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 3iut_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLAE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQENN GAVYTEDSYP YASGEGISPP DATA SEQUENCE cTTSGHTVGA TITGHVELPQ DEAQIAAWLA VNGPVAVAVD ASSWMTYTGG DATA SEQUENCE VMTScVSEQL DHGVLLVGYN DGAAVPYWII KNSWTTQWGE EGYIRIAKGS DATA SEQUENCE NQcLVKEEAS SAVVG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.634 177.584 0.084 0.000 1.274 1 A CA 0.000 52.083 52.037 0.077 0.000 0.836 1 A CB 0.000 19.060 19.000 0.100 0.000 0.831 2 P HA 0.444 nan 4.420 nan 0.000 0.267 2 P C 1.073 178.426 177.300 0.089 0.000 1.201 2 P CA 0.403 63.528 63.100 0.041 0.000 0.775 2 P CB 0.607 32.288 31.700 -0.032 0.000 0.854 3 A N 1.144 123.971 122.820 0.012 0.000 2.019 3 A HA 0.292 4.816 4.320 0.340 0.000 0.219 3 A C 1.006 178.565 177.584 -0.042 0.000 1.164 3 A CA 1.595 53.639 52.037 0.012 0.000 0.644 3 A CB -0.535 18.441 19.000 -0.040 0.000 0.805 3 A HN 0.780 nan 8.150 nan 0.000 0.449 4 A N -1.687 121.002 122.820 -0.219 0.000 2.549 4 A HA 0.619 5.143 4.320 0.340 0.000 0.297 4 A C -1.186 176.032 177.584 -0.610 0.000 1.061 4 A CA -0.367 51.381 52.037 -0.481 0.000 0.690 4 A CB 1.446 20.255 19.000 -0.318 0.000 1.287 4 A HN 0.543 nan 8.150 nan 0.000 0.402 5 V N 1.544 120.949 119.914 -0.849 0.000 2.808 5 V HA 0.665 4.989 4.120 0.340 0.000 0.308 5 V C -1.561 174.252 176.094 -0.469 0.000 1.099 5 V CA -0.486 61.413 62.300 -0.669 0.000 0.920 5 V CB 2.257 33.679 31.823 -0.668 0.000 1.014 5 V HN 0.946 nan 8.190 nan 0.000 0.425 6 D N 2.100 122.257 120.400 -0.405 0.000 2.375 6 D HA 0.267 5.111 4.640 0.340 0.000 0.241 6 D C 0.054 176.239 176.300 -0.191 0.000 1.361 6 D CA -0.459 53.425 54.000 -0.194 0.000 0.995 6 D CB 1.111 41.840 40.800 -0.118 0.000 1.312 6 D HN 0.486 nan 8.370 nan 0.000 0.576 7 W N 2.549 123.874 121.300 0.042 0.000 2.468 7 W HA -0.011 4.859 4.660 0.350 0.000 0.262 7 W C 2.102 178.637 176.519 0.027 0.000 1.241 7 W CA 0.098 57.478 57.345 0.059 0.000 1.232 7 W CB 0.152 29.677 29.460 0.109 0.000 1.124 7 W HN 0.305 nan 8.180 nan 0.000 0.597 8 R N 0.164 120.766 120.500 0.171 0.000 2.152 8 R HA -0.116 4.428 4.340 0.340 0.000 0.232 8 R C 2.280 178.596 176.300 0.026 0.000 1.117 8 R CA 1.201 57.343 56.100 0.070 0.000 0.981 8 R CB -0.703 29.591 30.300 -0.010 0.000 0.870 8 R HN 0.142 nan 8.270 nan 0.000 0.451 9 A N 1.031 123.850 122.820 -0.003 0.000 2.070 9 A HA -0.102 4.422 4.320 0.340 0.000 0.220 9 A C 1.593 179.188 177.584 0.019 0.000 1.159 9 A CA 1.064 53.085 52.037 -0.026 0.000 0.656 9 A CB -0.039 18.911 19.000 -0.084 0.000 0.800 9 A HN 0.084 nan 8.150 nan 0.000 0.453 10 R N -1.280 119.274 120.500 0.091 0.000 2.334 10 R HA 0.180 4.724 4.340 0.340 0.000 0.216 10 R C 1.165 177.519 176.300 0.089 0.000 0.905 10 R CA 0.560 56.767 56.100 0.179 0.000 1.064 10 R CB -0.737 29.804 30.300 0.401 0.000 1.046 10 R HN 0.768 nan 8.270 nan 0.000 0.508 11 G N 0.985 109.770 108.800 -0.026 0.000 2.198 11 G HA2 -0.328 3.835 3.960 0.340 0.000 0.260 11 G HA3 -0.328 3.835 3.960 0.340 0.000 0.260 11 G C 0.761 175.330 174.900 -0.551 0.000 1.025 11 G CA 0.462 45.451 45.100 -0.185 0.000 0.769 11 G HN 0.457 nan 8.290 nan 0.000 0.507 12 A N -1.247 121.349 122.820 -0.372 0.000 2.275 12 A HA 0.632 5.156 4.320 0.340 0.000 0.212 12 A C 0.909 178.393 177.584 -0.165 0.000 1.201 12 A CA 1.188 52.938 52.037 -0.477 0.000 0.843 12 A CB 0.517 19.608 19.000 0.151 0.000 0.873 12 A HN 1.084 nan 8.150 nan 0.000 0.492 13 V N 1.169 121.043 119.914 -0.067 0.000 2.540 13 V HA 0.372 4.696 4.120 0.340 0.000 0.302 13 V C 0.557 176.678 176.094 0.045 0.000 1.035 13 V CA -0.372 61.962 62.300 0.056 0.000 0.873 13 V CB 1.369 33.293 31.823 0.168 0.000 0.992 13 V HN 0.464 nan 8.190 nan 0.000 0.428 14 T N 2.218 116.808 114.554 0.060 0.000 2.766 14 T HA 0.618 5.172 4.350 0.340 0.000 0.295 14 T C 0.536 175.289 174.700 0.089 0.000 1.024 14 T CA 0.141 62.277 62.100 0.060 0.000 1.018 14 T CB 0.956 69.859 68.868 0.059 0.000 1.002 14 T HN 1.223 nan 8.240 nan 0.000 0.532 15 A N 1.015 123.884 122.820 0.080 0.000 2.448 15 A HA 0.473 4.997 4.320 0.340 0.000 0.239 15 A C 0.558 178.190 177.584 0.080 0.000 1.080 15 A CA -0.716 51.377 52.037 0.094 0.000 0.779 15 A CB -0.262 18.784 19.000 0.077 0.000 1.026 15 A HN 0.883 nan 8.150 nan 0.000 0.499 16 V N 2.597 122.560 119.914 0.081 0.000 2.655 16 V HA 0.078 4.402 4.120 0.340 0.000 0.300 16 V C 0.730 176.835 176.094 0.018 0.000 1.044 16 V CA 0.508 62.819 62.300 0.018 0.000 1.095 16 V CB 0.231 32.064 31.823 0.016 0.000 0.952 16 V HN 0.924 nan 8.190 nan 0.000 0.485 17 K N 2.671 123.061 120.400 -0.017 0.000 2.393 17 K HA 0.566 5.090 4.320 0.340 0.000 0.241 17 K C -0.965 175.533 176.600 -0.170 0.000 1.055 17 K CA -0.899 55.370 56.287 -0.031 0.000 0.951 17 K CB 1.040 33.607 32.500 0.113 0.000 1.285 17 K HN 0.633 nan 8.250 nan 0.000 0.500 18 D N 1.130 121.380 120.400 -0.251 0.000 2.476 18 D HA 0.032 4.876 4.640 0.340 0.000 0.251 18 D C 0.306 176.308 176.300 -0.498 0.000 1.291 18 D CA -0.314 53.523 54.000 -0.271 0.000 0.939 18 D CB 1.246 42.002 40.800 -0.072 0.000 1.221 18 D HN 0.552 nan 8.370 nan 0.000 0.567 19 Q N 2.907 122.270 119.800 -0.728 0.000 2.369 19 Q HA 0.176 4.720 4.340 0.340 0.000 0.206 19 Q C 1.153 177.153 176.000 0.000 0.000 0.963 19 Q CA 0.630 56.048 55.803 -0.642 0.000 0.894 19 Q CB 0.061 28.434 28.738 -0.608 0.000 0.965 19 Q HN 0.535 nan 8.270 nan 0.000 0.475 20 G N 1.307 110.088 108.800 -0.032 0.000 2.552 20 G HA2 -0.315 3.849 3.960 0.340 0.000 0.265 20 G HA3 -0.315 3.849 3.960 0.340 0.000 0.265 20 G C 0.157 175.046 174.900 -0.019 0.000 1.234 20 G CA 0.233 45.349 45.100 0.025 0.000 0.944 20 G HN 0.314 nan 8.290 nan 0.000 0.568 21 Q N -0.546 119.255 119.800 0.002 0.000 2.320 21 Q HA 0.184 4.728 4.340 0.340 0.000 0.201 21 Q C 1.271 177.275 176.000 0.007 0.000 0.910 21 Q CA 0.464 56.251 55.803 -0.027 0.000 0.946 21 Q CB -0.290 28.428 28.738 -0.033 0.000 1.062 21 Q HN 0.669 nan 8.270 nan 0.000 0.503 22 c N 0.690 119.328 118.600 0.063 0.000 2.527 22 c HA 0.541 5.315 4.570 0.340 0.000 0.396 22 c C 1.508 175.668 174.090 0.117 0.000 1.289 22 c CA -0.523 55.865 56.329 0.099 0.000 2.047 22 c CB 0.062 42.669 42.510 0.162 0.000 2.568 22 c HN 0.588 nan 8.230 nan 0.000 0.573 23 G N 4.388 113.263 108.800 0.124 0.000 3.197 23 G HA2 0.235 4.399 3.960 0.340 0.000 0.257 23 G HA3 0.235 4.399 3.960 0.340 0.000 0.257 23 G C 0.794 175.873 174.900 0.298 0.000 0.835 23 G CA 0.390 45.591 45.100 0.169 0.000 2.001 23 G HN 1.099 nan 8.290 nan 0.000 0.625 24 S N -1.133 114.696 115.700 0.215 0.000 2.602 24 S HA -0.031 4.643 4.470 0.340 0.000 0.240 24 S C 2.103 176.651 174.600 -0.088 0.000 0.992 24 S CA 0.175 58.379 58.200 0.008 0.000 0.971 24 S CB -0.788 62.477 63.200 0.107 0.000 0.855 24 S HN 0.749 nan 8.310 nan 0.000 0.481 25 C N 1.315 120.695 119.300 0.133 0.000 2.403 25 C HA -0.084 4.580 4.460 0.340 0.000 0.277 25 C C 2.714 177.694 174.990 -0.017 0.000 1.248 25 C CA 0.636 59.728 59.018 0.124 0.000 1.762 25 C CB -2.061 25.839 27.740 0.267 0.000 2.014 25 C HN 0.876 nan 8.230 nan 0.000 0.486 26 W N 2.624 123.919 121.300 -0.009 0.000 2.325 26 W HA -0.071 4.774 4.660 0.309 0.000 0.299 26 W C 2.188 178.618 176.519 -0.147 0.000 1.215 26 W CA 1.651 58.932 57.345 -0.107 0.000 1.244 26 W CB -1.560 27.827 29.460 -0.121 0.000 1.140 26 W HN 0.502 nan 8.180 nan 0.000 0.523 27 A N 0.707 122.844 122.820 -1.138 0.000 1.897 27 A HA -0.023 4.501 4.320 0.340 0.000 0.215 27 A C 1.887 179.071 177.584 -0.667 0.000 1.181 27 A CA 1.280 52.647 52.037 -1.117 0.000 0.620 27 A CB -1.360 16.724 19.000 -1.527 0.000 0.821 27 A HN 0.188 nan 8.150 nan 0.000 0.443 28 F N 0.221 119.893 119.950 -0.463 0.000 2.134 28 F HA -0.146 4.584 4.527 0.339 0.000 0.299 28 F C 2.976 178.633 175.800 -0.238 0.000 1.097 28 F CA 1.585 59.395 58.000 -0.316 0.000 1.264 28 F CB -0.495 38.333 39.000 -0.287 0.000 1.001 28 F HN 0.265 nan 8.300 nan 0.000 0.479 29 S N -0.078 115.572 115.700 -0.082 0.000 2.348 29 S HA -0.198 4.476 4.470 0.340 0.000 0.221 29 S C 2.323 176.881 174.600 -0.069 0.000 1.033 29 S CA 1.280 59.427 58.200 -0.088 0.000 1.010 29 S CB -0.624 62.504 63.200 -0.120 0.000 0.891 29 S HN 0.295 nan 8.310 nan 0.000 0.442 30 A N 1.854 124.575 122.820 -0.165 0.000 1.877 30 A HA 0.024 4.548 4.320 0.340 0.000 0.216 30 A C 2.160 179.747 177.584 0.005 0.000 1.186 30 A CA 1.493 53.418 52.037 -0.186 0.000 0.620 30 A CB -0.723 17.982 19.000 -0.491 0.000 0.822 30 A HN 0.573 nan 8.150 nan 0.000 0.443 31 I N -0.009 120.484 120.570 -0.129 0.000 2.252 31 I HA -0.174 4.199 4.170 0.340 0.000 0.245 31 I C 2.692 178.795 176.117 -0.024 0.000 1.102 31 I CA 1.522 62.759 61.300 -0.104 0.000 1.385 31 I CB -1.914 35.930 38.000 -0.260 0.000 1.064 31 I HN 0.371 nan 8.210 nan 0.000 0.414 32 G N 1.323 110.111 108.800 -0.021 0.000 2.440 32 G HA2 -0.329 3.835 3.960 0.340 0.000 0.218 32 G HA3 -0.329 3.835 3.960 0.340 0.000 0.218 32 G C 1.509 176.458 174.900 0.081 0.000 1.154 32 G CA 0.879 45.999 45.100 0.032 0.000 0.767 32 G HN 0.449 nan 8.290 nan 0.000 0.552 33 N N 0.535 119.303 118.700 0.114 0.000 2.120 33 N HA -0.127 4.817 4.740 0.340 0.000 0.188 33 N C 2.262 177.864 175.510 0.153 0.000 1.024 33 N CA 1.708 54.851 53.050 0.155 0.000 0.852 33 N CB -0.175 38.458 38.487 0.243 0.000 1.003 33 N HN 0.202 nan 8.380 nan 0.000 0.424 34 V N 1.595 121.613 119.914 0.173 0.000 2.343 34 V HA -0.172 4.151 4.120 0.340 0.000 0.247 34 V C 2.209 178.405 176.094 0.170 0.000 1.051 34 V CA 1.656 64.047 62.300 0.152 0.000 1.036 34 V CB -0.618 31.279 31.823 0.124 0.000 0.654 34 V HN 0.334 nan 8.190 nan 0.000 0.451 35 E N -0.578 119.703 120.200 0.136 0.000 2.070 35 E HA -0.260 4.294 4.350 0.340 0.000 0.197 35 E C 2.276 179.022 176.600 0.244 0.000 1.004 35 E CA 1.970 58.475 56.400 0.176 0.000 0.805 35 E CB -0.332 29.433 29.700 0.109 0.000 0.744 35 E HN 0.628 nan 8.360 nan 0.000 0.451 36 C N 0.899 120.304 119.300 0.175 0.000 2.446 36 C HA -0.073 4.591 4.460 0.340 0.000 0.277 36 C C 2.588 177.676 174.990 0.164 0.000 1.275 36 C CA 0.250 59.361 59.018 0.156 0.000 1.727 36 C CB -0.630 27.153 27.740 0.071 0.000 2.010 36 C HN 0.438 nan 8.230 nan 0.000 0.486 37 Q N -0.429 119.457 119.800 0.144 0.000 2.124 37 Q HA -0.183 4.360 4.340 0.340 0.000 0.202 37 Q C 2.061 178.178 176.000 0.196 0.000 0.977 37 Q CA 1.312 57.183 55.803 0.114 0.000 0.850 37 Q CB -0.595 28.210 28.738 0.111 0.000 0.901 37 Q HN 0.888 nan 8.270 nan 0.000 0.429 38 W N 0.441 121.800 121.300 0.098 0.000 2.355 38 W HA -0.258 4.602 4.660 0.333 0.000 0.309 38 W C 1.943 178.601 176.519 0.231 0.000 1.206 38 W CA 1.181 58.617 57.345 0.152 0.000 1.284 38 W CB -0.552 28.969 29.460 0.102 0.000 1.145 38 W HN 0.152 nan 8.180 nan 0.000 0.502 39 F N 1.552 121.567 119.950 0.109 0.000 2.095 39 F HA -0.250 4.478 4.527 0.335 0.000 0.298 39 F C 2.178 177.909 175.800 -0.114 0.000 1.104 39 F CA 2.207 60.196 58.000 -0.019 0.000 1.232 39 F CB -0.801 38.236 39.000 0.062 0.000 0.987 39 F HN -0.258 nan 8.300 nan 0.000 0.475 40 L N 0.019 121.151 121.223 -0.152 0.000 2.465 40 L HA -0.053 4.491 4.340 0.340 0.000 0.224 40 L C 2.352 179.027 176.870 -0.326 0.000 1.145 40 L CA 0.622 55.286 54.840 -0.293 0.000 0.834 40 L CB -0.824 41.104 42.059 -0.218 0.000 0.944 40 L HN 0.289 nan 8.230 nan 0.000 0.451 41 A N -0.350 122.282 122.820 -0.314 0.000 2.238 41 A HA 0.332 4.856 4.320 0.340 0.000 0.208 41 A C 1.594 178.790 177.584 -0.647 0.000 1.177 41 A CA 0.710 52.527 52.037 -0.366 0.000 0.804 41 A CB -0.200 18.669 19.000 -0.218 0.000 0.823 41 A HN 0.465 nan 8.150 nan 0.000 0.482 42 G N -0.820 107.535 108.800 -0.741 0.000 2.141 42 G HA2 -0.127 4.037 3.960 0.340 0.000 0.195 42 G HA3 -0.127 4.037 3.960 0.340 0.000 0.195 42 G C -0.206 174.158 174.900 -0.893 0.000 1.012 42 G CA 0.030 44.669 45.100 -0.769 0.000 0.696 42 G HN 0.660 nan 8.290 nan 0.000 0.508 43 H N -0.728 118.004 119.070 -0.564 0.000 2.710 43 H HA 0.440 5.199 4.556 0.339 0.000 0.361 43 H C -2.577 172.734 175.328 -0.029 0.000 1.175 43 H CA -2.079 53.735 56.048 -0.391 0.000 1.206 43 H CB 1.648 30.872 29.762 -0.898 0.000 1.750 43 H HN -0.015 nan 8.280 nan 0.000 0.553 44 P HA -0.063 nan 4.420 nan 0.000 0.260 44 P C 0.072 177.625 177.300 0.420 0.000 1.207 44 P CA -0.249 63.041 63.100 0.316 0.000 0.780 44 P CB 0.043 31.897 31.700 0.257 0.000 0.789 45 L N 4.900 126.419 121.223 0.492 0.000 2.747 45 L HA -0.063 4.481 4.340 0.340 0.000 0.286 45 L C -0.197 176.830 176.870 0.262 0.000 1.216 45 L CA 1.784 56.835 54.840 0.351 0.000 0.930 45 L CB -0.550 41.535 42.059 0.044 0.000 1.216 45 L HN 0.361 nan 8.230 nan 0.000 0.486 46 T N 5.488 120.211 114.554 0.283 0.000 2.881 46 T HA 0.321 4.875 4.350 0.340 0.000 0.290 46 T C -0.267 174.505 174.700 0.120 0.000 1.000 46 T CA -0.764 61.456 62.100 0.198 0.000 0.978 46 T CB 0.867 69.868 68.868 0.220 0.000 0.997 46 T HN 0.582 nan 8.240 nan 0.000 0.443 47 N N 3.241 121.991 118.700 0.082 0.000 2.475 47 N HA 0.288 5.232 4.740 0.340 0.000 0.267 47 N C -0.661 174.860 175.510 0.018 0.000 1.169 47 N CA 0.089 53.168 53.050 0.048 0.000 0.947 47 N CB 0.803 39.319 38.487 0.048 0.000 1.061 47 N HN 0.423 nan 8.380 nan 0.000 0.466 48 L N 0.967 122.178 121.223 -0.020 0.000 2.286 48 L HA 0.620 5.163 4.340 0.340 0.000 0.265 48 L C 0.220 177.030 176.870 -0.099 0.000 1.012 48 L CA -1.115 53.691 54.840 -0.056 0.000 0.818 48 L CB 1.460 43.466 42.059 -0.088 0.000 1.337 48 L HN 0.405 nan 8.230 nan 0.000 0.438 49 A N 0.286 123.040 122.820 -0.110 0.000 2.341 49 A HA 0.367 4.891 4.320 0.340 0.000 0.326 49 A C 0.529 177.919 177.584 -0.322 0.000 1.402 49 A CA -0.422 51.515 52.037 -0.167 0.000 0.957 49 A CB 0.304 19.253 19.000 -0.085 0.000 1.151 49 A HN 0.853 nan 8.150 nan 0.000 0.533 50 E N 0.937 120.868 120.200 -0.448 0.000 2.130 50 E HA -0.265 4.289 4.350 0.340 0.000 0.196 50 E C 1.805 178.107 176.600 -0.496 0.000 0.998 50 E CA 1.871 57.887 56.400 -0.640 0.000 0.806 50 E CB -0.024 28.955 29.700 -1.202 0.000 0.738 50 E HN 0.812 nan 8.360 nan 0.000 0.459 51 Q N -0.123 119.432 119.800 -0.409 0.000 2.226 51 Q HA -0.080 4.464 4.340 0.340 0.000 0.204 51 Q C 1.948 177.428 176.000 -0.866 0.000 0.975 51 Q CA 1.276 56.755 55.803 -0.540 0.000 0.866 51 Q CB -0.166 28.261 28.738 -0.519 0.000 0.915 51 Q HN 0.423 nan 8.270 nan 0.000 0.440 52 M N -0.896 118.157 119.600 -0.913 0.000 2.080 52 M HA -0.210 4.474 4.480 0.340 0.000 0.260 52 M C 1.501 177.548 176.300 -0.421 0.000 1.068 52 M CA 1.575 56.523 55.300 -0.586 0.000 1.109 52 M CB -0.097 32.407 32.600 -0.161 0.000 1.342 52 M HN 0.348 nan 8.290 nan 0.000 0.405 53 L N -0.485 120.480 121.223 -0.431 0.000 2.005 53 L HA -0.192 4.352 4.340 0.340 0.000 0.207 53 L C 2.432 179.133 176.870 -0.282 0.000 1.072 53 L CA 1.011 55.593 54.840 -0.430 0.000 0.744 53 L CB -0.860 40.938 42.059 -0.434 0.000 0.895 53 L HN 0.189 nan 8.230 nan 0.000 0.433 54 V N -0.839 118.886 119.914 -0.314 0.000 2.287 54 V HA -0.292 4.032 4.120 0.340 0.000 0.248 54 V C 2.494 178.542 176.094 -0.076 0.000 1.053 54 V CA 2.231 64.465 62.300 -0.110 0.000 1.027 54 V CB -0.434 31.307 31.823 -0.137 0.000 0.646 54 V HN 0.370 nan 8.190 nan 0.000 0.447 55 S N -1.943 113.663 115.700 -0.156 0.000 2.439 55 S HA -0.080 4.593 4.470 0.340 0.000 0.224 55 S C 1.705 176.264 174.600 -0.068 0.000 1.029 55 S CA 1.296 59.453 58.200 -0.071 0.000 0.946 55 S CB -0.054 63.149 63.200 0.004 0.000 0.797 55 S HN 0.663 nan 8.310 nan 0.000 0.504 56 c N 0.791 119.289 118.600 -0.170 0.000 3.188 56 c HA 0.259 5.033 4.570 0.340 0.000 0.315 56 c C 0.724 174.514 174.090 -0.499 0.000 1.285 56 c CA -0.912 55.330 56.329 -0.145 0.000 1.729 56 c CB -0.540 42.016 42.510 0.077 0.000 2.257 56 c HN 0.460 nan 8.230 nan 0.000 0.645 57 D N 1.700 121.546 120.400 -0.925 0.000 2.402 57 D HA 0.080 4.924 4.640 0.340 0.000 0.235 57 D C 0.980 176.957 176.300 -0.538 0.000 1.226 57 D CA 0.279 53.444 54.000 -1.392 0.000 0.918 57 D CB 0.417 40.531 40.800 -1.144 0.000 1.043 57 D HN 0.110 nan 8.370 nan 0.000 0.506 58 K N 1.769 122.003 120.400 -0.276 0.000 2.487 58 K HA -0.008 4.516 4.320 0.340 0.000 0.192 58 K C 1.492 178.044 176.600 -0.081 0.000 1.027 58 K CA 0.338 56.564 56.287 -0.102 0.000 1.054 58 K CB -0.238 32.267 32.500 0.008 0.000 0.824 58 K HN 0.526 nan 8.250 nan 0.000 0.510 59 T N -2.320 112.177 114.554 -0.096 0.000 3.081 59 T HA 0.070 4.624 4.350 0.340 0.000 0.250 59 T C 0.440 175.011 174.700 -0.214 0.000 1.100 59 T CA -0.028 62.022 62.100 -0.083 0.000 1.038 59 T CB 0.353 69.234 68.868 0.022 0.000 0.962 59 T HN -0.087 nan 8.240 nan 0.000 0.516 60 D N 0.687 120.885 120.400 -0.337 0.000 2.621 60 D HA 0.478 5.322 4.640 0.340 0.000 0.255 60 D C -0.267 175.783 176.300 -0.417 0.000 1.122 60 D CA -0.672 52.979 54.000 -0.582 0.000 1.096 60 D CB 2.063 42.170 40.800 -1.155 0.000 1.282 60 D HN 0.079 nan 8.370 nan 0.000 0.619 61 S N -0.429 114.988 115.700 -0.472 0.000 2.711 61 S HA 0.427 5.101 4.470 0.340 0.000 0.247 61 S C 0.821 175.381 174.600 -0.068 0.000 1.079 61 S CA -0.063 58.001 58.200 -0.226 0.000 1.050 61 S CB 0.678 63.754 63.200 -0.208 0.000 0.885 61 S HN 0.770 nan 8.310 nan 0.000 0.498 62 G N 1.502 110.344 108.800 0.071 0.000 2.622 62 G HA2 -0.386 3.778 3.960 0.340 0.000 0.307 62 G HA3 -0.386 3.778 3.960 0.340 0.000 0.307 62 G C 0.944 176.028 174.900 0.305 0.000 1.226 62 G CA 0.474 45.705 45.100 0.219 0.000 0.997 62 G HN 0.545 nan 8.290 nan 0.000 0.551 63 c N 1.263 119.959 118.600 0.160 0.000 2.539 63 c HA 0.431 5.205 4.570 0.340 0.000 0.271 63 c C 2.638 176.800 174.090 0.121 0.000 1.412 63 c CA 1.102 57.521 56.329 0.150 0.000 1.729 63 c CB -1.164 41.390 42.510 0.074 0.000 1.739 63 c HN 0.562 nan 8.230 nan 0.000 0.570 64 S N 0.043 115.793 115.700 0.084 0.000 2.557 64 S HA 0.459 5.132 4.470 0.340 0.000 0.223 64 S C 0.859 175.455 174.600 -0.006 0.000 0.969 64 S CA 0.731 58.947 58.200 0.027 0.000 0.927 64 S CB 0.140 63.330 63.200 -0.016 0.000 0.806 64 S HN 0.881 nan 8.310 nan 0.000 0.489 65 G N -0.304 108.517 108.800 0.036 0.000 2.462 65 G HA2 0.402 4.565 3.960 0.340 0.000 0.685 65 G HA3 0.402 4.565 3.960 0.340 0.000 0.685 65 G C -0.403 174.012 174.900 -0.807 0.000 1.295 65 G CA -0.515 44.513 45.100 -0.120 0.000 0.941 65 G HN 0.816 nan 8.290 nan 0.000 0.554 66 G N -1.781 106.397 108.800 -1.037 0.000 2.428 66 G HA2 0.679 4.843 3.960 0.340 0.000 0.305 66 G HA3 0.679 4.843 3.960 0.340 0.000 0.305 66 G C -1.769 172.775 174.900 -0.593 0.000 1.260 66 G CA -0.310 44.025 45.100 -1.275 0.000 0.853 66 G HN 1.326 nan 8.290 nan 0.000 0.480 67 L N 0.540 121.490 121.223 -0.456 0.000 2.410 67 L HA 0.357 4.901 4.340 0.340 0.000 0.270 67 L C 1.103 177.887 176.870 -0.143 0.000 0.983 67 L CA -0.917 53.803 54.840 -0.200 0.000 0.822 67 L CB 2.232 44.180 42.059 -0.185 0.000 1.285 67 L HN 0.579 nan 8.230 nan 0.000 0.409 68 M N 1.165 120.685 119.600 -0.133 0.000 2.149 68 M HA -0.147 4.537 4.480 0.340 0.000 0.261 68 M C 1.702 177.660 176.300 -0.570 0.000 1.064 68 M CA 1.731 56.813 55.300 -0.363 0.000 1.102 68 M CB -0.509 31.891 32.600 -0.333 0.000 1.369 68 M HN 0.544 nan 8.290 nan 0.000 0.408 69 N N 0.224 118.759 118.700 -0.276 0.000 2.188 69 N HA -0.106 4.838 4.740 0.340 0.000 0.184 69 N C 1.381 176.741 175.510 -0.251 0.000 1.018 69 N CA 1.039 53.937 53.050 -0.252 0.000 0.858 69 N CB -0.591 37.862 38.487 -0.056 0.000 0.989 69 N HN 0.378 nan 8.380 nan 0.000 0.426 70 N N 1.196 119.793 118.700 -0.172 0.000 2.166 70 N HA -0.043 4.901 4.740 0.340 0.000 0.186 70 N C 1.655 177.136 175.510 -0.047 0.000 1.019 70 N CA 1.134 54.122 53.050 -0.103 0.000 0.856 70 N CB -0.442 37.956 38.487 -0.149 0.000 0.993 70 N HN 0.231 nan 8.380 nan 0.000 0.426 71 A N 0.329 123.082 122.820 -0.112 0.000 1.877 71 A HA -0.106 4.418 4.320 0.340 0.000 0.216 71 A C 1.845 179.464 177.584 0.057 0.000 1.186 71 A CA 1.117 53.149 52.037 -0.009 0.000 0.620 71 A CB -0.889 18.079 19.000 -0.052 0.000 0.822 71 A HN 0.184 nan 8.150 nan 0.000 0.443 72 F N 0.506 120.438 119.950 -0.029 0.000 2.134 72 F HA -0.109 4.204 4.527 -0.356 0.000 0.299 72 F C 2.506 178.298 175.800 -0.013 0.000 1.097 72 F CA 1.253 59.215 58.000 -0.064 0.000 1.264 72 F CB -0.653 38.206 39.000 -0.236 0.000 1.001 72 F HN 0.217 nan 8.300 nan 0.000 0.479 73 E N -0.900 119.378 120.200 0.131 0.000 2.077 73 E HA -0.252 4.302 4.350 0.340 0.000 0.193 73 E C 2.122 178.806 176.600 0.140 0.000 0.989 73 E CA 1.233 57.717 56.400 0.139 0.000 0.800 73 E CB -0.870 28.896 29.700 0.111 0.000 0.746 73 E HN 0.624 nan 8.360 nan 0.000 0.452 74 W N 1.680 122.985 121.300 0.008 0.000 2.355 74 W HA -0.151 4.698 4.660 0.315 0.000 0.309 74 W C 2.017 178.541 176.519 0.008 0.000 1.206 74 W CA 1.408 58.756 57.345 0.005 0.000 1.284 74 W CB -0.385 29.074 29.460 -0.003 0.000 1.145 74 W HN -0.067 nan 8.180 nan 0.000 0.502 75 I N -0.039 120.630 120.570 0.165 0.000 2.118 75 I HA -0.390 3.984 4.170 0.340 0.000 0.241 75 I C 2.201 178.190 176.117 -0.214 0.000 1.070 75 I CA 1.864 63.132 61.300 -0.054 0.000 1.327 75 I CB -1.106 36.973 38.000 0.131 0.000 1.034 75 I HN -0.136 nan 8.210 nan 0.000 0.405 76 V N 0.009 119.876 119.914 -0.079 0.000 2.323 76 V HA -0.257 4.067 4.120 0.340 0.000 0.244 76 V C 2.266 178.281 176.094 -0.131 0.000 1.041 76 V CA 1.805 64.059 62.300 -0.076 0.000 1.025 76 V CB -0.651 31.180 31.823 0.014 0.000 0.656 76 V HN 0.467 nan 8.190 nan 0.000 0.451 77 Q N -0.975 118.744 119.800 -0.135 0.000 2.269 77 Q HA -0.037 4.507 4.340 0.340 0.000 0.201 77 Q C 1.842 177.710 176.000 -0.221 0.000 0.946 77 Q CA 0.801 56.528 55.803 -0.126 0.000 0.877 77 Q CB 0.204 28.908 28.738 -0.057 0.000 0.963 77 Q HN 0.580 nan 8.270 nan 0.000 0.472 78 E N -0.474 119.460 120.200 -0.443 0.000 2.453 78 E HA 0.059 4.612 4.350 0.340 0.000 0.211 78 E C 0.403 176.598 176.600 -0.676 0.000 0.897 78 E CA 0.259 56.321 56.400 -0.565 0.000 1.063 78 E CB 0.380 29.620 29.700 -0.767 0.000 1.080 78 E HN 0.082 nan 8.360 nan 0.000 0.512 79 N N 0.890 119.102 118.700 -0.814 0.000 2.235 79 N HA 0.081 5.025 4.740 0.340 0.000 0.231 79 N C -0.401 174.904 175.510 -0.341 0.000 1.177 79 N CA -0.011 52.665 53.050 -0.623 0.000 0.874 79 N CB -0.084 37.883 38.487 -0.868 0.000 1.097 79 N HN -0.006 nan 8.380 nan 0.000 0.518 80 N N -0.617 117.928 118.700 -0.258 0.000 2.741 80 N HA -0.219 4.725 4.740 0.340 0.000 0.250 80 N C 0.653 176.080 175.510 -0.139 0.000 1.115 80 N CA 0.959 53.916 53.050 -0.155 0.000 0.724 80 N CB -0.995 37.427 38.487 -0.108 0.000 1.090 80 N HN 0.444 nan 8.380 nan 0.000 0.558 81 G N -2.514 106.188 108.800 -0.163 0.000 2.205 81 G HA2 -0.177 3.987 3.960 0.340 0.000 0.261 81 G HA3 -0.177 3.987 3.960 0.340 0.000 0.261 81 G C 0.234 175.037 174.900 -0.161 0.000 0.980 81 G CA 0.512 45.539 45.100 -0.121 0.000 0.632 81 G HN 1.079 nan 8.290 nan 0.000 0.533 82 A N -0.294 122.388 122.820 -0.229 0.000 2.327 82 A HA 0.759 5.283 4.320 0.340 0.000 0.283 82 A C 0.037 177.386 177.584 -0.391 0.000 1.127 82 A CA 0.160 52.014 52.037 -0.306 0.000 0.810 82 A CB 1.488 20.293 19.000 -0.324 0.000 1.066 82 A HN 1.185 nan 8.150 nan 0.000 0.492 83 V N 3.242 122.919 119.914 -0.396 0.000 2.443 83 V HA 0.294 4.618 4.120 0.340 0.000 0.293 83 V C -1.072 174.835 176.094 -0.311 0.000 1.021 83 V CA -0.563 61.529 62.300 -0.347 0.000 0.848 83 V CB 0.736 32.422 31.823 -0.228 0.000 0.998 83 V HN 0.764 nan 8.190 nan 0.000 0.424 84 Y N 1.996 122.278 120.300 -0.029 0.000 2.314 84 Y HA 0.405 5.163 4.550 0.347 0.000 0.334 84 Y C 1.494 177.374 175.900 -0.033 0.000 1.266 84 Y CA -0.653 57.445 58.100 -0.004 0.000 1.391 84 Y CB 0.486 38.993 38.460 0.077 0.000 1.306 84 Y HN 0.769 nan 8.280 nan 0.000 0.558 85 T N -2.155 112.508 114.554 0.181 0.000 2.926 85 T HA 0.069 4.623 4.350 0.340 0.000 0.307 85 T C 1.078 175.843 174.700 0.108 0.000 1.059 85 T CA -0.438 61.719 62.100 0.095 0.000 1.122 85 T CB 0.918 69.839 68.868 0.089 0.000 0.972 85 T HN 0.844 nan 8.240 nan 0.000 0.545 86 E N 1.006 121.243 120.200 0.063 0.000 2.058 86 E HA -0.219 4.335 4.350 0.340 0.000 0.194 86 E C 1.337 177.997 176.600 0.101 0.000 0.997 86 E CA 1.590 58.029 56.400 0.065 0.000 0.801 86 E CB -0.104 29.617 29.700 0.035 0.000 0.746 86 E HN 0.741 nan 8.360 nan 0.000 0.450 87 D N -0.206 120.249 120.400 0.091 0.000 2.221 87 D HA -0.144 4.700 4.640 0.340 0.000 0.204 87 D C 2.052 178.415 176.300 0.106 0.000 0.982 87 D CA 1.535 55.590 54.000 0.091 0.000 0.857 87 D CB -0.185 40.659 40.800 0.074 0.000 0.934 87 D HN 0.239 nan 8.370 nan 0.000 0.475 88 S N -1.659 114.117 115.700 0.126 0.000 2.503 88 S HA -0.048 4.626 4.470 0.340 0.000 0.217 88 S C 0.817 175.560 174.600 0.239 0.000 0.999 88 S CA -0.355 57.929 58.200 0.139 0.000 0.914 88 S CB -0.034 63.239 63.200 0.122 0.000 0.782 88 S HN 0.367 nan 8.310 nan 0.000 0.520 89 Y N 2.616 122.955 120.300 0.064 0.000 2.584 89 Y HA 0.445 5.201 4.550 0.344 0.000 0.358 89 Y C -3.019 172.879 175.900 -0.003 0.000 1.028 89 Y CA -2.981 55.099 58.100 -0.033 0.000 1.148 89 Y CB 1.076 39.325 38.460 -0.352 0.000 1.126 89 Y HN 0.209 nan 8.280 nan 0.000 0.658 90 P HA -0.052 nan 4.420 nan 0.000 0.272 90 P C -0.893 176.521 177.300 0.190 0.000 1.230 90 P CA 0.157 63.371 63.100 0.190 0.000 0.788 90 P CB 0.614 32.404 31.700 0.149 0.000 0.949 91 Y N 1.557 121.872 120.300 0.026 0.000 2.610 91 Y HA 0.239 4.992 4.550 0.339 0.000 0.332 91 Y C 0.811 176.736 175.900 0.041 0.000 1.201 91 Y CA 0.566 58.671 58.100 0.008 0.000 1.465 91 Y CB 0.155 38.650 38.460 0.057 0.000 1.283 91 Y HN 0.469 nan 8.280 nan 0.000 0.563 92 A N 3.149 125.719 122.820 -0.417 0.000 2.543 92 A HA 0.311 4.835 4.320 0.340 0.000 0.279 92 A C 0.319 177.666 177.584 -0.395 0.000 0.917 92 A CA 0.023 51.895 52.037 -0.275 0.000 1.036 92 A CB -0.199 18.747 19.000 -0.090 0.000 1.227 92 A HN 0.544 nan 8.150 nan 0.000 0.503 93 S N -0.716 114.505 115.700 -0.799 0.000 2.749 93 S HA 0.197 4.871 4.470 0.340 0.000 0.246 93 S C 1.668 176.106 174.600 -0.271 0.000 1.023 93 S CA 0.371 58.269 58.200 -0.503 0.000 1.012 93 S CB 0.648 63.554 63.200 -0.489 0.000 0.942 93 S HN 0.703 nan 8.310 nan 0.000 0.531 94 G N 2.111 110.801 108.800 -0.184 0.000 2.462 94 G HA2 -0.164 3.999 3.960 0.340 0.000 0.220 94 G HA3 -0.164 3.999 3.960 0.340 0.000 0.220 94 G C 1.173 176.082 174.900 0.015 0.000 1.121 94 G CA 0.587 45.724 45.100 0.062 0.000 0.758 94 G HN 0.403 nan 8.290 nan 0.000 0.559 95 E N 0.009 120.193 120.200 -0.026 0.000 2.502 95 E HA 0.130 4.684 4.350 0.340 0.000 0.194 95 E C 1.926 178.514 176.600 -0.021 0.000 1.062 95 E CA 0.605 56.992 56.400 -0.021 0.000 0.867 95 E CB 0.155 29.840 29.700 -0.025 0.000 0.888 95 E HN 0.474 nan 8.360 nan 0.000 0.510 96 G N 1.061 109.848 108.800 -0.022 0.000 2.195 96 G HA2 -0.192 3.972 3.960 0.340 0.000 0.224 96 G HA3 -0.192 3.972 3.960 0.340 0.000 0.224 96 G C 0.203 175.094 174.900 -0.016 0.000 0.990 96 G CA -0.183 44.911 45.100 -0.010 0.000 0.639 96 G HN 0.144 nan 8.290 nan 0.000 0.514 97 I N 2.013 122.563 120.570 -0.034 0.000 2.339 97 I HA 0.536 4.910 4.170 0.340 0.000 0.290 97 I C 0.511 176.595 176.117 -0.054 0.000 0.994 97 I CA -0.914 60.366 61.300 -0.033 0.000 1.191 97 I CB 1.182 39.164 38.000 -0.030 0.000 1.343 97 I HN 0.107 nan 8.210 nan 0.000 0.458 98 S N 9.083 124.759 115.700 -0.040 0.000 2.465 98 S HA 0.456 5.130 4.470 0.340 0.000 0.279 98 S C -1.940 172.641 174.600 -0.032 0.000 1.201 98 S CA -0.961 57.208 58.200 -0.051 0.000 1.053 98 S CB 0.496 63.681 63.200 -0.025 0.000 0.953 98 S HN 0.436 nan 8.310 nan 0.000 0.488 99 P HA 0.351 nan 4.420 nan 0.000 0.286 99 P C -2.778 174.535 177.300 0.021 0.000 1.293 99 P CA -1.417 61.682 63.100 -0.002 0.000 0.770 99 P CB -0.708 30.997 31.700 0.009 0.000 1.206 100 P HA 0.066 nan 4.420 nan 0.000 0.277 100 P C -0.077 177.277 177.300 0.090 0.000 1.240 100 P CA -0.364 62.765 63.100 0.047 0.000 0.798 100 P CB 0.455 32.178 31.700 0.037 0.000 0.979 101 c N 3.326 121.987 118.600 0.101 0.000 2.611 101 c HA 0.196 4.970 4.570 0.340 0.000 0.416 101 c C 0.796 174.982 174.090 0.160 0.000 1.366 101 c CA 0.534 56.966 56.329 0.171 0.000 1.761 101 c CB -1.495 41.106 42.510 0.152 0.000 2.619 101 c HN 0.702 nan 8.230 nan 0.000 0.606 102 T N 2.506 117.181 114.554 0.203 0.000 2.772 102 T HA 0.401 4.955 4.350 0.340 0.000 0.288 102 T C 0.821 175.616 174.700 0.159 0.000 0.994 102 T CA 0.038 62.191 62.100 0.089 0.000 0.951 102 T CB 1.381 70.221 68.868 -0.047 0.000 0.933 102 T HN 0.840 nan 8.240 nan 0.000 0.447 103 T N 0.439 115.049 114.554 0.093 0.000 2.978 103 T HA 0.140 4.694 4.350 0.340 0.000 0.262 103 T C 1.040 175.734 174.700 -0.009 0.000 1.063 103 T CA 0.046 62.224 62.100 0.130 0.000 1.140 103 T CB -0.025 68.917 68.868 0.123 0.000 0.886 103 T HN 0.483 nan 8.240 nan 0.000 0.470 104 S N 0.100 115.702 115.700 -0.163 0.000 2.610 104 S HA 0.535 5.209 4.470 0.340 0.000 0.273 104 S C 1.346 175.606 174.600 -0.567 0.000 1.274 104 S CA 0.123 58.160 58.200 -0.271 0.000 1.023 104 S CB 0.768 63.855 63.200 -0.190 0.000 0.962 104 S HN 0.942 nan 8.310 nan 0.000 0.523 105 G N 1.673 110.205 108.800 -0.446 0.000 2.179 105 G HA2 -0.181 3.983 3.960 0.340 0.000 0.260 105 G HA3 -0.181 3.983 3.960 0.340 0.000 0.260 105 G C 0.051 174.661 174.900 -0.483 0.000 0.977 105 G CA 0.061 44.899 45.100 -0.437 0.000 0.641 105 G HN 0.723 nan 8.290 nan 0.000 0.533 106 H N 0.168 118.987 119.070 -0.418 0.000 2.509 106 H HA 0.619 5.380 4.556 0.342 0.000 0.359 106 H C 0.074 175.203 175.328 -0.332 0.000 1.253 106 H CA 0.658 56.413 56.048 -0.487 0.000 1.373 106 H CB 0.990 30.157 29.762 -0.991 0.000 1.555 106 H HN 0.118 nan 8.280 nan 0.000 0.586 107 T N 1.486 116.044 114.554 0.006 0.000 2.807 107 T HA 0.232 4.786 4.350 0.340 0.000 0.279 107 T C -0.026 174.845 174.700 0.284 0.000 0.993 107 T CA -0.700 61.463 62.100 0.105 0.000 0.970 107 T CB 1.366 70.278 68.868 0.074 0.000 0.950 107 T HN 0.189 nan 8.240 nan 0.000 0.441 108 V N 3.417 123.493 119.914 0.270 0.000 2.521 108 V HA 0.342 4.666 4.120 0.340 0.000 0.286 108 V C 1.400 177.490 176.094 -0.006 0.000 1.034 108 V CA 0.442 62.840 62.300 0.163 0.000 1.045 108 V CB 0.997 32.861 31.823 0.068 0.000 0.974 108 V HN 1.168 nan 8.190 nan 0.000 0.480 109 G N 3.098 111.822 108.800 -0.127 0.000 2.784 109 G HA2 0.590 4.753 3.960 0.340 0.000 0.208 109 G HA3 0.590 4.753 3.960 0.340 0.000 0.208 109 G C 0.273 174.744 174.900 -0.715 0.000 1.120 109 G CA 0.735 45.691 45.100 -0.240 0.000 0.774 109 G HN 1.046 nan 8.290 nan 0.000 0.528 110 A N -0.538 121.737 122.820 -0.908 0.000 2.608 110 A HA 0.738 5.262 4.320 0.340 0.000 0.292 110 A C -0.611 176.441 177.584 -0.887 0.000 1.066 110 A CA 0.076 51.095 52.037 -1.697 0.000 0.676 110 A CB 0.945 19.066 19.000 -1.464 0.000 1.277 110 A HN 0.750 nan 8.150 nan 0.000 0.413 111 T N -0.946 113.176 114.554 -0.720 0.000 2.900 111 T HA 0.778 5.332 4.350 0.340 0.000 0.295 111 T C -0.298 174.397 174.700 -0.010 0.000 1.044 111 T CA -0.208 61.762 62.100 -0.216 0.000 0.995 111 T CB 1.129 69.949 68.868 -0.080 0.000 1.072 111 T HN 1.765 nan 8.240 nan 0.000 0.473 112 I N -0.799 119.771 120.570 -0.001 0.000 2.892 112 I HA 0.729 5.103 4.170 0.340 0.000 0.306 112 I C 0.615 176.753 176.117 0.035 0.000 1.078 112 I CA -1.083 60.247 61.300 0.051 0.000 1.032 112 I CB 2.578 40.602 38.000 0.041 0.000 1.229 112 I HN 0.807 nan 8.210 nan 0.000 0.435 113 T N -0.286 114.294 114.554 0.043 0.000 2.985 113 T HA 0.664 5.218 4.350 0.340 0.000 0.254 113 T C 0.621 175.341 174.700 0.033 0.000 1.021 113 T CA 0.209 62.328 62.100 0.032 0.000 0.957 113 T CB 0.213 69.101 68.868 0.033 0.000 1.047 113 T HN 1.268 nan 8.240 nan 0.000 0.511 114 G N 0.697 109.522 108.800 0.040 0.000 2.335 114 G HA2 0.489 4.652 3.960 0.340 0.000 0.291 114 G HA3 0.489 4.652 3.960 0.340 0.000 0.291 114 G C -1.879 173.059 174.900 0.063 0.000 1.261 114 G CA -0.469 44.669 45.100 0.063 0.000 0.871 114 G HN 0.801 nan 8.290 nan 0.000 0.491 115 H N -1.930 117.092 119.070 -0.078 0.000 3.017 115 H HA 0.763 5.723 4.556 0.672 0.000 0.346 115 H C -1.324 173.948 175.328 -0.093 0.000 1.286 115 H CA -0.472 55.468 56.048 -0.180 0.000 1.120 115 H CB 1.406 31.022 29.762 -0.243 0.000 1.860 115 H HN 1.418 nan 8.280 nan 0.000 0.542 116 V N -0.979 118.811 119.914 -0.208 0.000 2.735 116 V HA 0.588 4.911 4.120 0.340 0.000 0.310 116 V C -0.477 175.531 176.094 -0.144 0.000 1.061 116 V CA -0.922 61.242 62.300 -0.226 0.000 0.913 116 V CB 2.012 33.741 31.823 -0.158 0.000 1.005 116 V HN 0.835 nan 8.190 nan 0.000 0.428 117 E N 4.285 124.407 120.200 -0.129 0.000 2.113 117 E HA 0.564 5.118 4.350 0.340 0.000 0.273 117 E C -0.962 175.554 176.600 -0.139 0.000 0.924 117 E CA -0.542 55.816 56.400 -0.070 0.000 0.764 117 E CB 2.211 31.916 29.700 0.008 0.000 1.104 117 E HN 0.639 nan 8.360 nan 0.000 0.406 118 L N 3.817 124.921 121.223 -0.198 0.000 2.421 118 L HA 0.390 4.934 4.340 0.340 0.000 0.263 118 L C -1.932 174.870 176.870 -0.114 0.000 1.122 118 L CA -2.094 52.607 54.840 -0.232 0.000 0.804 118 L CB 0.187 42.034 42.059 -0.354 0.000 1.150 118 L HN 0.266 nan 8.230 nan 0.000 0.457 119 P HA 0.014 nan 4.420 nan 0.000 0.269 119 P C -1.128 176.161 177.300 -0.017 0.000 1.217 119 P CA -0.166 62.918 63.100 -0.026 0.000 0.783 119 P CB 0.297 31.998 31.700 0.003 0.000 0.898 120 Q N 1.369 121.167 119.800 -0.004 0.000 3.181 120 Q HA 0.203 4.746 4.340 0.340 0.000 0.293 120 Q C -0.510 175.506 176.000 0.026 0.000 1.406 120 Q CA 0.224 56.029 55.803 0.004 0.000 1.026 120 Q CB -0.106 28.633 28.738 0.002 0.000 1.630 120 Q HN 0.329 nan 8.270 nan 0.000 0.553 121 D N 0.325 120.751 120.400 0.044 0.000 2.688 121 D HA 0.034 4.878 4.640 0.340 0.000 0.210 121 D C 0.056 176.425 176.300 0.114 0.000 1.333 121 D CA -0.173 53.868 54.000 0.068 0.000 0.920 121 D CB 1.219 42.050 40.800 0.052 0.000 1.554 121 D HN 0.181 nan 8.370 nan 0.000 0.579 122 E N 1.722 122.020 120.200 0.163 0.000 2.077 122 E HA -0.149 4.405 4.350 0.340 0.000 0.193 122 E C 1.824 178.557 176.600 0.220 0.000 0.989 122 E CA 1.347 57.936 56.400 0.314 0.000 0.800 122 E CB 0.213 30.137 29.700 0.373 0.000 0.746 122 E HN 0.544 nan 8.360 nan 0.000 0.452 123 A N 1.262 124.130 122.820 0.079 0.000 1.902 123 A HA -0.251 4.273 4.320 0.340 0.000 0.217 123 A C 2.050 179.667 177.584 0.055 0.000 1.181 123 A CA 1.375 53.414 52.037 0.002 0.000 0.623 123 A CB -0.397 18.594 19.000 -0.014 0.000 0.818 123 A HN 0.183 nan 8.150 nan 0.000 0.443 124 Q N -0.606 119.249 119.800 0.091 0.000 2.079 124 Q HA -0.084 4.460 4.340 0.340 0.000 0.200 124 Q C 2.024 178.132 176.000 0.180 0.000 0.974 124 Q CA 1.443 57.316 55.803 0.116 0.000 0.840 124 Q CB -0.317 28.474 28.738 0.089 0.000 0.898 124 Q HN 0.742 nan 8.270 nan 0.000 0.430 125 I N 0.787 121.472 120.570 0.191 0.000 2.179 125 I HA -0.274 4.100 4.170 0.340 0.000 0.242 125 I C 2.465 178.816 176.117 0.391 0.000 1.088 125 I CA 1.006 62.450 61.300 0.239 0.000 1.357 125 I CB -0.416 37.675 38.000 0.153 0.000 1.051 125 I HN 0.147 nan 8.210 nan 0.000 0.409 126 A N 0.764 123.811 122.820 0.379 0.000 1.908 126 A HA -0.194 4.330 4.320 0.340 0.000 0.218 126 A C 2.545 180.256 177.584 0.212 0.000 1.181 126 A CA 1.969 54.120 52.037 0.190 0.000 0.627 126 A CB -0.926 17.754 19.000 -0.533 0.000 0.818 126 A HN 0.434 nan 8.150 nan 0.000 0.445 127 A N -1.883 121.036 122.820 0.166 0.000 1.933 127 A HA -0.174 4.350 4.320 0.340 0.000 0.218 127 A C 2.006 179.755 177.584 0.274 0.000 1.175 127 A CA 1.483 53.631 52.037 0.185 0.000 0.628 127 A CB -0.838 18.242 19.000 0.133 0.000 0.814 127 A HN 0.828 nan 8.150 nan 0.000 0.444 128 W N 0.156 121.541 121.300 0.142 0.000 2.379 128 W HA -0.091 4.800 4.660 0.384 0.000 0.307 128 W C 1.935 178.572 176.519 0.198 0.000 1.200 128 W CA 1.569 58.996 57.345 0.137 0.000 1.297 128 W CB -0.152 29.369 29.460 0.102 0.000 1.140 128 W HN 0.309 nan 8.180 nan 0.000 0.507 129 L N 0.865 122.480 121.223 0.653 0.000 2.083 129 L HA -0.142 4.402 4.340 0.340 0.000 0.209 129 L C 2.397 179.644 176.870 0.628 0.000 1.083 129 L CA 2.049 57.270 54.840 0.635 0.000 0.752 129 L CB -0.783 41.690 42.059 0.691 0.000 0.899 129 L HN 0.048 nan 8.230 nan 0.000 0.433 130 A N -0.982 122.150 122.820 0.520 0.000 1.972 130 A HA -0.135 4.389 4.320 0.340 0.000 0.219 130 A C 2.111 179.924 177.584 0.382 0.000 1.169 130 A CA 2.043 54.333 52.037 0.422 0.000 0.635 130 A CB -0.645 18.547 19.000 0.321 0.000 0.810 130 A HN 0.357 nan 8.150 nan 0.000 0.446 131 V N -0.051 119.995 119.914 0.220 0.000 2.581 131 V HA -0.047 4.277 4.120 0.340 0.000 0.240 131 V C 1.634 177.721 176.094 -0.013 0.000 1.054 131 V CA 1.479 63.837 62.300 0.096 0.000 1.076 131 V CB -0.502 31.284 31.823 -0.060 0.000 0.748 131 V HN 0.541 nan 8.190 nan 0.000 0.474 132 N N -0.051 118.465 118.700 -0.306 0.000 2.299 132 N HA 0.285 5.229 4.740 0.340 0.000 0.187 132 N C 0.876 176.091 175.510 -0.491 0.000 1.099 132 N CA 1.058 53.739 53.050 -0.616 0.000 0.867 132 N CB 1.458 39.005 38.487 -1.566 0.000 0.974 132 N HN 0.526 nan 8.380 nan 0.000 0.477 133 G N 1.159 109.735 108.800 -0.373 0.000 2.566 133 G HA2 -0.165 3.999 3.960 0.340 0.000 0.599 133 G HA3 -0.165 3.999 3.960 0.340 0.000 0.599 133 G C -3.066 171.753 174.900 -0.134 0.000 1.292 133 G CA -1.125 43.498 45.100 -0.795 0.000 0.922 133 G HN -0.064 nan 8.290 nan 0.000 0.514 134 P HA 0.390 nan 4.420 nan 0.000 0.266 134 P C -0.178 177.237 177.300 0.190 0.000 1.193 134 P CA -0.153 63.025 63.100 0.130 0.000 0.770 134 P CB 0.923 32.688 31.700 0.108 0.000 0.836 135 V N 2.205 122.226 119.914 0.179 0.000 2.588 135 V HA 0.559 4.883 4.120 0.340 0.000 0.304 135 V C 0.124 176.246 176.094 0.045 0.000 1.042 135 V CA -0.985 61.374 62.300 0.099 0.000 0.877 135 V CB 1.708 33.568 31.823 0.061 0.000 0.996 135 V HN 0.624 nan 8.190 nan 0.000 0.425 136 A N 4.661 127.517 122.820 0.060 0.000 2.450 136 A HA 0.713 5.237 4.320 0.340 0.000 0.255 136 A C -0.169 177.398 177.584 -0.030 0.000 1.096 136 A CA -0.133 51.931 52.037 0.044 0.000 0.778 136 A CB 0.492 19.581 19.000 0.148 0.000 1.031 136 A HN 1.546 nan 8.150 nan 0.000 0.494 137 V N -0.541 119.324 119.914 -0.081 0.000 2.925 137 V HA 0.891 5.215 4.120 0.340 0.000 0.311 137 V C 0.076 176.090 176.094 -0.134 0.000 1.104 137 V CA -0.515 61.715 62.300 -0.117 0.000 0.954 137 V CB 1.144 32.865 31.823 -0.170 0.000 1.022 137 V HN 1.604 nan 8.190 nan 0.000 0.427 138 A N 3.146 125.895 122.820 -0.118 0.000 2.316 138 A HA 0.958 5.482 4.320 0.340 0.000 0.284 138 A C 0.007 177.511 177.584 -0.134 0.000 1.115 138 A CA 0.041 52.002 52.037 -0.126 0.000 0.812 138 A CB 1.151 20.099 19.000 -0.088 0.000 1.064 138 A HN 2.351 nan 8.150 nan 0.000 0.489 139 V N -1.043 118.771 119.914 -0.167 0.000 3.159 139 V HA 0.599 4.923 4.120 0.340 0.000 0.308 139 V C -0.966 175.006 176.094 -0.205 0.000 1.190 139 V CA -1.008 61.185 62.300 -0.177 0.000 1.037 139 V CB 1.971 33.650 31.823 -0.241 0.000 1.060 139 V HN 0.751 nan 8.190 nan 0.000 0.437 140 D N 1.727 122.016 120.400 -0.186 0.000 2.365 140 D HA 0.606 5.449 4.640 0.340 0.000 0.237 140 D C 0.556 176.592 176.300 -0.440 0.000 1.190 140 D CA 0.367 54.245 54.000 -0.205 0.000 0.867 140 D CB 1.518 42.266 40.800 -0.087 0.000 1.050 140 D HN 1.006 nan 8.370 nan 0.000 0.491 141 A N 2.901 125.358 122.820 -0.606 0.000 2.460 141 A HA 0.077 4.600 4.320 0.340 0.000 0.258 141 A C 1.779 179.147 177.584 -0.360 0.000 1.300 141 A CA 0.183 51.568 52.037 -1.086 0.000 0.913 141 A CB -0.206 18.161 19.000 -1.055 0.000 1.031 141 A HN 0.505 nan 8.150 nan 0.000 0.512 142 S N 0.306 115.904 115.700 -0.170 0.000 2.419 142 S HA -0.141 4.533 4.470 0.340 0.000 0.233 142 S C 1.672 176.326 174.600 0.090 0.000 1.016 142 S CA 1.499 59.684 58.200 -0.025 0.000 0.974 142 S CB -0.586 62.604 63.200 -0.017 0.000 0.786 142 S HN 0.952 nan 8.310 nan 0.000 0.492 143 S N -1.313 114.494 115.700 0.178 0.000 2.597 143 S HA 0.228 4.902 4.470 0.340 0.000 0.224 143 S C 0.549 175.467 174.600 0.531 0.000 0.955 143 S CA -0.677 57.705 58.200 0.304 0.000 0.933 143 S CB -0.608 62.756 63.200 0.273 0.000 0.788 143 S HN 0.627 nan 8.310 nan 0.000 0.488 144 W N 1.267 122.728 121.300 0.268 0.000 3.077 144 W HA 0.443 5.307 4.660 0.339 0.000 0.266 144 W C 1.673 178.581 176.519 0.647 0.000 1.300 144 W CA -0.865 56.756 57.345 0.460 0.000 1.586 144 W CB -0.506 29.229 29.460 0.459 0.000 1.103 144 W HN 0.273 nan 8.180 nan 0.000 0.652 145 M N -0.084 119.881 119.600 0.609 0.000 2.149 145 M HA -0.102 4.582 4.480 0.340 0.000 0.261 145 M C 1.747 178.344 176.300 0.496 0.000 1.064 145 M CA 2.013 57.593 55.300 0.465 0.000 1.102 145 M CB -2.358 30.339 32.600 0.161 0.000 1.369 145 M HN 0.080 nan 8.290 nan 0.000 0.408 146 T N -3.770 111.012 114.554 0.380 0.000 3.086 146 T HA 0.033 4.587 4.350 0.340 0.000 0.250 146 T C 0.332 175.147 174.700 0.192 0.000 1.074 146 T CA -0.488 61.755 62.100 0.238 0.000 0.988 146 T CB -0.769 68.194 68.868 0.159 0.000 0.988 146 T HN 0.252 nan 8.240 nan 0.000 0.530 147 Y N 3.065 123.452 120.300 0.145 0.000 2.526 147 Y HA 0.314 5.070 4.550 0.343 0.000 0.330 147 Y C 1.434 177.122 175.900 -0.353 0.000 1.156 147 Y CA 0.440 58.478 58.100 -0.103 0.000 1.419 147 Y CB 1.061 39.431 38.460 -0.150 0.000 1.250 147 Y HN 0.247 nan 8.280 nan 0.000 0.540 148 T N 1.371 115.358 114.554 -0.946 0.000 2.964 148 T HA 0.587 5.141 4.350 0.340 0.000 0.249 148 T C 0.547 174.583 174.700 -1.106 0.000 1.000 148 T CA 0.234 61.825 62.100 -0.848 0.000 0.992 148 T CB 0.262 68.873 68.868 -0.428 0.000 1.087 148 T HN 1.019 nan 8.240 nan 0.000 0.489 149 G N -1.123 106.798 108.800 -1.466 0.000 2.340 149 G HA2 0.565 4.729 3.960 0.340 0.000 0.298 149 G HA3 0.565 4.729 3.960 0.340 0.000 0.298 149 G C -0.166 174.462 174.900 -0.453 0.000 1.498 149 G CA -0.016 44.573 45.100 -0.851 0.000 0.847 149 G HN 1.329 nan 8.290 nan 0.000 0.594 150 G N -2.080 106.622 108.800 -0.163 0.000 2.631 150 G HA2 0.280 4.444 3.960 0.340 0.000 0.504 150 G HA3 0.280 4.444 3.960 0.340 0.000 0.504 150 G C -0.534 174.388 174.900 0.036 0.000 1.306 150 G CA -0.011 45.052 45.100 -0.063 0.000 0.897 150 G HN 1.751 nan 8.290 nan 0.000 0.520 151 V N 1.606 121.518 119.914 -0.004 0.000 2.368 151 V HA 0.484 4.808 4.120 0.340 0.000 0.266 151 V C 1.150 177.283 176.094 0.065 0.000 1.045 151 V CA 0.110 62.416 62.300 0.009 0.000 0.899 151 V CB 1.223 33.060 31.823 0.023 0.000 1.006 151 V HN 0.810 nan 8.190 nan 0.000 0.470 152 M N 5.008 124.641 119.600 0.054 0.000 2.246 152 M HA 0.093 4.777 4.480 0.340 0.000 0.350 152 M C 1.133 177.484 176.300 0.084 0.000 1.406 152 M CA 0.448 55.784 55.300 0.061 0.000 1.089 152 M CB 0.982 33.554 32.600 -0.047 0.000 1.782 152 M HN 0.857 nan 8.290 nan 0.000 0.457 153 T N -1.534 113.075 114.554 0.091 0.000 2.985 153 T HA 0.123 4.677 4.350 0.340 0.000 0.254 153 T C 0.982 175.740 174.700 0.097 0.000 1.021 153 T CA 0.382 62.536 62.100 0.091 0.000 0.957 153 T CB -0.108 68.805 68.868 0.075 0.000 1.047 153 T HN 0.726 nan 8.240 nan 0.000 0.511 154 S N -0.108 115.656 115.700 0.107 0.000 2.602 154 S HA 0.297 4.971 4.470 0.340 0.000 0.240 154 S C 0.661 175.344 174.600 0.138 0.000 0.992 154 S CA -0.644 57.621 58.200 0.110 0.000 0.971 154 S CB -1.104 62.157 63.200 0.101 0.000 0.855 154 S HN 0.537 nan 8.310 nan 0.000 0.481 155 c N 2.835 121.535 118.600 0.167 0.000 2.596 155 c HA 0.311 5.084 4.570 0.340 0.000 0.414 155 c C 0.800 174.992 174.090 0.170 0.000 1.396 155 c CA -0.071 56.393 56.329 0.225 0.000 1.698 155 c CB -1.014 41.664 42.510 0.280 0.000 2.572 155 c HN 0.510 nan 8.230 nan 0.000 0.604 156 V N 7.909 127.921 119.914 0.164 0.000 2.479 156 V HA 0.184 4.508 4.120 0.340 0.000 0.281 156 V C 0.635 176.778 176.094 0.082 0.000 1.031 156 V CA 0.754 63.117 62.300 0.106 0.000 1.038 156 V CB 1.222 33.098 31.823 0.089 0.000 0.981 156 V HN 0.995 nan 8.190 nan 0.000 0.478 157 S N 4.672 120.411 115.700 0.065 0.000 2.060 157 S HA 0.368 5.042 4.470 0.340 0.000 0.156 157 S C 0.422 175.040 174.600 0.030 0.000 1.690 157 S CA -0.598 57.633 58.200 0.052 0.000 1.238 157 S CB 0.335 63.577 63.200 0.071 0.000 1.150 157 S HN 0.830 nan 8.310 nan 0.000 0.437 158 E N 1.166 121.374 120.200 0.014 0.000 2.441 158 E HA 0.138 4.692 4.350 0.340 0.000 0.207 158 E C 0.309 176.906 176.600 -0.005 0.000 0.803 158 E CA 0.278 56.683 56.400 0.008 0.000 1.240 158 E CB 0.598 30.304 29.700 0.011 0.000 1.233 158 E HN 0.568 nan 8.360 nan 0.000 0.590 159 Q N 0.919 120.708 119.800 -0.017 0.000 2.268 159 Q HA 0.347 4.891 4.340 0.340 0.000 0.266 159 Q C -1.280 174.694 176.000 -0.043 0.000 1.006 159 Q CA -0.345 55.442 55.803 -0.026 0.000 0.824 159 Q CB 1.570 30.294 28.738 -0.024 0.000 1.306 159 Q HN 0.019 nan 8.270 nan 0.000 0.424 160 L N 4.268 125.465 121.223 -0.044 0.000 2.513 160 L HA 0.117 4.661 4.340 0.340 0.000 0.272 160 L C 0.234 177.073 176.870 -0.052 0.000 1.187 160 L CA 0.563 55.368 54.840 -0.058 0.000 0.895 160 L CB 0.279 42.307 42.059 -0.052 0.000 1.147 160 L HN 0.802 nan 8.230 nan 0.000 0.483 161 D N -0.417 119.950 120.400 -0.055 0.000 2.523 161 D HA 0.102 4.946 4.640 0.340 0.000 0.269 161 D C -0.117 176.208 176.300 0.041 0.000 1.374 161 D CA -0.213 53.771 54.000 -0.026 0.000 0.820 161 D CB 0.183 40.955 40.800 -0.047 0.000 1.211 161 D HN 0.458 nan 8.370 nan 0.000 0.502 162 H N -0.569 118.418 119.070 -0.138 0.000 3.064 162 H HA 0.652 5.417 4.556 0.347 0.000 0.352 162 H C -1.165 174.075 175.328 -0.146 0.000 1.260 162 H CA -0.408 55.552 56.048 -0.145 0.000 1.160 162 H CB 2.088 31.691 29.762 -0.266 0.000 1.879 162 H HN 0.069 nan 8.280 nan 0.000 0.544 163 G N 2.111 110.619 108.800 -0.487 0.000 2.530 163 G HA2 0.601 4.764 3.960 0.340 0.000 0.316 163 G HA3 0.601 4.764 3.960 0.340 0.000 0.316 163 G C -0.903 173.636 174.900 -0.601 0.000 1.298 163 G CA -0.059 44.798 45.100 -0.405 0.000 0.948 163 G HN 0.809 nan 8.290 nan 0.000 0.486 164 V N -0.013 119.663 119.914 -0.397 0.000 3.076 164 V HA 0.873 5.196 4.120 0.340 0.000 0.311 164 V C -1.422 174.588 176.094 -0.140 0.000 1.346 164 V CA -1.308 60.809 62.300 -0.305 0.000 1.056 164 V CB 1.651 33.316 31.823 -0.263 0.000 1.093 164 V HN 0.792 nan 8.190 nan 0.000 0.468 165 L N 0.859 122.036 121.223 -0.076 0.000 2.404 165 L HA 0.638 5.182 4.340 0.340 0.000 0.272 165 L C -0.906 176.001 176.870 0.061 0.000 0.980 165 L CA -0.330 54.510 54.840 -0.001 0.000 0.836 165 L CB 1.432 43.507 42.059 0.025 0.000 1.238 165 L HN 0.719 nan 8.230 nan 0.000 0.408 166 L N 5.850 127.111 121.223 0.062 0.000 2.361 166 L HA 0.246 4.790 4.340 0.340 0.000 0.278 166 L C 1.095 178.134 176.870 0.281 0.000 1.113 166 L CA -0.267 54.657 54.840 0.141 0.000 0.849 166 L CB 1.132 43.200 42.059 0.015 0.000 1.155 166 L HN 0.688 nan 8.230 nan 0.000 0.452 167 V N -0.286 119.852 119.914 0.373 0.000 3.605 167 V HA 0.644 4.968 4.120 0.340 0.000 0.284 167 V C 0.588 176.978 176.094 0.495 0.000 1.386 167 V CA 0.584 63.147 62.300 0.438 0.000 1.053 167 V CB 0.259 32.329 31.823 0.412 0.000 0.857 167 V HN 0.834 nan 8.190 nan 0.000 0.436 168 G N -0.125 108.963 108.800 0.480 0.000 2.342 168 G HA2 0.573 4.736 3.960 0.340 0.000 0.297 168 G HA3 0.573 4.736 3.960 0.340 0.000 0.297 168 G C -1.686 173.485 174.900 0.452 0.000 1.313 168 G CA -0.134 45.166 45.100 0.333 0.000 0.830 168 G HN 1.069 nan 8.290 nan 0.000 0.506 169 Y N -1.674 118.697 120.300 0.120 0.000 2.656 169 Y HA 0.829 5.582 4.550 0.338 0.000 0.334 169 Y C -1.403 174.308 175.900 -0.315 0.000 1.179 169 Y CA -1.632 56.396 58.100 -0.121 0.000 1.050 169 Y CB 1.962 40.184 38.460 -0.396 0.000 1.308 169 Y HN 0.641 nan 8.280 nan 0.000 0.456 170 N N 1.244 119.655 118.700 -0.482 0.000 2.581 170 N HA 0.242 5.186 4.740 0.340 0.000 0.279 170 N C -1.112 174.155 175.510 -0.405 0.000 1.124 170 N CA -0.391 52.313 53.050 -0.576 0.000 0.833 170 N CB 1.215 39.137 38.487 -0.942 0.000 1.338 170 N HN 0.839 nan 8.380 nan 0.000 0.533 171 D N 1.534 121.849 120.400 -0.141 0.000 2.347 171 D HA 0.110 4.954 4.640 0.340 0.000 0.213 171 D C 1.479 177.712 176.300 -0.113 0.000 0.985 171 D CA 0.591 54.519 54.000 -0.121 0.000 0.879 171 D CB 0.273 41.041 40.800 -0.053 0.000 0.919 171 D HN 0.734 nan 8.370 nan 0.000 0.526 172 G N 0.004 108.731 108.800 -0.122 0.000 3.042 172 G HA2 0.293 4.457 3.960 0.340 0.000 0.212 172 G HA3 0.293 4.457 3.960 0.340 0.000 0.212 172 G C 0.721 175.581 174.900 -0.066 0.000 1.166 172 G CA 0.278 45.329 45.100 -0.082 0.000 0.767 172 G HN 0.310 nan 8.290 nan 0.000 0.546 173 A N -0.068 122.699 122.820 -0.088 0.000 2.313 173 A HA 0.684 5.208 4.320 0.340 0.000 0.261 173 A C 1.908 179.504 177.584 0.020 0.000 1.090 173 A CA 0.434 52.468 52.037 -0.005 0.000 0.807 173 A CB 0.513 19.552 19.000 0.064 0.000 1.055 173 A HN 0.687 nan 8.150 nan 0.000 0.492 174 A N 0.228 123.078 122.820 0.049 0.000 1.940 174 A HA 0.180 4.704 4.320 0.340 0.000 0.219 174 A C 0.778 178.389 177.584 0.046 0.000 1.176 174 A CA 1.837 53.896 52.037 0.038 0.000 0.631 174 A CB -0.462 18.560 19.000 0.037 0.000 0.814 174 A HN 0.952 nan 8.150 nan 0.000 0.446 175 V N 1.401 121.366 119.914 0.085 0.000 2.326 175 V HA 0.292 4.616 4.120 0.340 0.000 0.281 175 V C -2.658 173.513 176.094 0.129 0.000 1.015 175 V CA -1.835 60.521 62.300 0.093 0.000 0.823 175 V CB 1.273 33.157 31.823 0.102 0.000 1.009 175 V HN 0.130 nan 8.190 nan 0.000 0.436 176 P HA 0.186 nan 4.420 nan 0.000 0.266 176 P C -1.258 176.046 177.300 0.006 0.000 1.195 176 P CA 0.353 63.410 63.100 -0.073 0.000 0.768 176 P CB 0.160 31.792 31.700 -0.113 0.000 0.838 177 Y N -1.083 119.179 120.300 -0.062 0.000 2.597 177 Y HA 0.677 5.430 4.550 0.338 0.000 0.340 177 Y C -1.345 174.533 175.900 -0.036 0.000 1.097 177 Y CA -1.683 56.405 58.100 -0.021 0.000 1.037 177 Y CB 0.554 39.041 38.460 0.046 0.000 1.305 177 Y HN 0.314 nan 8.280 nan 0.000 0.463 178 W N 2.226 123.732 121.300 0.344 0.000 2.375 178 W HA 0.717 5.590 4.660 0.354 0.000 0.336 178 W C -0.767 175.971 176.519 0.365 0.000 1.160 178 W CA -0.718 56.819 57.345 0.319 0.000 1.266 178 W CB 1.335 30.929 29.460 0.224 0.000 1.195 178 W HN 0.363 nan 8.180 nan 0.000 0.599 179 I N 4.024 124.966 120.570 0.621 0.000 2.355 179 I HA 0.355 4.729 4.170 0.340 0.000 0.288 179 I C -0.452 175.913 176.117 0.414 0.000 0.999 179 I CA -0.635 60.928 61.300 0.438 0.000 1.163 179 I CB 0.583 38.799 38.000 0.359 0.000 1.316 179 I HN 0.142 nan 8.210 nan 0.000 0.454 180 I N 6.271 127.047 120.570 0.345 0.000 2.436 180 I HA 0.315 4.688 4.170 0.340 0.000 0.289 180 I C -0.095 176.113 176.117 0.150 0.000 1.010 180 I CA -0.801 60.637 61.300 0.230 0.000 1.098 180 I CB 1.975 40.057 38.000 0.137 0.000 1.266 180 I HN 0.521 nan 8.210 nan 0.000 0.434 181 K N 5.194 125.582 120.400 -0.020 0.000 2.297 181 K HA 0.230 4.754 4.320 0.340 0.000 0.286 181 K C -0.458 175.950 176.600 -0.321 0.000 1.053 181 K CA -0.291 55.687 56.287 -0.516 0.000 0.940 181 K CB 0.749 33.053 32.500 -0.327 0.000 1.019 181 K HN 0.496 nan 8.250 nan 0.000 0.475 182 N N 0.540 119.022 118.700 -0.365 0.000 2.530 182 N HA 0.218 5.162 4.740 0.340 0.000 0.283 182 N C -0.683 174.606 175.510 -0.370 0.000 1.238 182 N CA -0.484 52.328 53.050 -0.397 0.000 0.971 182 N CB 1.477 39.618 38.487 -0.577 0.000 1.195 182 N HN 0.533 nan 8.380 nan 0.000 0.583 183 S N -0.539 114.883 115.700 -0.463 0.000 2.751 183 S HA 0.292 4.966 4.470 0.340 0.000 0.247 183 S C -0.660 173.847 174.600 -0.155 0.000 1.103 183 S CA -0.657 57.313 58.200 -0.383 0.000 1.090 183 S CB -0.486 62.368 63.200 -0.577 0.000 0.928 183 S HN 0.518 nan 8.310 nan 0.000 0.502 184 W N 3.382 124.523 121.300 -0.266 0.000 2.570 184 W HA 0.400 5.265 4.660 0.342 0.000 0.410 184 W C 0.770 177.253 176.519 -0.060 0.000 0.889 184 W CA -0.216 56.987 57.345 -0.236 0.000 2.386 184 W CB -1.197 28.012 29.460 -0.417 0.000 1.228 184 W HN 0.705 nan 8.180 nan 0.000 0.692 185 T N -3.565 111.065 114.554 0.126 0.000 0.541 185 T HA -0.262 4.292 4.350 0.340 0.000 0.774 185 T C 0.904 175.711 174.700 0.179 0.000 0.992 185 T CA 0.900 63.072 62.100 0.121 0.000 4.077 185 T CB -0.829 68.109 68.868 0.116 0.000 2.303 185 T HN 0.263 nan 8.240 nan 0.000 0.398 186 T N -1.340 113.300 114.554 0.143 0.000 3.118 186 T HA 0.105 4.659 4.350 0.340 0.000 0.260 186 T C 1.718 176.514 174.700 0.160 0.000 1.139 186 T CA 1.286 63.480 62.100 0.157 0.000 1.085 186 T CB -0.245 68.695 68.868 0.121 0.000 0.934 186 T HN 0.782 nan 8.240 nan 0.000 0.518 187 Q N -0.548 119.353 119.800 0.170 0.000 2.297 187 Q HA 0.095 4.639 4.340 0.340 0.000 0.204 187 Q C 0.298 176.416 176.000 0.197 0.000 0.962 187 Q CA 0.291 56.183 55.803 0.148 0.000 0.879 187 Q CB 0.053 28.868 28.738 0.129 0.000 0.947 187 Q HN 0.749 nan 8.270 nan 0.000 0.462 188 W N 0.976 122.345 121.300 0.114 0.000 2.365 188 W HA 0.402 5.267 4.660 0.342 0.000 0.316 188 W C 0.810 177.420 176.519 0.150 0.000 1.164 188 W CA 1.076 58.519 57.345 0.163 0.000 1.204 188 W CB 0.440 30.076 29.460 0.293 0.000 1.213 188 W HN 0.324 nan 8.180 nan 0.000 0.539 189 G N 3.868 112.193 108.800 -0.791 0.000 2.552 189 G HA2 -0.313 3.851 3.960 0.340 0.000 0.265 189 G HA3 -0.313 3.851 3.960 0.340 0.000 0.265 189 G C -0.404 174.315 174.900 -0.302 0.000 1.234 189 G CA 0.085 44.695 45.100 -0.816 0.000 0.944 189 G HN 0.678 nan 8.290 nan 0.000 0.568 190 E N 1.887 122.022 120.200 -0.108 0.000 1.964 190 E HA 0.360 4.914 4.350 0.340 0.000 0.264 190 E C -0.016 176.650 176.600 0.109 0.000 1.120 190 E CA -0.038 56.349 56.400 -0.020 0.000 1.061 190 E CB 0.180 29.880 29.700 0.001 0.000 1.190 190 E HN 0.415 nan 8.360 nan 0.000 0.459 191 E N 1.032 121.284 120.200 0.086 0.000 2.328 191 E HA -0.277 4.276 4.350 0.340 0.000 0.233 191 E C 0.798 177.560 176.600 0.271 0.000 1.219 191 E CA 1.109 57.601 56.400 0.154 0.000 0.717 191 E CB -1.620 28.157 29.700 0.128 0.000 1.210 191 E HN 1.027 nan 8.360 nan 0.000 0.381 192 G N -1.604 107.356 108.800 0.268 0.000 2.176 192 G HA2 -0.342 3.822 3.960 0.340 0.000 0.232 192 G HA3 -0.342 3.822 3.960 0.340 0.000 0.232 192 G C -0.025 174.989 174.900 0.190 0.000 0.986 192 G CA 0.312 45.581 45.100 0.282 0.000 0.643 192 G HN 0.294 nan 8.290 nan 0.000 0.522 193 Y N -0.437 119.980 120.300 0.195 0.000 2.496 193 Y HA 0.789 5.543 4.550 0.340 0.000 0.331 193 Y C 0.523 176.473 175.900 0.083 0.000 1.140 193 Y CA -0.789 57.399 58.100 0.147 0.000 1.166 193 Y CB 1.741 40.247 38.460 0.077 0.000 1.249 193 Y HN 0.262 nan 8.280 nan 0.000 0.479 194 I N 1.429 122.070 120.570 0.118 0.000 2.730 194 I HA 0.536 4.910 4.170 0.340 0.000 0.298 194 I C -1.303 174.735 176.117 -0.131 0.000 1.089 194 I CA -0.934 60.219 61.300 -0.246 0.000 1.041 194 I CB 1.595 39.103 38.000 -0.820 0.000 1.235 194 I HN 0.616 nan 8.210 nan 0.000 0.423 195 R N 7.382 127.783 120.500 -0.165 0.000 2.393 195 R HA 0.629 5.173 4.340 0.340 0.000 0.310 195 R C -0.849 175.395 176.300 -0.093 0.000 0.968 195 R CA -0.662 55.391 56.100 -0.078 0.000 0.867 195 R CB 1.805 31.953 30.300 -0.254 0.000 1.124 195 R HN 0.606 nan 8.270 nan 0.000 0.450 196 I N -0.905 119.718 120.570 0.088 0.000 2.646 196 I HA 0.665 5.039 4.170 0.340 0.000 0.299 196 I C -0.010 176.262 176.117 0.258 0.000 1.036 196 I CA -1.187 60.193 61.300 0.133 0.000 1.074 196 I CB 2.076 40.177 38.000 0.169 0.000 1.258 196 I HN 0.576 nan 8.210 nan 0.000 0.430 197 A N 4.655 127.594 122.820 0.200 0.000 2.531 197 A HA 0.179 4.703 4.320 0.340 0.000 0.236 197 A C 0.006 177.712 177.584 0.203 0.000 1.062 197 A CA 0.032 52.178 52.037 0.182 0.000 0.760 197 A CB 0.190 19.269 19.000 0.131 0.000 0.995 197 A HN 0.854 nan 8.150 nan 0.000 0.501 198 K N 1.193 121.634 120.400 0.069 0.000 2.182 198 K HA 0.538 5.062 4.320 0.340 0.000 0.262 198 K C 0.703 177.288 176.600 -0.025 0.000 0.957 198 K CA 0.235 56.478 56.287 -0.073 0.000 0.842 198 K CB 0.880 33.049 32.500 -0.553 0.000 1.099 198 K HN 1.546 nan 8.250 nan 0.000 0.438 199 G N 1.703 110.535 108.800 0.054 0.000 2.192 199 G HA2 -0.231 3.933 3.960 0.340 0.000 0.193 199 G HA3 -0.231 3.933 3.960 0.340 0.000 0.193 199 G C 0.116 175.059 174.900 0.073 0.000 0.999 199 G CA 0.272 45.395 45.100 0.039 0.000 0.659 199 G HN 0.764 nan 8.290 nan 0.000 0.503 200 S N -0.417 115.348 115.700 0.108 0.000 2.952 200 S HA 0.405 5.078 4.470 0.340 0.000 0.251 200 S C 0.526 175.194 174.600 0.113 0.000 1.021 200 S CA 0.743 59.000 58.200 0.095 0.000 1.067 200 S CB 0.201 63.451 63.200 0.083 0.000 1.002 200 S HN 1.248 nan 8.310 nan 0.000 0.574 201 N N 2.470 121.256 118.700 0.143 0.000 2.727 201 N HA -0.168 4.776 4.740 0.340 0.000 0.249 201 N C -0.567 175.023 175.510 0.133 0.000 1.048 201 N CA 0.540 53.670 53.050 0.134 0.000 0.714 201 N CB -1.204 37.337 38.487 0.090 0.000 0.959 201 N HN 0.604 nan 8.380 nan 0.000 0.544 202 Q N -0.337 119.566 119.800 0.173 0.000 2.283 202 Q HA 0.036 4.580 4.340 0.340 0.000 0.301 202 Q C 1.148 177.255 176.000 0.179 0.000 1.063 202 Q CA 1.108 57.020 55.803 0.180 0.000 0.952 202 Q CB -0.012 28.858 28.738 0.219 0.000 1.166 202 Q HN 0.607 nan 8.270 nan 0.000 0.381 203 c N 1.208 119.907 118.600 0.164 0.000 4.326 203 c HA -0.226 4.547 4.570 0.340 0.000 0.284 203 c C 1.108 175.230 174.090 0.053 0.000 1.419 203 c CA 0.313 56.724 56.329 0.137 0.000 1.920 203 c CB -2.822 39.845 42.510 0.261 0.000 1.306 203 c HN 1.017 nan 8.230 nan 0.000 0.786 204 L N -2.845 118.410 121.223 0.053 0.000 4.040 204 L HA -0.266 4.278 4.340 0.340 0.000 0.410 204 L C 1.451 178.319 176.870 -0.003 0.000 1.187 204 L CA 0.623 55.475 54.840 0.021 0.000 0.956 204 L CB -1.783 40.275 42.059 -0.002 0.000 2.022 204 L HN 0.527 nan 8.230 nan 0.000 0.897 205 V N 1.178 121.096 119.914 0.006 0.000 2.568 205 V HA -0.251 4.073 4.120 0.340 0.000 0.253 205 V C 2.434 178.466 176.094 -0.104 0.000 1.072 205 V CA 2.619 64.873 62.300 -0.077 0.000 1.084 205 V CB -0.249 31.496 31.823 -0.129 0.000 0.676 205 V HN 0.733 nan 8.190 nan 0.000 0.469 206 K N -1.185 119.199 120.400 -0.027 0.000 2.459 206 K HA -0.029 4.495 4.320 0.340 0.000 0.193 206 K C 1.490 178.073 176.600 -0.029 0.000 1.030 206 K CA 0.859 57.136 56.287 -0.017 0.000 1.026 206 K CB -0.076 32.451 32.500 0.046 0.000 0.809 206 K HN 0.383 nan 8.250 nan 0.000 0.504 207 E N 1.463 121.644 120.200 -0.033 0.000 2.158 207 E HA -0.080 4.474 4.350 0.340 0.000 0.191 207 E C 0.080 176.658 176.600 -0.037 0.000 0.982 207 E CA 0.874 57.258 56.400 -0.027 0.000 0.823 207 E CB 0.314 30.000 29.700 -0.023 0.000 0.766 207 E HN 0.506 nan 8.360 nan 0.000 0.468 208 E N -0.008 120.160 120.200 -0.053 0.000 3.544 208 E HA 0.377 4.931 4.350 0.340 0.000 0.264 208 E C -1.482 175.081 176.600 -0.061 0.000 1.225 208 E CA -0.202 56.169 56.400 -0.049 0.000 1.045 208 E CB 0.638 30.311 29.700 -0.045 0.000 1.338 208 E HN 0.030 nan 8.360 nan 0.000 0.395 209 A N 1.463 124.236 122.820 -0.077 0.000 2.301 209 A HA 0.771 5.294 4.320 0.340 0.000 0.312 209 A C -0.167 177.358 177.584 -0.098 0.000 1.182 209 A CA -0.192 51.782 52.037 -0.104 0.000 0.826 209 A CB 1.036 19.949 19.000 -0.145 0.000 1.134 209 A HN 0.436 nan 8.150 nan 0.000 0.501 210 S N 0.562 116.221 115.700 -0.068 0.000 2.625 210 S HA 0.841 5.515 4.470 0.340 0.000 0.271 210 S C -0.658 173.903 174.600 -0.065 0.000 1.161 210 S CA -0.237 57.944 58.200 -0.032 0.000 0.820 210 S CB 1.494 64.805 63.200 0.186 0.000 1.137 210 S HN 1.681 nan 8.310 nan 0.000 0.470 211 S N -0.218 115.371 115.700 -0.184 0.000 2.537 211 S HA 0.735 5.409 4.470 0.340 0.000 0.270 211 S C -0.301 173.968 174.600 -0.552 0.000 1.142 211 S CA -0.192 57.846 58.200 -0.269 0.000 0.870 211 S CB 1.224 64.321 63.200 -0.172 0.000 1.112 211 S HN 1.744 nan 8.310 nan 0.000 0.466 212 A N 2.339 124.645 122.820 -0.858 0.000 2.466 212 A HA 0.541 5.065 4.320 0.340 0.000 0.238 212 A C -0.302 177.193 177.584 -0.147 0.000 1.074 212 A CA -0.094 51.581 52.037 -0.604 0.000 0.774 212 A CB 0.047 18.795 19.000 -0.421 0.000 1.015 212 A HN 0.913 nan 8.150 nan 0.000 0.498 213 V N 2.559 122.433 119.914 -0.067 0.000 2.384 213 V HA 0.400 4.724 4.120 0.340 0.000 0.287 213 V C -0.291 175.832 176.094 0.047 0.000 1.020 213 V CA -0.426 61.890 62.300 0.027 0.000 0.850 213 V CB 1.370 33.212 31.823 0.030 0.000 0.987 213 V HN 0.619 nan 8.190 nan 0.000 0.436 214 V N 4.232 124.191 119.914 0.074 0.000 2.417 214 V HA 0.623 4.947 4.120 0.340 0.000 0.291 214 V C 1.036 177.173 176.094 0.070 0.000 1.024 214 V CA -0.299 62.074 62.300 0.120 0.000 0.861 214 V CB 1.518 33.463 31.823 0.203 0.000 0.985 214 V HN 0.961 nan 8.190 nan 0.000 0.436 215 G N 0.000 108.846 108.800 0.077 0.000 5.446 215 G HA2 0.000 4.164 3.960 0.340 0.000 0.244 215 G HA3 0.000 4.164 3.960 0.340 0.000 0.244 215 G CA 0.000 45.124 45.100 0.041 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925