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_A 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 63.207 63.200 0.011 0.000 0.593 4 A N 2.183 125.011 122.820 0.014 0.000 2.167 4 A HA 0.406 4.726 4.320 0.001 0.000 0.214 4 A C 1.224 178.813 177.584 0.009 0.000 1.151 4 A CA 0.614 52.658 52.037 0.012 0.000 0.735 4 A CB -0.307 18.701 19.000 0.013 0.000 0.802 4 A HN 0.863 nan 8.150 nan 0.000 0.467 5 L N -0.604 120.624 121.223 0.009 0.000 3.122 5 L HA 0.179 4.519 4.340 0.001 0.000 0.274 5 L C 0.315 177.188 176.870 0.006 0.000 1.222 5 L CA -0.483 54.361 54.840 0.007 0.000 1.028 5 L CB 0.187 42.251 42.059 0.008 0.000 1.386 5 L HN 0.255 nan 8.230 nan 0.000 0.578 6 Q N 1.216 121.020 119.800 0.006 0.000 2.269 6 Q HA 0.164 4.504 4.340 0.001 0.000 0.300 6 Q C 1.319 177.320 176.000 0.002 0.000 1.070 6 Q CA 1.547 57.353 55.803 0.005 0.000 0.957 6 Q CB 0.473 29.214 28.738 0.005 0.000 1.131 6 Q HN 0.440 nan 8.270 nan 0.000 0.377 7 G N 2.849 111.650 108.800 0.001 0.000 2.184 7 G HA2 -0.239 3.722 3.960 0.001 0.000 0.264 7 G HA3 -0.239 3.722 3.960 0.001 0.000 0.264 7 G C -0.216 174.683 174.900 -0.003 0.000 0.975 7 G CA 0.331 45.430 45.100 -0.002 0.000 0.642 7 G HN 0.498 nan 8.290 nan 0.000 0.536 8 K N 0.118 120.518 120.400 -0.000 0.000 2.098 8 K HA 0.674 4.994 4.320 0.001 0.000 0.261 8 K C 0.130 176.730 176.600 0.001 0.000 0.987 8 K CA -0.628 55.660 56.287 0.001 0.000 0.916 8 K CB 2.167 34.669 32.500 0.003 0.000 1.039 8 K HN 0.141 nan 8.250 nan 0.000 0.455 9 V N 1.369 121.283 119.914 -0.000 0.000 2.417 9 V HA 0.514 4.635 4.120 0.001 0.000 0.291 9 V C -0.301 175.796 176.094 0.005 0.000 1.024 9 V CA -1.020 61.279 62.300 -0.001 0.000 0.861 9 V CB 1.451 33.264 31.823 -0.016 0.000 0.985 9 V HN 0.831 nan 8.190 nan 0.000 0.436 10 A N 5.137 127.964 122.820 0.012 0.000 2.331 10 A HA 0.849 5.170 4.320 0.001 0.000 0.320 10 A C -1.121 176.476 177.584 0.022 0.000 1.138 10 A CA -0.541 51.507 52.037 0.017 0.000 0.790 10 A CB 1.289 20.301 19.000 0.019 0.000 1.206 10 A HN 0.789 nan 8.150 nan 0.000 0.470 11 L N 3.532 124.769 121.223 0.024 0.000 2.287 11 L HA 0.729 5.069 4.340 0.001 0.000 0.287 11 L C -1.243 175.644 176.870 0.029 0.000 1.022 11 L CA -0.413 54.444 54.840 0.029 0.000 0.814 11 L CB 0.660 42.735 42.059 0.027 0.000 1.217 11 L HN 0.518 nan 8.230 nan 0.000 0.420 12 I N 4.398 124.984 120.570 0.027 0.000 2.382 12 I HA 0.411 4.581 4.170 0.001 0.000 0.286 12 I C 0.432 176.562 176.117 0.022 0.000 1.002 12 I CA -0.225 61.090 61.300 0.025 0.000 1.135 12 I CB 1.850 39.864 38.000 0.023 0.000 1.288 12 I HN 0.728 nan 8.210 nan 0.000 0.448 13 T N 1.762 116.330 114.554 0.024 0.000 2.913 13 T HA 0.571 4.922 4.350 0.001 0.000 0.287 13 T C 0.939 175.651 174.700 0.020 0.000 1.008 13 T CA -0.099 62.013 62.100 0.021 0.000 1.067 13 T CB 1.407 70.290 68.868 0.024 0.000 0.996 13 T HN 1.196 nan 8.240 nan 0.000 0.513 14 G N 0.705 109.515 108.800 0.016 0.000 2.295 14 G HA2 -0.016 3.945 3.960 0.001 0.000 0.287 14 G HA3 -0.016 3.945 3.960 0.001 0.000 0.287 14 G C 0.669 175.582 174.900 0.022 0.000 1.055 14 G CA -0.002 45.109 45.100 0.018 0.000 0.922 14 G HN 1.510 nan 8.290 nan 0.000 0.503 15 A N -0.253 122.578 122.820 0.017 0.000 2.275 15 A HA 0.496 4.817 4.320 0.001 0.000 0.212 15 A C 2.330 179.925 177.584 0.018 0.000 1.201 15 A CA 1.594 53.642 52.037 0.018 0.000 0.843 15 A CB -0.203 18.805 19.000 0.013 0.000 0.873 15 A HN 1.595 nan 8.150 nan 0.000 0.492 16 S N -0.240 115.472 115.700 0.019 0.000 2.489 16 S HA 0.151 4.622 4.470 0.001 0.000 0.228 16 S C 0.807 175.423 174.600 0.028 0.000 0.995 16 S CA 0.618 58.831 58.200 0.020 0.000 0.934 16 S CB -0.482 62.730 63.200 0.020 0.000 0.771 16 S HN 1.089 nan 8.310 nan 0.000 0.522 17 S N -1.506 114.215 115.700 0.034 0.000 2.661 17 S HA 0.712 5.182 4.470 0.001 0.000 0.268 17 S C 0.516 175.141 174.600 0.042 0.000 1.162 17 S CA -0.393 57.830 58.200 0.039 0.000 0.817 17 S CB 0.654 63.884 63.200 0.050 0.000 1.141 17 S HN 1.500 nan 8.310 nan 0.000 0.477 18 G N 1.209 110.034 108.800 0.042 0.000 2.596 18 G HA2 -0.291 3.669 3.960 0.001 0.000 0.295 18 G HA3 -0.291 3.669 3.960 0.001 0.000 0.295 18 G C 0.703 175.628 174.900 0.041 0.000 1.240 18 G CA 0.533 45.660 45.100 0.045 0.000 0.985 18 G HN 1.273 nan 8.290 nan 0.000 0.555 19 I N 1.760 122.357 120.570 0.046 0.000 2.226 19 I HA -0.035 4.136 4.170 0.001 0.000 0.245 19 I C 3.089 179.228 176.117 0.037 0.000 1.100 19 I CA 1.910 63.235 61.300 0.042 0.000 1.374 19 I CB -0.676 37.353 38.000 0.048 0.000 1.057 19 I HN 0.628 nan 8.210 nan 0.000 0.413 20 G N 0.017 108.838 108.800 0.036 0.000 2.418 20 G HA2 -0.283 3.678 3.960 0.001 0.000 0.217 20 G HA3 -0.283 3.678 3.960 0.001 0.000 0.217 20 G C 1.544 176.461 174.900 0.027 0.000 1.158 20 G CA 0.814 45.933 45.100 0.031 0.000 0.771 20 G HN 0.455 nan 8.290 nan 0.000 0.545 21 E N 0.474 120.691 120.200 0.028 0.000 2.051 21 E HA -0.073 4.277 4.350 0.001 0.000 0.192 21 E C 2.785 179.399 176.600 0.024 0.000 0.991 21 E CA 1.050 57.465 56.400 0.024 0.000 0.799 21 E CB -0.254 29.461 29.700 0.024 0.000 0.748 21 E HN 0.327 nan 8.360 nan 0.000 0.449 22 A N 0.192 123.028 122.820 0.026 0.000 1.933 22 A HA -0.149 4.171 4.320 0.001 0.000 0.218 22 A C 2.358 179.957 177.584 0.026 0.000 1.175 22 A CA 1.960 54.012 52.037 0.025 0.000 0.628 22 A CB -0.826 18.190 19.000 0.027 0.000 0.814 22 A HN 0.340 nan 8.150 nan 0.000 0.444 23 T N 0.205 114.776 114.554 0.028 0.000 2.777 23 T HA 0.028 4.379 4.350 0.001 0.000 0.266 23 T C 2.248 176.963 174.700 0.025 0.000 1.040 23 T CA 1.431 63.547 62.100 0.028 0.000 1.141 23 T CB -0.421 68.464 68.868 0.029 0.000 0.868 23 T HN 0.585 nan 8.240 nan 0.000 0.444 24 A N 1.942 124.776 122.820 0.023 0.000 1.902 24 A HA -0.141 4.180 4.320 0.001 0.000 0.217 24 A C 2.383 179.979 177.584 0.021 0.000 1.181 24 A CA 1.416 53.466 52.037 0.022 0.000 0.623 24 A CB -0.490 18.522 19.000 0.020 0.000 0.818 24 A HN 0.407 nan 8.150 nan 0.000 0.443 25 R N -0.622 119.890 120.500 0.020 0.000 2.081 25 R HA -0.088 4.253 4.340 0.001 0.000 0.235 25 R C 2.504 178.816 176.300 0.020 0.000 1.131 25 R CA 1.263 57.374 56.100 0.019 0.000 0.960 25 R CB -0.481 29.830 30.300 0.018 0.000 0.856 25 R HN 0.517 nan 8.270 nan 0.000 0.436 26 A N 1.226 124.059 122.820 0.022 0.000 1.898 26 A HA -0.096 4.225 4.320 0.001 0.000 0.216 26 A C 2.191 179.789 177.584 0.023 0.000 1.181 26 A CA 1.081 53.132 52.037 0.024 0.000 0.620 26 A CB -0.458 18.558 19.000 0.028 0.000 0.819 26 A HN 0.156 nan 8.150 nan 0.000 0.442 27 L N -0.911 120.325 121.223 0.022 0.000 2.056 27 L HA -0.134 4.206 4.340 0.001 0.000 0.207 27 L C 3.074 179.954 176.870 0.018 0.000 1.078 27 L CA 0.959 55.810 54.840 0.020 0.000 0.749 27 L CB -0.622 41.449 42.059 0.019 0.000 0.901 27 L HN 0.425 nan 8.230 nan 0.000 0.433 28 A N 0.325 123.156 122.820 0.018 0.000 1.933 28 A HA -0.151 4.169 4.320 0.001 0.000 0.218 28 A C 2.527 180.120 177.584 0.015 0.000 1.175 28 A CA 1.643 53.690 52.037 0.017 0.000 0.628 28 A CB -0.622 18.389 19.000 0.017 0.000 0.814 28 A HN 0.391 nan 8.150 nan 0.000 0.444 29 A N -0.612 122.218 122.820 0.016 0.000 2.019 29 A HA -0.106 4.215 4.320 0.001 0.000 0.219 29 A C 1.727 179.321 177.584 0.016 0.000 1.164 29 A CA 1.532 53.579 52.037 0.016 0.000 0.644 29 A CB -0.275 18.735 19.000 0.017 0.000 0.805 29 A HN 0.417 nan 8.150 nan 0.000 0.449 30 E N -1.307 118.903 120.200 0.016 0.000 2.489 30 E HA 0.177 4.528 4.350 0.001 0.000 0.193 30 E C 1.223 177.831 176.600 0.013 0.000 1.057 30 E CA 0.679 57.089 56.400 0.016 0.000 0.866 30 E CB -0.059 29.651 29.700 0.017 0.000 0.916 30 E HN 0.786 nan 8.360 nan 0.000 0.500 31 G N 0.814 109.621 108.800 0.012 0.000 2.176 31 G HA2 -0.260 3.701 3.960 0.001 0.000 0.232 31 G HA3 -0.260 3.701 3.960 0.001 0.000 0.232 31 G C 0.496 175.401 174.900 0.009 0.000 0.986 31 G CA 0.080 45.186 45.100 0.010 0.000 0.643 31 G HN 0.483 nan 8.290 nan 0.000 0.522 32 A N 0.221 123.048 122.820 0.011 0.000 2.388 32 A HA 0.833 5.154 4.320 0.001 0.000 0.257 32 A C 0.935 178.526 177.584 0.012 0.000 1.095 32 A CA 0.918 52.961 52.037 0.010 0.000 0.791 32 A CB 0.575 19.582 19.000 0.012 0.000 1.029 32 A HN 2.070 nan 8.150 nan 0.000 0.489 33 A N 1.516 124.342 122.820 0.010 0.000 2.401 33 A HA 0.515 4.836 4.320 0.001 0.000 0.259 33 A C 0.235 177.831 177.584 0.020 0.000 1.103 33 A CA 0.183 52.228 52.037 0.013 0.000 0.789 33 A CB -0.179 18.824 19.000 0.005 0.000 1.035 33 A HN 2.041 nan 8.150 nan 0.000 0.491 34 V N 0.259 120.191 119.914 0.030 0.000 2.444 34 V HA 0.807 4.928 4.120 0.001 0.000 0.294 34 V C 0.146 176.276 176.094 0.059 0.000 1.022 34 V CA -0.433 61.889 62.300 0.036 0.000 0.850 34 V CB 0.906 32.746 31.823 0.029 0.000 0.992 34 V HN 1.406 nan 8.190 nan 0.000 0.426 35 A N 7.071 129.931 122.820 0.066 0.000 2.252 35 A HA 0.824 5.145 4.320 0.001 0.000 0.309 35 A C -0.024 177.583 177.584 0.039 0.000 1.285 35 A CA -0.623 51.469 52.037 0.092 0.000 0.900 35 A CB 0.111 19.191 19.000 0.134 0.000 1.157 35 A HN 1.408 nan 8.150 nan 0.000 0.536 36 I N 0.690 121.265 120.570 0.010 0.000 2.339 36 I HA 0.776 4.947 4.170 0.001 0.000 0.290 36 I C 0.038 176.142 176.117 -0.023 0.000 0.994 36 I CA -0.655 60.643 61.300 -0.002 0.000 1.191 36 I CB 1.816 39.815 38.000 -0.001 0.000 1.343 36 I HN 0.504 nan 8.210 nan 0.000 0.458 37 A N 4.990 127.805 122.820 -0.009 0.000 2.343 37 A HA 1.021 5.342 4.320 0.001 0.000 0.316 37 A C -0.309 177.272 177.584 -0.005 0.000 1.104 37 A CA -0.076 51.953 52.037 -0.014 0.000 0.768 37 A CB 1.505 20.503 19.000 -0.003 0.000 1.213 37 A HN 1.388 nan 8.150 nan 0.000 0.456 38 A N 1.671 124.485 122.820 -0.009 0.000 2.410 38 A HA 0.641 4.962 4.320 0.001 0.000 0.300 38 A C 0.203 177.784 177.584 -0.005 0.000 1.077 38 A CA -0.409 51.626 52.037 -0.002 0.000 0.610 38 A CB 0.130 19.132 19.000 0.004 0.000 1.371 38 A HN 0.705 nan 8.150 nan 0.000 0.510 39 R N -0.466 120.034 120.500 -0.001 0.000 2.112 39 R HA 0.116 4.457 4.340 0.001 0.000 0.216 39 R C 0.226 176.526 176.300 0.001 0.000 1.080 39 R CA 0.572 56.671 56.100 -0.001 0.000 0.996 39 R CB -0.025 30.275 30.300 -0.000 0.000 0.902 39 R HN 0.554 nan 8.270 nan 0.000 0.449 40 R N 1.845 122.349 120.500 0.007 0.000 2.609 40 R HA 0.054 4.395 4.340 0.001 0.000 0.271 40 R C 0.999 177.301 176.300 0.002 0.000 1.403 40 R CA -0.321 55.784 56.100 0.009 0.000 1.138 40 R CB 0.470 30.782 30.300 0.019 0.000 1.142 40 R HN 0.028 nan 8.270 nan 0.000 0.559 41 V N 1.669 121.581 119.914 -0.004 0.000 2.332 41 V HA -0.316 3.805 4.120 0.001 0.000 0.248 41 V C 2.249 178.338 176.094 -0.008 0.000 1.055 41 V CA 2.024 64.317 62.300 -0.011 0.000 1.038 41 V CB -0.452 31.363 31.823 -0.014 0.000 0.651 41 V HN 0.704 nan 8.190 nan 0.000 0.450 42 E N 0.224 120.422 120.200 -0.002 0.000 2.085 42 E HA -0.259 4.092 4.350 0.001 0.000 0.194 42 E C 2.322 178.923 176.600 0.002 0.000 0.994 42 E CA 1.518 57.918 56.400 -0.000 0.000 0.801 42 E CB -0.064 29.638 29.700 0.003 0.000 0.743 42 E HN 0.568 nan 8.360 nan 0.000 0.453 43 K N -0.037 120.365 120.400 0.005 0.000 2.097 43 K HA -0.091 4.229 4.320 0.001 0.000 0.205 43 K C 2.249 178.851 176.600 0.004 0.000 1.050 43 K CA 0.832 57.123 56.287 0.007 0.000 0.938 43 K CB -0.047 32.461 32.500 0.013 0.000 0.718 43 K HN 0.211 nan 8.250 nan 0.000 0.442 44 L N 0.642 121.864 121.223 -0.001 0.000 2.046 44 L HA -0.181 4.160 4.340 0.001 0.000 0.208 44 L C 2.499 179.363 176.870 -0.009 0.000 1.077 44 L CA 1.223 56.058 54.840 -0.007 0.000 0.747 44 L CB -0.369 41.678 42.059 -0.019 0.000 0.896 44 L HN 0.152 nan 8.230 nan 0.000 0.432 45 R N -0.025 120.469 120.500 -0.010 0.000 2.092 45 R HA -0.105 4.235 4.340 0.001 0.000 0.231 45 R C 2.399 178.698 176.300 -0.002 0.000 1.119 45 R CA 1.299 57.394 56.100 -0.008 0.000 0.970 45 R CB -0.511 29.784 30.300 -0.008 0.000 0.864 45 R HN 0.348 nan 8.270 nan 0.000 0.440 46 A N 1.569 124.389 122.820 0.001 0.000 1.902 46 A HA -0.163 4.158 4.320 0.001 0.000 0.217 46 A C 2.148 179.735 177.584 0.005 0.000 1.181 46 A CA 1.093 53.133 52.037 0.003 0.000 0.623 46 A CB -0.466 18.537 19.000 0.005 0.000 0.818 46 A HN 0.228 nan 8.150 nan 0.000 0.443 47 L N 0.120 121.346 121.223 0.005 0.000 2.046 47 L HA 0.008 4.349 4.340 0.001 0.000 0.208 47 L C 2.396 179.270 176.870 0.007 0.000 1.077 47 L CA 2.372 57.216 54.840 0.007 0.000 0.747 47 L CB -1.110 40.953 42.059 0.008 0.000 0.896 47 L HN 0.294 nan 8.230 nan 0.000 0.432 48 G N -1.047 107.755 108.800 0.004 0.000 2.440 48 G HA2 -0.301 3.659 3.960 0.001 0.000 0.218 48 G HA3 -0.301 3.659 3.960 0.001 0.000 0.218 48 G C 1.264 176.169 174.900 0.008 0.000 1.154 48 G CA 0.940 46.043 45.100 0.006 0.000 0.767 48 G HN 0.428 nan 8.290 nan 0.000 0.552 49 D N 0.161 120.565 120.400 0.006 0.000 2.104 49 D HA -0.083 4.557 4.640 0.001 0.000 0.194 49 D C 2.218 178.523 176.300 0.008 0.000 0.994 49 D CA 1.171 55.175 54.000 0.007 0.000 0.830 49 D CB -0.320 40.483 40.800 0.006 0.000 0.959 49 D HN 0.505 nan 8.370 nan 0.000 0.452 50 E N 0.057 120.262 120.200 0.008 0.000 2.038 50 E HA -0.162 4.188 4.350 0.001 0.000 0.195 50 E C 2.295 178.901 176.600 0.010 0.000 1.000 50 E CA 0.828 57.233 56.400 0.009 0.000 0.803 50 E CB -0.103 29.602 29.700 0.009 0.000 0.750 50 E HN 0.200 nan 8.360 nan 0.000 0.448 51 L N 0.046 121.276 121.223 0.011 0.000 2.046 51 L HA -0.163 4.178 4.340 0.001 0.000 0.208 51 L C 2.649 179.527 176.870 0.013 0.000 1.077 51 L CA 1.478 56.326 54.840 0.013 0.000 0.747 51 L CB -0.553 41.515 42.059 0.015 0.000 0.896 51 L HN 0.207 nan 8.230 nan 0.000 0.432 52 T N -0.017 114.545 114.554 0.013 0.000 2.788 52 T HA -0.140 4.210 4.350 0.001 0.000 0.268 52 T C 1.968 176.675 174.700 0.011 0.000 1.044 52 T CA 1.274 63.382 62.100 0.014 0.000 1.139 52 T CB -0.210 68.667 68.868 0.015 0.000 0.867 52 T HN 0.439 nan 8.240 nan 0.000 0.454 53 A N 1.069 123.895 122.820 0.010 0.000 2.067 53 A HA 0.343 4.663 4.320 0.001 0.000 0.219 53 A C 2.307 179.896 177.584 0.008 0.000 1.158 53 A CA 1.318 53.360 52.037 0.009 0.000 0.661 53 A CB -0.569 18.436 19.000 0.008 0.000 0.801 53 A HN 0.486 nan 8.150 nan 0.000 0.452 54 A N -1.863 120.963 122.820 0.009 0.000 2.307 54 A HA 0.444 4.765 4.320 0.001 0.000 0.218 54 A C 1.594 179.184 177.584 0.009 0.000 1.228 54 A CA 1.046 53.089 52.037 0.009 0.000 0.857 54 A CB -0.753 18.253 19.000 0.010 0.000 0.897 54 A HN 1.759 nan 8.150 nan 0.000 0.495 55 G N -2.124 106.681 108.800 0.010 0.000 2.159 55 G HA2 0.128 4.089 3.960 0.001 0.000 0.227 55 G HA3 0.128 4.089 3.960 0.001 0.000 0.227 55 G C 0.394 175.300 174.900 0.010 0.000 0.986 55 G CA 0.169 45.275 45.100 0.009 0.000 0.651 55 G HN 1.504 nan 8.290 nan 0.000 0.523 56 A N -0.155 122.672 122.820 0.012 0.000 2.286 56 A HA 0.728 5.049 4.320 0.001 0.000 0.286 56 A C 0.457 178.050 177.584 0.016 0.000 1.097 56 A CA 0.151 52.197 52.037 0.014 0.000 0.821 56 A CB 0.669 19.679 19.000 0.016 0.000 1.076 56 A HN 0.442 nan 8.150 nan 0.000 0.490 57 K N 1.275 121.685 120.400 0.017 0.000 2.253 57 K HA 0.532 4.853 4.320 0.001 0.000 0.277 57 K C -1.453 175.167 176.600 0.033 0.000 1.053 57 K CA -0.200 56.099 56.287 0.021 0.000 0.892 57 K CB 0.707 33.215 32.500 0.013 0.000 1.102 57 K HN 0.430 nan 8.250 nan 0.000 0.469 58 V N 3.691 123.632 119.914 0.046 0.000 2.604 58 V HA 0.236 4.356 4.120 0.001 0.000 0.305 58 V C -1.108 175.056 176.094 0.117 0.000 1.043 58 V CA -0.942 61.395 62.300 0.062 0.000 0.888 58 V CB 1.498 33.344 31.823 0.038 0.000 0.995 58 V HN 0.751 nan 8.190 nan 0.000 0.429 59 H N 2.883 121.951 119.070 -0.003 0.000 2.800 59 H HA 0.626 5.182 4.556 0.001 0.000 0.322 59 H C -1.039 174.287 175.328 -0.003 0.000 0.979 59 H CA -0.402 55.643 56.048 -0.005 0.000 1.277 59 H CB 1.606 31.362 29.762 -0.011 0.000 1.484 59 H HN 0.403 nan 8.280 nan 0.000 0.512 60 V N 7.381 127.128 119.914 -0.279 0.000 2.461 60 V HA 0.222 4.342 4.120 0.001 0.000 0.275 60 V C -0.049 175.829 176.094 -0.359 0.000 1.047 60 V CA -0.394 61.767 62.300 -0.231 0.000 0.955 60 V CB 0.774 32.526 31.823 -0.118 0.000 0.988 60 V HN 0.640 nan 8.190 nan 0.000 0.471 61 L N 4.727 125.813 121.223 -0.229 0.000 2.372 61 L HA 0.477 4.818 4.340 0.001 0.000 0.273 61 L C 0.176 176.994 176.870 -0.087 0.000 0.989 61 L CA -0.250 54.484 54.840 -0.177 0.000 0.841 61 L CB 1.807 43.789 42.059 -0.128 0.000 1.225 61 L HN 0.627 nan 8.230 nan 0.000 0.414 62 E N 4.354 124.512 120.200 -0.070 0.000 2.166 62 E HA 0.364 4.715 4.350 0.001 0.000 0.279 62 E C -1.403 175.181 176.600 -0.026 0.000 1.095 62 E CA -0.426 55.951 56.400 -0.038 0.000 0.888 62 E CB 0.921 30.602 29.700 -0.031 0.000 1.041 62 E HN 0.383 nan 8.360 nan 0.000 0.414 63 L N 4.823 126.036 121.223 -0.015 0.000 2.493 63 L HA 0.370 4.710 4.340 0.001 0.000 0.265 63 L C -1.723 175.148 176.870 0.003 0.000 0.954 63 L CA -0.642 54.195 54.840 -0.005 0.000 0.844 63 L CB 2.152 44.210 42.059 -0.001 0.000 1.302 63 L HN 0.409 nan 8.230 nan 0.000 0.405 64 D N 2.890 123.295 120.400 0.008 0.000 2.329 64 D HA 0.283 4.923 4.640 0.001 0.000 0.232 64 D C 1.041 177.361 176.300 0.033 0.000 1.088 64 D CA -0.110 53.900 54.000 0.016 0.000 0.835 64 D CB 1.703 42.512 40.800 0.014 0.000 1.078 64 D HN 0.454 nan 8.370 nan 0.000 0.495 65 V N 2.602 122.541 119.914 0.041 0.000 2.913 65 V HA -0.008 4.112 4.120 0.001 0.000 0.260 65 V C 1.847 178.021 176.094 0.133 0.000 1.098 65 V CA 1.493 63.836 62.300 0.071 0.000 1.121 65 V CB -0.951 30.903 31.823 0.052 0.000 0.714 65 V HN 0.505 nan 8.190 nan 0.000 0.487 66 A N 0.505 123.388 122.820 0.105 0.000 2.168 66 A HA -0.028 4.293 4.320 0.001 0.000 0.215 66 A C 1.227 178.921 177.584 0.184 0.000 1.152 66 A CA 1.029 53.157 52.037 0.152 0.000 0.716 66 A CB -0.558 18.490 19.000 0.080 0.000 0.794 66 A HN 0.627 nan 8.150 nan 0.000 0.465 67 D N -0.327 120.128 120.400 0.092 0.000 2.380 67 D HA 0.172 4.812 4.640 0.001 0.000 0.230 67 D C 1.183 177.432 176.300 -0.085 0.000 1.154 67 D CA -0.407 53.601 54.000 0.012 0.000 0.859 67 D CB 0.428 41.228 40.800 0.001 0.000 1.045 67 D HN 0.252 nan 8.370 nan 0.000 0.495 68 R N 2.924 123.258 120.500 -0.277 0.000 2.091 68 R HA -0.192 4.149 4.340 0.001 0.000 0.238 68 R C 1.451 177.578 176.300 -0.289 0.000 1.136 68 R CA 1.579 57.318 56.100 -0.602 0.000 0.959 68 R CB 0.177 29.915 30.300 -0.937 0.000 0.856 68 R HN 0.573 nan 8.270 nan 0.000 0.437 69 Q N -1.089 118.607 119.800 -0.174 0.000 2.119 69 Q HA -0.050 4.290 4.340 0.001 0.000 0.201 69 Q C 2.056 178.019 176.000 -0.062 0.000 0.972 69 Q CA 1.300 57.043 55.803 -0.099 0.000 0.847 69 Q CB -0.086 28.611 28.738 -0.069 0.000 0.903 69 Q HN 0.539 nan 8.270 nan 0.000 0.433 70 G N 0.167 108.936 108.800 -0.052 0.000 2.418 70 G HA2 -0.212 3.748 3.960 0.001 0.000 0.217 70 G HA3 -0.212 3.748 3.960 0.001 0.000 0.217 70 G C 1.494 176.385 174.900 -0.015 0.000 1.158 70 G CA 0.713 45.798 45.100 -0.024 0.000 0.771 70 G HN 0.191 nan 8.290 nan 0.000 0.545 71 V N 1.349 121.248 119.914 -0.025 0.000 2.255 71 V HA -0.191 3.929 4.120 0.001 0.000 0.247 71 V C 2.635 178.732 176.094 0.005 0.000 1.051 71 V CA 2.344 64.645 62.300 0.001 0.000 1.018 71 V CB -0.430 31.400 31.823 0.012 0.000 0.641 71 V HN 0.270 nan 8.190 nan 0.000 0.445 72 D N 0.112 120.501 120.400 -0.019 0.000 2.123 72 D HA -0.135 4.505 4.640 0.001 0.000 0.196 72 D C 2.182 178.493 176.300 0.018 0.000 0.992 72 D CA 1.702 55.704 54.000 0.003 0.000 0.833 72 D CB -0.364 40.425 40.800 -0.019 0.000 0.954 72 D HN 0.449 nan 8.370 nan 0.000 0.455 73 A N 0.830 123.654 122.820 0.007 0.000 1.898 73 A HA 0.006 4.326 4.320 0.001 0.000 0.216 73 A C 2.302 179.903 177.584 0.028 0.000 1.181 73 A CA 2.073 54.120 52.037 0.016 0.000 0.620 73 A CB -0.710 18.295 19.000 0.008 0.000 0.819 73 A HN 0.226 nan 8.150 nan 0.000 0.442 74 A N -0.452 122.383 122.820 0.025 0.000 1.883 74 A HA -0.045 4.276 4.320 0.001 0.000 0.217 74 A C 2.241 179.849 177.584 0.039 0.000 1.186 74 A CA 1.923 53.980 52.037 0.034 0.000 0.624 74 A CB -0.991 18.022 19.000 0.023 0.000 0.822 74 A HN 0.393 nan 8.150 nan 0.000 0.444 75 V N -0.222 119.707 119.914 0.025 0.000 2.295 75 V HA -0.238 3.883 4.120 0.001 0.000 0.246 75 V C 3.066 179.125 176.094 -0.058 0.000 1.049 75 V CA 1.966 64.261 62.300 -0.008 0.000 1.024 75 V CB -1.246 30.598 31.823 0.036 0.000 0.648 75 V HN 0.626 nan 8.190 nan 0.000 0.447 76 A N -0.799 122.022 122.820 0.001 0.000 1.902 76 A HA -0.243 4.078 4.320 0.001 0.000 0.217 76 A C 2.556 180.130 177.584 -0.017 0.000 1.181 76 A CA 2.255 54.295 52.037 0.004 0.000 0.623 76 A CB -0.798 18.226 19.000 0.040 0.000 0.818 76 A HN 0.476 nan 8.150 nan 0.000 0.443 77 S N -1.044 114.671 115.700 0.024 0.000 2.368 77 S HA -0.141 4.330 4.470 0.001 0.000 0.225 77 S C 2.080 176.662 174.600 -0.029 0.000 1.030 77 S CA 2.176 60.416 58.200 0.067 0.000 0.999 77 S CB -0.569 62.755 63.200 0.207 0.000 0.844 77 S HN 0.639 nan 8.310 nan 0.000 0.459 78 T N 1.535 116.091 114.554 0.003 0.000 2.708 78 T HA -0.058 4.293 4.350 0.001 0.000 0.266 78 T C 1.832 176.427 174.700 -0.175 0.000 1.037 78 T CA 1.594 63.657 62.100 -0.062 0.000 1.146 78 T CB -0.491 68.383 68.868 0.009 0.000 0.865 78 T HN 0.270 nan 8.240 nan 0.000 0.435 79 V N 1.561 121.359 119.914 -0.194 0.000 2.427 79 V HA -0.104 4.017 4.120 0.001 0.000 0.248 79 V C 2.687 178.703 176.094 -0.129 0.000 1.051 79 V CA 1.423 63.602 62.300 -0.202 0.000 1.048 79 V CB -0.506 31.107 31.823 -0.350 0.000 0.666 79 V HN 0.440 nan 8.190 nan 0.000 0.456 80 E N 0.793 120.922 120.200 -0.118 0.000 2.051 80 E HA -0.200 4.150 4.350 0.001 0.000 0.192 80 E C 2.216 178.733 176.600 -0.140 0.000 0.991 80 E CA 1.773 58.116 56.400 -0.095 0.000 0.799 80 E CB -0.109 29.552 29.700 -0.066 0.000 0.748 80 E HN 0.518 nan 8.360 nan 0.000 0.449 81 A N 0.303 122.970 122.820 -0.255 0.000 1.970 81 A HA 0.036 4.356 4.320 0.001 0.000 0.216 81 A C 2.154 179.603 177.584 -0.226 0.000 1.170 81 A CA 0.710 52.553 52.037 -0.323 0.000 0.645 81 A CB -0.074 18.469 19.000 -0.761 0.000 0.816 81 A HN 0.278 nan 8.150 nan 0.000 0.447 82 L N -2.359 118.745 121.223 -0.199 0.000 2.858 82 L HA 0.335 4.676 4.340 0.001 0.000 0.251 82 L C 1.516 178.340 176.870 -0.077 0.000 1.149 82 L CA 0.499 55.269 54.840 -0.117 0.000 0.955 82 L CB 0.512 42.514 42.059 -0.096 0.000 1.289 82 L HN 0.520 nan 8.230 nan 0.000 0.542 83 G N -0.001 108.751 108.800 -0.080 0.000 2.213 83 G HA2 -0.118 3.843 3.960 0.001 0.000 0.236 83 G HA3 -0.118 3.843 3.960 0.001 0.000 0.236 83 G C 0.422 175.302 174.900 -0.033 0.000 0.991 83 G CA -0.139 44.933 45.100 -0.047 0.000 0.629 83 G HN 0.717 nan 8.290 nan 0.000 0.517 84 G N -1.516 107.252 108.800 -0.053 0.000 2.323 84 G HA2 0.598 4.558 3.960 0.001 0.000 0.291 84 G HA3 0.598 4.558 3.960 0.001 0.000 0.291 84 G C -2.232 172.629 174.900 -0.066 0.000 1.278 84 G CA 0.099 45.178 45.100 -0.035 0.000 0.860 84 G HN 1.452 nan 8.290 nan 0.000 0.504 85 L N 0.393 121.602 121.223 -0.024 0.000 2.476 85 L HA 0.662 5.002 4.340 0.001 0.000 0.269 85 L C -0.390 176.497 176.870 0.028 0.000 0.965 85 L CA -0.501 54.330 54.840 -0.015 0.000 0.845 85 L CB 1.933 43.965 42.059 -0.045 0.000 1.259 85 L HN 0.639 nan 8.230 nan 0.000 0.403 86 D N 4.358 124.769 120.400 0.019 0.000 2.470 86 D HA 0.326 4.966 4.640 0.001 0.000 0.238 86 D C -0.045 176.272 176.300 0.029 0.000 1.054 86 D CA 0.894 54.908 54.000 0.023 0.000 0.896 86 D CB 1.383 42.190 40.800 0.012 0.000 1.118 86 D HN 0.325 nan 8.370 nan 0.000 0.497 87 I N 1.647 122.232 120.570 0.025 0.000 2.534 87 I HA 0.202 4.373 4.170 0.001 0.000 0.288 87 I C -1.346 174.790 176.117 0.030 0.000 1.077 87 I CA -0.896 60.420 61.300 0.027 0.000 1.051 87 I CB 2.967 40.980 38.000 0.020 0.000 1.234 87 I HN -0.210 nan 8.210 nan 0.000 0.425 88 L N 8.230 129.476 121.223 0.038 0.000 2.296 88 L HA 0.629 4.970 4.340 0.001 0.000 0.286 88 L C -0.927 175.966 176.870 0.038 0.000 1.023 88 L CA -0.377 54.488 54.840 0.042 0.000 0.812 88 L CB 1.696 43.789 42.059 0.056 0.000 1.223 88 L HN 0.335 nan 8.230 nan 0.000 0.421 89 V N 5.214 125.149 119.914 0.034 0.000 2.311 89 V HA 0.391 4.512 4.120 0.001 0.000 0.275 89 V C 0.005 176.118 176.094 0.032 0.000 1.022 89 V CA -0.677 61.641 62.300 0.030 0.000 0.830 89 V CB 0.821 32.660 31.823 0.026 0.000 1.012 89 V HN 0.700 nan 8.190 nan 0.000 0.452 90 N N 4.718 123.438 118.700 0.033 0.000 2.739 90 N HA 0.070 4.810 4.740 0.001 0.000 0.266 90 N C 0.936 176.458 175.510 0.019 0.000 1.168 90 N CA 0.138 53.205 53.050 0.029 0.000 1.055 90 N CB 0.329 38.837 38.487 0.035 0.000 1.393 90 N HN 0.709 nan 8.380 nan 0.000 0.514 91 N N 0.804 119.517 118.700 0.021 0.000 2.348 91 N HA 0.001 4.742 4.740 0.001 0.000 0.183 91 N C 0.065 175.589 175.510 0.024 0.000 1.094 91 N CA -0.153 52.910 53.050 0.023 0.000 0.885 91 N CB 0.470 38.974 38.487 0.027 0.000 1.065 91 N HN 0.267 nan 8.380 nan 0.000 0.472 92 A N 0.606 123.437 122.820 0.018 0.000 2.567 92 A HA 0.471 4.791 4.320 0.001 0.000 0.240 92 A C 0.543 178.135 177.584 0.013 0.000 1.053 92 A CA 0.779 52.824 52.037 0.014 0.000 0.755 92 A CB -0.354 18.652 19.000 0.009 0.000 0.978 92 A HN 0.431 nan 8.150 nan 0.000 0.507 93 G N 0.709 109.519 108.800 0.018 0.000 2.579 93 G HA2 0.593 4.553 3.960 0.001 0.000 0.292 93 G HA3 0.593 4.553 3.960 0.001 0.000 0.292 93 G C -1.004 173.914 174.900 0.030 0.000 1.484 93 G CA -0.121 45.002 45.100 0.039 0.000 0.813 93 G HN 1.595 nan 8.290 nan 0.000 0.515 94 I N -2.117 118.488 120.570 0.058 0.000 2.769 94 I HA 0.820 4.991 4.170 0.001 0.000 0.298 94 I C -0.753 175.398 176.117 0.056 0.000 1.128 94 I CA -1.371 59.931 61.300 0.004 0.000 1.031 94 I CB 2.677 40.635 38.000 -0.069 0.000 1.235 94 I HN 0.573 nan 8.210 nan 0.000 0.423 95 M N 6.796 126.328 119.600 -0.114 0.000 2.018 95 M HA 0.534 5.014 4.480 0.001 0.000 0.311 95 M C -2.107 174.031 176.300 -0.269 0.000 0.928 95 M CA -0.537 54.485 55.300 -0.463 0.000 0.911 95 M CB 1.176 33.234 32.600 -0.903 0.000 1.447 95 M HN 0.664 nan 8.290 nan 0.000 0.407 96 L N 6.730 127.872 121.223 -0.134 0.000 2.313 96 L HA 0.484 4.825 4.340 0.001 0.000 0.273 96 L C -0.807 176.050 176.870 -0.022 0.000 1.028 96 L CA -0.494 54.329 54.840 -0.028 0.000 0.871 96 L CB 0.849 42.947 42.059 0.065 0.000 1.242 96 L HN 0.684 nan 8.230 nan 0.000 0.434 97 L N 2.573 123.749 121.223 -0.078 0.000 2.399 97 L HA 0.901 5.241 4.340 0.001 0.000 0.266 97 L C 0.661 177.541 176.870 0.016 0.000 1.114 97 L CA -0.445 54.355 54.840 -0.066 0.000 0.804 97 L CB 1.480 43.440 42.059 -0.164 0.000 1.146 97 L HN 0.704 nan 8.230 nan 0.000 0.451 98 G N 1.408 110.197 108.800 -0.018 0.000 2.350 98 G HA2 0.225 4.185 3.960 0.001 0.000 0.305 98 G HA3 0.225 4.185 3.960 0.001 0.000 0.305 98 G C -3.270 171.551 174.900 -0.132 0.000 1.479 98 G CA -0.927 44.078 45.100 -0.159 0.000 0.949 98 G HN 0.288 nan 8.290 nan 0.000 0.651 99 P HA 0.329 nan 4.420 nan 0.000 0.272 99 P C 1.267 178.583 177.300 0.028 0.000 1.230 99 P CA -0.454 62.593 63.100 -0.087 0.000 0.788 99 P CB 0.986 32.621 31.700 -0.107 0.000 0.949 100 V N -0.055 119.908 119.914 0.082 0.000 2.358 100 V HA -0.170 3.950 4.120 0.001 0.000 0.246 100 V C 1.224 177.435 176.094 0.195 0.000 1.047 100 V CA 1.439 63.868 62.300 0.217 0.000 1.035 100 V CB -1.128 30.766 31.823 0.118 0.000 0.658 100 V HN 0.654 nan 8.190 nan 0.000 0.452 101 E N 0.818 121.070 120.200 0.086 0.000 2.585 101 E HA -0.152 4.199 4.350 0.001 0.000 0.252 101 E C 0.448 177.066 176.600 0.030 0.000 0.981 101 E CA 0.466 56.898 56.400 0.054 0.000 0.943 101 E CB -0.169 29.549 29.700 0.030 0.000 0.923 101 E HN 0.466 nan 8.360 nan 0.000 0.486 102 D N 1.736 122.146 120.400 0.017 0.000 2.911 102 D HA -0.240 4.401 4.640 0.001 0.000 0.227 102 D C -0.697 175.570 176.300 -0.055 0.000 1.164 102 D CA 0.893 54.882 54.000 -0.018 0.000 0.782 102 D CB -0.816 39.987 40.800 0.005 0.000 1.094 102 D HN 0.591 nan 8.370 nan 0.000 0.425 103 A N 0.395 123.165 122.820 -0.084 0.000 2.466 103 A HA 0.261 4.581 4.320 0.001 0.000 0.238 103 A C 0.468 177.862 177.584 -0.317 0.000 1.074 103 A CA 0.210 52.155 52.037 -0.155 0.000 0.774 103 A CB 0.450 19.416 19.000 -0.056 0.000 1.015 103 A HN 0.269 nan 8.150 nan 0.000 0.498 104 D N 1.591 121.845 120.400 -0.243 0.000 2.344 104 D HA 0.102 4.742 4.640 0.001 0.000 0.253 104 D C 1.596 177.601 176.300 -0.491 0.000 1.255 104 D CA 0.695 54.539 54.000 -0.260 0.000 0.894 104 D CB 0.516 41.250 40.800 -0.108 0.000 1.067 104 D HN 0.547 nan 8.370 nan 0.000 0.492 105 T N -0.327 113.852 114.554 -0.625 0.000 3.072 105 T HA -0.168 4.183 4.350 0.001 0.000 0.266 105 T C 1.753 176.257 174.700 -0.326 0.000 1.127 105 T CA 1.286 62.885 62.100 -0.835 0.000 1.107 105 T CB -0.449 68.024 68.868 -0.657 0.000 0.910 105 T HN 0.418 nan 8.240 nan 0.000 0.513 106 T N -0.248 114.191 114.554 -0.192 0.000 2.915 106 T HA -0.119 4.232 4.350 0.001 0.000 0.269 106 T C 1.446 176.148 174.700 0.002 0.000 1.071 106 T CA 1.113 63.177 62.100 -0.061 0.000 1.132 106 T CB -0.554 68.288 68.868 -0.042 0.000 0.878 106 T HN 0.229 nan 8.240 nan 0.000 0.479 107 D N 0.638 121.032 120.400 -0.011 0.000 2.123 107 D HA -0.073 4.567 4.640 0.001 0.000 0.196 107 D C 1.575 178.046 176.300 0.284 0.000 0.992 107 D CA 1.032 55.107 54.000 0.125 0.000 0.833 107 D CB -0.343 40.559 40.800 0.171 0.000 0.954 107 D HN 0.534 nan 8.370 nan 0.000 0.455 108 W N 0.991 122.294 121.300 0.006 0.000 2.407 108 W HA -0.050 4.610 4.660 0.001 0.000 0.305 108 W C 2.669 179.187 176.519 -0.002 0.000 1.196 108 W CA 1.659 59.006 57.345 0.003 0.000 1.311 108 W CB -1.655 27.804 29.460 -0.002 0.000 1.135 108 W HN 0.080 nan 8.180 nan 0.000 0.514 109 T N -1.194 113.500 114.554 0.233 0.000 2.821 109 T HA -0.132 4.219 4.350 0.001 0.000 0.267 109 T C 1.866 176.615 174.700 0.081 0.000 1.046 109 T CA 1.342 63.516 62.100 0.123 0.000 1.139 109 T CB -0.431 68.484 68.868 0.079 0.000 0.871 109 T HN 0.082 nan 8.240 nan 0.000 0.454 110 R N 0.443 120.990 120.500 0.080 0.000 2.073 110 R HA 0.105 4.445 4.340 0.001 0.000 0.234 110 R C 2.781 179.111 176.300 0.050 0.000 1.134 110 R CA 1.819 57.949 56.100 0.051 0.000 0.952 110 R CB -0.465 29.860 30.300 0.042 0.000 0.850 110 R HN 0.403 nan 8.270 nan 0.000 0.433 111 M N 0.058 119.708 119.600 0.084 0.000 2.117 111 M HA -0.160 4.321 4.480 0.001 0.000 0.262 111 M C 2.265 178.582 176.300 0.028 0.000 1.065 111 M CA 1.626 56.974 55.300 0.079 0.000 1.114 111 M CB -0.198 32.481 32.600 0.132 0.000 1.361 111 M HN 0.150 nan 8.290 nan 0.000 0.408 112 I N 0.067 120.650 120.570 0.022 0.000 2.252 112 I HA -0.301 3.869 4.170 0.001 0.000 0.245 112 I C 1.821 177.903 176.117 -0.059 0.000 1.102 112 I CA 1.142 62.425 61.300 -0.029 0.000 1.385 112 I CB -0.476 37.515 38.000 -0.015 0.000 1.064 112 I HN 0.235 nan 8.210 nan 0.000 0.414 113 D N 0.333 120.718 120.400 -0.025 0.000 2.097 113 D HA -0.142 4.499 4.640 0.001 0.000 0.195 113 D C 2.214 178.488 176.300 -0.044 0.000 0.989 113 D CA 1.675 55.655 54.000 -0.032 0.000 0.827 113 D CB -0.307 40.500 40.800 0.012 0.000 0.966 113 D HN 0.271 nan 8.370 nan 0.000 0.456 114 T N 0.788 115.327 114.554 -0.025 0.000 2.781 114 T HA -0.040 4.311 4.350 0.001 0.000 0.252 114 T C 1.601 176.273 174.700 -0.046 0.000 1.039 114 T CA 0.754 62.841 62.100 -0.022 0.000 1.147 114 T CB -0.187 68.675 68.868 -0.009 0.000 0.865 114 T HN 0.015 nan 8.240 nan 0.000 0.423 115 N N 0.911 119.585 118.700 -0.043 0.000 2.270 115 N HA 0.060 4.801 4.740 0.001 0.000 0.181 115 N C 1.483 176.919 175.510 -0.123 0.000 1.016 115 N CA 0.614 53.627 53.050 -0.062 0.000 0.870 115 N CB -0.227 38.229 38.487 -0.051 0.000 0.979 115 N HN 0.185 nan 8.380 nan 0.000 0.431 116 L N -0.771 120.359 121.223 -0.156 0.000 2.546 116 L HA 0.270 4.610 4.340 0.001 0.000 0.182 116 L C 1.707 178.374 176.870 -0.337 0.000 1.167 116 L CA 0.476 55.177 54.840 -0.232 0.000 0.845 116 L CB -0.915 41.026 42.059 -0.196 0.000 1.134 116 L HN -0.081 nan 8.230 nan 0.000 0.500 117 L N 0.192 121.211 121.223 -0.340 0.000 2.046 117 L HA 0.005 4.346 4.340 0.001 0.000 0.208 117 L C 2.271 178.778 176.870 -0.604 0.000 1.077 117 L CA 2.182 56.688 54.840 -0.557 0.000 0.747 117 L CB -1.326 40.431 42.059 -0.503 0.000 0.896 117 L HN 0.401 nan 8.230 nan 0.000 0.432 118 G N -0.827 107.809 108.800 -0.273 0.000 2.418 118 G HA2 -0.301 3.660 3.960 0.001 0.000 0.217 118 G HA3 -0.301 3.660 3.960 0.001 0.000 0.217 118 G C 1.709 176.572 174.900 -0.062 0.000 1.158 118 G CA 0.993 46.055 45.100 -0.064 0.000 0.771 118 G HN 0.436 nan 8.290 nan 0.000 0.545 119 L N -0.283 120.860 121.223 -0.133 0.000 2.046 119 L HA 0.013 4.353 4.340 0.001 0.000 0.208 119 L C 2.913 179.693 176.870 -0.150 0.000 1.077 119 L CA 1.418 56.192 54.840 -0.110 0.000 0.747 119 L CB -0.127 41.856 42.059 -0.128 0.000 0.896 119 L HN 0.240 nan 8.230 nan 0.000 0.432 120 M N -1.683 117.691 119.600 -0.377 0.000 2.132 120 M HA -0.218 4.262 4.480 0.001 0.000 0.263 120 M C 2.183 178.446 176.300 -0.061 0.000 1.065 120 M CA 1.923 56.937 55.300 -0.476 0.000 1.122 120 M CB -0.560 31.564 32.600 -0.793 0.000 1.365 120 M HN 0.246 nan 8.290 nan 0.000 0.411 121 Y N -0.356 119.900 120.300 -0.074 0.000 2.128 121 Y HA -0.284 4.266 4.550 0.001 0.000 0.284 121 Y C 2.697 178.610 175.900 0.021 0.000 1.154 121 Y CA 0.484 58.576 58.100 -0.013 0.000 1.149 121 Y CB -0.168 38.281 38.460 -0.019 0.000 0.976 121 Y HN 0.173 nan 8.280 nan 0.000 0.505 122 M N -0.336 119.376 119.600 0.187 0.000 2.117 122 M HA -0.196 4.284 4.480 0.001 0.000 0.262 122 M C 2.141 178.521 176.300 0.133 0.000 1.065 122 M CA 1.731 57.108 55.300 0.130 0.000 1.114 122 M CB -1.419 31.236 32.600 0.091 0.000 1.361 122 M HN 0.225 nan 8.290 nan 0.000 0.408 123 T N -0.177 114.468 114.554 0.151 0.000 2.684 123 T HA -0.192 4.158 4.350 0.001 0.000 0.267 123 T C 1.940 176.747 174.700 0.179 0.000 1.036 123 T CA 1.626 63.839 62.100 0.189 0.000 1.148 123 T CB -0.297 68.764 68.868 0.321 0.000 0.863 123 T HN 0.374 nan 8.240 nan 0.000 0.436 124 R N 0.885 121.503 120.500 0.197 0.000 2.081 124 R HA -0.036 4.305 4.340 0.001 0.000 0.235 124 R C 2.593 178.969 176.300 0.126 0.000 1.131 124 R CA 1.470 57.670 56.100 0.166 0.000 0.960 124 R CB -0.457 29.955 30.300 0.188 0.000 0.856 124 R HN 0.380 nan 8.270 nan 0.000 0.436 125 A N 0.544 123.442 122.820 0.129 0.000 1.930 125 A HA -0.034 4.286 4.320 0.001 0.000 0.217 125 A C 2.272 179.954 177.584 0.164 0.000 1.175 125 A CA 1.521 53.629 52.037 0.118 0.000 0.627 125 A CB -0.549 18.511 19.000 0.100 0.000 0.815 125 A HN 0.533 nan 8.150 nan 0.000 0.443 126 A N -0.846 122.068 122.820 0.157 0.000 2.014 126 A HA 0.115 4.436 4.320 0.001 0.000 0.218 126 A C 1.997 179.685 177.584 0.172 0.000 1.163 126 A CA 1.340 53.488 52.037 0.184 0.000 0.652 126 A CB -0.478 18.597 19.000 0.125 0.000 0.808 126 A HN 0.487 nan 8.150 nan 0.000 0.449 127 L N 0.562 121.853 121.223 0.114 0.000 2.013 127 L HA -0.094 4.247 4.340 0.001 0.000 0.212 127 L C -0.751 176.135 176.870 0.027 0.000 1.073 127 L CA 2.451 57.334 54.840 0.070 0.000 0.753 127 L CB -1.188 40.906 42.059 0.058 0.000 0.890 127 L HN 0.174 nan 8.230 nan 0.000 0.432 128 P HA -0.171 nan 4.420 nan 0.000 0.216 128 P C 1.329 178.536 177.300 -0.156 0.000 1.150 128 P CA 1.652 64.670 63.100 -0.135 0.000 0.837 128 P CB -0.255 31.287 31.700 -0.263 0.000 0.786 129 H N -1.145 117.936 119.070 0.017 0.000 2.395 129 H HA 0.065 4.622 4.556 0.002 0.000 0.299 129 H C 2.079 177.415 175.328 0.013 0.000 1.070 129 H CA 0.958 57.014 56.048 0.013 0.000 1.356 129 H CB -0.700 29.071 29.762 0.014 0.000 1.401 129 H HN 0.152 nan 8.280 nan 0.000 0.524 130 L N 0.432 121.735 121.223 0.133 0.000 2.093 130 L HA -0.147 4.194 4.340 0.001 0.000 0.208 130 L C 2.592 179.494 176.870 0.052 0.000 1.085 130 L CA 0.592 55.482 54.840 0.084 0.000 0.755 130 L CB -0.422 41.683 42.059 0.077 0.000 0.904 130 L HN 0.137 nan 8.230 nan 0.000 0.435 131 L N -0.471 120.773 121.223 0.034 0.000 2.042 131 L HA -0.221 4.119 4.340 0.001 0.000 0.210 131 L C 2.866 179.741 176.870 0.008 0.000 1.076 131 L CA 1.414 56.264 54.840 0.016 0.000 0.749 131 L CB -0.477 41.581 42.059 -0.001 0.000 0.893 131 L HN 0.201 nan 8.230 nan 0.000 0.432 132 R N -0.337 120.167 120.500 0.006 0.000 2.096 132 R HA -0.118 4.223 4.340 0.001 0.000 0.235 132 R C 2.282 178.584 176.300 0.004 0.000 1.127 132 R CA 1.690 57.792 56.100 0.003 0.000 0.968 132 R CB -0.431 29.875 30.300 0.010 0.000 0.861 132 R HN 0.455 nan 8.270 nan 0.000 0.440 133 S N 0.235 115.945 115.700 0.016 0.000 2.556 133 S HA 0.107 4.577 4.470 0.001 0.000 0.216 133 S C 0.247 174.834 174.600 -0.023 0.000 0.970 133 S CA -0.349 57.852 58.200 0.002 0.000 0.912 133 S CB 0.116 63.329 63.200 0.022 0.000 0.790 133 S HN 0.157 nan 8.310 nan 0.000 0.504 134 K N 1.382 121.775 120.400 -0.012 0.000 3.278 134 K HA -0.135 4.185 4.320 0.001 0.000 0.270 134 K C 0.675 177.301 176.600 0.044 0.000 0.955 134 K CA 0.281 56.568 56.287 -0.001 0.000 0.723 134 K CB -2.149 30.264 32.500 -0.146 0.000 1.382 134 K HN 0.640 nan 8.250 nan 0.000 0.461 135 G N 0.070 108.904 108.800 0.056 0.000 2.510 135 G HA2 0.467 4.428 3.960 0.001 0.000 0.280 135 G HA3 0.467 4.428 3.960 0.001 0.000 0.280 135 G C -0.409 174.536 174.900 0.074 0.000 1.386 135 G CA -0.322 44.814 45.100 0.060 0.000 1.047 135 G HN 0.131 nan 8.290 nan 0.000 0.527 136 T N -0.684 113.902 114.554 0.054 0.000 2.848 136 T HA 0.439 4.789 4.350 0.001 0.000 0.285 136 T C -0.961 173.763 174.700 0.039 0.000 0.995 136 T CA -0.307 61.818 62.100 0.041 0.000 0.970 136 T CB 1.822 70.705 68.868 0.024 0.000 0.976 136 T HN 0.494 nan 8.240 nan 0.000 0.441 137 V N 4.653 124.592 119.914 0.041 0.000 2.398 137 V HA 0.638 4.759 4.120 0.001 0.000 0.286 137 V C -0.730 175.386 176.094 0.036 0.000 1.026 137 V CA -0.397 61.931 62.300 0.047 0.000 0.868 137 V CB 1.072 32.933 31.823 0.064 0.000 0.982 137 V HN 0.726 nan 8.190 nan 0.000 0.443 138 V N 7.727 127.659 119.914 0.030 0.000 2.347 138 V HA 0.498 4.619 4.120 0.001 0.000 0.280 138 V C -0.263 175.843 176.094 0.019 0.000 1.021 138 V CA -0.652 61.657 62.300 0.016 0.000 0.847 138 V CB 1.479 33.309 31.823 0.012 0.000 0.990 138 V HN 0.857 nan 8.190 nan 0.000 0.444 139 Q N 4.308 124.112 119.800 0.006 0.000 2.278 139 Q HA 0.459 4.799 4.340 0.001 0.000 0.257 139 Q C -0.466 175.524 176.000 -0.018 0.000 0.928 139 Q CA -0.836 54.970 55.803 0.005 0.000 0.932 139 Q CB 1.987 30.733 28.738 0.012 0.000 1.221 139 Q HN 0.672 nan 8.270 nan 0.000 0.434 140 M N 2.383 121.978 119.600 -0.009 0.000 2.497 140 M HA 0.125 4.606 4.480 0.001 0.000 0.336 140 M C 0.159 176.438 176.300 -0.034 0.000 1.378 140 M CA 0.176 55.470 55.300 -0.009 0.000 1.375 140 M CB 0.055 32.663 32.600 0.013 0.000 1.337 140 M HN 0.606 nan 8.290 nan 0.000 0.461 141 S N 2.240 117.901 115.700 -0.065 0.000 2.301 141 S HA 0.784 5.254 4.470 0.001 0.000 0.245 141 S C -0.202 174.344 174.600 -0.091 0.000 1.191 141 S CA -0.101 58.029 58.200 -0.117 0.000 1.032 141 S CB 0.579 63.673 63.200 -0.176 0.000 1.104 141 S HN 0.762 nan 8.310 nan 0.000 0.453 142 S N -1.457 114.159 115.700 -0.140 0.000 2.595 142 S HA 0.308 4.779 4.470 0.001 0.000 0.270 142 S C 0.409 174.927 174.600 -0.138 0.000 1.145 142 S CA -0.209 57.953 58.200 -0.063 0.000 0.825 142 S CB 0.331 63.519 63.200 -0.021 0.000 1.107 142 S HN 0.715 nan 8.310 nan 0.000 0.461 143 I N 2.595 123.176 120.570 0.018 0.000 2.399 143 I HA -0.110 4.061 4.170 0.001 0.000 0.254 143 I C 2.033 178.113 176.117 -0.063 0.000 1.146 143 I CA 2.216 63.544 61.300 0.046 0.000 1.412 143 I CB -0.346 37.843 38.000 0.316 0.000 1.076 143 I HN 0.751 nan 8.210 nan 0.000 0.432 144 A N 0.110 122.919 122.820 -0.018 0.000 2.172 144 A HA 0.012 4.333 4.320 0.001 0.000 0.216 144 A C 2.085 179.552 177.584 -0.195 0.000 1.154 144 A CA 1.164 53.196 52.037 -0.009 0.000 0.701 144 A CB -1.011 18.020 19.000 0.052 0.000 0.789 144 A HN 0.550 nan 8.150 nan 0.000 0.465 145 G N -1.943 106.573 108.800 -0.472 0.000 3.042 145 G HA2 0.151 4.112 3.960 0.001 0.000 0.212 145 G HA3 0.151 4.112 3.960 0.001 0.000 0.212 145 G C 1.370 175.338 174.900 -1.554 0.000 1.166 145 G CA -0.051 44.488 45.100 -0.935 0.000 0.767 145 G HN 0.306 nan 8.290 nan 0.000 0.546 146 R N -1.014 118.897 120.500 -0.981 0.000 2.492 146 R HA 0.295 4.636 4.340 0.001 0.000 0.219 146 R C -0.349 175.885 176.300 -0.111 0.000 0.886 146 R CA 0.280 55.969 56.100 -0.684 0.000 1.003 146 R CB 0.963 30.771 30.300 -0.820 0.000 1.345 146 R HN 0.172 nan 8.270 nan 0.000 0.631 147 V N 2.296 122.253 119.914 0.071 0.000 2.760 147 V HA 0.378 4.499 4.120 0.001 0.000 0.309 147 V C -0.860 175.402 176.094 0.281 0.000 1.077 147 V CA -1.140 61.296 62.300 0.226 0.000 0.910 147 V CB 2.725 34.660 31.823 0.188 0.000 1.008 147 V HN 0.090 nan 8.190 nan 0.000 0.424 148 N N 2.628 121.458 118.700 0.216 0.000 2.419 148 N HA 0.665 5.405 4.740 0.001 0.000 0.277 148 N C -0.545 175.022 175.510 0.095 0.000 1.006 148 N CA -0.160 52.970 53.050 0.133 0.000 0.923 148 N CB 2.509 41.003 38.487 0.012 0.000 1.140 148 N HN 0.655 nan 8.380 nan 0.000 0.488 149 V N 0.007 119.979 119.914 0.095 0.000 3.046 149 V HA 0.609 4.730 4.120 0.001 0.000 0.316 149 V C 0.368 176.496 176.094 0.057 0.000 1.104 149 V CA -1.242 61.105 62.300 0.079 0.000 1.006 149 V CB 1.794 33.678 31.823 0.101 0.000 1.058 149 V HN 0.466 nan 8.190 nan 0.000 0.440 150 R N 1.821 122.350 120.500 0.048 0.000 2.679 150 R HA 0.248 4.588 4.340 0.001 0.000 0.268 150 R C 0.337 176.657 176.300 0.034 0.000 1.044 150 R CA 0.620 56.740 56.100 0.033 0.000 1.105 150 R CB -0.171 30.149 30.300 0.033 0.000 0.989 150 R HN 0.949 nan 8.270 nan 0.000 0.447 151 N N -0.687 118.022 118.700 0.015 0.000 2.782 151 N HA -0.205 4.536 4.740 0.001 0.000 0.251 151 N C -0.581 174.930 175.510 0.002 0.000 1.101 151 N CA 1.433 54.485 53.050 0.003 0.000 0.764 151 N CB -0.968 37.525 38.487 0.010 0.000 1.122 151 N HN 0.762 nan 8.380 nan 0.000 0.561 152 A N -1.416 121.415 122.820 0.019 0.000 2.568 152 A HA 0.746 5.066 4.320 0.001 0.000 0.287 152 A C 1.577 179.191 177.584 0.049 0.000 0.967 152 A CA 0.755 52.824 52.037 0.053 0.000 1.004 152 A CB 0.194 19.252 19.000 0.098 0.000 1.233 152 A HN 0.356 nan 8.150 nan 0.000 0.513 153 A N -0.135 122.670 122.820 -0.024 0.000 1.859 153 A HA -0.086 4.234 4.320 0.001 0.000 0.217 153 A C 1.958 179.448 177.584 -0.157 0.000 1.198 153 A CA 2.413 54.389 52.037 -0.102 0.000 0.629 153 A CB -0.751 18.161 19.000 -0.148 0.000 0.830 153 A HN 0.671 nan 8.150 nan 0.000 0.446 154 V N -1.754 118.026 119.914 -0.223 0.000 2.453 154 V HA -0.196 3.925 4.120 0.001 0.000 0.247 154 V C 2.320 178.361 176.094 -0.089 0.000 1.048 154 V CA 1.792 63.912 62.300 -0.300 0.000 1.049 154 V CB -1.055 30.407 31.823 -0.602 0.000 0.672 154 V HN 0.664 nan 8.190 nan 0.000 0.457 155 Y N 1.429 121.664 120.300 -0.108 0.000 2.097 155 Y HA -0.308 4.242 4.550 0.001 0.000 0.282 155 Y C 2.653 178.538 175.900 -0.024 0.000 1.152 155 Y CA 2.098 60.165 58.100 -0.056 0.000 1.136 155 Y CB -0.407 38.025 38.460 -0.047 0.000 0.975 155 Y HN 0.281 nan 8.280 nan 0.000 0.498 156 Q N -0.285 119.508 119.800 -0.012 0.000 2.135 156 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 156 Q C 2.514 178.540 176.000 0.044 0.000 0.981 156 Q CA 1.590 57.405 55.803 0.020 0.000 0.856 156 Q CB -0.444 28.369 28.738 0.125 0.000 0.902 156 Q HN 0.612 nan 8.270 nan 0.000 0.425 157 A N 0.863 123.644 122.820 -0.065 0.000 1.883 157 A HA -0.266 4.054 4.320 0.001 0.000 0.217 157 A C 2.348 179.890 177.584 -0.069 0.000 1.186 157 A CA 2.219 54.203 52.037 -0.088 0.000 0.624 157 A CB -1.336 17.567 19.000 -0.163 0.000 0.822 157 A HN 0.581 nan 8.150 nan 0.000 0.444 158 T N -2.589 111.888 114.554 -0.129 0.000 2.788 158 T HA -0.125 4.226 4.350 0.001 0.000 0.268 158 T C 1.826 176.427 174.700 -0.166 0.000 1.044 158 T CA 1.504 63.515 62.100 -0.148 0.000 1.139 158 T CB -0.191 68.581 68.868 -0.159 0.000 0.867 158 T HN 0.317 nan 8.240 nan 0.000 0.454 159 K N 0.459 120.715 120.400 -0.239 0.000 2.076 159 K HA 0.178 4.498 4.320 0.001 0.000 0.204 159 K C 1.963 178.456 176.600 -0.179 0.000 1.051 159 K CA 0.718 56.846 56.287 -0.265 0.000 0.949 159 K CB -0.818 31.428 32.500 -0.422 0.000 0.726 159 K HN 0.431 nan 8.250 nan 0.000 0.443 160 F N 1.287 121.131 119.950 -0.177 0.000 2.126 160 F HA -0.150 4.378 4.527 0.001 0.000 0.299 160 F C 2.456 178.203 175.800 -0.088 0.000 1.096 160 F CA 1.646 59.572 58.000 -0.124 0.000 1.255 160 F CB -0.842 38.091 39.000 -0.111 0.000 0.997 160 F HN 0.169 nan 8.300 nan 0.000 0.479 161 G N -0.379 108.470 108.800 0.082 0.000 2.421 161 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 161 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 161 G C 1.837 176.760 174.900 0.037 0.000 1.171 161 G CA 1.137 46.257 45.100 0.034 0.000 0.775 161 G HN 0.245 nan 8.290 nan 0.000 0.543 162 V N 1.566 121.468 119.914 -0.020 0.000 2.332 162 V HA -0.233 3.888 4.120 0.001 0.000 0.248 162 V C 2.711 178.847 176.094 0.069 0.000 1.055 162 V CA 2.118 64.425 62.300 0.011 0.000 1.038 162 V CB -0.533 31.251 31.823 -0.066 0.000 0.651 162 V HN 0.320 nan 8.190 nan 0.000 0.450 163 N N 0.436 119.124 118.700 -0.021 0.000 2.120 163 N HA -0.095 4.646 4.740 0.001 0.000 0.188 163 N C 1.838 177.370 175.510 0.037 0.000 1.024 163 N CA 1.664 54.689 53.050 -0.042 0.000 0.852 163 N CB -0.611 37.778 38.487 -0.163 0.000 1.003 163 N HN 0.490 nan 8.380 nan 0.000 0.424 164 A N 0.424 123.284 122.820 0.067 0.000 1.873 164 A HA -0.094 4.227 4.320 0.001 0.000 0.215 164 A C 2.119 179.759 177.584 0.094 0.000 1.186 164 A CA 0.959 53.043 52.037 0.078 0.000 0.616 164 A CB -1.081 17.970 19.000 0.085 0.000 0.823 164 A HN 0.290 nan 8.150 nan 0.000 0.442 165 F N 1.705 121.650 119.950 -0.009 0.000 2.091 165 F HA -0.239 4.288 4.527 0.001 0.000 0.299 165 F C 2.471 178.275 175.800 0.007 0.000 1.103 165 F CA 2.172 60.166 58.000 -0.009 0.000 1.228 165 F CB -0.361 38.623 39.000 -0.026 0.000 0.984 165 F HN 0.204 nan 8.300 nan 0.000 0.477 166 S N -0.413 115.300 115.700 0.021 0.000 2.371 166 S HA -0.171 4.299 4.470 0.001 0.000 0.224 166 S C 1.772 176.383 174.600 0.018 0.000 1.029 166 S CA 1.084 59.267 58.200 -0.028 0.000 0.978 166 S CB -0.394 62.863 63.200 0.094 0.000 0.833 166 S HN 0.507 nan 8.310 nan 0.000 0.466 167 E N 1.929 122.177 120.200 0.080 0.000 2.085 167 E HA -0.136 4.215 4.350 0.001 0.000 0.194 167 E C 1.880 178.416 176.600 -0.107 0.000 0.994 167 E CA 2.019 58.430 56.400 0.019 0.000 0.801 167 E CB -0.859 28.877 29.700 0.060 0.000 0.743 167 E HN 0.415 nan 8.360 nan 0.000 0.453 168 T N 1.151 115.634 114.554 -0.118 0.000 2.708 168 T HA -0.150 4.201 4.350 0.001 0.000 0.266 168 T C 1.764 176.339 174.700 -0.208 0.000 1.037 168 T CA 1.272 63.283 62.100 -0.148 0.000 1.146 168 T CB -0.489 68.299 68.868 -0.134 0.000 0.865 168 T HN 0.174 nan 8.240 nan 0.000 0.435 169 L N 1.497 122.524 121.223 -0.326 0.000 2.013 169 L HA -0.084 4.256 4.340 0.001 0.000 0.212 169 L C 2.579 179.340 176.870 -0.181 0.000 1.073 169 L CA 1.822 56.471 54.840 -0.317 0.000 0.753 169 L CB -0.529 41.259 42.059 -0.452 0.000 0.890 169 L HN 0.087 nan 8.230 nan 0.000 0.432 170 R N -0.786 119.619 120.500 -0.158 0.000 2.094 170 R HA -0.245 4.095 4.340 0.001 0.000 0.239 170 R C 2.289 178.501 176.300 -0.147 0.000 1.137 170 R CA 2.353 58.358 56.100 -0.160 0.000 0.943 170 R CB -0.384 29.739 30.300 -0.295 0.000 0.850 170 R HN 0.590 nan 8.270 nan 0.000 0.433 171 Q N -0.166 119.545 119.800 -0.148 0.000 2.135 171 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 171 Q C 1.959 177.906 176.000 -0.088 0.000 0.981 171 Q CA 1.998 57.734 55.803 -0.112 0.000 0.856 171 Q CB -0.030 28.648 28.738 -0.100 0.000 0.902 171 Q HN 0.551 nan 8.270 nan 0.000 0.425 172 E N -0.305 119.839 120.200 -0.095 0.000 2.158 172 E HA -0.111 4.239 4.350 0.001 0.000 0.191 172 E C 1.838 178.403 176.600 -0.058 0.000 0.982 172 E CA 1.441 57.797 56.400 -0.074 0.000 0.823 172 E CB 0.346 29.995 29.700 -0.085 0.000 0.766 172 E HN 0.335 nan 8.360 nan 0.000 0.468 173 V N -3.496 116.381 119.914 -0.062 0.000 3.604 173 V HA 0.140 4.261 4.120 0.001 0.000 0.277 173 V C 1.912 177.988 176.094 -0.029 0.000 1.399 173 V CA 0.536 62.814 62.300 -0.038 0.000 1.034 173 V CB 0.482 32.286 31.823 -0.032 0.000 0.824 173 V HN 0.038 nan 8.190 nan 0.000 0.439 174 T N 1.224 115.748 114.554 -0.049 0.000 2.759 174 T HA -0.196 4.154 4.350 0.001 0.000 0.269 174 T C 1.660 176.343 174.700 -0.029 0.000 1.042 174 T CA 2.532 64.602 62.100 -0.051 0.000 1.140 174 T CB -0.319 68.498 68.868 -0.085 0.000 0.864 174 T HN 0.753 nan 8.240 nan 0.000 0.455 175 E N -0.032 120.154 120.200 -0.024 0.000 2.338 175 E HA 0.001 4.352 4.350 0.001 0.000 0.197 175 E C 2.074 178.683 176.600 0.014 0.000 1.007 175 E CA 0.536 56.931 56.400 -0.008 0.000 0.849 175 E CB 0.047 29.739 29.700 -0.014 0.000 0.774 175 E HN 0.370 nan 8.360 nan 0.000 0.506 176 R N -0.500 120.010 120.500 0.016 0.000 2.334 176 R HA 0.104 4.445 4.340 0.001 0.000 0.220 176 R C 0.793 177.133 176.300 0.068 0.000 0.917 176 R CA 0.446 56.564 56.100 0.030 0.000 1.073 176 R CB 0.664 30.973 30.300 0.014 0.000 1.056 176 R HN 0.204 nan 8.270 nan 0.000 0.506 177 G N 0.546 109.405 108.800 0.099 0.000 2.143 177 G HA2 -0.242 3.719 3.960 0.001 0.000 0.249 177 G HA3 -0.242 3.719 3.960 0.001 0.000 0.249 177 G C 0.051 175.097 174.900 0.242 0.000 0.981 177 G CA -0.078 45.167 45.100 0.241 0.000 0.665 177 G HN 0.154 nan 8.290 nan 0.000 0.528 178 V N 1.895 121.867 119.914 0.098 0.000 2.385 178 V HA 0.399 4.519 4.120 0.001 0.000 0.269 178 V C 1.038 177.149 176.094 0.029 0.000 1.043 178 V CA -0.437 61.905 62.300 0.070 0.000 0.906 178 V CB 0.967 32.814 31.823 0.040 0.000 0.995 178 V HN 0.376 nan 8.190 nan 0.000 0.467 179 R N 3.612 124.130 120.500 0.030 0.000 2.357 179 R HA 0.578 4.919 4.340 0.001 0.000 0.296 179 R C -1.031 175.281 176.300 0.019 0.000 1.052 179 R CA -0.529 55.565 56.100 -0.009 0.000 0.988 179 R CB 1.600 31.879 30.300 -0.035 0.000 1.025 179 R HN 0.497 nan 8.270 nan 0.000 0.469 180 V N 4.220 124.159 119.914 0.043 0.000 2.357 180 V HA 0.271 4.392 4.120 0.001 0.000 0.284 180 V C -0.189 176.005 176.094 0.165 0.000 1.018 180 V CA -0.732 61.627 62.300 0.097 0.000 0.841 180 V CB 1.672 33.560 31.823 0.107 0.000 0.991 180 V HN 0.451 nan 8.190 nan 0.000 0.437 181 V N 5.775 125.716 119.914 0.045 0.000 2.495 181 V HA 0.533 4.653 4.120 0.001 0.000 0.298 181 V C -0.286 175.747 176.094 -0.101 0.000 1.031 181 V CA -0.549 61.733 62.300 -0.029 0.000 0.871 181 V CB 2.188 33.996 31.823 -0.025 0.000 0.988 181 V HN 0.604 nan 8.190 nan 0.000 0.432 182 V N 5.949 125.731 119.914 -0.221 0.000 2.407 182 V HA 0.495 4.615 4.120 0.001 0.000 0.291 182 V C -0.339 175.672 176.094 -0.139 0.000 1.018 182 V CA -0.536 61.639 62.300 -0.209 0.000 0.842 182 V CB 1.708 33.324 31.823 -0.345 0.000 0.996 182 V HN 0.582 nan 8.190 nan 0.000 0.426 183 I N 4.125 124.649 120.570 -0.075 0.000 2.336 183 I HA 0.473 4.643 4.170 0.001 0.000 0.292 183 I C 0.210 176.306 176.117 -0.034 0.000 0.991 183 I CA -0.389 60.896 61.300 -0.025 0.000 1.227 183 I CB 1.548 39.553 38.000 0.009 0.000 1.366 183 I HN 0.712 nan 8.210 nan 0.000 0.466 184 E N 7.359 127.559 120.200 0.001 0.000 2.489 184 E HA 0.331 4.682 4.350 0.001 0.000 0.232 184 E C -2.503 174.194 176.600 0.161 0.000 0.990 184 E CA -1.597 54.801 56.400 -0.003 0.000 0.768 184 E CB 1.345 30.931 29.700 -0.189 0.000 1.270 184 E HN 0.343 nan 8.360 nan 0.000 0.423 185 P HA 0.118 nan 4.420 nan 0.000 0.278 185 P C 0.352 177.761 177.300 0.182 0.000 1.238 185 P CA -0.214 62.972 63.100 0.144 0.000 0.794 185 P CB 1.175 32.935 31.700 0.101 0.000 0.955 186 G N 1.127 110.031 108.800 0.172 0.000 2.494 186 G HA2 0.219 4.179 3.960 0.001 0.000 0.270 186 G HA3 0.219 4.179 3.960 0.001 0.000 0.270 186 G C -0.595 174.384 174.900 0.131 0.000 1.423 186 G CA -0.433 44.763 45.100 0.160 0.000 1.055 186 G HN 0.421 nan 8.290 nan 0.000 0.536 187 T N 1.026 115.654 114.554 0.123 0.000 2.778 187 T HA 0.317 4.667 4.350 0.001 0.000 0.282 187 T C 0.035 174.783 174.700 0.080 0.000 0.983 187 T CA 0.624 62.795 62.100 0.118 0.000 1.193 187 T CB -0.085 68.828 68.868 0.075 0.000 0.938 187 T HN 0.411 nan 8.240 nan 0.000 0.523 188 T N 2.808 117.417 114.554 0.092 0.000 2.861 188 T HA 0.228 4.579 4.350 0.001 0.000 0.287 188 T C -0.184 174.554 174.700 0.063 0.000 1.003 188 T CA -0.836 61.305 62.100 0.068 0.000 0.977 188 T CB 1.574 70.486 68.868 0.073 0.000 0.996 188 T HN 0.464 nan 8.240 nan 0.000 0.448 189 D N 3.455 123.879 120.400 0.041 0.000 2.455 189 D HA 0.247 4.887 4.640 0.001 0.000 0.234 189 D C 0.467 176.790 176.300 0.039 0.000 1.224 189 D CA 0.145 54.164 54.000 0.032 0.000 0.999 189 D CB -0.014 40.796 40.800 0.016 0.000 1.072 189 D HN 0.657 nan 8.370 nan 0.000 0.514 190 T N -0.740 113.846 114.554 0.052 0.000 2.724 190 T HA 0.371 4.722 4.350 0.001 0.000 0.274 190 T C 1.055 175.786 174.700 0.051 0.000 0.984 190 T CA -0.708 61.425 62.100 0.053 0.000 1.024 190 T CB 0.973 69.882 68.868 0.068 0.000 1.320 190 T HN 0.103 nan 8.240 nan 0.000 0.555 191 E N -0.305 119.927 120.200 0.054 0.000 2.427 191 E HA 0.048 4.399 4.350 0.001 0.000 0.196 191 E C 1.774 178.412 176.600 0.063 0.000 1.028 191 E CA 0.075 56.495 56.400 0.033 0.000 0.864 191 E CB -0.211 29.515 29.700 0.043 0.000 0.813 191 E HN 0.466 nan 8.360 nan 0.000 0.514 192 L N 2.124 123.419 121.223 0.120 0.000 2.030 192 L HA -0.310 4.030 4.340 0.001 0.000 0.222 192 L C 2.402 179.352 176.870 0.133 0.000 1.082 192 L CA 2.116 57.052 54.840 0.159 0.000 0.785 192 L CB -0.254 41.859 42.059 0.091 0.000 0.895 192 L HN 0.103 nan 8.230 nan 0.000 0.439 193 R N -1.314 119.239 120.500 0.089 0.000 2.189 193 R HA 0.007 4.348 4.340 0.001 0.000 0.218 193 R C 2.034 178.354 176.300 0.032 0.000 1.074 193 R CA 1.024 57.176 56.100 0.087 0.000 0.991 193 R CB -1.259 29.198 30.300 0.263 0.000 0.883 193 R HN 0.423 nan 8.270 nan 0.000 0.457 194 G N 0.515 109.282 108.800 -0.056 0.000 2.498 194 G HA2 -0.228 3.733 3.960 0.001 0.000 0.219 194 G HA3 -0.228 3.733 3.960 0.001 0.000 0.219 194 G C 0.614 175.387 174.900 -0.211 0.000 1.119 194 G CA 0.735 45.738 45.100 -0.162 0.000 0.766 194 G HN 0.499 nan 8.290 nan 0.000 0.552 195 H N -0.577 118.495 119.070 0.002 0.000 2.544 195 H HA 0.278 4.835 4.556 0.001 0.000 0.269 195 H C 0.911 176.236 175.328 -0.006 0.000 0.970 195 H CA -0.576 55.470 56.048 -0.003 0.000 1.219 195 H CB 0.303 30.061 29.762 -0.007 0.000 1.421 195 H HN 0.231 nan 8.280 nan 0.000 0.555 196 I N 2.437 123.054 120.570 0.078 0.000 2.919 196 I HA -0.182 3.989 4.170 0.001 0.000 0.299 196 I C 1.534 177.687 176.117 0.060 0.000 1.221 196 I CA 0.617 61.945 61.300 0.047 0.000 1.424 196 I CB 0.764 38.775 38.000 0.019 0.000 1.358 196 I HN 0.415 nan 8.210 nan 0.000 0.551 197 T N 1.792 116.390 114.554 0.074 0.000 3.035 197 T HA -0.099 4.252 4.350 0.001 0.000 0.259 197 T C 0.926 175.672 174.700 0.076 0.000 1.078 197 T CA 0.363 62.502 62.100 0.065 0.000 1.132 197 T CB -0.137 68.767 68.868 0.060 0.000 0.900 197 T HN 0.573 nan 8.240 nan 0.000 0.480 198 H N 2.014 121.093 119.070 0.016 0.000 2.934 198 H HA 0.223 4.779 4.556 0.001 0.000 0.273 198 H C 0.646 175.986 175.328 0.019 0.000 1.121 198 H CA 0.077 56.136 56.048 0.017 0.000 1.451 198 H CB 0.886 30.664 29.762 0.026 0.000 1.469 198 H HN 0.170 nan 8.280 nan 0.000 0.476 199 T N 3.815 118.224 114.554 -0.243 0.000 2.684 199 T HA -0.198 4.152 4.350 0.001 0.000 0.267 199 T C 2.178 176.811 174.700 -0.112 0.000 1.036 199 T CA 1.608 63.620 62.100 -0.146 0.000 1.148 199 T CB -0.128 68.653 68.868 -0.146 0.000 0.863 199 T HN 0.731 nan 8.240 nan 0.000 0.436 200 A N 1.152 123.839 122.820 -0.223 0.000 1.908 200 A HA -0.139 4.182 4.320 0.001 0.000 0.218 200 A C 2.553 180.202 177.584 0.109 0.000 1.181 200 A CA 2.164 54.175 52.037 -0.044 0.000 0.627 200 A CB -1.164 17.821 19.000 -0.024 0.000 0.818 200 A HN 0.507 nan 8.150 nan 0.000 0.445 201 T N -0.610 114.104 114.554 0.268 0.000 2.812 201 T HA -0.083 4.267 4.350 0.001 0.000 0.264 201 T C 1.953 176.757 174.700 0.173 0.000 1.042 201 T CA 1.388 63.635 62.100 0.246 0.000 1.140 201 T CB -0.154 68.878 68.868 0.273 0.000 0.870 201 T HN 0.580 nan 8.240 nan 0.000 0.445 202 K N 0.935 121.417 120.400 0.138 0.000 2.044 202 K HA -0.244 4.076 4.320 0.001 0.000 0.210 202 K C 2.345 179.023 176.600 0.130 0.000 1.049 202 K CA 1.877 58.239 56.287 0.126 0.000 0.927 202 K CB -0.081 32.462 32.500 0.071 0.000 0.713 202 K HN 0.196 nan 8.250 nan 0.000 0.443 203 E N 0.518 120.767 120.200 0.082 0.000 2.072 203 E HA -0.127 4.223 4.350 0.001 0.000 0.191 203 E C 1.954 178.593 176.600 0.065 0.000 0.985 203 E CA 1.470 57.903 56.400 0.055 0.000 0.801 203 E CB -0.067 29.650 29.700 0.028 0.000 0.750 203 E HN 0.320 nan 8.360 nan 0.000 0.452 204 M N -0.750 118.907 119.600 0.094 0.000 2.117 204 M HA -0.158 4.323 4.480 0.001 0.000 0.262 204 M C 2.013 178.382 176.300 0.116 0.000 1.065 204 M CA 1.641 56.998 55.300 0.095 0.000 1.114 204 M CB -0.439 32.228 32.600 0.112 0.000 1.361 204 M HN 0.230 nan 8.290 nan 0.000 0.408 205 Y N 1.129 121.445 120.300 0.026 0.000 2.181 205 Y HA -0.262 4.289 4.550 0.000 0.000 0.288 205 Y C 2.260 178.167 175.900 0.012 0.000 1.146 205 Y CA 2.078 60.189 58.100 0.019 0.000 1.164 205 Y CB -0.321 38.147 38.460 0.013 0.000 0.982 205 Y HN 0.192 nan 8.280 nan 0.000 0.515 206 E N -0.100 120.064 120.200 -0.060 0.000 2.085 206 E HA -0.218 4.133 4.350 0.001 0.000 0.194 206 E C 2.147 178.665 176.600 -0.137 0.000 0.994 206 E CA 1.712 58.030 56.400 -0.137 0.000 0.801 206 E CB -0.191 29.492 29.700 -0.028 0.000 0.743 206 E HN 0.440 nan 8.360 nan 0.000 0.453 207 Q N -0.008 119.749 119.800 -0.071 0.000 2.084 207 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 207 Q C 2.291 178.245 176.000 -0.076 0.000 0.978 207 Q CA 1.436 57.206 55.803 -0.055 0.000 0.844 207 Q CB -0.451 28.276 28.738 -0.018 0.000 0.898 207 Q HN 0.310 nan 8.270 nan 0.000 0.426 208 R N 1.105 121.552 120.500 -0.090 0.000 2.091 208 R HA -0.134 4.207 4.340 0.001 0.000 0.238 208 R C 2.135 178.355 176.300 -0.133 0.000 1.136 208 R CA 1.657 57.707 56.100 -0.084 0.000 0.959 208 R CB -0.252 30.021 30.300 -0.046 0.000 0.856 208 R HN 0.410 nan 8.270 nan 0.000 0.437 209 I N -0.838 119.581 120.570 -0.251 0.000 3.883 209 I HA 0.123 4.294 4.170 0.001 0.000 0.326 209 I C 1.542 177.567 176.117 -0.153 0.000 1.283 209 I CA 0.417 61.576 61.300 -0.235 0.000 1.161 209 I CB 0.339 38.097 38.000 -0.404 0.000 1.012 209 I HN 0.026 nan 8.210 nan 0.000 0.421 210 S N 0.514 116.140 115.700 -0.124 0.000 2.428 210 S HA -0.091 4.379 4.470 0.001 0.000 0.230 210 S C 1.657 176.223 174.600 -0.057 0.000 1.014 210 S CA 0.666 58.817 58.200 -0.082 0.000 0.957 210 S CB -0.402 62.758 63.200 -0.066 0.000 0.784 210 S HN 0.692 nan 8.310 nan 0.000 0.499 211 Q N 0.916 120.684 119.800 -0.053 0.000 2.189 211 Q HA 0.447 4.788 4.340 0.001 0.000 0.221 211 Q C -0.190 175.790 176.000 -0.033 0.000 0.848 211 Q CA -0.257 55.524 55.803 -0.037 0.000 1.007 211 Q CB 0.359 29.080 28.738 -0.029 0.000 1.116 211 Q HN 0.811 nan 8.270 nan 0.000 0.481 212 I N -3.363 117.183 120.570 -0.039 0.000 2.740 212 I HA 0.518 4.689 4.170 0.001 0.000 0.303 212 I C -0.580 175.519 176.117 -0.029 0.000 1.044 212 I CA -1.514 59.767 61.300 -0.032 0.000 1.064 212 I CB 1.740 39.720 38.000 -0.032 0.000 1.249 212 I HN -0.216 nan 8.210 nan 0.000 0.433 213 R N 3.703 124.189 120.500 -0.023 0.000 2.343 213 R HA 0.247 4.588 4.340 0.001 0.000 0.326 213 R C -0.508 175.782 176.300 -0.017 0.000 1.055 213 R CA -0.307 55.781 56.100 -0.019 0.000 0.961 213 R CB 0.405 30.695 30.300 -0.017 0.000 0.978 213 R HN 0.541 nan 8.270 nan 0.000 0.443 214 K N 2.659 123.050 120.400 -0.015 0.000 2.202 214 K HA 0.169 4.489 4.320 0.001 0.000 0.264 214 K C 0.230 176.831 176.600 0.002 0.000 1.010 214 K CA -0.442 55.841 56.287 -0.006 0.000 0.940 214 K CB 0.681 33.179 32.500 -0.004 0.000 0.983 214 K HN 0.298 nan 8.250 nan 0.000 0.475 215 L N 2.552 123.783 121.223 0.012 0.000 2.483 215 L HA -0.038 4.303 4.340 0.001 0.000 0.275 215 L C 0.601 177.483 176.870 0.020 0.000 1.220 215 L CA -0.047 54.802 54.840 0.016 0.000 0.833 215 L CB 0.070 42.145 42.059 0.027 0.000 1.102 215 L HN 0.433 nan 8.230 nan 0.000 0.490 216 Q N 0.918 120.729 119.800 0.018 0.000 2.226 216 Q HA 0.311 4.652 4.340 0.001 0.000 0.256 216 Q C 0.755 176.771 176.000 0.027 0.000 0.962 216 Q CA -0.193 55.622 55.803 0.020 0.000 0.887 216 Q CB 1.740 30.486 28.738 0.013 0.000 1.282 216 Q HN 0.747 nan 8.270 nan 0.000 0.449 217 A N 2.292 125.130 122.820 0.029 0.000 1.948 217 A HA -0.261 4.060 4.320 0.001 0.000 0.220 217 A C 1.696 179.299 177.584 0.030 0.000 1.177 217 A CA 1.733 53.790 52.037 0.033 0.000 0.636 217 A CB -0.229 18.791 19.000 0.033 0.000 0.815 217 A HN 0.721 nan 8.150 nan 0.000 0.449 218 Q N 0.231 120.046 119.800 0.025 0.000 2.167 218 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 218 Q C 0.990 177.005 176.000 0.024 0.000 0.970 218 Q CA 1.472 57.289 55.803 0.023 0.000 0.855 218 Q CB -0.804 27.945 28.738 0.018 0.000 0.911 218 Q HN 0.635 nan 8.270 nan 0.000 0.438 219 D N 1.235 121.649 120.400 0.022 0.000 2.117 219 D HA -0.101 4.540 4.640 0.001 0.000 0.197 219 D C 2.028 178.346 176.300 0.031 0.000 0.987 219 D CA 0.836 54.848 54.000 0.021 0.000 0.829 219 D CB 0.022 40.831 40.800 0.015 0.000 0.961 219 D HN 0.212 nan 8.370 nan 0.000 0.460 220 I N 1.297 121.889 120.570 0.036 0.000 2.315 220 I HA -0.124 4.047 4.170 0.001 0.000 0.248 220 I C 2.540 178.684 176.117 0.046 0.000 1.117 220 I CA 0.457 61.784 61.300 0.044 0.000 1.404 220 I CB -1.489 36.540 38.000 0.048 0.000 1.071 220 I HN -0.132 nan 8.210 nan 0.000 0.419 221 A N 0.647 123.491 122.820 0.040 0.000 1.940 221 A HA -0.182 4.139 4.320 0.001 0.000 0.219 221 A C 2.184 179.796 177.584 0.047 0.000 1.176 221 A CA 1.414 53.475 52.037 0.040 0.000 0.631 221 A CB -0.419 18.601 19.000 0.033 0.000 0.814 221 A HN 0.347 nan 8.150 nan 0.000 0.446 222 E N -0.113 120.116 120.200 0.048 0.000 2.150 222 E HA -0.086 4.265 4.350 0.001 0.000 0.193 222 E C 2.329 178.985 176.600 0.093 0.000 0.985 222 E CA 1.129 57.564 56.400 0.058 0.000 0.814 222 E CB -0.560 29.163 29.700 0.039 0.000 0.752 222 E HN 0.587 nan 8.360 nan 0.000 0.466 223 A N 0.971 123.844 122.820 0.087 0.000 1.877 223 A HA -0.133 4.188 4.320 0.001 0.000 0.216 223 A C 2.614 180.281 177.584 0.139 0.000 1.186 223 A CA 1.436 53.550 52.037 0.129 0.000 0.620 223 A CB -0.702 18.354 19.000 0.093 0.000 0.822 223 A HN 0.131 nan 8.150 nan 0.000 0.443 224 V N 0.320 120.283 119.914 0.081 0.000 2.287 224 V HA -0.281 3.840 4.120 0.001 0.000 0.248 224 V C 2.686 178.806 176.094 0.044 0.000 1.053 224 V CA 2.327 64.657 62.300 0.051 0.000 1.027 224 V CB -0.852 30.993 31.823 0.036 0.000 0.646 224 V HN 0.638 nan 8.190 nan 0.000 0.447 225 R N -0.834 119.703 120.500 0.061 0.000 2.083 225 R HA -0.239 4.102 4.340 0.001 0.000 0.237 225 R C 2.440 178.780 176.300 0.067 0.000 1.137 225 R CA 2.368 58.501 56.100 0.055 0.000 0.951 225 R CB -0.572 29.765 30.300 0.063 0.000 0.851 225 R HN 0.633 nan 8.270 nan 0.000 0.434 226 Y N 0.703 121.006 120.300 0.004 0.000 2.128 226 Y HA -0.220 4.330 4.550 0.001 0.000 0.284 226 Y C 2.058 177.956 175.900 -0.003 0.000 1.154 226 Y CA 1.688 59.788 58.100 0.001 0.000 1.149 226 Y CB -0.630 37.831 38.460 0.001 0.000 0.976 226 Y HN 0.163 nan 8.280 nan 0.000 0.505 227 A N 0.185 122.837 122.820 -0.280 0.000 1.898 227 A HA -0.125 4.195 4.320 0.001 0.000 0.216 227 A C 2.299 179.733 177.584 -0.250 0.000 1.181 227 A CA 2.494 54.309 52.037 -0.369 0.000 0.620 227 A CB -1.552 17.371 19.000 -0.129 0.000 0.819 227 A HN 0.686 nan 8.150 nan 0.000 0.442 228 V N -2.162 117.674 119.914 -0.129 0.000 2.951 228 V HA -0.048 4.072 4.120 0.001 0.000 0.255 228 V C 2.002 178.050 176.094 -0.077 0.000 1.088 228 V CA 2.104 64.358 62.300 -0.078 0.000 1.109 228 V CB -1.331 30.475 31.823 -0.029 0.000 0.724 228 V HN 0.643 nan 8.190 nan 0.000 0.471 229 T N -1.696 112.801 114.554 -0.094 0.000 3.107 229 T HA 0.500 4.850 4.350 0.001 0.000 0.249 229 T C 0.954 175.594 174.700 -0.100 0.000 1.096 229 T CA 0.439 62.501 62.100 -0.063 0.000 1.012 229 T CB -0.253 68.604 68.868 -0.019 0.000 0.977 229 T HN 0.936 nan 8.240 nan 0.000 0.527 230 A N 3.626 126.324 122.820 -0.204 0.000 2.520 230 A HA 0.477 4.797 4.320 0.001 0.000 0.235 230 A C -1.767 175.715 177.584 -0.170 0.000 1.065 230 A CA -1.159 50.737 52.037 -0.234 0.000 0.764 230 A CB -0.294 18.482 19.000 -0.374 0.000 1.002 230 A HN 0.376 nan 8.150 nan 0.000 0.502 231 P HA -0.034 nan 4.420 nan 0.000 0.269 231 P C 0.709 177.878 177.300 -0.219 0.000 1.215 231 P CA 0.079 63.080 63.100 -0.166 0.000 0.780 231 P CB 0.286 31.864 31.700 -0.203 0.000 0.898 232 H N 2.647 121.644 119.070 -0.121 0.000 2.422 232 H HA -0.188 4.368 4.556 0.001 0.000 0.298 232 H C 1.623 176.909 175.328 -0.071 0.000 1.098 232 H CA 1.754 57.759 56.048 -0.073 0.000 1.315 232 H CB -0.043 29.716 29.762 -0.005 0.000 1.382 232 H HN 0.571 nan 8.280 nan 0.000 0.523 233 H N -0.848 118.166 119.070 -0.094 0.000 2.559 233 H HA 0.227 4.784 4.556 0.001 0.000 0.273 233 H C 0.126 175.375 175.328 -0.131 0.000 1.000 233 H CA 0.586 56.558 56.048 -0.126 0.000 1.195 233 H CB -0.138 29.607 29.762 -0.028 0.000 1.368 233 H HN 0.273 nan 8.280 nan 0.000 0.592 234 A N 1.420 123.962 122.820 -0.463 0.000 2.287 234 A HA 0.443 4.764 4.320 0.001 0.000 0.317 234 A C -0.407 177.042 177.584 -0.225 0.000 1.220 234 A CA -0.588 51.273 52.037 -0.293 0.000 0.835 234 A CB 0.933 19.731 19.000 -0.337 0.000 1.180 234 A HN 0.279 nan 8.150 nan 0.000 0.500 235 T N 2.675 117.144 114.554 -0.142 0.000 2.801 235 T HA 0.343 4.694 4.350 0.001 0.000 0.306 235 T C -0.083 174.593 174.700 -0.039 0.000 1.020 235 T CA -0.188 61.854 62.100 -0.098 0.000 0.948 235 T CB 0.689 69.513 68.868 -0.073 0.000 0.962 235 T HN 0.393 nan 8.240 nan 0.000 0.465 236 V N 4.821 124.696 119.914 -0.064 0.000 2.302 236 V HA 0.054 4.174 4.120 0.001 0.000 0.244 236 V C 1.451 177.565 176.094 0.033 0.000 1.160 236 V CA -0.046 62.244 62.300 -0.017 0.000 1.127 236 V CB -0.693 31.078 31.823 -0.088 0.000 1.253 236 V HN 0.881 nan 8.190 nan 0.000 0.496 237 H N 2.993 122.047 119.070 -0.027 0.000 2.428 237 H HA 0.138 4.695 4.556 0.001 0.000 0.296 237 H C 0.764 176.081 175.328 -0.017 0.000 1.062 237 H CA 1.382 57.412 56.048 -0.030 0.000 1.350 237 H CB 0.523 30.264 29.762 -0.036 0.000 1.403 237 H HN 0.668 nan 8.280 nan 0.000 0.533 238 E N -0.058 120.094 120.200 -0.080 0.000 2.290 238 E HA 0.363 4.714 4.350 0.001 0.000 0.274 238 E C -1.219 175.390 176.600 0.014 0.000 0.889 238 E CA -0.519 55.815 56.400 -0.109 0.000 0.760 238 E CB 2.332 31.972 29.700 -0.099 0.000 1.206 238 E HN 0.174 nan 8.360 nan 0.000 0.419 239 I N 3.456 124.044 120.570 0.030 0.000 2.410 239 I HA 0.298 4.469 4.170 0.001 0.000 0.286 239 I C -1.066 175.147 176.117 0.160 0.000 1.009 239 I CA -0.821 60.541 61.300 0.103 0.000 1.111 239 I CB 1.094 39.163 38.000 0.115 0.000 1.262 239 I HN 0.399 nan 8.210 nan 0.000 0.443 240 F N 8.616 128.555 119.950 -0.020 0.000 2.332 240 F HA 0.587 5.114 4.527 0.001 0.000 0.368 240 F C -0.540 175.252 175.800 -0.014 0.000 1.110 240 F CA -1.693 56.291 58.000 -0.026 0.000 1.087 240 F CB 0.607 39.588 39.000 -0.032 0.000 1.235 240 F HN 0.195 nan 8.300 nan 0.000 0.470 241 I N 6.725 127.403 120.570 0.181 0.000 2.362 241 I HA 0.484 4.655 4.170 0.001 0.000 0.289 241 I C -0.174 175.904 176.117 -0.064 0.000 0.994 241 I CA -0.644 60.651 61.300 -0.009 0.000 1.158 241 I CB 1.494 39.515 38.000 0.036 0.000 1.315 241 I HN 0.391 nan 8.210 nan 0.000 0.451 242 R N 5.586 125.974 120.500 -0.187 0.000 2.664 242 R HA 0.546 4.887 4.340 0.001 0.000 0.286 242 R C -2.621 173.628 176.300 -0.085 0.000 0.967 242 R CA -1.881 54.121 56.100 -0.162 0.000 0.933 242 R CB 1.458 31.581 30.300 -0.295 0.000 1.146 242 R HN 0.274 nan 8.270 nan 0.000 0.468 243 P HA 0.057 nan 4.420 nan 0.000 0.271 243 P C 0.151 177.422 177.300 -0.048 0.000 1.226 243 P CA 0.021 63.101 63.100 -0.033 0.000 0.765 243 P CB 0.753 32.445 31.700 -0.014 0.000 0.835 244 T N 0.251 114.777 114.554 -0.047 0.000 2.849 244 T HA -0.134 4.217 4.350 0.001 0.000 0.270 244 T C 0.899 175.577 174.700 -0.037 0.000 1.066 244 T CA 1.458 63.529 62.100 -0.047 0.000 1.130 244 T CB -0.454 68.390 68.868 -0.041 0.000 0.864 244 T HN 0.449 nan 8.240 nan 0.000 0.481 245 D N 0.776 121.159 120.400 -0.030 0.000 2.363 245 D HA 0.022 4.663 4.640 0.001 0.000 0.220 245 D C 0.947 177.234 176.300 -0.021 0.000 0.994 245 D CA 0.466 54.452 54.000 -0.024 0.000 0.890 245 D CB 0.013 40.800 40.800 -0.022 0.000 0.906 245 D HN 0.452 nan 8.370 nan 0.000 0.530 246 Q N 1.230 121.017 119.800 -0.023 0.000 2.372 246 Q HA 0.296 4.637 4.340 0.001 0.000 0.259 246 Q C -0.313 175.679 176.000 -0.013 0.000 0.993 246 Q CA -0.425 55.370 55.803 -0.013 0.000 0.854 246 Q CB 1.449 30.185 28.738 -0.004 0.000 1.231 246 Q HN -0.182 nan 8.270 nan 0.000 0.462 247 V N 0.000 119.911 119.914 -0.004 0.000 2.409 247 V HA 0.000 4.121 4.120 0.001 0.000 0.244 247 V CA 0.000 62.300 62.300 0.001 0.000 1.235 247 V CB 0.000 31.826 31.823 0.006 0.000 1.184 247 V HN 0.000 nan 8.190 nan 0.000 0.556