 0.500 nan 8.290 nan 0.000 0.552 195 H N -0.596 118.470 119.070 -0.006 0.000 2.562 195 H HA 0.290 4.846 4.556 0.000 0.000 0.267 195 H C 0.945 176.265 175.328 -0.015 0.000 0.959 195 H CA -0.550 55.492 56.048 -0.011 0.000 1.204 195 H CB 0.293 30.046 29.762 -0.014 0.000 1.430 195 H HN 0.229 nan 8.280 nan 0.000 0.545 196 I N 2.395 123.002 120.570 0.061 0.000 2.919 196 I HA -0.179 3.991 4.170 0.000 0.000 0.299 196 I C 1.579 177.725 176.117 0.048 0.000 1.221 196 I CA 0.652 61.972 61.300 0.033 0.000 1.424 196 I CB 0.753 38.757 38.000 0.005 0.000 1.358 196 I HN 0.415 nan 8.210 nan 0.000 0.551 197 T N 1.887 116.479 114.554 0.064 0.000 3.035 197 T HA -0.098 4.252 4.350 0.000 0.000 0.259 197 T C 0.938 175.683 174.700 0.074 0.000 1.078 197 T CA 0.358 62.493 62.100 0.058 0.000 1.132 197 T CB -0.129 68.771 68.868 0.053 0.000 0.900 197 T HN 0.571 nan 8.240 nan 0.000 0.480 198 H N 2.154 121.228 119.070 0.007 0.000 3.015 198 H HA 0.203 4.760 4.556 0.000 0.000 0.268 198 H C 0.661 175.997 175.328 0.013 0.000 1.113 198 H CA 0.118 56.172 56.048 0.010 0.000 1.479 198 H CB 0.924 30.697 29.762 0.018 0.000 1.493 198 H HN 0.253 nan 8.280 nan 0.000 0.486 199 T N 3.510 117.928 114.554 -0.226 0.000 2.708 199 T HA -0.176 4.174 4.350 0.000 0.000 0.266 199 T C 2.241 176.874 174.700 -0.112 0.000 1.037 199 T CA 1.286 63.305 62.100 -0.135 0.000 1.146 199 T CB -0.105 68.687 68.868 -0.126 0.000 0.865 199 T HN 0.682 nan 8.240 nan 0.000 0.435 200 A N 1.583 124.270 122.820 -0.220 0.000 1.902 200 A HA -0.135 4.186 4.320 0.000 0.000 0.217 200 A C 2.569 180.201 177.584 0.080 0.000 1.181 200 A CA 2.090 54.088 52.037 -0.065 0.000 0.623 200 A CB -1.244 17.717 19.000 -0.065 0.000 0.818 200 A HN 0.507 nan 8.150 nan 0.000 0.443 201 T N -0.577 114.108 114.554 0.218 0.000 2.857 201 T HA -0.083 4.267 4.350 0.000 0.000 0.266 201 T C 1.939 176.737 174.700 0.163 0.000 1.048 201 T CA 1.395 63.632 62.100 0.228 0.000 1.139 201 T CB -0.151 68.880 68.868 0.271 0.000 0.874 201 T HN 0.587 nan 8.240 nan 0.000 0.455 202 K N 1.194 121.669 120.400 0.125 0.000 2.044 202 K HA -0.255 4.066 4.320 0.000 0.000 0.210 202 K C 2.377 179.051 176.600 0.125 0.000 1.049 202 K CA 2.071 58.427 56.287 0.115 0.000 0.927 202 K CB -0.042 32.494 32.500 0.061 0.000 0.713 202 K HN 0.477 nan 8.250 nan 0.000 0.443 203 E N 0.349 120.595 120.200 0.076 0.000 2.107 203 E HA -0.169 4.181 4.350 0.000 0.000 0.191 203 E C 1.982 178.621 176.600 0.065 0.000 0.982 203 E CA 1.352 57.784 56.400 0.054 0.000 0.809 203 E CB -0.354 29.360 29.700 0.023 0.000 0.756 203 E HN 0.301 nan 8.360 nan 0.000 0.459 204 M N -0.517 119.137 119.600 0.091 0.000 2.117 204 M HA -0.127 4.353 4.480 0.000 0.000 0.262 204 M C 2.120 178.490 176.300 0.116 0.000 1.065 204 M CA 1.818 57.175 55.300 0.094 0.000 1.114 204 M CB -0.371 32.297 32.600 0.112 0.000 1.361 204 M HN 0.229 nan 8.290 nan 0.000 0.408 205 Y N 1.013 121.329 120.300 0.027 0.000 2.163 205 Y HA -0.266 4.284 4.550 0.000 0.000 0.288 205 Y C 2.238 178.146 175.900 0.014 0.000 1.136 205 Y CA 2.064 60.176 58.100 0.021 0.000 1.147 205 Y CB -0.338 38.132 38.460 0.017 0.000 0.987 205 Y HN 0.183 nan 8.280 nan 0.000 0.509 206 E N 0.007 120.185 120.200 -0.037 0.000 2.085 206 E HA -0.225 4.126 4.350 0.000 0.000 0.194 206 E C 2.109 178.632 176.600 -0.128 0.000 0.994 206 E CA 1.855 58.187 56.400 -0.114 0.000 0.801 206 E CB -0.204 29.489 29.700 -0.011 0.000 0.743 206 E HN 0.474 nan 8.360 nan 0.000 0.453 207 Q N -0.198 119.562 119.800 -0.068 0.000 2.119 207 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 207 Q C 2.316 178.270 176.000 -0.078 0.000 0.972 207 Q CA 1.212 56.982 55.803 -0.055 0.000 0.847 207 Q CB -0.398 28.328 28.738 -0.020 0.000 0.903 207 Q HN 0.281 nan 8.270 nan 0.000 0.433 208 R N 0.954 121.397 120.500 -0.095 0.000 2.091 208 R HA -0.117 4.224 4.340 0.000 0.000 0.238 208 R C 2.158 178.372 176.300 -0.144 0.000 1.136 208 R CA 1.508 57.551 56.100 -0.094 0.000 0.959 208 R CB -0.166 30.095 30.300 -0.064 0.000 0.856 208 R HN 0.402 nan 8.270 nan 0.000 0.437 209 I N -1.455 118.960 120.570 -0.258 0.000 3.883 209 I HA 0.136 4.306 4.170 0.000 0.000 0.326 209 I C 1.447 177.472 176.117 -0.153 0.000 1.283 209 I CA 0.309 61.465 61.300 -0.240 0.000 1.161 209 I CB 0.478 38.233 38.000 -0.408 0.000 1.012 209 I HN -0.011 nan 8.210 nan 0.000 0.421 210 S N 0.259 115.886 115.700 -0.123 0.000 2.453 210 S HA -0.011 4.459 4.470 0.000 0.000 0.231 210 S C 1.656 176.222 174.600 -0.056 0.000 1.005 210 S CA 0.493 58.645 58.200 -0.080 0.000 0.949 210 S CB -0.255 62.907 63.200 -0.064 0.000 0.774 210 S HN 0.533 nan 8.310 nan 0.000 0.510 211 Q N 1.021 120.789 119.800 -0.053 0.000 2.220 211 Q HA 0.441 4.782 4.340 0.000 0.000 0.205 211 Q C 0.183 176.163 176.000 -0.033 0.000 0.865 211 Q CA -0.028 55.753 55.803 -0.037 0.000 0.960 211 Q CB 0.396 29.116 28.738 -0.030 0.000 1.097 211 Q HN 0.859 nan 8.270 nan 0.000 0.493 212 I N -2.943 117.604 120.570 -0.039 0.000 2.740 212 I HA 0.511 4.682 4.170 0.000 0.000 0.303 212 I C -0.411 175.689 176.117 -0.028 0.000 1.044 212 I CA -1.416 59.865 61.300 -0.031 0.000 1.064 212 I CB 1.747 39.728 38.000 -0.032 0.000 1.249 212 I HN -0.270 nan 8.210 nan 0.000 0.433 213 R N 4.023 124.510 120.500 -0.022 0.000 2.343 213 R HA 0.246 4.587 4.340 0.000 0.000 0.326 213 R C -0.515 175.776 176.300 -0.015 0.000 1.055 213 R CA -0.305 55.785 56.100 -0.017 0.000 0.961 213 R CB 0.344 30.635 30.300 -0.015 0.000 0.978 213 R HN 0.551 nan 8.270 nan 0.000 0.443 214 K N 2.739 123.131 120.400 -0.012 0.000 2.202 214 K HA 0.177 4.497 4.320 0.000 0.000 0.264 214 K C 0.233 176.836 176.600 0.005 0.000 1.010 214 K CA -0.486 55.799 56.287 -0.003 0.000 0.940 214 K CB 0.709 33.208 32.500 -0.001 0.000 0.983 214 K HN 0.293 nan 8.250 nan 0.000 0.475 215 L N 2.553 123.785 121.223 0.015 0.000 2.483 215 L HA -0.032 4.308 4.340 0.000 0.000 0.276 215 L C 0.646 177.530 176.870 0.023 0.000 1.213 215 L CA -0.050 54.801 54.840 0.019 0.000 0.843 215 L CB 0.091 42.168 42.059 0.029 0.000 1.107 215 L HN 0.426 nan 8.230 nan 0.000 0.487 216 Q N 0.979 120.791 119.800 0.020 0.000 2.226 216 Q HA 0.314 4.654 4.340 0.000 0.000 0.256 216 Q C 0.776 176.792 176.000 0.028 0.000 0.962 216 Q CA -0.178 55.638 55.803 0.021 0.000 0.887 216 Q CB 1.697 30.444 28.738 0.015 0.000 1.282 216 Q HN 0.753 nan 8.270 nan 0.000 0.449 217 A N 1.840 124.678 122.820 0.030 0.000 1.948 217 A HA -0.295 4.026 4.320 0.000 0.000 0.220 217 A C 1.830 179.432 177.584 0.030 0.000 1.177 217 A CA 2.273 54.330 52.037 0.033 0.000 0.636 217 A CB -0.489 18.531 19.000 0.032 0.000 0.815 217 A HN 0.822 nan 8.150 nan 0.000 0.449 218 Q N -0.801 119.015 119.800 0.025 0.000 2.170 218 Q HA -0.212 4.128 4.340 0.000 0.000 0.203 218 Q C 0.969 176.984 176.000 0.025 0.000 0.976 218 Q CA 1.519 57.336 55.803 0.024 0.000 0.858 218 Q CB -0.527 28.223 28.738 0.019 0.000 0.907 218 Q HN 0.548 nan 8.270 nan 0.000 0.433 219 D N 1.424 121.838 120.400 0.023 0.000 2.117 219 D HA -0.124 4.516 4.640 0.000 0.000 0.197 219 D C 2.006 178.325 176.300 0.031 0.000 0.987 219 D CA 1.047 55.060 54.000 0.022 0.000 0.829 219 D CB -0.015 40.795 40.800 0.017 0.000 0.961 219 D HN 0.313 nan 8.370 nan 0.000 0.460 220 I N 1.264 121.856 120.570 0.037 0.000 2.353 220 I HA -0.103 4.067 4.170 0.000 0.000 0.248 220 I C 2.540 178.684 176.117 0.045 0.000 1.119 220 I CA 0.384 61.711 61.300 0.045 0.000 1.417 220 I CB -1.536 36.492 38.000 0.047 0.000 1.078 220 I HN -0.138 nan 8.210 nan 0.000 0.421 221 A N 0.706 123.550 122.820 0.040 0.000 1.940 221 A HA -0.252 4.069 4.320 0.000 0.000 0.219 221 A C 2.303 179.915 177.584 0.047 0.000 1.176 221 A CA 2.013 54.073 52.037 0.039 0.000 0.631 221 A CB -0.597 18.423 19.000 0.032 0.000 0.814 221 A HN 0.389 nan 8.150 nan 0.000 0.446 222 E N 0.249 120.478 120.200 0.048 0.000 2.110 222 E HA -0.054 4.296 4.350 0.000 0.000 0.193 222 E C 2.021 178.678 176.600 0.096 0.000 0.988 222 E CA 1.511 57.947 56.400 0.059 0.000 0.804 222 E CB -0.488 29.236 29.700 0.040 0.000 0.745 222 E HN 0.476 nan 8.360 nan 0.000 0.458 223 A N 0.026 122.900 122.820 0.090 0.000 1.877 223 A HA -0.160 4.160 4.320 0.000 0.000 0.216 223 A C 2.507 180.172 177.584 0.136 0.000 1.186 223 A CA 1.773 53.890 52.037 0.133 0.000 0.620 223 A CB -0.889 18.168 19.000 0.095 0.000 0.822 223 A HN 0.191 nan 8.150 nan 0.000 0.443 224 V N 0.179 120.139 119.914 0.077 0.000 2.287 224 V HA -0.282 3.838 4.120 0.000 0.000 0.248 224 V C 2.676 178.790 176.094 0.034 0.000 1.053 224 V CA 2.334 64.659 62.300 0.043 0.000 1.027 224 V CB -0.852 30.990 31.823 0.031 0.000 0.646 224 V HN 0.631 nan 8.190 nan 0.000 0.447 225 R N -0.913 119.619 120.500 0.055 0.000 2.083 225 R HA -0.239 4.101 4.340 0.000 0.000 0.237 225 R C 2.437 178.770 176.300 0.055 0.000 1.137 225 R CA 2.360 58.489 56.100 0.048 0.000 0.951 225 R CB -0.559 29.776 30.300 0.058 0.000 0.851 225 R HN 0.634 nan 8.270 nan 0.000 0.434 226 Y N 0.717 121.019 120.300 0.002 0.000 2.128 226 Y HA -0.245 4.306 4.550 0.000 0.000 0.284 226 Y C 2.057 177.953 175.900 -0.006 0.000 1.154 226 Y CA 1.692 59.791 58.100 -0.001 0.000 1.149 226 Y CB -0.674 37.786 38.460 -0.000 0.000 0.976 226 Y HN 0.162 nan 8.280 nan 0.000 0.505 227 A N 0.189 122.803 122.820 -0.343 0.000 1.902 227 A HA -0.148 4.172 4.320 0.000 0.000 0.217 227 A C 2.325 179.746 177.584 -0.271 0.000 1.181 227 A CA 2.692 54.490 52.037 -0.399 0.000 0.623 227 A CB -1.594 17.316 19.000 -0.151 0.000 0.818 227 A HN 0.701 nan 8.150 nan 0.000 0.443 228 V N -2.160 117.666 119.914 -0.147 0.000 2.871 228 V HA -0.055 4.065 4.120 0.000 0.000 0.256 228 V C 2.069 178.111 176.094 -0.087 0.000 1.082 228 V CA 2.137 64.383 62.300 -0.090 0.000 1.105 228 V CB -1.397 30.403 31.823 -0.038 0.000 0.713 228 V HN 0.659 nan 8.190 nan 0.000 0.473 229 T N -1.589 112.904 114.554 -0.102 0.000 3.107 229 T HA 0.486 4.836 4.350 0.000 0.000 0.249 229 T C 0.925 175.562 174.700 -0.105 0.000 1.096 229 T CA 0.446 62.504 62.100 -0.069 0.000 1.012 229 T CB -0.312 68.542 68.868 -0.022 0.000 0.977 229 T HN 0.943 nan 8.240 nan 0.000 0.527 230 A N 2.931 125.627 122.820 -0.207 0.000 2.483 230 A HA 0.515 4.835 4.320 0.000 0.000 0.238 230 A C -2.097 175.376 177.584 -0.184 0.000 1.070 230 A CA -1.209 50.689 52.037 -0.232 0.000 0.770 230 A CB -0.394 18.386 19.000 -0.365 0.000 1.008 230 A HN 0.306 nan 8.150 nan 0.000 0.497 231 P HA -0.023 nan 4.420 nan 0.000 0.267 231 P C 0.944 178.081 177.300 -0.272 0.000 1.200 231 P CA 0.073 63.043 63.100 -0.216 0.000 0.772 231 P CB 0.251 31.750 31.700 -0.336 0.000 0.855 232 H N 3.107 122.085 119.070 -0.153 0.000 2.422 232 H HA -0.201 4.355 4.556 0.001 0.000 0.298 232 H C 1.553 176.829 175.328 -0.086 0.000 1.098 232 H CA 1.775 57.768 56.048 -0.092 0.000 1.315 232 H CB -0.008 29.743 29.762 -0.018 0.000 1.382 232 H HN 0.593 nan 8.280 nan 0.000 0.523 233 H N -0.916 118.130 119.070 -0.041 0.000 2.545 233 H HA 0.208 4.764 4.556 0.000 0.000 0.282 233 H C 0.141 175.406 175.328 -0.105 0.000 1.020 233 H CA 0.614 56.620 56.048 -0.069 0.000 1.243 233 H CB -0.120 29.645 29.762 0.004 0.000 1.377 233 H HN 0.276 nan 8.280 nan 0.000 0.581 234 A N 1.478 124.046 122.820 -0.419 0.000 2.287 234 A HA 0.436 4.756 4.320 0.000 0.000 0.317 234 A C -0.399 177.053 177.584 -0.221 0.000 1.220 234 A CA -0.601 51.281 52.037 -0.259 0.000 0.835 234 A CB 0.957 19.776 19.000 -0.302 0.000 1.180 234 A HN 0.279 nan 8.150 nan 0.000 0.500 235 T N 2.634 117.104 114.554 -0.138 0.000 2.770 235 T HA 0.335 4.685 4.350 0.000 0.000 0.297 235 T C -0.028 174.648 174.700 -0.041 0.000 0.997 235 T CA -0.187 61.852 62.100 -0.103 0.000 0.949 235 T CB 0.725 69.547 68.868 -0.077 0.000 0.941 235 T HN 0.386 nan 8.240 nan 0.000 0.457 236 V N 4.806 124.679 119.914 -0.068 0.000 2.302 236 V HA 0.043 4.163 4.120 0.000 0.000 0.244 236 V C 1.502 177.612 176.094 0.027 0.000 1.160 236 V CA -0.026 62.262 62.300 -0.020 0.000 1.127 236 V CB -0.787 30.981 31.823 -0.092 0.000 1.253 236 V HN 0.885 nan 8.190 nan 0.000 0.496 237 H N 3.005 122.057 119.070 -0.031 0.000 2.423 237 H HA 0.100 4.656 4.556 0.000 0.000 0.297 237 H C 0.754 176.069 175.328 -0.020 0.000 1.075 237 H CA 1.489 57.517 56.048 -0.033 0.000 1.342 237 H CB 0.501 30.241 29.762 -0.037 0.000 1.395 237 H HN 0.672 nan 8.280 nan 0.000 0.530 238 E N -0.163 119.987 120.200 -0.082 0.000 2.290 238 E HA 0.361 4.711 4.350 0.000 0.000 0.274 238 E C -1.222 175.388 176.600 0.016 0.000 0.889 238 E CA -0.489 55.845 56.400 -0.110 0.000 0.760 238 E CB 2.384 32.025 29.700 -0.098 0.000 1.206 238 E HN 0.166 nan 8.360 nan 0.000 0.419 239 I N 3.362 123.951 120.570 0.032 0.000 2.410 239 I HA 0.310 4.480 4.170 0.000 0.000 0.286 239 I C -1.067 175.145 176.117 0.159 0.000 1.009 239 I CA -0.831 60.531 61.300 0.104 0.000 1.111 239 I CB 1.063 39.133 38.000 0.116 0.000 1.262 239 I HN 0.396 nan 8.210 nan 0.000 0.443 240 F N 8.672 128.611 119.950 -0.018 0.000 2.347 240 F HA 0.549 5.077 4.527 0.000 0.000 0.366 240 F C -0.723 175.069 175.800 -0.013 0.000 1.107 240 F CA -1.646 56.339 58.000 -0.025 0.000 1.058 240 F CB 0.943 39.925 39.000 -0.031 0.000 1.236 240 F HN 0.288 nan 8.300 nan 0.000 0.456 241 I N 7.453 128.133 120.570 0.183 0.000 2.389 241 I HA 0.510 4.680 4.170 0.000 0.000 0.288 241 I C -1.033 175.056 176.117 -0.046 0.000 0.999 241 I CA -0.496 60.802 61.300 -0.004 0.000 1.129 241 I CB 0.804 38.823 38.000 0.031 0.000 1.288 241 I HN 0.604 nan 8.210 nan 0.000 0.444 242 R N 6.625 127.026 120.500 -0.165 0.000 2.778 242 R HA 0.574 4.915 4.340 0.000 0.000 0.277 242 R C -2.618 173.636 176.300 -0.077 0.000 0.977 242 R CA -1.802 54.213 56.100 -0.141 0.000 0.950 242 R CB 1.402 31.539 30.300 -0.271 0.000 1.165 242 R HN 0.397 nan 8.270 nan 0.000 0.474 243 P HA 0.063 nan 4.420 nan 0.000 0.271 243 P C 0.120 177.393 177.300 -0.045 0.000 1.220 243 P CA 0.008 63.090 63.100 -0.030 0.000 0.768 243 P CB 0.800 32.493 31.700 -0.011 0.000 0.848 244 T N 0.411 114.939 114.554 -0.044 0.000 2.803 244 T HA -0.147 4.204 4.350 0.000 0.000 0.269 244 T C 0.921 175.600 174.700 -0.035 0.000 1.052 244 T CA 1.550 63.623 62.100 -0.045 0.000 1.136 244 T CB -0.496 68.349 68.868 -0.038 0.000 0.864 244 T HN 0.455 nan 8.240 nan 0.000 0.467 245 D N 0.735 121.118 120.400 -0.028 0.000 2.347 245 D HA 0.024 4.665 4.640 0.000 0.000 0.215 245 D C 0.967 177.254 176.300 -0.020 0.000 0.976 245 D CA 0.508 54.495 54.000 -0.023 0.000 0.884 245 D CB -0.005 40.783 40.800 -0.021 0.000 0.915 245 D HN 0.445 nan 8.370 nan 0.000 0.526 246 Q N 1.085 120.872 119.800 -0.021 0.000 2.372 246 Q HA 0.300 4.641 4.340 0.000 0.000 0.259 246 Q C -0.331 175.662 176.000 -0.011 0.000 0.993 246 Q CA -0.446 55.350 55.803 -0.012 0.000 0.854 246 Q CB 1.538 30.274 28.738 -0.003 0.000 1.231 246 Q HN -0.173 nan 8.270 nan 0.000 0.462 247 V N 0.000 119.912 119.914 -0.003 0.000 2.409 247 V HA 0.000 4.120 4.120 0.000 0.000 0.244 247 V CA 0.000 62.301 62.300 0.002 0.000 1.235 247 V CB 0.000 31.827 31.823 0.007 0.000 1.184 247 V HN 0.000 nan 8.190 nan 0.000 0.556