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 2rce_1_E DATA FIRST_RESID 37 DATA SEQUENCE FDSTDETPAS YNLAVRRAAP AVVNVYNRGL NTXXXXQLEI RTLGSGVIMD DATA SEQUENCE QRGYIITNKH VINDADQIIV ALQDGRVFEA LLVGSDSLTD LAVLKINATG DATA SEQUENCE GLPTIPINAR RVPHIGDVVL AIGNPYNLGQ TITQGIISAT GRIXXXXXXX DATA SEQUENCE XNFLQTDASI NHGNXGGALV NSLGELMGIN TLSFDKSNDG ETPEGIGFAI DATA SEQUENCE PFQLATKIMD KLIRD 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 37 F HA 0.000 nan 4.527 nan 0.000 0.279 37 F C 0.000 175.798 175.800 -0.003 0.000 0.967 37 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 37 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 38 D N 1.377 121.827 120.400 0.082 0.000 2.381 38 D HA 0.477 5.118 4.640 0.000 0.000 0.235 38 D C 0.128 176.512 176.300 0.141 0.000 1.068 38 D CA -0.109 53.900 54.000 0.015 0.000 0.832 38 D CB 1.906 42.704 40.800 -0.003 0.000 1.101 38 D HN 0.708 nan 8.370 nan 0.000 0.515 39 S N 1.129 116.921 115.700 0.153 0.000 2.568 39 S HA 0.030 4.500 4.470 0.000 0.000 0.232 39 S C 1.515 176.160 174.600 0.076 0.000 0.975 39 S CA -0.367 57.931 58.200 0.164 0.000 0.949 39 S CB 0.195 63.548 63.200 0.254 0.000 0.829 39 S HN 0.387 nan 8.310 nan 0.000 0.479 40 T N 3.069 117.647 114.554 0.042 0.000 2.653 40 T HA -0.148 4.202 4.350 0.000 0.000 0.268 40 T C 0.891 175.603 174.700 0.020 0.000 1.035 40 T CA 2.068 64.180 62.100 0.019 0.000 1.154 40 T CB -0.418 68.453 68.868 0.005 0.000 0.862 40 T HN 0.476 nan 8.240 nan 0.000 0.441 41 D N 0.734 121.148 120.400 0.024 0.000 2.349 41 D HA 0.145 4.785 4.640 0.000 0.000 0.214 41 D C 0.602 176.912 176.300 0.018 0.000 1.063 41 D CA 0.120 54.131 54.000 0.017 0.000 0.847 41 D CB 0.122 40.931 40.800 0.015 0.000 0.933 41 D HN 0.551 nan 8.370 nan 0.000 0.513 42 E N 0.217 120.433 120.200 0.027 0.000 2.349 42 E HA 0.274 4.624 4.350 0.000 0.000 0.262 42 E C -0.244 176.362 176.600 0.009 0.000 1.088 42 E CA 0.024 56.436 56.400 0.020 0.000 0.899 42 E CB 1.058 30.776 29.700 0.032 0.000 1.044 42 E HN -0.180 nan 8.360 nan 0.000 0.420 43 T N 3.367 117.919 114.554 -0.003 0.000 2.772 43 T HA 0.327 4.678 4.350 0.000 0.000 0.288 43 T C -2.228 172.457 174.700 -0.025 0.000 0.994 43 T CA -1.466 60.626 62.100 -0.014 0.000 0.951 43 T CB 0.922 69.778 68.868 -0.020 0.000 0.933 43 T HN 0.253 nan 8.240 nan 0.000 0.447 44 P HA 0.400 nan 4.420 nan 0.000 0.267 44 P C -0.401 176.853 177.300 -0.075 0.000 1.205 44 P CA -0.529 62.547 63.100 -0.040 0.000 0.765 44 P CB 0.276 31.959 31.700 -0.028 0.000 0.828 45 A N 2.354 125.117 122.820 -0.095 0.000 2.546 45 A HA 0.409 4.729 4.320 0.000 0.000 0.243 45 A C 0.493 177.933 177.584 -0.239 0.000 1.063 45 A CA 0.573 52.509 52.037 -0.168 0.000 0.757 45 A CB -0.334 18.576 19.000 -0.150 0.000 0.991 45 A HN 0.511 nan 8.150 nan 0.000 0.503 46 S N 1.018 116.487 115.700 -0.385 0.000 2.543 46 S HA 0.549 5.019 4.470 0.000 0.000 0.274 46 S C -0.989 173.293 174.600 -0.530 0.000 1.149 46 S CA -0.511 57.473 58.200 -0.359 0.000 0.866 46 S CB 0.617 63.726 63.200 -0.152 0.000 1.111 46 S HN 0.556 nan 8.310 nan 0.000 0.457 47 Y N 2.992 123.293 120.300 0.002 0.000 2.720 47 Y HA 0.378 4.928 4.550 0.000 0.000 0.277 47 Y C 1.948 177.848 175.900 0.001 0.000 1.144 47 Y CA -0.456 57.645 58.100 0.001 0.000 1.221 47 Y CB 0.103 38.563 38.460 0.000 0.000 1.163 47 Y HN 0.711 nan 8.280 nan 0.000 0.537 48 N N 0.825 119.565 118.700 0.066 0.000 2.223 48 N HA -0.181 4.560 4.740 0.000 0.000 0.185 48 N C 1.904 177.442 175.510 0.045 0.000 1.016 48 N CA 0.951 54.030 53.050 0.048 0.000 0.863 48 N CB 0.086 38.583 38.487 0.016 0.000 0.983 48 N HN 0.445 nan 8.380 nan 0.000 0.429 49 L N 1.645 122.893 121.223 0.042 0.000 2.012 49 L HA -0.094 4.246 4.340 0.000 0.000 0.210 49 L C 2.406 179.302 176.870 0.043 0.000 1.073 49 L CA 2.029 56.890 54.840 0.036 0.000 0.748 49 L CB -1.076 41.002 42.059 0.032 0.000 0.891 49 L HN 0.170 nan 8.230 nan 0.000 0.431 50 A N -1.294 121.566 122.820 0.068 0.000 1.933 50 A HA -0.145 4.175 4.320 0.000 0.000 0.218 50 A C 2.280 179.885 177.584 0.036 0.000 1.175 50 A CA 1.965 54.032 52.037 0.050 0.000 0.628 50 A CB -1.098 17.941 19.000 0.065 0.000 0.814 50 A HN 0.331 nan 8.150 nan 0.000 0.444 51 V N 0.108 120.052 119.914 0.050 0.000 2.261 51 V HA -0.289 3.831 4.120 0.000 0.000 0.246 51 V C 2.639 178.748 176.094 0.026 0.000 1.047 51 V CA 2.319 64.641 62.300 0.037 0.000 1.015 51 V CB -0.812 31.039 31.823 0.046 0.000 0.642 51 V HN 0.552 nan 8.190 nan 0.000 0.446 52 R N -0.369 120.147 120.500 0.026 0.000 2.105 52 R HA -0.146 4.194 4.340 0.000 0.000 0.239 52 R C 2.490 178.798 176.300 0.015 0.000 1.135 52 R CA 1.457 57.569 56.100 0.019 0.000 0.967 52 R CB -0.343 29.967 30.300 0.018 0.000 0.861 52 R HN 0.494 nan 8.270 nan 0.000 0.442 53 R N -0.222 120.286 120.500 0.013 0.000 2.073 53 R HA 0.012 4.352 4.340 0.000 0.000 0.229 53 R C 2.102 178.402 176.300 0.001 0.000 1.120 53 R CA 1.373 57.477 56.100 0.005 0.000 0.967 53 R CB -0.024 30.277 30.300 0.002 0.000 0.862 53 R HN 0.185 nan 8.270 nan 0.000 0.436 54 A N 0.337 123.158 122.820 0.001 0.000 1.963 54 A HA 0.263 4.583 4.320 0.000 0.000 0.207 54 A C 2.165 179.750 177.584 0.002 0.000 1.243 54 A CA 0.604 52.638 52.037 -0.005 0.000 0.728 54 A CB -0.245 18.748 19.000 -0.013 0.000 0.895 54 A HN 0.277 nan 8.150 nan 0.000 0.467 55 A N 0.884 123.709 122.820 0.009 0.000 1.940 55 A HA -0.042 4.278 4.320 0.000 0.000 0.219 55 A C -0.001 177.593 177.584 0.016 0.000 1.176 55 A CA 1.992 54.036 52.037 0.012 0.000 0.631 55 A CB -1.688 17.322 19.000 0.017 0.000 0.814 55 A HN 0.425 nan 8.150 nan 0.000 0.446 56 P HA -0.087 nan 4.420 nan 0.000 0.221 56 P C 1.262 178.578 177.300 0.026 0.000 1.145 56 P CA 1.676 64.791 63.100 0.024 0.000 0.795 56 P CB -0.035 31.678 31.700 0.022 0.000 0.775 57 A N -1.323 121.508 122.820 0.018 0.000 2.218 57 A HA 0.120 4.440 4.320 0.000 0.000 0.209 57 A C 0.801 178.395 177.584 0.016 0.000 1.168 57 A CA 0.302 52.349 52.037 0.016 0.000 0.804 57 A CB -0.395 18.611 19.000 0.009 0.000 0.834 57 A HN 0.017 nan 8.150 nan 0.000 0.482 58 V N 1.716 121.638 119.914 0.014 0.000 2.407 58 V HA 0.408 4.528 4.120 0.000 0.000 0.278 58 V C 0.173 176.275 176.094 0.013 0.000 1.037 58 V CA -0.440 61.866 62.300 0.009 0.000 0.900 58 V CB 0.978 32.802 31.823 0.001 0.000 0.983 58 V HN 0.338 nan 8.190 nan 0.000 0.459 59 V N 2.528 122.447 119.914 0.008 0.000 2.881 59 V HA 0.695 4.816 4.120 0.000 0.000 0.316 59 V C -0.246 175.830 176.094 -0.029 0.000 1.070 59 V CA -1.070 61.239 62.300 0.017 0.000 0.976 59 V CB 2.096 33.945 31.823 0.043 0.000 1.038 59 V HN 0.720 nan 8.190 nan 0.000 0.446 60 N N 1.678 120.357 118.700 -0.035 0.000 2.444 60 N HA 0.526 5.266 4.740 0.000 0.000 0.271 60 N C -0.692 174.654 175.510 -0.272 0.000 1.069 60 N CA -0.213 52.725 53.050 -0.187 0.000 0.965 60 N CB 1.631 40.028 38.487 -0.149 0.000 1.092 60 N HN 0.660 nan 8.380 nan 0.000 0.476 61 V N 3.349 123.030 119.914 -0.389 0.000 2.398 61 V HA 0.342 4.463 4.120 0.000 0.000 0.286 61 V C -0.863 174.972 176.094 -0.433 0.000 1.026 61 V CA -0.665 61.478 62.300 -0.261 0.000 0.868 61 V CB 0.227 31.978 31.823 -0.120 0.000 0.982 61 V HN 0.475 nan 8.190 nan 0.000 0.443 62 Y N 3.022 123.332 120.300 0.017 0.000 2.328 62 Y HA 0.407 4.957 4.550 0.000 0.000 0.336 62 Y C 0.537 176.451 175.900 0.022 0.000 0.960 62 Y CA -0.720 57.390 58.100 0.017 0.000 1.134 62 Y CB 1.269 39.739 38.460 0.018 0.000 1.166 62 Y HN 0.567 nan 8.280 nan 0.000 0.464 63 N N 4.541 123.326 118.700 0.142 0.000 2.415 63 N HA 0.189 4.929 4.740 0.000 0.000 0.246 63 N C -0.812 174.763 175.510 0.109 0.000 1.078 63 N CA -0.197 52.913 53.050 0.101 0.000 0.942 63 N CB 0.324 38.854 38.487 0.071 0.000 1.140 63 N HN 0.726 nan 8.380 nan 0.000 0.501 64 R N 1.552 122.108 120.500 0.093 0.000 2.407 64 R HA 0.610 4.951 4.340 0.000 0.000 0.303 64 R C 0.061 176.392 176.300 0.051 0.000 0.981 64 R CA -0.798 55.344 56.100 0.071 0.000 0.905 64 R CB 1.561 31.896 30.300 0.057 0.000 1.099 64 R HN 0.536 nan 8.270 nan 0.000 0.459 65 G N 2.442 111.268 108.800 0.043 0.000 2.519 65 G HA2 0.476 4.436 3.960 0.000 0.000 0.307 65 G HA3 0.476 4.436 3.960 0.000 0.000 0.307 65 G C -0.897 174.019 174.900 0.026 0.000 1.266 65 G CA -0.779 44.341 45.100 0.034 0.000 0.970 65 G HN 0.348 nan 8.290 nan 0.000 0.481 66 L N 1.415 122.650 121.223 0.021 0.000 2.417 66 L HA 0.315 4.655 4.340 0.000 0.000 0.268 66 L C 0.632 177.511 176.870 0.015 0.000 1.158 66 L CA -0.540 54.310 54.840 0.016 0.000 0.819 66 L CB 0.987 43.054 42.059 0.013 0.000 1.112 66 L HN 0.512 nan 8.230 nan 0.000 0.458 67 N N -0.206 118.501 118.700 0.012 0.000 3.369 67 N HA 0.314 5.054 4.740 0.000 0.000 0.362 67 N C -0.458 175.057 175.510 0.008 0.000 1.523 67 N CA -0.476 52.580 53.050 0.011 0.000 0.684 67 N CB 1.268 39.761 38.487 0.011 0.000 1.796 67 N HN 0.538 nan 8.380 nan 0.000 0.641 74 L N 1.878 123.102 121.223 0.001 0.000 2.410 74 L HA 0.220 4.560 4.340 0.000 0.000 0.273 74 L C 0.082 176.954 176.870 0.003 0.000 1.144 74 L CA 0.647 55.490 54.840 0.005 0.000 0.863 74 L CB 0.336 42.398 42.059 0.004 0.000 1.140 74 L HN 0.443 nan 8.230 nan 0.000 0.463 75 E N 3.234 123.442 120.200 0.013 0.000 2.221 75 E HA 0.451 4.801 4.350 0.000 0.000 0.268 75 E C -0.782 175.839 176.600 0.035 0.000 0.933 75 E CA -0.971 55.440 56.400 0.018 0.000 0.809 75 E CB 2.427 32.140 29.700 0.022 0.000 1.190 75 E HN 0.419 nan 8.360 nan 0.000 0.406 76 I N 3.286 123.882 120.570 0.044 0.000 2.452 76 I HA 0.033 4.203 4.170 0.000 0.000 0.287 76 I C 1.483 177.656 176.117 0.093 0.000 1.079 76 I CA 0.035 61.389 61.300 0.090 0.000 1.387 76 I CB 0.326 38.400 38.000 0.124 0.000 1.404 76 I HN 0.371 nan 8.210 nan 0.000 0.522 77 R N 3.453 124.010 120.500 0.096 0.000 2.056 77 R HA 0.223 4.564 4.340 0.000 0.000 0.215 77 R C 0.259 176.620 176.300 0.102 0.000 1.205 77 R CA 0.820 56.970 56.100 0.083 0.000 1.020 77 R CB -0.104 30.237 30.300 0.068 0.000 0.911 77 R HN 0.505 nan 8.270 nan 0.000 0.451 78 T N 2.432 117.047 114.554 0.103 0.000 2.912 78 T HA 0.619 4.969 4.350 0.000 0.000 0.288 78 T C -0.389 174.351 174.700 0.066 0.000 1.030 78 T CA -0.788 61.374 62.100 0.103 0.000 1.020 78 T CB 2.001 70.921 68.868 0.087 0.000 1.056 78 T HN 0.124 nan 8.240 nan 0.000 0.480 79 L N -0.944 120.276 121.223 -0.005 0.000 2.388 79 L HA 1.056 5.397 4.340 0.000 0.000 0.264 79 L C -0.104 176.615 176.870 -0.252 0.000 0.998 79 L CA -0.454 54.303 54.840 -0.139 0.000 0.817 79 L CB 1.765 43.754 42.059 -0.117 0.000 1.338 79 L HN 0.864 nan 8.230 nan 0.000 0.414 80 G N 0.391 109.026 108.800 -0.276 0.000 2.871 80 G HA2 0.781 4.742 3.960 0.000 0.000 0.282 80 G HA3 0.781 4.742 3.960 0.000 0.000 0.282 80 G C -1.439 173.322 174.900 -0.232 0.000 1.212 80 G CA -0.376 44.578 45.100 -0.244 0.000 0.812 80 G HN 0.763 nan 8.290 nan 0.000 0.547 81 S N -2.062 113.546 115.700 -0.153 0.000 2.709 81 S HA 0.929 5.399 4.470 0.000 0.000 0.302 81 S C -0.202 174.357 174.600 -0.068 0.000 1.127 81 S CA -0.076 58.054 58.200 -0.116 0.000 0.905 81 S CB 1.850 64.997 63.200 -0.088 0.000 1.151 81 S HN 1.528 nan 8.310 nan 0.000 0.510 82 G N -0.402 108.373 108.800 -0.042 0.000 2.660 82 G HA2 0.598 4.558 3.960 0.000 0.000 0.290 82 G HA3 0.598 4.558 3.960 0.000 0.000 0.290 82 G C -2.105 172.796 174.900 0.000 0.000 1.432 82 G CA -0.508 44.584 45.100 -0.013 0.000 0.807 82 G HN 0.636 nan 8.290 nan 0.000 0.485 83 V N 1.082 121.004 119.914 0.013 0.000 2.483 83 V HA 0.379 4.500 4.120 0.000 0.000 0.297 83 V C -0.007 176.101 176.094 0.024 0.000 1.027 83 V CA -0.568 61.742 62.300 0.017 0.000 0.855 83 V CB 1.478 33.313 31.823 0.021 0.000 0.995 83 V HN 0.666 nan 8.190 nan 0.000 0.424 84 I N 5.840 126.422 120.570 0.019 0.000 2.517 84 I HA 0.103 4.274 4.170 0.000 0.000 0.285 84 I C 1.136 177.269 176.117 0.027 0.000 1.106 84 I CA 0.101 61.412 61.300 0.019 0.000 1.402 84 I CB 0.894 38.897 38.000 0.004 0.000 1.399 84 I HN 0.599 nan 8.210 nan 0.000 0.535 85 M N 3.943 123.571 119.600 0.047 0.000 2.545 85 M HA 0.132 4.612 4.480 0.000 0.000 0.264 85 M C 0.171 176.501 176.300 0.050 0.000 1.155 85 M CA 0.851 56.182 55.300 0.051 0.000 1.162 85 M CB -0.977 31.663 32.600 0.067 0.000 1.330 85 M HN 0.705 nan 8.290 nan 0.000 0.479 86 D N -2.380 118.059 120.400 0.065 0.000 2.677 86 D HA 0.167 4.807 4.640 0.000 0.000 0.298 86 D C 0.292 176.614 176.300 0.035 0.000 1.250 86 D CA -0.537 53.497 54.000 0.056 0.000 0.888 86 D CB 0.622 41.469 40.800 0.079 0.000 1.397 86 D HN -0.281 nan 8.370 nan 0.000 0.461 87 Q N -0.395 119.420 119.800 0.024 0.000 2.291 87 Q HA 0.014 4.354 4.340 0.000 0.000 0.205 87 Q C 1.598 177.582 176.000 -0.026 0.000 0.970 87 Q CA 0.947 56.747 55.803 -0.004 0.000 0.876 87 Q CB -0.164 28.574 28.738 0.000 0.000 0.935 87 Q HN 0.498 nan 8.270 nan 0.000 0.455 88 R N -0.730 119.775 120.500 0.008 0.000 2.189 88 R HA -0.033 4.307 4.340 0.000 0.000 0.223 88 R C 1.111 177.275 176.300 -0.226 0.000 1.092 88 R CA 0.813 56.885 56.100 -0.046 0.000 0.989 88 R CB 0.073 30.442 30.300 0.115 0.000 0.876 88 R HN 0.335 nan 8.270 nan 0.000 0.457 89 G N -0.425 108.261 108.800 -0.190 0.000 2.145 89 G HA2 -0.244 3.716 3.960 0.000 0.000 0.176 89 G HA3 -0.244 3.716 3.960 0.000 0.000 0.176 89 G C -0.578 174.136 174.900 -0.310 0.000 1.013 89 G CA -0.654 44.283 45.100 -0.272 0.000 0.689 89 G HN 0.201 nan 8.290 nan 0.000 0.506 90 Y N -0.004 120.266 120.300 -0.051 0.000 2.336 90 Y HA 0.650 5.200 4.550 0.000 0.000 0.335 90 Y C 1.123 177.007 175.900 -0.027 0.000 1.046 90 Y CA -0.490 57.589 58.100 -0.035 0.000 1.198 90 Y CB 0.818 39.264 38.460 -0.024 0.000 1.182 90 Y HN 0.166 nan 8.280 nan 0.000 0.502 91 I N 5.065 125.710 120.570 0.126 0.000 2.465 91 I HA 0.357 4.528 4.170 0.000 0.000 0.291 91 I C -0.599 175.560 176.117 0.071 0.000 1.014 91 I CA -0.700 60.640 61.300 0.068 0.000 1.093 91 I CB 1.702 39.718 38.000 0.027 0.000 1.267 91 I HN 0.420 nan 8.210 nan 0.000 0.431 92 I N 4.893 125.495 120.570 0.053 0.000 2.428 92 I HA 0.348 4.518 4.170 0.000 0.000 0.289 92 I C 0.448 176.582 176.117 0.028 0.000 1.019 92 I CA 0.293 61.617 61.300 0.041 0.000 1.351 92 I CB 1.673 39.696 38.000 0.039 0.000 1.412 92 I HN 0.622 nan 8.210 nan 0.000 0.513 93 T N 4.658 119.225 114.554 0.022 0.000 2.590 93 T HA 0.250 4.600 4.350 0.000 0.000 0.282 93 T C -1.092 173.617 174.700 0.015 0.000 0.989 93 T CA -0.687 61.420 62.100 0.012 0.000 1.091 93 T CB 1.599 70.468 68.868 0.002 0.000 1.460 93 T HN 0.584 nan 8.240 nan 0.000 0.499 94 N N 1.273 119.980 118.700 0.012 0.000 2.421 94 N HA 0.259 4.999 4.740 0.000 0.000 0.285 94 N C 0.723 176.234 175.510 0.002 0.000 1.027 94 N CA -0.235 52.828 53.050 0.022 0.000 0.918 94 N CB 1.767 40.281 38.487 0.045 0.000 1.152 94 N HN 0.614 nan 8.380 nan 0.000 0.485 95 K N 2.356 122.729 120.400 -0.045 0.000 2.103 95 K HA -0.156 4.164 4.320 0.000 0.000 0.207 95 K C 1.109 177.650 176.600 -0.098 0.000 1.048 95 K CA 1.331 57.557 56.287 -0.102 0.000 0.930 95 K CB 0.030 32.421 32.500 -0.182 0.000 0.716 95 K HN 0.579 nan 8.250 nan 0.000 0.444 96 H N -0.367 118.715 119.070 0.020 0.000 2.457 96 H HA -0.062 4.494 4.556 0.000 0.000 0.294 96 H C 2.104 177.442 175.328 0.017 0.000 1.064 96 H CA 1.170 57.230 56.048 0.021 0.000 1.330 96 H CB 0.114 29.892 29.762 0.027 0.000 1.395 96 H HN 0.038 nan 8.280 nan 0.000 0.541 97 V N 1.479 121.458 119.914 0.107 0.000 2.379 97 V HA -0.190 3.930 4.120 0.000 0.000 0.245 97 V C 2.220 178.337 176.094 0.039 0.000 1.044 97 V CA 1.656 63.984 62.300 0.046 0.000 1.036 97 V CB -0.319 31.499 31.823 -0.008 0.000 0.664 97 V HN 0.333 nan 8.190 nan 0.000 0.453 98 I N -2.369 118.220 120.570 0.032 0.000 3.728 98 I HA 0.229 4.399 4.170 0.000 0.000 0.307 98 I C 0.668 176.805 176.117 0.033 0.000 1.276 98 I CA -0.470 60.848 61.300 0.030 0.000 1.285 98 I CB -0.963 37.050 38.000 0.021 0.000 1.038 98 I HN 0.021 nan 8.210 nan 0.000 0.445 99 N N 3.077 121.801 118.700 0.039 0.000 2.294 99 N HA -0.126 4.615 4.740 0.000 0.000 0.263 99 N C 0.267 175.804 175.510 0.045 0.000 1.281 99 N CA 1.102 54.177 53.050 0.041 0.000 0.846 99 N CB -0.225 38.303 38.487 0.069 0.000 1.061 99 N HN 0.325 nan 8.380 nan 0.000 0.478 100 D N -0.667 119.754 120.400 0.035 0.000 2.723 100 D HA -0.203 4.438 4.640 0.000 0.000 0.236 100 D C -0.877 175.445 176.300 0.036 0.000 1.138 100 D CA 0.929 54.949 54.000 0.034 0.000 0.676 100 D CB -0.662 40.160 40.800 0.037 0.000 1.069 100 D HN 0.639 nan 8.370 nan 0.000 0.430 101 A N 0.035 122.877 122.820 0.036 0.000 2.310 101 A HA 0.431 4.751 4.320 0.000 0.000 0.299 101 A C 1.120 178.725 177.584 0.034 0.000 1.147 101 A CA -0.380 51.681 52.037 0.040 0.000 0.818 101 A CB 0.885 19.912 19.000 0.045 0.000 1.096 101 A HN 0.201 nan 8.150 nan 0.000 0.495 102 D N -0.140 120.281 120.400 0.035 0.000 2.249 102 D HA 0.010 4.650 4.640 0.000 0.000 0.205 102 D C 0.361 176.680 176.300 0.032 0.000 0.962 102 D CA 1.213 55.230 54.000 0.029 0.000 0.860 102 D CB 0.488 41.304 40.800 0.026 0.000 0.955 102 D HN 0.657 nan 8.370 nan 0.000 0.505 103 Q N 0.418 120.242 119.800 0.039 0.000 2.327 103 Q HA 0.347 4.687 4.340 0.000 0.000 0.265 103 Q C -1.810 174.226 176.000 0.060 0.000 0.993 103 Q CA -0.396 55.434 55.803 0.044 0.000 0.885 103 Q CB 1.870 30.631 28.738 0.038 0.000 1.379 103 Q HN -0.044 nan 8.270 nan 0.000 0.408 104 I N 4.482 125.090 120.570 0.063 0.000 2.339 104 I HA 0.391 4.561 4.170 0.000 0.000 0.290 104 I C -0.305 175.873 176.117 0.101 0.000 0.994 104 I CA -0.725 60.623 61.300 0.080 0.000 1.191 104 I CB 1.172 39.209 38.000 0.061 0.000 1.343 104 I HN 0.454 nan 8.210 nan 0.000 0.458 105 I N 7.037 127.695 120.570 0.147 0.000 2.412 105 I HA 0.407 4.577 4.170 0.000 0.000 0.296 105 I C -0.153 176.102 176.117 0.229 0.000 0.987 105 I CA -0.739 60.669 61.300 0.180 0.000 1.180 105 I CB 1.962 40.062 38.000 0.167 0.000 1.340 105 I HN 0.157 nan 8.210 nan 0.000 0.455 106 V N 5.371 125.411 119.914 0.210 0.000 2.409 106 V HA 0.664 4.784 4.120 0.000 0.000 0.291 106 V C 0.161 176.393 176.094 0.229 0.000 1.020 106 V CA -0.623 61.798 62.300 0.202 0.000 0.848 106 V CB 1.689 33.617 31.823 0.175 0.000 0.990 106 V HN 0.868 nan 8.190 nan 0.000 0.430 107 A N 5.945 128.897 122.820 0.221 0.000 2.303 107 A HA 0.874 5.195 4.320 0.000 0.000 0.320 107 A C -0.959 176.709 177.584 0.141 0.000 1.192 107 A CA -0.442 51.705 52.037 0.183 0.000 0.821 107 A CB 0.826 19.975 19.000 0.248 0.000 1.188 107 A HN 0.662 nan 8.150 nan 0.000 0.492 108 L N 1.270 122.570 121.223 0.129 0.000 2.399 108 L HA 0.339 4.679 4.340 0.000 0.000 0.265 108 L C 1.450 178.365 176.870 0.075 0.000 1.089 108 L CA -0.050 54.857 54.840 0.112 0.000 0.802 108 L CB 0.785 42.935 42.059 0.152 0.000 1.180 108 L HN 0.717 nan 8.230 nan 0.000 0.454 109 Q N 0.666 120.502 119.800 0.061 0.000 2.369 109 Q HA -0.122 4.219 4.340 0.000 0.000 0.206 109 Q C 0.995 177.019 176.000 0.039 0.000 0.963 109 Q CA 0.835 56.666 55.803 0.046 0.000 0.894 109 Q CB -0.341 28.420 28.738 0.038 0.000 0.965 109 Q HN 0.794 nan 8.270 nan 0.000 0.475 110 D N -0.977 119.450 120.400 0.044 0.000 2.363 110 D HA 0.030 4.671 4.640 0.000 0.000 0.226 110 D C 1.152 177.464 176.300 0.021 0.000 1.020 110 D CA 0.904 54.925 54.000 0.035 0.000 0.892 110 D CB -0.052 40.775 40.800 0.044 0.000 0.900 110 D HN 0.253 nan 8.370 nan 0.000 0.531 111 G N -0.070 108.741 108.800 0.017 0.000 2.195 111 G HA2 -0.274 3.686 3.960 0.000 0.000 0.224 111 G HA3 -0.274 3.686 3.960 0.000 0.000 0.224 111 G C 0.291 175.161 174.900 -0.051 0.000 0.990 111 G CA -0.212 44.882 45.100 -0.009 0.000 0.639 111 G HN 0.429 nan 8.290 nan 0.000 0.514 112 R N 0.074 120.541 120.500 -0.055 0.000 2.491 112 R HA 0.511 4.851 4.340 0.000 0.000 0.283 112 R C -0.331 175.800 176.300 -0.282 0.000 1.072 112 R CA 0.001 55.977 56.100 -0.207 0.000 1.048 112 R CB 1.392 31.611 30.300 -0.135 0.000 0.983 112 R HN 0.091 nan 8.270 nan 0.000 0.450 113 V N 4.978 124.585 119.914 -0.511 0.000 2.487 113 V HA 0.475 4.596 4.120 0.000 0.000 0.298 113 V C -0.838 174.900 176.094 -0.594 0.000 1.028 113 V CA -0.605 61.486 62.300 -0.349 0.000 0.860 113 V CB 1.375 33.091 31.823 -0.177 0.000 0.991 113 V HN 0.547 nan 8.190 nan 0.000 0.427 114 F N 1.349 121.313 119.950 0.023 0.000 2.577 114 F HA 0.497 5.024 4.527 0.000 0.000 0.318 114 F C 0.299 176.111 175.800 0.019 0.000 1.065 114 F CA -0.747 57.260 58.000 0.012 0.000 0.929 114 F CB 1.805 40.806 39.000 0.003 0.000 1.237 114 F HN 0.398 nan 8.300 nan 0.000 0.468 115 E N 1.586 121.908 120.200 0.203 0.000 2.259 115 E HA 0.584 4.934 4.350 0.000 0.000 0.281 115 E C -0.958 175.711 176.600 0.115 0.000 1.037 115 E CA -0.462 56.014 56.400 0.127 0.000 0.854 115 E CB 1.151 30.899 29.700 0.080 0.000 1.051 115 E HN 0.711 nan 8.360 nan 0.000 0.409 116 A N 4.947 127.819 122.820 0.086 0.000 2.303 116 A HA 0.526 4.847 4.320 0.000 0.000 0.317 116 A C -0.638 176.964 177.584 0.030 0.000 1.149 116 A CA -0.641 51.423 52.037 0.046 0.000 0.822 116 A CB 0.632 19.661 19.000 0.047 0.000 1.131 116 A HN 0.658 nan 8.150 nan 0.000 0.493 117 L N 2.310 123.538 121.223 0.007 0.000 2.309 117 L HA 0.341 4.681 4.340 0.000 0.000 0.282 117 L C -0.126 176.758 176.870 0.023 0.000 1.036 117 L CA -0.813 54.035 54.840 0.013 0.000 0.806 117 L CB 1.354 43.414 42.059 0.001 0.000 1.220 117 L HN 0.556 nan 8.230 nan 0.000 0.429 118 L N 3.916 125.157 121.223 0.029 0.000 2.385 118 L HA 0.087 4.427 4.340 0.000 0.000 0.281 118 L C 0.852 177.748 176.870 0.044 0.000 1.106 118 L CA 0.431 55.292 54.840 0.034 0.000 0.856 118 L CB 1.487 43.561 42.059 0.026 0.000 1.186 118 L HN 0.544 nan 8.230 nan 0.000 0.453 119 V N 5.309 125.262 119.914 0.066 0.000 2.407 119 V HA 0.215 4.336 4.120 0.000 0.000 0.245 119 V C 1.134 177.255 176.094 0.046 0.000 1.041 119 V CA 1.195 63.547 62.300 0.085 0.000 1.040 119 V CB -0.214 31.707 31.823 0.164 0.000 0.671 119 V HN 0.963 nan 8.190 nan 0.000 0.455 120 G N -0.847 107.972 108.800 0.031 0.000 2.338 120 G HA2 0.517 4.477 3.960 0.000 0.000 0.295 120 G HA3 0.517 4.477 3.960 0.000 0.000 0.295 120 G C -1.194 173.706 174.900 0.000 0.000 1.461 120 G CA 0.166 45.272 45.100 0.009 0.000 0.817 120 G HN 0.477 nan 8.290 nan 0.000 0.556 121 S N -0.865 114.828 115.700 -0.013 0.000 2.588 121 S HA 0.781 5.251 4.470 0.000 0.000 0.275 121 S C -1.921 172.659 174.600 -0.034 0.000 1.130 121 S CA -0.815 57.370 58.200 -0.025 0.000 0.855 121 S CB 2.704 65.885 63.200 -0.032 0.000 1.116 121 S HN 0.798 nan 8.310 nan 0.000 0.472 122 D N 0.267 120.641 120.400 -0.044 0.000 2.505 122 D HA 0.472 5.112 4.640 0.000 0.000 0.250 122 D C 1.047 177.312 176.300 -0.059 0.000 1.164 122 D CA -0.298 53.674 54.000 -0.047 0.000 0.870 122 D CB 1.950 42.724 40.800 -0.045 0.000 1.160 122 D HN 0.481 nan 8.370 nan 0.000 0.549 123 S N 3.367 119.032 115.700 -0.059 0.000 2.406 123 S HA -0.134 4.337 4.470 0.000 0.000 0.228 123 S C 1.996 176.567 174.600 -0.048 0.000 1.020 123 S CA 0.271 58.431 58.200 -0.068 0.000 0.965 123 S CB -0.325 62.844 63.200 -0.052 0.000 0.798 123 S HN 0.567 nan 8.310 nan 0.000 0.488 124 L N 2.060 123.257 121.223 -0.043 0.000 2.083 124 L HA -0.079 4.261 4.340 0.000 0.000 0.209 124 L C 2.428 179.265 176.870 -0.055 0.000 1.083 124 L CA 1.869 56.683 54.840 -0.043 0.000 0.752 124 L CB -0.431 41.599 42.059 -0.048 0.000 0.899 124 L HN 0.688 nan 8.230 nan 0.000 0.433 125 T N -6.129 108.390 114.554 -0.059 0.000 3.010 125 T HA 0.113 4.463 4.350 0.000 0.000 0.257 125 T C 0.801 175.485 174.700 -0.025 0.000 1.020 125 T CA 0.319 62.377 62.100 -0.070 0.000 0.938 125 T CB 0.275 69.095 68.868 -0.080 0.000 1.049 125 T HN 0.295 nan 8.240 nan 0.000 0.522 126 D N 0.301 120.682 120.400 -0.031 0.000 3.041 126 D HA -0.134 4.506 4.640 0.000 0.000 0.220 126 D C -0.560 175.725 176.300 -0.024 0.000 1.157 126 D CA 0.410 54.386 54.000 -0.040 0.000 0.876 126 D CB -1.903 38.929 40.800 0.053 0.000 1.107 126 D HN 0.558 nan 8.370 nan 0.000 0.422 127 L N -0.332 120.875 121.223 -0.026 0.000 2.334 127 L HA 0.817 5.158 4.340 0.000 0.000 0.275 127 L C 0.639 177.496 176.870 -0.022 0.000 1.036 127 L CA -0.342 54.491 54.840 -0.012 0.000 0.807 127 L CB 1.805 43.859 42.059 -0.007 0.000 1.231 127 L HN 0.120 nan 8.230 nan 0.000 0.438 128 A N 2.239 125.054 122.820 -0.008 0.000 2.454 128 A HA 0.842 5.162 4.320 0.000 0.000 0.302 128 A C -1.235 176.358 177.584 0.016 0.000 1.079 128 A CA -0.522 51.513 52.037 -0.003 0.000 0.731 128 A CB 1.941 20.937 19.000 -0.006 0.000 1.299 128 A HN 0.348 nan 8.150 nan 0.000 0.413 129 V N 2.208 122.139 119.914 0.028 0.000 2.495 129 V HA 0.538 4.658 4.120 0.000 0.000 0.298 129 V C -0.282 175.863 176.094 0.084 0.000 1.031 129 V CA -0.275 62.062 62.300 0.063 0.000 0.871 129 V CB 1.213 33.072 31.823 0.060 0.000 0.988 129 V HN 0.777 nan 8.190 nan 0.000 0.432 130 L N 3.353 124.632 121.223 0.094 0.000 2.303 130 L HA 0.775 5.115 4.340 0.000 0.000 0.266 130 L C -0.550 176.348 176.870 0.047 0.000 1.011 130 L CA -0.996 53.883 54.840 0.064 0.000 0.818 130 L CB 2.048 44.127 42.059 0.033 0.000 1.326 130 L HN 0.507 nan 8.230 nan 0.000 0.435 131 K N 1.875 122.249 120.400 -0.044 0.000 2.507 131 K HA 0.659 4.980 4.320 0.000 0.000 0.251 131 K C -1.290 175.198 176.600 -0.187 0.000 0.943 131 K CA -0.351 55.803 56.287 -0.220 0.000 0.794 131 K CB 1.402 33.737 32.500 -0.274 0.000 1.188 131 K HN 0.539 nan 8.250 nan 0.000 0.428 132 I N 0.037 120.450 120.570 -0.260 0.000 2.797 132 I HA 0.603 4.773 4.170 0.000 0.000 0.307 132 I C -0.570 175.341 176.117 -0.343 0.000 1.033 132 I CA -1.150 59.985 61.300 -0.276 0.000 1.071 132 I CB 1.890 39.667 38.000 -0.372 0.000 1.255 132 I HN 0.345 nan 8.210 nan 0.000 0.445 133 N N 3.171 121.691 118.700 -0.300 0.000 2.442 133 N HA 0.388 5.128 4.740 0.000 0.000 0.265 133 N C -0.370 174.941 175.510 -0.332 0.000 1.138 133 N CA -0.077 52.833 53.050 -0.233 0.000 0.956 133 N CB 1.514 39.953 38.487 -0.081 0.000 1.067 133 N HN 0.804 nan 8.380 nan 0.000 0.474 134 A N 2.122 124.799 122.820 -0.239 0.000 3.218 134 A HA 0.268 4.588 4.320 0.000 0.000 0.321 134 A C 1.137 178.659 177.584 -0.102 0.000 1.012 134 A CA -0.595 51.314 52.037 -0.212 0.000 0.948 134 A CB -0.127 18.748 19.000 -0.208 0.000 1.050 134 A HN 0.538 nan 8.150 nan 0.000 0.492 135 T N 0.264 114.784 114.554 -0.057 0.000 2.668 135 T HA 0.060 4.411 4.350 0.000 0.000 0.258 135 T C 1.374 176.072 174.700 -0.003 0.000 1.051 135 T CA 1.350 63.439 62.100 -0.017 0.000 1.155 135 T CB -0.300 68.573 68.868 0.008 0.000 0.864 135 T HN 0.695 nan 8.240 nan 0.000 0.413 136 G N 0.982 109.794 108.800 0.021 0.000 2.406 136 G HA2 0.462 4.422 3.960 0.000 0.000 0.251 136 G HA3 0.462 4.422 3.960 0.000 0.000 0.251 136 G C 0.507 175.416 174.900 0.015 0.000 1.271 136 G CA -0.309 44.809 45.100 0.030 0.000 0.859 136 G HN 0.511 nan 8.290 nan 0.000 0.540 137 G N 0.306 109.113 108.800 0.011 0.000 2.349 137 G HA2 0.248 4.209 3.960 0.000 0.000 0.232 137 G HA3 0.248 4.209 3.960 0.000 0.000 0.232 137 G C 0.047 174.949 174.900 0.004 0.000 1.240 137 G CA -0.178 44.924 45.100 0.002 0.000 0.870 137 G HN 0.618 nan 8.290 nan 0.000 0.528 138 L N 3.807 125.022 121.223 -0.013 0.000 2.334 138 L HA 0.405 4.746 4.340 0.000 0.000 0.276 138 L C -1.774 175.097 176.870 0.001 0.000 1.014 138 L CA -2.091 52.741 54.840 -0.013 0.000 0.815 138 L CB 2.543 44.568 42.059 -0.057 0.000 1.268 138 L HN 0.391 nan 8.230 nan 0.000 0.428 139 P HA 0.161 nan 4.420 nan 0.000 0.275 139 P C -0.854 176.451 177.300 0.008 0.000 1.227 139 P CA -0.210 62.898 63.100 0.014 0.000 0.781 139 P CB 1.021 32.735 31.700 0.023 0.000 0.906 140 T N 0.064 114.622 114.554 0.006 0.000 2.908 140 T HA 0.503 4.853 4.350 0.000 0.000 0.290 140 T C 0.004 174.704 174.700 0.000 0.000 1.034 140 T CA -0.999 61.104 62.100 0.005 0.000 1.010 140 T CB 1.075 69.947 68.868 0.006 0.000 1.068 140 T HN 0.187 nan 8.240 nan 0.000 0.481 141 I N 2.959 123.529 120.570 -0.001 0.000 2.556 141 I HA 0.347 4.518 4.170 0.000 0.000 0.284 141 I C -2.290 173.811 176.117 -0.028 0.000 1.114 141 I CA -2.096 59.196 61.300 -0.013 0.000 1.418 141 I CB 0.460 38.453 38.000 -0.012 0.000 1.394 141 I HN 0.504 nan 8.210 nan 0.000 0.552 142 P HA 0.270 nan 4.420 nan 0.000 0.271 142 P C -1.063 176.175 177.300 -0.104 0.000 1.220 142 P CA 0.293 63.359 63.100 -0.058 0.000 0.768 142 P CB 0.264 31.930 31.700 -0.056 0.000 0.848 143 I N 3.078 123.587 120.570 -0.101 0.000 2.447 143 I HA 0.285 4.455 4.170 0.000 0.000 0.287 143 I C 0.025 176.063 176.117 -0.132 0.000 1.023 143 I CA -0.620 60.583 61.300 -0.161 0.000 1.083 143 I CB 1.834 39.794 38.000 -0.066 0.000 1.245 143 I HN 0.198 nan 8.210 nan 0.000 0.434 144 N N 5.136 123.704 118.700 -0.221 0.000 2.609 144 N HA 0.356 5.096 4.740 0.000 0.000 0.234 144 N C 0.581 176.087 175.510 -0.007 0.000 1.001 144 N CA -0.238 52.749 53.050 -0.105 0.000 0.926 144 N CB 1.784 40.208 38.487 -0.106 0.000 1.130 144 N HN 0.750 nan 8.380 nan 0.000 0.510 145 A N 3.812 126.701 122.820 0.114 0.000 2.125 145 A HA -0.059 4.261 4.320 0.000 0.000 0.219 145 A C 1.830 179.540 177.584 0.210 0.000 1.156 145 A CA 1.022 53.216 52.037 0.261 0.000 0.671 145 A CB -0.009 19.084 19.000 0.155 0.000 0.794 145 A HN 0.687 nan 8.150 nan 0.000 0.459 146 R N -1.315 119.262 120.500 0.128 0.000 2.312 146 R HA 0.096 4.436 4.340 0.000 0.000 0.205 146 R C 0.484 176.842 176.300 0.097 0.000 0.904 146 R CA -0.213 55.943 56.100 0.092 0.000 1.052 146 R CB 0.061 30.393 30.300 0.055 0.000 1.014 146 R HN 0.274 nan 8.270 nan 0.000 0.503 147 R N 1.547 122.117 120.500 0.117 0.000 2.401 147 R HA 0.078 4.419 4.340 0.000 0.000 0.299 147 R C -0.857 175.514 176.300 0.119 0.000 1.064 147 R CA 0.180 56.328 56.100 0.080 0.000 1.000 147 R CB 0.594 30.893 30.300 -0.000 0.000 0.973 147 R HN -0.202 nan 8.270 nan 0.000 0.438 148 V N 9.011 128.918 119.914 -0.013 0.000 2.333 148 V HA 0.336 4.456 4.120 0.000 0.000 0.274 148 V C -1.988 173.869 176.094 -0.394 0.000 1.028 148 V CA -2.008 60.206 62.300 -0.143 0.000 0.851 148 V CB 1.364 33.095 31.823 -0.152 0.000 1.000 148 V HN 0.836 nan 8.190 nan 0.000 0.456 149 P HA 0.247 nan 4.420 nan 0.000 0.267 149 P C -0.778 176.345 177.300 -0.297 0.000 1.205 149 P CA 0.178 63.179 63.100 -0.163 0.000 0.765 149 P CB 0.220 31.930 31.700 0.017 0.000 0.828 150 H N 0.886 119.983 119.070 0.045 0.000 2.569 150 H HA 0.426 4.983 4.556 0.000 0.000 0.357 150 H C 0.227 175.569 175.328 0.022 0.000 1.153 150 H CA -1.060 55.006 56.048 0.031 0.000 1.193 150 H CB 1.043 30.820 29.762 0.024 0.000 1.602 150 H HN 0.293 nan 8.280 nan 0.000 0.523 151 I N 2.252 122.916 120.570 0.156 0.000 2.668 151 I HA 0.014 4.184 4.170 0.000 0.000 0.285 151 I C 1.232 177.389 176.117 0.067 0.000 1.168 151 I CA 1.395 62.745 61.300 0.083 0.000 1.424 151 I CB 0.244 38.281 38.000 0.062 0.000 1.377 151 I HN 1.096 nan 8.210 nan 0.000 0.560 152 G N 3.840 112.664 108.800 0.039 0.000 2.195 152 G HA2 -0.215 3.745 3.960 0.000 0.000 0.224 152 G HA3 -0.215 3.745 3.960 0.000 0.000 0.224 152 G C -0.027 174.888 174.900 0.025 0.000 0.990 152 G CA -0.500 44.614 45.100 0.024 0.000 0.639 152 G HN 0.576 nan 8.290 nan 0.000 0.514 153 D N 0.911 121.337 120.400 0.042 0.000 2.458 153 D HA 0.394 5.034 4.640 0.000 0.000 0.243 153 D C 0.999 177.286 176.300 -0.021 0.000 1.146 153 D CA 0.002 54.020 54.000 0.029 0.000 0.877 153 D CB 1.501 42.329 40.800 0.046 0.000 1.176 153 D HN 0.199 nan 8.370 nan 0.000 0.461 154 V N 3.115 122.998 119.914 -0.052 0.000 2.585 154 V HA 0.177 4.297 4.120 0.000 0.000 0.296 154 V C 0.577 176.568 176.094 -0.171 0.000 1.035 154 V CA -0.064 62.148 62.300 -0.147 0.000 1.084 154 V CB 0.727 32.409 31.823 -0.234 0.000 0.953 154 V HN 0.371 nan 8.190 nan 0.000 0.483 155 V N 3.998 123.805 119.914 -0.179 0.000 2.962 155 V HA 0.732 4.852 4.120 0.000 0.000 0.313 155 V C -0.826 175.169 176.094 -0.164 0.000 1.099 155 V CA -1.014 61.200 62.300 -0.144 0.000 0.971 155 V CB 2.126 33.903 31.823 -0.077 0.000 1.028 155 V HN 0.591 nan 8.190 nan 0.000 0.430 156 L N 2.958 124.106 121.223 -0.125 0.000 2.341 156 L HA 0.885 5.225 4.340 0.000 0.000 0.278 156 L C 0.317 177.156 176.870 -0.053 0.000 1.005 156 L CA -0.818 53.966 54.840 -0.093 0.000 0.818 156 L CB 1.875 43.887 42.059 -0.078 0.000 1.259 156 L HN 0.959 nan 8.230 nan 0.000 0.418 157 A N 5.049 127.845 122.820 -0.041 0.000 2.290 157 A HA 0.801 5.122 4.320 0.000 0.000 0.310 157 A C -0.483 177.090 177.584 -0.018 0.000 1.202 157 A CA -0.325 51.696 52.037 -0.027 0.000 0.837 157 A CB 0.310 19.293 19.000 -0.027 0.000 1.139 157 A HN 0.673 nan 8.150 nan 0.000 0.509 158 I N 2.366 122.927 120.570 -0.015 0.000 2.418 158 I HA 0.678 4.848 4.170 0.000 0.000 0.287 158 I C 0.584 176.690 176.117 -0.019 0.000 1.008 158 I CA -0.177 61.116 61.300 -0.012 0.000 1.104 158 I CB 2.096 40.092 38.000 -0.007 0.000 1.264 158 I HN 0.832 nan 8.210 nan 0.000 0.438 159 G N 3.876 112.662 108.800 -0.024 0.000 2.489 159 G HA2 0.181 4.142 3.960 0.000 0.000 0.305 159 G HA3 0.181 4.142 3.960 0.000 0.000 0.305 159 G C -1.761 173.111 174.900 -0.047 0.000 1.311 159 G CA -0.521 44.552 45.100 -0.045 0.000 0.813 159 G HN 0.444 nan 8.290 nan 0.000 0.480 160 N N 1.601 120.252 118.700 -0.082 0.000 2.990 160 N HA 0.424 5.164 4.740 0.000 0.000 0.288 160 N C -2.532 172.918 175.510 -0.100 0.000 1.624 160 N CA -1.756 51.250 53.050 -0.074 0.000 0.961 160 N CB 1.362 39.787 38.487 -0.103 0.000 1.259 160 N HN 0.238 nan 8.380 nan 0.000 0.489 161 P HA 0.050 nan 4.420 nan 0.000 0.271 161 P C -0.448 176.847 177.300 -0.008 0.000 1.220 161 P CA 0.282 63.294 63.100 -0.147 0.000 0.768 161 P CB 0.239 31.911 31.700 -0.046 0.000 0.848 162 Y N 0.629 120.956 120.300 0.045 0.000 4.236 162 Y HA -0.316 4.235 4.550 0.000 0.000 0.220 162 Y C 1.209 177.151 175.900 0.070 0.000 1.115 162 Y CA 0.944 59.095 58.100 0.086 0.000 1.811 162 Y CB -2.839 35.665 38.460 0.073 0.000 1.581 162 Y HN 0.466 nan 8.280 nan 0.000 0.643 163 N N -0.481 118.296 118.700 0.127 0.000 2.735 163 N HA -0.230 4.511 4.740 0.000 0.000 0.248 163 N C 0.430 176.019 175.510 0.131 0.000 1.083 163 N CA 1.256 54.384 53.050 0.130 0.000 0.703 163 N CB -1.124 37.468 38.487 0.174 0.000 1.005 163 N HN 0.709 nan 8.380 nan 0.000 0.550 164 L N -1.207 120.090 121.223 0.124 0.000 2.395 164 L HA 0.215 4.555 4.340 0.000 0.000 0.218 164 L C 1.527 178.444 176.870 0.078 0.000 1.130 164 L CA 0.778 55.680 54.840 0.103 0.000 0.826 164 L CB -0.417 41.708 42.059 0.110 0.000 0.941 164 L HN 0.535 nan 8.230 nan 0.000 0.451 165 G N -0.303 108.541 108.800 0.074 0.000 2.555 165 G HA2 -0.196 3.765 3.960 0.000 0.000 0.686 165 G HA3 -0.196 3.765 3.960 0.000 0.000 0.686 165 G C -0.709 174.216 174.900 0.041 0.000 1.275 165 G CA -0.794 44.343 45.100 0.061 0.000 0.871 165 G HN 0.058 nan 8.290 nan 0.000 0.603 166 Q N -0.178 119.641 119.800 0.033 0.000 2.308 166 Q HA 0.387 4.727 4.340 0.000 0.000 0.313 166 Q C -0.158 175.857 176.000 0.024 0.000 1.075 166 Q CA 1.084 56.899 55.803 0.020 0.000 0.995 166 Q CB 0.130 28.881 28.738 0.021 0.000 1.107 166 Q HN 0.585 nan 8.270 nan 0.000 0.380 167 T N 5.322 119.886 114.554 0.017 0.000 2.848 167 T HA 0.491 4.841 4.350 0.000 0.000 0.285 167 T C -0.716 173.994 174.700 0.016 0.000 0.995 167 T CA -0.648 61.465 62.100 0.023 0.000 0.970 167 T CB 0.765 69.651 68.868 0.031 0.000 0.976 167 T HN 0.418 nan 8.240 nan 0.000 0.441 168 I N 4.171 124.754 120.570 0.021 0.000 2.354 168 I HA 0.447 4.617 4.170 0.000 0.000 0.292 168 I C 0.747 176.875 176.117 0.018 0.000 0.989 168 I CA -0.703 60.608 61.300 0.017 0.000 1.188 168 I CB 0.983 39.000 38.000 0.028 0.000 1.342 168 I HN 0.720 nan 8.210 nan 0.000 0.457 169 T N 3.054 117.610 114.554 0.003 0.000 2.908 169 T HA 0.560 4.910 4.350 0.000 0.000 0.290 169 T C -0.543 174.142 174.700 -0.025 0.000 1.034 169 T CA -0.837 61.263 62.100 -0.001 0.000 1.010 169 T CB 2.989 71.857 68.868 -0.001 0.000 1.068 169 T HN 0.552 nan 8.240 nan 0.000 0.481 170 Q N 0.619 120.402 119.800 -0.029 0.000 2.353 170 Q HA 0.667 5.008 4.340 0.000 0.000 0.268 170 Q C -0.655 175.303 176.000 -0.070 0.000 1.045 170 Q CA -0.584 55.174 55.803 -0.076 0.000 0.811 170 Q CB 1.808 30.505 28.738 -0.070 0.000 1.305 170 Q HN 1.149 nan 8.270 nan 0.000 0.447 171 G N 2.473 111.214 108.800 -0.098 0.000 2.772 171 G HA2 0.627 4.587 3.960 0.000 0.000 0.284 171 G HA3 0.627 4.587 3.960 0.000 0.000 0.284 171 G C -1.097 173.749 174.900 -0.091 0.000 1.217 171 G CA -0.337 44.717 45.100 -0.078 0.000 0.831 171 G HN 0.718 nan 8.290 nan 0.000 0.523 172 I N -2.264 118.265 120.570 -0.068 0.000 3.145 172 I HA 0.680 4.850 4.170 0.000 0.000 0.313 172 I C -0.798 175.292 176.117 -0.044 0.000 1.122 172 I CA -1.481 59.786 61.300 -0.055 0.000 0.987 172 I CB 2.265 40.244 38.000 -0.036 0.000 1.236 172 I HN 0.362 nan 8.210 nan 0.000 0.453 173 I N 2.396 122.953 120.570 -0.022 0.000 2.436 173 I HA 0.093 4.263 4.170 0.000 0.000 0.289 173 I C 0.861 176.974 176.117 -0.007 0.000 1.083 173 I CA 0.421 61.718 61.300 -0.005 0.000 1.372 173 I CB 1.183 39.196 38.000 0.022 0.000 1.408 173 I HN 0.654 nan 8.210 nan 0.000 0.516 174 S N 4.700 120.385 115.700 -0.025 0.000 2.486 174 S HA 0.385 4.855 4.470 0.000 0.000 0.220 174 S C 0.493 175.089 174.600 -0.006 0.000 1.011 174 S CA 0.300 58.481 58.200 -0.032 0.000 0.921 174 S CB 0.290 63.444 63.200 -0.077 0.000 0.785 174 S HN 0.818 nan 8.310 nan 0.000 0.517 175 A N 0.646 123.478 122.820 0.020 0.000 2.567 175 A HA 0.590 4.910 4.320 0.000 0.000 0.291 175 A C -0.600 177.034 177.584 0.082 0.000 1.048 175 A CA -0.673 51.395 52.037 0.050 0.000 0.661 175 A CB 0.440 19.474 19.000 0.057 0.000 1.288 175 A HN 0.199 nan 8.150 nan 0.000 0.424 176 T N -2.012 112.593 114.554 0.084 0.000 2.916 176 T HA 0.715 5.066 4.350 0.000 0.000 0.292 176 T C 0.820 175.574 174.700 0.089 0.000 1.064 176 T CA 0.125 62.280 62.100 0.091 0.000 1.011 176 T CB 1.311 70.215 68.868 0.061 0.000 1.152 176 T HN 2.654 nan 8.240 nan 0.000 0.510 177 G N 1.324 110.171 108.800 0.078 0.000 2.295 177 G HA2 -0.188 3.772 3.960 0.000 0.000 0.287 177 G HA3 -0.188 3.772 3.960 0.000 0.000 0.287 177 G C 0.071 175.015 174.900 0.074 0.000 1.055 177 G CA -0.270 44.859 45.100 0.049 0.000 0.922 177 G HN 0.736 nan 8.290 nan 0.000 0.503 178 R N -0.428 120.160 120.500 0.146 0.000 2.536 178 R HA 0.748 5.088 4.340 0.000 0.000 0.279 178 R C 1.489 177.877 176.300 0.147 0.000 1.001 178 R CA -0.582 55.627 56.100 0.183 0.000 1.027 178 R CB 0.580 31.086 30.300 0.345 0.000 1.096 178 R HN 0.580 nan 8.270 nan 0.000 0.502 189 F N 1.821 121.784 119.950 0.023 0.000 2.563 189 F HA 0.577 5.104 4.527 0.000 0.000 0.316 189 F C -0.096 175.786 175.800 0.137 0.000 1.076 189 F CA -0.689 57.369 58.000 0.097 0.000 0.921 189 F CB 1.480 40.572 39.000 0.154 0.000 1.209 189 F HN 0.160 nan 8.300 nan 0.000 0.462 190 L N 2.281 123.732 121.223 0.381 0.000 2.349 190 L HA 0.380 4.720 4.340 0.000 0.000 0.275 190 L C -0.127 176.908 176.870 0.275 0.000 1.115 190 L CA -0.371 54.621 54.840 0.253 0.000 0.820 190 L CB 1.055 43.214 42.059 0.168 0.000 1.135 190 L HN 0.579 nan 8.230 nan 0.000 0.445 191 Q N 1.785 121.674 119.800 0.149 0.000 2.274 191 Q HA 0.486 4.826 4.340 0.000 0.000 0.260 191 Q C -0.966 174.962 176.000 -0.121 0.000 0.974 191 Q CA -0.361 55.392 55.803 -0.083 0.000 0.876 191 Q CB 2.101 30.779 28.738 -0.100 0.000 1.297 191 Q HN 0.636 nan 8.270 nan 0.000 0.446 192 T N 0.882 115.307 114.554 -0.216 0.000 2.900 192 T HA 0.212 4.562 4.350 0.000 0.000 0.303 192 T C -0.783 173.817 174.700 -0.167 0.000 1.142 192 T CA -0.586 61.429 62.100 -0.142 0.000 1.007 192 T CB 1.054 69.869 68.868 -0.088 0.000 1.156 192 T HN 0.778 nan 8.240 nan 0.000 0.490 193 D N 1.589 121.920 120.400 -0.115 0.000 2.363 193 D HA 0.270 4.910 4.640 0.000 0.000 0.214 193 D C 0.743 177.000 176.300 -0.071 0.000 1.093 193 D CA -0.295 53.647 54.000 -0.097 0.000 0.837 193 D CB -0.185 40.568 40.800 -0.078 0.000 0.948 193 D HN 0.608 nan 8.370 nan 0.000 0.507 194 A N 0.591 123.369 122.820 -0.071 0.000 2.522 194 A HA 0.291 4.612 4.320 0.000 0.000 0.256 194 A C 0.620 178.177 177.584 -0.045 0.000 1.086 194 A CA -0.244 51.760 52.037 -0.055 0.000 0.763 194 A CB -0.041 18.924 19.000 -0.058 0.000 1.024 194 A HN 0.163 nan 8.150 nan 0.000 0.502 195 S N 2.307 117.991 115.700 -0.026 0.000 2.546 195 S HA 0.209 4.679 4.470 0.000 0.000 0.290 195 S C 0.107 174.701 174.600 -0.010 0.000 1.262 195 S CA 0.273 58.467 58.200 -0.011 0.000 1.083 195 S CB -0.225 62.981 63.200 0.011 0.000 0.859 195 S HN 0.472 nan 8.310 nan 0.000 0.495 196 I N 4.463 125.025 120.570 -0.014 0.000 2.465 196 I HA 0.462 4.632 4.170 0.000 0.000 0.291 196 I C 0.129 176.240 176.117 -0.009 0.000 1.014 196 I CA -0.557 60.730 61.300 -0.021 0.000 1.093 196 I CB 1.737 39.715 38.000 -0.035 0.000 1.267 196 I HN 0.546 nan 8.210 nan 0.000 0.431 197 N N 2.313 120.989 118.700 -0.039 0.000 2.629 197 N HA 0.215 4.956 4.740 0.000 0.000 0.279 197 N C -0.786 174.608 175.510 -0.194 0.000 1.344 197 N CA -0.753 52.255 53.050 -0.070 0.000 0.789 197 N CB 1.293 39.769 38.487 -0.018 0.000 1.508 197 N HN 0.524 nan 8.380 nan 0.000 0.516 198 H N -0.320 118.512 119.070 -0.397 0.000 3.157 198 H HA 0.219 4.775 4.556 0.000 0.000 0.299 198 H C 1.235 176.288 175.328 -0.458 0.000 0.961 198 H CA 2.208 58.016 56.048 -0.401 0.000 1.428 198 H CB -0.319 29.211 29.762 -0.386 0.000 1.459 198 H HN 0.849 nan 8.280 nan 0.000 0.566 199 G N 3.199 111.566 108.800 -0.722 0.000 2.253 199 G HA2 -0.282 3.679 3.960 0.000 0.000 0.209 199 G HA3 -0.282 3.679 3.960 0.000 0.000 0.209 199 G C 0.383 175.113 174.900 -0.285 0.000 0.997 199 G CA 0.042 44.843 45.100 -0.499 0.000 0.640 199 G HN 0.725 nan 8.290 nan 0.000 0.496 203 G N 0.207 108.999 108.800 -0.013 0.000 2.563 203 G HA2 0.677 4.638 3.960 0.000 0.000 0.283 203 G HA3 0.677 4.638 3.960 0.000 0.000 0.283 203 G C 0.119 175.024 174.900 0.007 0.000 1.309 203 G CA 0.346 45.438 45.100 -0.012 0.000 1.022 203 G HN 1.033 nan 8.290 nan 0.000 0.501 204 A N -1.013 121.808 122.820 0.002 0.000 2.312 204 A HA 0.643 4.963 4.320 0.000 0.000 0.326 204 A C -0.908 176.678 177.584 0.003 0.000 1.172 204 A CA -0.465 51.577 52.037 0.008 0.000 0.821 204 A CB 1.417 20.416 19.000 -0.001 0.000 1.166 204 A HN 0.732 nan 8.150 nan 0.000 0.493 205 L N 3.669 124.899 121.223 0.012 0.000 2.298 205 L HA 0.651 4.992 4.340 0.000 0.000 0.284 205 L C -0.276 176.585 176.870 -0.016 0.000 1.013 205 L CA -0.290 54.550 54.840 0.001 0.000 0.824 205 L CB 1.526 43.598 42.059 0.022 0.000 1.221 205 L HN 0.746 nan 8.230 nan 0.000 0.418 206 V N 2.380 122.272 119.914 -0.038 0.000 2.960 206 V HA 0.751 4.871 4.120 0.000 0.000 0.315 206 V C -0.282 175.772 176.094 -0.068 0.000 1.087 206 V CA -0.792 61.473 62.300 -0.058 0.000 0.982 206 V CB 1.757 33.547 31.823 -0.054 0.000 1.039 206 V HN 0.885 nan 8.190 nan 0.000 0.437 207 N N 1.579 120.235 118.700 -0.072 0.000 2.366 207 N HA 0.214 4.955 4.740 0.000 0.000 0.277 207 N C 1.215 176.692 175.510 -0.055 0.000 1.275 207 N CA 0.068 53.077 53.050 -0.068 0.000 0.964 207 N CB 0.323 38.781 38.487 -0.050 0.000 1.167 207 N HN 0.998 nan 8.380 nan 0.000 0.568 208 S N -1.343 114.336 115.700 -0.035 0.000 2.547 208 S HA -0.020 4.450 4.470 0.000 0.000 0.235 208 S C 1.317 175.957 174.600 0.066 0.000 0.980 208 S CA 0.318 58.545 58.200 0.044 0.000 0.941 208 S CB -0.753 62.528 63.200 0.135 0.000 0.763 208 S HN 0.528 nan 8.310 nan 0.000 0.532 209 L N 0.275 121.510 121.223 0.019 0.000 2.585 209 L HA 0.380 4.720 4.340 0.000 0.000 0.226 209 L C 1.897 178.762 176.870 -0.007 0.000 1.113 209 L CA 0.327 55.173 54.840 0.010 0.000 0.876 209 L CB -0.539 41.518 42.059 -0.004 0.000 1.072 209 L HN 0.550 nan 8.230 nan 0.000 0.468 210 G N 0.531 109.320 108.800 -0.017 0.000 2.176 210 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 210 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 210 G C 0.053 174.914 174.900 -0.064 0.000 0.979 210 G CA -0.200 44.883 45.100 -0.029 0.000 0.641 210 G HN 0.459 nan 8.290 nan 0.000 0.530 211 E N -0.043 120.102 120.200 -0.093 0.000 2.316 211 E HA 0.452 4.802 4.350 0.000 0.000 0.275 211 E C 0.374 176.845 176.600 -0.215 0.000 1.029 211 E CA -0.838 55.463 56.400 -0.166 0.000 0.871 211 E CB 1.421 31.006 29.700 -0.192 0.000 1.022 211 E HN 0.219 nan 8.360 nan 0.000 0.418 212 L N 3.978 125.038 121.223 -0.272 0.000 2.534 212 L HA -0.073 4.267 4.340 0.000 0.000 0.271 212 L C 0.493 177.141 176.870 -0.370 0.000 1.178 212 L CA 0.771 55.464 54.840 -0.245 0.000 0.907 212 L CB 0.348 42.302 42.059 -0.175 0.000 1.164 212 L HN 0.732 nan 8.230 nan 0.000 0.482 213 M N 3.404 122.947 119.600 -0.096 0.000 2.657 213 M HA 0.422 4.902 4.480 0.000 0.000 0.262 213 M C 0.801 177.259 176.300 0.263 0.000 1.213 213 M CA 0.703 56.059 55.300 0.093 0.000 1.182 213 M CB -0.311 32.319 32.600 0.050 0.000 1.303 213 M HN 0.676 nan 8.290 nan 0.000 0.501 214 G N 0.160 109.056 108.800 0.161 0.000 2.495 214 G HA2 0.526 4.486 3.960 0.000 0.000 0.294 214 G HA3 0.526 4.486 3.960 0.000 0.000 0.294 214 G C -1.666 173.306 174.900 0.120 0.000 1.397 214 G CA -0.614 44.588 45.100 0.169 0.000 0.790 214 G HN -0.015 nan 8.290 nan 0.000 0.486 215 I N 1.973 122.619 120.570 0.126 0.000 2.355 215 I HA 0.287 4.457 4.170 0.000 0.000 0.288 215 I C -0.493 175.696 176.117 0.120 0.000 0.999 215 I CA -1.319 60.041 61.300 0.101 0.000 1.163 215 I CB 0.985 39.040 38.000 0.090 0.000 1.316 215 I HN 0.294 nan 8.210 nan 0.000 0.454 216 N N 4.768 123.517 118.700 0.081 0.000 2.447 216 N HA 0.149 4.889 4.740 0.000 0.000 0.263 216 N C 0.769 176.329 175.510 0.082 0.000 1.226 216 N CA 0.347 53.440 53.050 0.072 0.000 0.906 216 N CB 1.303 39.804 38.487 0.024 0.000 1.060 216 N HN 0.567 nan 8.380 nan 0.000 0.468 217 T N 0.985 115.603 114.554 0.107 0.000 3.250 217 T HA 0.281 4.631 4.350 0.000 0.000 0.265 217 T C 0.436 175.184 174.700 0.080 0.000 0.973 217 T CA 0.173 62.351 62.100 0.131 0.000 1.040 217 T CB 0.567 69.598 68.868 0.272 0.000 1.167 217 T HN 0.236 nan 8.240 nan 0.000 0.471 218 L N 0.620 121.865 121.223 0.038 0.000 2.393 218 L HA 0.756 5.096 4.340 0.000 0.000 0.260 218 L C -0.896 176.020 176.870 0.076 0.000 1.002 218 L CA -0.875 53.989 54.840 0.041 0.000 0.818 218 L CB 2.374 44.419 42.059 -0.024 0.000 1.369 218 L HN 0.015 nan 8.230 nan 0.000 0.412 219 S N 0.981 116.728 115.700 0.077 0.000 2.605 219 S HA 0.502 4.972 4.470 0.000 0.000 0.308 219 S C -0.884 173.798 174.600 0.137 0.000 1.113 219 S CA -0.491 57.754 58.200 0.075 0.000 1.049 219 S CB 0.618 63.837 63.200 0.033 0.000 1.001 219 S HN 0.383 nan 8.310 nan 0.000 0.480 220 F N 4.209 124.196 119.950 0.062 0.000 2.578 220 F HA 0.281 4.808 4.527 0.000 0.000 0.376 220 F C 1.126 176.950 175.800 0.041 0.000 1.085 220 F CA 0.757 58.819 58.000 0.104 0.000 1.260 220 F CB 0.687 39.768 39.000 0.136 0.000 1.095 220 F HN 0.688 nan 8.300 nan 0.000 0.573 221 D N 3.412 123.537 120.400 -0.459 0.000 2.497 221 D HA 0.003 4.643 4.640 0.000 0.000 0.256 221 D C -0.187 175.905 176.300 -0.347 0.000 1.273 221 D CA 0.055 53.906 54.000 -0.249 0.000 0.812 221 D CB 0.351 41.070 40.800 -0.135 0.000 1.190 221 D HN 0.438 nan 8.370 nan 0.000 0.524 222 K N 1.705 121.651 120.400 -0.755 0.000 2.250 222 K HA 0.056 4.376 4.320 0.000 0.000 0.277 222 K C 0.183 176.717 176.600 -0.109 0.000 1.091 222 K CA 0.149 56.175 56.287 -0.436 0.000 1.046 222 K CB 0.459 32.659 32.500 -0.500 0.000 0.982 222 K HN -0.079 nan 8.250 nan 0.000 0.429 223 S N 2.231 117.905 115.700 -0.044 0.000 2.549 223 S HA -0.001 4.469 4.470 0.000 0.000 0.279 223 S C 1.133 175.761 174.600 0.046 0.000 1.321 223 S CA -0.477 57.741 58.200 0.030 0.000 1.054 223 S CB 0.717 63.923 63.200 0.010 0.000 0.899 223 S HN 0.599 nan 8.310 nan 0.000 0.497 224 N N 2.926 121.668 118.700 0.071 0.000 2.132 224 N HA 0.009 4.749 4.740 0.000 0.000 0.187 224 N C 0.015 175.547 175.510 0.036 0.000 1.038 224 N CA 1.215 54.301 53.050 0.059 0.000 0.846 224 N CB 0.207 38.733 38.487 0.066 0.000 1.012 224 N HN 0.680 nan 8.380 nan 0.000 0.429 225 D N -1.445 118.974 120.400 0.031 0.000 2.849 225 D HA 0.258 4.898 4.640 0.000 0.000 0.314 225 D C 0.296 176.607 176.300 0.017 0.000 1.210 225 D CA 0.364 54.377 54.000 0.021 0.000 0.756 225 D CB -0.035 40.776 40.800 0.019 0.000 1.222 225 D HN 0.480 nan 8.370 nan 0.000 0.521 226 G N 1.619 110.428 108.800 0.015 0.000 2.363 226 G HA2 -0.286 3.674 3.960 0.000 0.000 0.238 226 G HA3 -0.286 3.674 3.960 0.000 0.000 0.238 226 G C 0.391 175.300 174.900 0.015 0.000 1.062 226 G CA 0.537 45.644 45.100 0.011 0.000 0.629 226 G HN 0.517 nan 8.290 nan 0.000 0.514 227 E N 2.025 122.239 120.200 0.023 0.000 2.408 227 E HA 0.431 4.781 4.350 0.000 0.000 0.259 227 E C -0.454 176.168 176.600 0.036 0.000 1.110 227 E CA 0.630 57.046 56.400 0.028 0.000 0.929 227 E CB 0.282 30.001 29.700 0.031 0.000 0.971 227 E HN 0.277 nan 8.360 nan 0.000 0.438 228 T N 3.876 118.452 114.554 0.036 0.000 2.767 228 T HA 0.402 4.753 4.350 0.000 0.000 0.284 228 T C -2.248 172.490 174.700 0.063 0.000 0.973 228 T CA -1.241 60.885 62.100 0.043 0.000 0.996 228 T CB 1.008 69.894 68.868 0.031 0.000 0.927 228 T HN 0.372 nan 8.240 nan 0.000 0.456 229 P HA 0.255 nan 4.420 nan 0.000 0.271 229 P C -0.409 176.940 177.300 0.082 0.000 1.216 229 P CA -0.347 62.833 63.100 0.133 0.000 0.776 229 P CB 0.664 32.544 31.700 0.300 0.000 0.881 230 E N 1.405 121.633 120.200 0.046 0.000 2.234 230 E HA 0.441 4.792 4.350 0.000 0.000 0.266 230 E C 0.266 176.860 176.600 -0.011 0.000 0.877 230 E CA -0.707 55.704 56.400 0.019 0.000 0.758 230 E CB 0.828 30.536 29.700 0.012 0.000 1.170 230 E HN 0.666 nan 8.360 nan 0.000 0.415 231 G N 4.427 113.213 108.800 -0.023 0.000 2.198 231 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 231 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 231 G C -0.046 174.786 174.900 -0.113 0.000 1.025 231 G CA 0.483 45.548 45.100 -0.059 0.000 0.769 231 G HN 0.507 nan 8.290 nan 0.000 0.507 232 I N 0.977 121.476 120.570 -0.120 0.000 2.390 232 I HA 0.610 4.780 4.170 0.000 0.000 0.283 232 I C 0.717 176.641 176.117 -0.322 0.000 1.016 232 I CA -0.283 60.865 61.300 -0.252 0.000 1.151 232 I CB 1.533 39.396 38.000 -0.227 0.000 1.293 232 I HN 0.206 nan 8.210 nan 0.000 0.458 233 G N 5.152 113.639 108.800 -0.522 0.000 2.619 233 G HA2 0.797 4.757 3.960 0.000 0.000 0.296 233 G HA3 0.797 4.757 3.960 0.000 0.000 0.296 233 G C -1.547 172.922 174.900 -0.718 0.000 1.334 233 G CA -0.371 44.461 45.100 -0.446 0.000 0.934 233 G HN 0.238 nan 8.290 nan 0.000 0.476 234 F N 0.087 119.937 119.950 -0.166 0.000 2.565 234 F HA 0.780 5.307 4.527 0.000 0.000 0.313 234 F C 0.412 176.144 175.800 -0.114 0.000 1.091 234 F CA -0.757 57.077 58.000 -0.276 0.000 0.915 234 F CB 2.790 41.270 39.000 -0.866 0.000 1.208 234 F HN 0.706 nan 8.300 nan 0.000 0.453 235 A N 3.048 126.056 122.820 0.314 0.000 2.435 235 A HA 0.789 5.110 4.320 0.000 0.000 0.304 235 A C -1.063 176.832 177.584 0.519 0.000 1.064 235 A CA -0.728 51.513 52.037 0.340 0.000 0.727 235 A CB 1.082 20.194 19.000 0.186 0.000 1.284 235 A HN 0.604 nan 8.150 nan 0.000 0.415 236 I N 2.363 123.153 120.570 0.367 0.000 2.452 236 I HA 0.183 4.353 4.170 0.000 0.000 0.287 236 I C -2.200 173.983 176.117 0.111 0.000 1.079 236 I CA -1.720 59.674 61.300 0.156 0.000 1.387 236 I CB 0.366 38.407 38.000 0.069 0.000 1.404 236 I HN 0.306 nan 8.210 nan 0.000 0.522 237 P HA -0.087 nan 4.420 nan 0.000 0.264 237 P C 0.833 178.128 177.300 -0.008 0.000 1.183 237 P CA 0.142 63.255 63.100 0.021 0.000 0.763 237 P CB 0.236 31.886 31.700 -0.084 0.000 0.807 238 F N 2.537 122.485 119.950 -0.003 0.000 2.202 238 F HA -0.229 4.298 4.527 0.000 0.000 0.301 238 F C 1.701 177.490 175.800 -0.018 0.000 1.082 238 F CA 1.248 59.243 58.000 -0.008 0.000 1.313 238 F CB -1.282 37.713 39.000 -0.008 0.000 1.024 238 F HN 0.191 nan 8.300 nan 0.000 0.495 239 Q N 0.865 120.164 119.800 -0.835 0.000 2.050 239 Q HA -0.114 4.227 4.340 0.000 0.000 0.202 239 Q C 2.192 178.045 176.000 -0.245 0.000 0.980 239 Q CA 1.859 57.329 55.803 -0.555 0.000 0.840 239 Q CB -0.678 27.698 28.738 -0.603 0.000 0.898 239 Q HN 0.537 nan 8.270 nan 0.000 0.424 240 L N 0.158 121.253 121.223 -0.213 0.000 2.093 240 L HA -0.022 4.318 4.340 0.000 0.000 0.208 240 L C 1.954 178.771 176.870 -0.089 0.000 1.085 240 L CA 1.907 56.664 54.840 -0.138 0.000 0.755 240 L CB -0.833 41.140 42.059 -0.143 0.000 0.904 240 L HN 0.180 nan 8.230 nan 0.000 0.435 241 A N -1.583 121.203 122.820 -0.055 0.000 1.930 241 A HA -0.153 4.167 4.320 0.000 0.000 0.217 241 A C 2.217 179.798 177.584 -0.006 0.000 1.175 241 A CA 2.077 54.108 52.037 -0.010 0.000 0.627 241 A CB -1.063 17.962 19.000 0.042 0.000 0.815 241 A HN 0.494 nan 8.150 nan 0.000 0.443 242 T N -0.056 114.499 114.554 0.002 0.000 2.821 242 T HA -0.094 4.256 4.350 0.000 0.000 0.267 242 T C 1.914 176.594 174.700 -0.033 0.000 1.046 242 T CA 1.597 63.698 62.100 0.002 0.000 1.139 242 T CB -0.147 68.742 68.868 0.036 0.000 0.871 242 T HN 0.515 nan 8.240 nan 0.000 0.454 243 K N 0.640 121.009 120.400 -0.051 0.000 2.009 243 K HA -0.046 4.274 4.320 0.000 0.000 0.210 243 K C 2.196 178.761 176.600 -0.059 0.000 1.049 243 K CA 1.152 57.403 56.287 -0.060 0.000 0.929 243 K CB -0.256 32.200 32.500 -0.073 0.000 0.714 243 K HN 0.183 nan 8.250 nan 0.000 0.440 244 I N 1.352 121.888 120.570 -0.057 0.000 2.163 244 I HA -0.306 3.864 4.170 0.000 0.000 0.243 244 I C 2.445 178.530 176.117 -0.053 0.000 1.085 244 I CA 1.497 62.765 61.300 -0.054 0.000 1.347 244 I CB -0.943 37.027 38.000 -0.050 0.000 1.044 244 I HN 0.378 nan 8.210 nan 0.000 0.408 245 M N 0.632 120.202 119.600 -0.050 0.000 2.080 245 M HA -0.272 4.208 4.480 0.000 0.000 0.260 245 M C 1.792 178.027 176.300 -0.107 0.000 1.068 245 M CA 2.052 57.314 55.300 -0.064 0.000 1.109 245 M CB -0.294 32.278 32.600 -0.047 0.000 1.342 245 M HN 0.151 nan 8.290 nan 0.000 0.405 246 D N 0.553 120.893 120.400 -0.100 0.000 2.117 246 D HA -0.151 4.490 4.640 0.000 0.000 0.197 246 D C 1.917 178.156 176.300 -0.102 0.000 0.987 246 D CA 1.433 55.364 54.000 -0.115 0.000 0.829 246 D CB -0.270 40.479 40.800 -0.085 0.000 0.961 246 D HN 0.470 nan 8.370 nan 0.000 0.460 247 K N 0.252 120.606 120.400 -0.077 0.000 2.057 247 K HA -0.045 4.275 4.320 0.000 0.000 0.207 247 K C 2.324 178.886 176.600 -0.062 0.000 1.049 247 K CA 0.613 56.862 56.287 -0.063 0.000 0.931 247 K CB -0.123 32.345 32.500 -0.054 0.000 0.714 247 K HN 0.133 nan 8.250 nan 0.000 0.440 248 L N 0.682 121.866 121.223 -0.065 0.000 2.141 248 L HA -0.130 4.210 4.340 0.000 0.000 0.209 248 L C 2.287 179.118 176.870 -0.064 0.000 1.094 248 L CA 0.814 55.622 54.840 -0.053 0.000 0.763 248 L CB -0.303 41.732 42.059 -0.041 0.000 0.908 248 L HN 0.173 nan 8.230 nan 0.000 0.437 249 I N 0.207 120.704 120.570 -0.121 0.000 2.202 249 I HA -0.278 3.893 4.170 0.000 0.000 0.242 249 I C 2.743 178.800 176.117 -0.100 0.000 1.091 249 I CA 1.405 62.599 61.300 -0.177 0.000 1.368 249 I CB -0.182 37.584 38.000 -0.389 0.000 1.058 249 I HN 0.339 nan 8.210 nan 0.000 0.410 250 R N 0.160 120.608 120.500 -0.087 0.000 2.276 250 R HA 0.081 4.421 4.340 0.000 0.000 0.196 250 R C -0.334 175.945 176.300 -0.035 0.000 0.961 250 R CA 0.128 56.195 56.100 -0.054 0.000 1.024 250 R CB -0.308 29.959 30.300 -0.054 0.000 0.940 250 R HN 0.154 nan 8.270 nan 0.000 0.480 251 D N 0.000 120.378 120.400 -0.037 0.000 6.856 251 D HA 0.000 4.640 4.640 0.000 0.000 0.175 251 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 251 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683