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 3i06_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQENN GAVYTEDSYP YASGEGISPP DATA SEQUENCE cTTSGHTVGA TITGHVELPQ DEAQIAAWLA VNGPVAVAVD ASSWMTYTGG DATA SEQUENCE VMTScVSEQL DHGVLLVGYN DSAAVPYWII 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 0.000 177.639 177.584 0.092 0.000 1.274 1 A CA 0.000 52.088 52.037 0.085 0.000 0.836 1 A CB 0.000 19.065 19.000 0.109 0.000 0.831 2 P HA 0.506 nan 4.420 nan 0.000 0.270 2 P C 1.117 178.473 177.300 0.094 0.000 1.223 2 P CA 0.283 63.413 63.100 0.049 0.000 0.785 2 P CB 0.602 32.289 31.700 -0.022 0.000 0.923 3 A N 0.627 123.457 122.820 0.015 0.000 1.972 3 A HA 0.288 4.605 4.320 -0.006 0.000 0.219 3 A C 1.013 178.573 177.584 -0.039 0.000 1.169 3 A CA 1.645 53.690 52.037 0.013 0.000 0.635 3 A CB -0.656 18.321 19.000 -0.038 0.000 0.810 3 A HN 0.799 nan 8.150 nan 0.000 0.446 4 A N -1.819 120.868 122.820 -0.222 0.000 2.547 4 A HA 0.616 4.933 4.320 -0.006 0.000 0.297 4 A C -1.180 176.060 177.584 -0.573 0.000 1.056 4 A CA -0.350 51.402 52.037 -0.475 0.000 0.688 4 A CB 1.403 20.218 19.000 -0.308 0.000 1.282 4 A HN 0.575 nan 8.150 nan 0.000 0.400 5 V N 1.470 120.903 119.914 -0.801 0.000 2.888 5 V HA 0.676 4.792 4.120 -0.006 0.000 0.309 5 V C -1.598 174.232 176.094 -0.439 0.000 1.114 5 V CA -0.496 61.436 62.300 -0.612 0.000 0.940 5 V CB 2.322 33.781 31.823 -0.608 0.000 1.021 5 V HN 0.953 nan 8.190 nan 0.000 0.426 6 D N 1.899 122.066 120.400 -0.388 0.000 2.478 6 D HA 0.274 4.911 4.640 -0.006 0.000 0.240 6 D C -0.040 176.131 176.300 -0.215 0.000 1.364 6 D CA -0.449 53.430 54.000 -0.201 0.000 0.987 6 D CB 1.165 41.885 40.800 -0.134 0.000 1.328 6 D HN 0.475 nan 8.370 nan 0.000 0.584 7 W N 2.677 123.992 121.300 0.024 0.000 2.525 7 W HA 0.018 4.675 4.660 -0.006 0.000 0.259 7 W C 2.121 178.645 176.519 0.009 0.000 1.253 7 W CA 0.065 57.434 57.345 0.040 0.000 1.262 7 W CB 0.123 29.638 29.460 0.091 0.000 1.122 7 W HN 0.315 nan 8.180 nan 0.000 0.607 8 R N 0.198 120.779 120.500 0.136 0.000 2.096 8 R HA -0.132 4.205 4.340 -0.006 0.000 0.235 8 R C 2.323 178.624 176.300 0.002 0.000 1.127 8 R CA 1.451 57.577 56.100 0.042 0.000 0.968 8 R CB -0.867 29.402 30.300 -0.051 0.000 0.861 8 R HN 0.147 nan 8.270 nan 0.000 0.440 9 A N 0.987 123.786 122.820 -0.035 0.000 2.067 9 A HA -0.080 4.236 4.320 -0.006 0.000 0.219 9 A C 1.748 179.325 177.584 -0.013 0.000 1.158 9 A CA 0.919 52.926 52.037 -0.050 0.000 0.661 9 A CB -0.121 18.819 19.000 -0.101 0.000 0.801 9 A HN 0.083 nan 8.150 nan 0.000 0.452 10 R N -1.167 119.356 120.500 0.038 0.000 2.299 10 R HA 0.083 4.419 4.340 -0.006 0.000 0.197 10 R C 1.306 177.695 176.300 0.149 0.000 0.971 10 R CA 0.741 56.931 56.100 0.150 0.000 1.030 10 R CB -0.521 29.971 30.300 0.321 0.000 0.932 10 R HN 0.787 nan 8.270 nan 0.000 0.477 11 G N 0.150 108.950 108.800 0.000 0.000 2.143 11 G HA2 -0.328 3.629 3.960 -0.006 0.000 0.248 11 G HA3 -0.328 3.629 3.960 -0.006 0.000 0.248 11 G C 0.733 175.245 174.900 -0.646 0.000 0.991 11 G CA 0.428 45.419 45.100 -0.182 0.000 0.689 11 G HN 0.459 nan 8.290 nan 0.000 0.522 12 A N -0.980 121.602 122.820 -0.397 0.000 2.275 12 A HA 0.654 4.971 4.320 -0.006 0.000 0.212 12 A C 0.873 178.341 177.584 -0.194 0.000 1.201 12 A CA 1.139 52.875 52.037 -0.502 0.000 0.843 12 A CB 0.487 19.571 19.000 0.140 0.000 0.873 12 A HN 1.054 nan 8.150 nan 0.000 0.492 13 V N 1.458 121.318 119.914 -0.090 0.000 2.448 13 V HA 0.368 4.484 4.120 -0.006 0.000 0.295 13 V C 0.618 176.733 176.094 0.034 0.000 1.025 13 V CA -0.346 61.980 62.300 0.044 0.000 0.859 13 V CB 1.244 33.162 31.823 0.158 0.000 0.988 13 V HN 0.477 nan 8.190 nan 0.000 0.431 14 T N 2.394 116.982 114.554 0.058 0.000 2.766 14 T HA 0.606 4.953 4.350 -0.006 0.000 0.295 14 T C 0.562 175.316 174.700 0.090 0.000 1.024 14 T CA 0.103 62.241 62.100 0.063 0.000 1.018 14 T CB 0.962 69.870 68.868 0.067 0.000 1.002 14 T HN 1.218 nan 8.240 nan 0.000 0.532 15 A N 1.192 124.060 122.820 0.081 0.000 2.507 15 A HA 0.433 4.750 4.320 -0.006 0.000 0.235 15 A C 0.593 178.225 177.584 0.080 0.000 1.070 15 A CA -0.644 51.448 52.037 0.092 0.000 0.768 15 A CB -0.337 18.708 19.000 0.075 0.000 1.011 15 A HN 0.895 nan 8.150 nan 0.000 0.502 16 V N 2.945 122.904 119.914 0.075 0.000 2.585 16 V HA 0.079 4.196 4.120 -0.006 0.000 0.296 16 V C 0.762 176.855 176.094 -0.001 0.000 1.035 16 V CA 0.498 62.801 62.300 0.006 0.000 1.084 16 V CB 0.288 32.108 31.823 -0.005 0.000 0.953 16 V HN 0.937 nan 8.190 nan 0.000 0.483 17 K N 2.754 123.124 120.400 -0.050 0.000 2.393 17 K HA 0.530 4.846 4.320 -0.006 0.000 0.241 17 K C -0.863 175.597 176.600 -0.233 0.000 1.055 17 K CA -0.888 55.352 56.287 -0.079 0.000 0.951 17 K CB 0.859 33.388 32.500 0.048 0.000 1.285 17 K HN 0.600 nan 8.250 nan 0.000 0.500 18 D N 1.241 121.458 120.400 -0.304 0.000 2.389 18 D HA 0.034 4.671 4.640 -0.006 0.000 0.256 18 D C 0.363 176.410 176.300 -0.421 0.000 1.239 18 D CA -0.264 53.582 54.000 -0.257 0.000 0.925 18 D CB 1.046 41.809 40.800 -0.061 0.000 1.145 18 D HN 0.550 nan 8.370 nan 0.000 0.542 19 Q N 2.710 122.141 119.800 -0.614 0.000 2.297 19 Q HA 0.152 4.489 4.340 -0.006 0.000 0.204 19 Q C 1.175 177.214 176.000 0.065 0.000 0.962 19 Q CA 0.658 56.160 55.803 -0.501 0.000 0.879 19 Q CB 0.021 28.463 28.738 -0.495 0.000 0.947 19 Q HN 0.478 nan 8.270 nan 0.000 0.462 20 G N 1.637 110.446 108.800 0.015 0.000 2.575 20 G HA2 -0.375 3.582 3.960 -0.006 0.000 0.267 20 G HA3 -0.375 3.582 3.960 -0.006 0.000 0.267 20 G C -0.349 174.569 174.900 0.029 0.000 1.264 20 G CA 0.233 45.362 45.100 0.048 0.000 0.935 20 G HN 0.483 nan 8.290 nan 0.000 0.568 21 Q N -0.357 119.460 119.800 0.028 0.000 2.414 21 Q HA 0.428 4.765 4.340 -0.006 0.000 0.286 21 Q C 0.191 176.209 176.000 0.030 0.000 0.941 21 Q CA 0.038 55.844 55.803 0.005 0.000 0.951 21 Q CB 0.104 28.837 28.738 -0.009 0.000 1.188 21 Q HN 0.631 nan 8.270 nan 0.000 0.418 22 c N -1.021 117.621 118.600 0.070 0.000 2.547 22 c HA 0.662 5.228 4.570 -0.006 0.000 0.313 22 c C 1.088 175.246 174.090 0.112 0.000 1.191 22 c CA -0.583 55.804 56.329 0.096 0.000 1.474 22 c CB 1.012 43.611 42.510 0.148 0.000 2.081 22 c HN 0.641 nan 8.230 nan 0.000 0.476 23 G N 3.460 112.324 108.800 0.107 0.000 3.401 23 G HA2 0.268 4.225 3.960 -0.006 0.000 0.251 23 G HA3 0.268 4.225 3.960 -0.006 0.000 0.251 23 G C 0.792 175.822 174.900 0.218 0.000 0.960 23 G CA 0.446 45.615 45.100 0.116 0.000 1.900 23 G HN 1.168 nan 8.290 nan 0.000 0.645 24 S N -1.218 114.564 115.700 0.136 0.000 2.575 24 S HA -0.048 4.418 4.470 -0.006 0.000 0.237 24 S C 2.172 176.660 174.600 -0.187 0.000 0.975 24 S CA 0.232 58.370 58.200 -0.103 0.000 0.960 24 S CB -0.838 62.399 63.200 0.062 0.000 0.822 24 S HN 0.729 nan 8.310 nan 0.000 0.472 25 C N 1.241 120.549 119.300 0.013 0.000 2.403 25 C HA -0.077 4.379 4.460 -0.006 0.000 0.277 25 C C 2.682 177.654 174.990 -0.030 0.000 1.248 25 C CA 0.563 59.604 59.018 0.038 0.000 1.762 25 C CB -2.077 25.708 27.740 0.075 0.000 2.014 25 C HN 0.882 nan 8.230 nan 0.000 0.486 26 W N 2.394 123.667 121.300 -0.045 0.000 2.363 26 W HA 0.033 4.691 4.660 -0.004 0.000 0.296 26 W C 2.218 178.638 176.519 -0.165 0.000 1.212 26 W CA 1.327 58.600 57.345 -0.120 0.000 1.260 26 W CB -1.500 27.868 29.460 -0.152 0.000 1.131 26 W HN 0.479 nan 8.180 nan 0.000 0.530 27 A N 0.923 123.076 122.820 -1.112 0.000 1.897 27 A HA -0.053 4.264 4.320 -0.006 0.000 0.215 27 A C 1.883 179.054 177.584 -0.689 0.000 1.181 27 A CA 1.350 52.734 52.037 -1.087 0.000 0.620 27 A CB -1.400 16.709 19.000 -1.485 0.000 0.821 27 A HN 0.188 nan 8.150 nan 0.000 0.443 28 F N 0.198 119.867 119.950 -0.467 0.000 2.171 28 F HA -0.135 4.389 4.527 -0.005 0.000 0.300 28 F C 2.959 178.630 175.800 -0.215 0.000 1.090 28 F CA 1.523 59.333 58.000 -0.317 0.000 1.293 28 F CB -0.360 38.464 39.000 -0.294 0.000 1.013 28 F HN 0.275 nan 8.300 nan 0.000 0.486 29 S N -0.092 115.582 115.700 -0.043 0.000 2.356 29 S HA -0.169 4.298 4.470 -0.006 0.000 0.223 29 S C 2.322 176.893 174.600 -0.048 0.000 1.032 29 S CA 1.209 59.393 58.200 -0.027 0.000 1.005 29 S CB -0.570 62.617 63.200 -0.022 0.000 0.867 29 S HN 0.284 nan 8.310 nan 0.000 0.449 30 A N 1.855 124.570 122.820 -0.176 0.000 1.873 30 A HA 0.045 4.362 4.320 -0.006 0.000 0.215 30 A C 2.146 179.702 177.584 -0.047 0.000 1.186 30 A CA 1.461 53.338 52.037 -0.267 0.000 0.616 30 A CB -0.708 17.921 19.000 -0.619 0.000 0.823 30 A HN 0.566 nan 8.150 nan 0.000 0.442 31 I N 0.028 120.508 120.570 -0.150 0.000 2.252 31 I HA -0.154 4.013 4.170 -0.006 0.000 0.245 31 I C 2.679 178.781 176.117 -0.024 0.000 1.102 31 I CA 1.469 62.702 61.300 -0.112 0.000 1.385 31 I CB -1.948 35.893 38.000 -0.265 0.000 1.064 31 I HN 0.361 nan 8.210 nan 0.000 0.414 32 G N 1.304 110.096 108.800 -0.013 0.000 2.422 32 G HA2 -0.320 3.637 3.960 -0.006 0.000 0.218 32 G HA3 -0.320 3.637 3.960 -0.006 0.000 0.218 32 G C 1.512 176.469 174.900 0.096 0.000 1.146 32 G CA 0.814 45.942 45.100 0.048 0.000 0.769 32 G HN 0.443 nan 8.290 nan 0.000 0.547 33 N N 0.623 119.399 118.700 0.128 0.000 2.069 33 N HA -0.139 4.597 4.740 -0.006 0.000 0.191 33 N C 2.272 177.887 175.510 0.176 0.000 1.031 33 N CA 1.819 54.973 53.050 0.173 0.000 0.852 33 N CB -0.208 38.438 38.487 0.265 0.000 1.018 33 N HN 0.197 nan 8.380 nan 0.000 0.423 34 V N 1.589 121.620 119.914 0.196 0.000 2.343 34 V HA -0.189 3.927 4.120 -0.006 0.000 0.247 34 V C 2.245 178.455 176.094 0.194 0.000 1.051 34 V CA 1.745 64.153 62.300 0.180 0.000 1.036 34 V CB -0.668 31.241 31.823 0.143 0.000 0.654 34 V HN 0.344 nan 8.190 nan 0.000 0.451 35 E N -0.575 119.718 120.200 0.154 0.000 2.058 35 E HA -0.255 4.091 4.350 -0.006 0.000 0.194 35 E C 2.282 179.037 176.600 0.259 0.000 0.997 35 E CA 1.947 58.462 56.400 0.192 0.000 0.801 35 E CB -0.339 29.435 29.700 0.123 0.000 0.746 35 E HN 0.642 nan 8.360 nan 0.000 0.450 36 C N 0.898 120.311 119.300 0.187 0.000 2.453 36 C HA -0.090 4.366 4.460 -0.006 0.000 0.277 36 C C 2.604 177.711 174.990 0.195 0.000 1.262 36 C CA 0.296 59.414 59.018 0.166 0.000 1.718 36 C CB -0.683 27.105 27.740 0.080 0.000 2.031 36 C HN 0.442 nan 8.230 nan 0.000 0.480 37 Q N -0.471 119.432 119.800 0.171 0.000 2.124 37 Q HA -0.186 4.150 4.340 -0.006 0.000 0.202 37 Q C 2.050 178.194 176.000 0.240 0.000 0.977 37 Q CA 1.346 57.240 55.803 0.152 0.000 0.850 37 Q CB -0.607 28.220 28.738 0.149 0.000 0.901 37 Q HN 0.889 nan 8.270 nan 0.000 0.429 38 W N 0.292 121.677 121.300 0.142 0.000 2.358 38 W HA -0.236 4.420 4.660 -0.007 0.000 0.303 38 W C 1.888 178.594 176.519 0.311 0.000 1.208 38 W CA 1.026 58.487 57.345 0.194 0.000 1.274 38 W CB -0.458 29.066 29.460 0.106 0.000 1.138 38 W HN 0.145 nan 8.180 nan 0.000 0.515 39 F N 1.468 121.514 119.950 0.160 0.000 2.095 39 F HA -0.242 4.283 4.527 -0.003 0.000 0.298 39 F C 2.270 178.041 175.800 -0.048 0.000 1.104 39 F CA 2.249 60.279 58.000 0.049 0.000 1.232 39 F CB -0.851 38.214 39.000 0.109 0.000 0.987 39 F HN -0.280 nan 8.300 nan 0.000 0.475 40 L N 0.116 121.370 121.223 0.051 0.000 2.265 40 L HA -0.130 4.207 4.340 -0.006 0.000 0.215 40 L C 2.317 179.051 176.870 -0.227 0.000 1.117 40 L CA 0.846 55.622 54.840 -0.106 0.000 0.782 40 L CB -0.963 41.063 42.059 -0.055 0.000 0.914 40 L HN 0.275 nan 8.230 nan 0.000 0.441 41 A N -0.130 122.551 122.820 -0.233 0.000 2.291 41 A HA 0.369 4.686 4.320 -0.006 0.000 0.220 41 A C 1.464 178.642 177.584 -0.676 0.000 1.262 41 A CA 0.600 52.451 52.037 -0.311 0.000 0.867 41 A CB -0.589 18.323 19.000 -0.147 0.000 0.888 41 A HN 0.496 nan 8.150 nan 0.000 0.487 42 G N -0.343 108.029 108.800 -0.713 0.000 2.207 42 G HA2 -0.140 3.816 3.960 -0.006 0.000 0.216 42 G HA3 -0.140 3.816 3.960 -0.006 0.000 0.216 42 G C -0.261 174.062 174.900 -0.962 0.000 1.053 42 G CA 0.072 44.708 45.100 -0.774 0.000 0.764 42 G HN 0.732 nan 8.290 nan 0.000 0.495 43 H N -1.047 117.706 119.070 -0.528 0.000 2.865 43 H HA 0.474 5.027 4.556 -0.006 0.000 0.372 43 H C -2.551 172.687 175.328 -0.150 0.000 1.173 43 H CA -1.832 53.976 56.048 -0.400 0.000 1.147 43 H CB 1.731 31.019 29.762 -0.791 0.000 1.805 43 H HN 0.071 nan 8.280 nan 0.000 0.553 44 P HA -0.042 nan 4.420 nan 0.000 0.269 44 P C -0.052 177.506 177.300 0.431 0.000 1.209 44 P CA -0.483 62.786 63.100 0.282 0.000 0.776 44 P CB 0.600 32.438 31.700 0.229 0.000 0.876 45 L N 3.163 124.679 121.223 0.488 0.000 2.462 45 L HA 0.212 4.549 4.340 -0.006 0.000 0.272 45 L C -0.245 176.788 176.870 0.273 0.000 1.166 45 L CA 1.440 56.506 54.840 0.376 0.000 0.880 45 L CB -0.368 41.768 42.059 0.129 0.000 1.142 45 L HN 0.333 nan 8.230 nan 0.000 0.473 46 T N 4.221 118.943 114.554 0.280 0.000 2.881 46 T HA 0.275 4.621 4.350 -0.006 0.000 0.290 46 T C -0.580 174.197 174.700 0.128 0.000 1.000 46 T CA -0.630 61.589 62.100 0.198 0.000 0.978 46 T CB 1.163 70.164 68.868 0.221 0.000 0.997 46 T HN 0.583 nan 8.240 nan 0.000 0.443 47 N N 2.759 121.513 118.700 0.090 0.000 2.497 47 N HA 0.412 5.149 4.740 -0.006 0.000 0.271 47 N C -0.810 174.716 175.510 0.027 0.000 1.142 47 N CA -0.017 53.068 53.050 0.057 0.000 0.965 47 N CB 0.222 38.744 38.487 0.058 0.000 1.077 47 N HN 0.494 nan 8.380 nan 0.000 0.462 48 L N 0.616 121.833 121.223 -0.010 0.000 2.271 48 L HA 0.494 4.830 4.340 -0.006 0.000 0.265 48 L C 0.194 177.012 176.870 -0.088 0.000 1.013 48 L CA -1.152 53.659 54.840 -0.048 0.000 0.820 48 L CB 1.569 43.580 42.059 -0.079 0.000 1.352 48 L HN 0.417 nan 8.230 nan 0.000 0.443 49 S N -0.432 115.208 115.700 -0.100 0.000 2.410 49 S HA 0.177 4.644 4.470 -0.006 0.000 0.304 49 S C 0.484 174.897 174.600 -0.311 0.000 1.095 49 S CA -0.516 57.592 58.200 -0.152 0.000 1.089 49 S CB 0.709 63.865 63.200 -0.074 0.000 0.968 49 S HN 0.598 nan 8.310 nan 0.000 0.480 50 E N 3.048 122.986 120.200 -0.437 0.000 2.106 50 E HA -0.117 4.230 4.350 -0.006 0.000 0.192 50 E C 1.849 178.157 176.600 -0.487 0.000 0.984 50 E CA 0.927 56.945 56.400 -0.638 0.000 0.806 50 E CB -0.099 28.888 29.700 -1.188 0.000 0.750 50 E HN 0.695 nan 8.360 nan 0.000 0.458 51 Q N 0.269 119.865 119.800 -0.340 0.000 2.170 51 Q HA -0.127 4.210 4.340 -0.006 0.000 0.203 51 Q C 2.006 177.527 176.000 -0.798 0.000 0.976 51 Q CA 1.450 57.006 55.803 -0.411 0.000 0.858 51 Q CB -0.203 28.372 28.738 -0.272 0.000 0.907 51 Q HN 0.401 nan 8.270 nan 0.000 0.433 52 M N -0.806 118.175 119.600 -1.031 0.000 2.073 52 M HA -0.248 4.229 4.480 -0.006 0.000 0.258 52 M C 1.552 177.509 176.300 -0.572 0.000 1.070 52 M CA 1.724 56.492 55.300 -0.887 0.000 1.103 52 M CB -0.152 32.219 32.600 -0.381 0.000 1.321 52 M HN 0.369 nan 8.290 nan 0.000 0.405 53 L N -0.546 120.369 121.223 -0.513 0.000 2.027 53 L HA -0.180 4.157 4.340 -0.006 0.000 0.206 53 L C 2.437 179.100 176.870 -0.344 0.000 1.074 53 L CA 0.945 55.487 54.840 -0.496 0.000 0.745 53 L CB -0.769 41.019 42.059 -0.451 0.000 0.898 53 L HN 0.199 nan 8.230 nan 0.000 0.433 54 V N -0.795 118.911 119.914 -0.348 0.000 2.332 54 V HA -0.295 3.821 4.120 -0.006 0.000 0.248 54 V C 2.522 178.553 176.094 -0.104 0.000 1.055 54 V CA 2.204 64.423 62.300 -0.136 0.000 1.038 54 V CB -0.441 31.288 31.823 -0.157 0.000 0.651 54 V HN 0.374 nan 8.190 nan 0.000 0.450 55 S N -1.791 113.797 115.700 -0.187 0.000 2.406 55 S HA -0.108 4.359 4.470 -0.006 0.000 0.224 55 S C 1.768 176.297 174.600 -0.119 0.000 1.030 55 S CA 1.457 59.594 58.200 -0.105 0.000 0.958 55 S CB -0.121 63.063 63.200 -0.027 0.000 0.811 55 S HN 0.663 nan 8.310 nan 0.000 0.489 56 c N 0.740 119.183 118.600 -0.261 0.000 2.935 56 c HA 0.247 4.814 4.570 -0.006 0.000 0.308 56 c C 0.793 174.527 174.090 -0.593 0.000 1.263 56 c CA -0.888 55.290 56.329 -0.252 0.000 1.738 56 c CB -0.564 41.913 42.510 -0.055 0.000 2.237 56 c HN 0.474 nan 8.230 nan 0.000 0.600 57 D N 1.649 121.441 120.400 -1.014 0.000 2.402 57 D HA 0.075 4.712 4.640 -0.006 0.000 0.235 57 D C 0.978 176.988 176.300 -0.482 0.000 1.226 57 D CA 0.325 53.566 54.000 -1.265 0.000 0.918 57 D CB 0.453 40.609 40.800 -1.073 0.000 1.043 57 D HN 0.129 nan 8.370 nan 0.000 0.506 58 K N 2.254 122.507 120.400 -0.245 0.000 2.487 58 K HA 0.034 4.350 4.320 -0.006 0.000 0.192 58 K C 1.415 177.961 176.600 -0.089 0.000 1.027 58 K CA 0.203 56.427 56.287 -0.105 0.000 1.054 58 K CB 0.019 32.511 32.500 -0.013 0.000 0.824 58 K HN 0.387 nan 8.250 nan 0.000 0.510 59 T N 0.982 115.486 114.554 -0.083 0.000 2.857 59 T HA -0.049 4.298 4.350 -0.006 0.000 0.266 59 T C 0.769 175.341 174.700 -0.214 0.000 1.048 59 T CA 0.969 63.014 62.100 -0.091 0.000 1.139 59 T CB 0.105 68.958 68.868 -0.025 0.000 0.874 59 T HN 0.202 nan 8.240 nan 0.000 0.455 60 D N 0.794 120.990 120.400 -0.340 0.000 2.478 60 D HA 0.367 5.004 4.640 -0.006 0.000 0.269 60 D C 0.085 176.131 176.300 -0.423 0.000 1.232 60 D CA -0.143 53.502 54.000 -0.592 0.000 1.059 60 D CB 1.121 41.237 40.800 -1.140 0.000 1.104 60 D HN 0.011 nan 8.370 nan 0.000 0.566 61 S N -0.527 114.892 115.700 -0.469 0.000 2.711 61 S HA 0.421 4.887 4.470 -0.006 0.000 0.247 61 S C 0.803 175.366 174.600 -0.062 0.000 1.079 61 S CA -0.086 57.983 58.200 -0.218 0.000 1.050 61 S CB 0.636 63.711 63.200 -0.209 0.000 0.885 61 S HN 0.761 nan 8.310 nan 0.000 0.498 62 G N 1.422 110.279 108.800 0.095 0.000 2.583 62 G HA2 -0.374 3.583 3.960 -0.006 0.000 0.292 62 G HA3 -0.374 3.583 3.960 -0.006 0.000 0.292 62 G C 0.932 176.005 174.900 0.288 0.000 1.203 62 G CA 0.365 45.596 45.100 0.218 0.000 0.987 62 G HN 0.533 nan 8.290 nan 0.000 0.554 63 c N 1.139 119.826 118.600 0.146 0.000 2.539 63 c HA 0.383 4.950 4.570 -0.006 0.000 0.271 63 c C 2.872 177.022 174.090 0.099 0.000 1.412 63 c CA 1.209 57.616 56.329 0.130 0.000 1.729 63 c CB -1.174 41.375 42.510 0.065 0.000 1.739 63 c HN 0.588 nan 8.230 nan 0.000 0.570 64 S N -0.154 115.584 115.700 0.063 0.000 2.575 64 S HA 0.429 4.895 4.470 -0.006 0.000 0.215 64 S C 0.944 175.528 174.600 -0.027 0.000 0.966 64 S CA 0.795 58.997 58.200 0.003 0.000 0.911 64 S CB 0.148 63.327 63.200 -0.035 0.000 0.780 64 S HN 0.876 nan 8.310 nan 0.000 0.514 65 G N -0.562 108.245 108.800 0.012 0.000 2.353 65 G HA2 0.433 4.390 3.960 -0.006 0.000 0.615 65 G HA3 0.433 4.390 3.960 -0.006 0.000 0.615 65 G C -0.486 173.972 174.900 -0.737 0.000 1.280 65 G CA -0.426 44.594 45.100 -0.132 0.000 1.000 65 G HN 0.826 nan 8.290 nan 0.000 0.516 66 G N -1.786 106.415 108.800 -0.998 0.000 2.315 66 G HA2 0.631 4.588 3.960 -0.006 0.000 0.294 66 G HA3 0.631 4.588 3.960 -0.006 0.000 0.294 66 G C -1.831 172.640 174.900 -0.714 0.000 1.300 66 G CA -0.286 43.953 45.100 -1.434 0.000 0.843 66 G HN 1.341 nan 8.290 nan 0.000 0.527 67 L N 0.373 121.272 121.223 -0.539 0.000 2.408 67 L HA 0.369 4.706 4.340 -0.006 0.000 0.268 67 L C 1.130 177.921 176.870 -0.132 0.000 0.986 67 L CA -1.010 53.704 54.840 -0.209 0.000 0.820 67 L CB 2.212 44.159 42.059 -0.186 0.000 1.303 67 L HN 0.620 nan 8.230 nan 0.000 0.411 68 M N 1.051 120.589 119.600 -0.104 0.000 2.149 68 M HA -0.144 4.332 4.480 -0.006 0.000 0.261 68 M C 1.694 177.727 176.300 -0.445 0.000 1.064 68 M CA 1.727 56.833 55.300 -0.324 0.000 1.102 68 M CB -0.540 31.881 32.600 -0.299 0.000 1.369 68 M HN 0.542 nan 8.290 nan 0.000 0.408 69 N N 0.364 118.956 118.700 -0.180 0.000 2.188 69 N HA -0.100 4.637 4.740 -0.006 0.000 0.184 69 N C 1.319 176.751 175.510 -0.130 0.000 1.018 69 N CA 1.283 54.255 53.050 -0.130 0.000 0.858 69 N CB -0.636 37.889 38.487 0.063 0.000 0.989 69 N HN 0.576 nan 8.380 nan 0.000 0.426 70 N N 0.698 119.333 118.700 -0.109 0.000 2.188 70 N HA -0.031 4.706 4.740 -0.006 0.000 0.184 70 N C 1.772 177.272 175.510 -0.016 0.000 1.018 70 N CA 0.933 53.947 53.050 -0.061 0.000 0.858 70 N CB -0.033 38.382 38.487 -0.119 0.000 0.989 70 N HN 0.191 nan 8.380 nan 0.000 0.426 71 A N 0.907 123.674 122.820 -0.089 0.000 1.902 71 A HA -0.130 4.186 4.320 -0.006 0.000 0.217 71 A C 1.658 179.267 177.584 0.042 0.000 1.181 71 A CA 1.212 53.245 52.037 -0.006 0.000 0.623 71 A CB -0.784 18.174 19.000 -0.070 0.000 0.818 71 A HN 0.181 nan 8.150 nan 0.000 0.443 72 F N 0.508 120.423 119.950 -0.057 0.000 2.171 72 F HA -0.097 4.426 4.527 -0.006 0.000 0.300 72 F C 2.491 178.290 175.800 -0.002 0.000 1.090 72 F CA 1.285 59.221 58.000 -0.106 0.000 1.293 72 F CB -0.527 38.215 39.000 -0.429 0.000 1.013 72 F HN 0.215 nan 8.300 nan 0.000 0.486 73 E N -1.009 119.303 120.200 0.186 0.000 2.072 73 E HA -0.245 4.102 4.350 -0.006 0.000 0.191 73 E C 2.117 178.799 176.600 0.138 0.000 0.985 73 E CA 1.084 57.588 56.400 0.173 0.000 0.801 73 E CB -0.938 28.854 29.700 0.154 0.000 0.750 73 E HN 0.604 nan 8.360 nan 0.000 0.452 74 W N 1.727 123.038 121.300 0.018 0.000 2.335 74 W HA -0.163 4.493 4.660 -0.006 0.000 0.311 74 W C 2.024 178.546 176.519 0.006 0.000 1.213 74 W CA 1.521 58.869 57.345 0.006 0.000 1.274 74 W CB -0.364 29.091 29.460 -0.007 0.000 1.148 74 W HN -0.056 nan 8.180 nan 0.000 0.498 75 I N -0.179 120.470 120.570 0.132 0.000 2.118 75 I HA -0.383 3.784 4.170 -0.006 0.000 0.241 75 I C 2.198 178.181 176.117 -0.224 0.000 1.070 75 I CA 1.795 63.052 61.300 -0.072 0.000 1.327 75 I CB -1.134 36.939 38.000 0.123 0.000 1.034 75 I HN -0.151 nan 8.210 nan 0.000 0.405 76 V N 0.026 119.889 119.914 -0.086 0.000 2.307 76 V HA -0.267 3.850 4.120 -0.006 0.000 0.245 76 V C 2.312 178.319 176.094 -0.145 0.000 1.045 76 V CA 1.834 64.084 62.300 -0.083 0.000 1.024 76 V CB -0.654 31.173 31.823 0.008 0.000 0.651 76 V HN 0.466 nan 8.190 nan 0.000 0.449 77 Q N -0.800 118.901 119.800 -0.164 0.000 2.212 77 Q HA -0.101 4.236 4.340 -0.006 0.000 0.199 77 Q C 2.033 177.877 176.000 -0.259 0.000 0.950 77 Q CA 1.110 56.817 55.803 -0.160 0.000 0.863 77 Q CB 0.145 28.827 28.738 -0.093 0.000 0.944 77 Q HN 0.579 nan 8.270 nan 0.000 0.465 78 E N -0.209 119.692 120.200 -0.497 0.000 2.413 78 E HA 0.092 4.439 4.350 -0.006 0.000 0.203 78 E C 0.570 176.764 176.600 -0.676 0.000 0.957 78 E CA 0.189 56.220 56.400 -0.615 0.000 0.950 78 E CB 0.503 29.667 29.700 -0.894 0.000 0.957 78 E HN 0.134 nan 8.360 nan 0.000 0.497 79 N N 0.571 118.816 118.700 -0.759 0.000 2.291 79 N HA 0.037 4.773 4.740 -0.006 0.000 0.244 79 N C -0.569 174.758 175.510 -0.305 0.000 1.216 79 N CA 0.055 52.769 53.050 -0.560 0.000 0.879 79 N CB 0.227 38.269 38.487 -0.741 0.000 1.167 79 N HN -0.038 nan 8.380 nan 0.000 0.515 80 N N 0.538 119.098 118.700 -0.234 0.000 2.725 80 N HA -0.197 4.539 4.740 -0.006 0.000 0.249 80 N C 0.813 176.246 175.510 -0.128 0.000 1.103 80 N CA 1.293 54.260 53.050 -0.139 0.000 0.707 80 N CB -1.514 36.919 38.487 -0.090 0.000 1.043 80 N HN 0.641 nan 8.380 nan 0.000 0.553 81 G N -1.857 106.852 108.800 -0.152 0.000 2.184 81 G HA2 -0.217 3.740 3.960 -0.006 0.000 0.264 81 G HA3 -0.217 3.740 3.960 -0.006 0.000 0.264 81 G C 0.262 175.072 174.900 -0.151 0.000 0.975 81 G CA 0.992 46.025 45.100 -0.111 0.000 0.642 81 G HN 1.193 nan 8.290 nan 0.000 0.536 82 A N -0.195 122.492 122.820 -0.221 0.000 2.363 82 A HA 0.704 5.020 4.320 -0.006 0.000 0.270 82 A C 0.153 177.495 177.584 -0.403 0.000 1.121 82 A CA 0.234 52.086 52.037 -0.308 0.000 0.800 82 A CB 1.267 20.056 19.000 -0.352 0.000 1.052 82 A HN 1.154 nan 8.150 nan 0.000 0.493 83 V N 3.820 123.504 119.914 -0.384 0.000 2.407 83 V HA 0.277 4.394 4.120 -0.006 0.000 0.291 83 V C -0.924 174.987 176.094 -0.305 0.000 1.018 83 V CA -0.554 61.546 62.300 -0.333 0.000 0.842 83 V CB 0.586 32.280 31.823 -0.215 0.000 0.996 83 V HN 0.756 nan 8.190 nan 0.000 0.426 84 Y N 2.142 122.419 120.300 -0.039 0.000 2.314 84 Y HA 0.363 4.910 4.550 -0.006 0.000 0.334 84 Y C 1.525 177.403 175.900 -0.037 0.000 1.266 84 Y CA -0.605 57.491 58.100 -0.007 0.000 1.391 84 Y CB 0.413 38.924 38.460 0.084 0.000 1.306 84 Y HN 0.775 nan 8.280 nan 0.000 0.558 85 T N -1.900 112.760 114.554 0.177 0.000 2.900 85 T HA 0.043 4.390 4.350 -0.006 0.000 0.307 85 T C 1.088 175.855 174.700 0.111 0.000 1.065 85 T CA -0.446 61.709 62.100 0.092 0.000 1.105 85 T CB 0.907 69.826 68.868 0.085 0.000 0.979 85 T HN 0.744 nan 8.240 nan 0.000 0.544 86 E N 1.067 121.308 120.200 0.068 0.000 2.058 86 E HA -0.181 4.165 4.350 -0.006 0.000 0.194 86 E C 1.545 178.209 176.600 0.106 0.000 0.997 86 E CA 1.855 58.298 56.400 0.073 0.000 0.801 86 E CB -0.401 29.329 29.700 0.050 0.000 0.746 86 E HN 0.763 nan 8.360 nan 0.000 0.450 87 D N -0.701 119.755 120.400 0.094 0.000 2.149 87 D HA -0.140 4.497 4.640 -0.006 0.000 0.198 87 D C 1.982 178.341 176.300 0.098 0.000 0.990 87 D CA 1.677 55.730 54.000 0.088 0.000 0.839 87 D CB -0.456 40.387 40.800 0.072 0.000 0.948 87 D HN 0.320 nan 8.370 nan 0.000 0.460 88 S N -1.759 114.011 115.700 0.118 0.000 2.528 88 S HA -0.061 4.405 4.470 -0.006 0.000 0.219 88 S C 0.745 175.475 174.600 0.216 0.000 0.985 88 S CA -0.170 58.105 58.200 0.125 0.000 0.914 88 S CB -0.077 63.187 63.200 0.108 0.000 0.776 88 S HN 0.404 nan 8.310 nan 0.000 0.526 89 Y N 2.509 122.846 120.300 0.061 0.000 2.513 89 Y HA 0.382 4.929 4.550 -0.006 0.000 0.341 89 Y C -2.942 172.956 175.900 -0.004 0.000 1.075 89 Y CA -2.536 55.546 58.100 -0.030 0.000 1.190 89 Y CB 1.373 39.649 38.460 -0.306 0.000 1.111 89 Y HN 0.195 nan 8.280 nan 0.000 0.644 90 P HA -0.002 nan 4.420 nan 0.000 0.276 90 P C -1.097 176.319 177.300 0.194 0.000 1.252 90 P CA -0.131 63.083 63.100 0.189 0.000 0.802 90 P CB 1.369 33.153 31.700 0.140 0.000 1.035 91 Y N 0.901 121.226 120.300 0.042 0.000 2.436 91 Y HA 0.324 4.871 4.550 -0.005 0.000 0.336 91 Y C 0.897 176.826 175.900 0.048 0.000 1.049 91 Y CA 0.135 58.250 58.100 0.024 0.000 1.294 91 Y CB 0.170 38.669 38.460 0.064 0.000 1.179 91 Y HN 0.466 nan 8.280 nan 0.000 0.520 92 A N 3.115 125.678 122.820 -0.427 0.000 2.545 92 A HA 0.203 4.519 4.320 -0.006 0.000 0.263 92 A C 1.093 178.421 177.584 -0.427 0.000 1.202 92 A CA 0.171 52.033 52.037 -0.291 0.000 0.959 92 A CB 0.077 19.009 19.000 -0.114 0.000 1.124 92 A HN 0.585 nan 8.150 nan 0.000 0.543 93 S N -0.322 114.857 115.700 -0.868 0.000 2.557 93 S HA 0.166 4.633 4.470 -0.006 0.000 0.223 93 S C 1.741 176.155 174.600 -0.310 0.000 0.969 93 S CA 0.383 58.262 58.200 -0.536 0.000 0.927 93 S CB 0.383 63.304 63.200 -0.464 0.000 0.806 93 S HN 0.664 nan 8.310 nan 0.000 0.489 94 G N 2.031 110.690 108.800 -0.235 0.000 2.470 94 G HA2 -0.149 3.808 3.960 -0.006 0.000 0.220 94 G HA3 -0.149 3.808 3.960 -0.006 0.000 0.220 94 G C 0.953 175.860 174.900 0.012 0.000 1.121 94 G CA 0.418 45.548 45.100 0.050 0.000 0.766 94 G HN 0.522 nan 8.290 nan 0.000 0.553 95 E N -0.250 119.932 120.200 -0.030 0.000 2.444 95 E HA 0.303 4.650 4.350 -0.006 0.000 0.191 95 E C 1.552 178.137 176.600 -0.024 0.000 1.041 95 E CA 0.158 56.545 56.400 -0.021 0.000 0.883 95 E CB 0.247 29.933 29.700 -0.023 0.000 1.024 95 E HN 0.373 nan 8.360 nan 0.000 0.470 96 G N 1.776 110.560 108.800 -0.027 0.000 2.175 96 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.244 96 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.244 96 G C 0.211 175.093 174.900 -0.030 0.000 0.982 96 G CA -0.206 44.883 45.100 -0.018 0.000 0.641 96 G HN 0.264 nan 8.290 nan 0.000 0.527 97 I N 1.912 122.452 120.570 -0.050 0.000 2.390 97 I HA 0.421 4.588 4.170 -0.006 0.000 0.283 97 I C 0.459 176.534 176.117 -0.071 0.000 1.016 97 I CA -0.612 60.660 61.300 -0.047 0.000 1.151 97 I CB 1.826 39.803 38.000 -0.039 0.000 1.293 97 I HN 0.111 nan 8.210 nan 0.000 0.458 98 S N 8.670 124.336 115.700 -0.057 0.000 2.474 98 S HA 0.359 4.826 4.470 -0.006 0.000 0.276 98 S C -1.965 172.612 174.600 -0.037 0.000 1.227 98 S CA -1.233 56.927 58.200 -0.067 0.000 1.050 98 S CB 0.395 63.568 63.200 -0.044 0.000 0.939 98 S HN 0.359 nan 8.310 nan 0.000 0.490 99 P HA 0.209 nan 4.420 nan 0.000 0.268 99 P C -2.687 174.630 177.300 0.029 0.000 1.208 99 P CA -1.186 61.919 63.100 0.009 0.000 0.777 99 P CB -0.820 30.903 31.700 0.038 0.000 0.875 100 P HA -0.006 nan 4.420 nan 0.000 0.269 100 P C 0.192 177.545 177.300 0.089 0.000 1.215 100 P CA -0.262 62.864 63.100 0.044 0.000 0.780 100 P CB 0.174 31.893 31.700 0.032 0.000 0.898 101 c N 3.224 121.885 118.600 0.103 0.000 2.634 101 c HA 0.289 4.855 4.570 -0.006 0.000 0.417 101 c C 0.506 174.698 174.090 0.171 0.000 1.334 101 c CA 0.505 56.943 56.329 0.181 0.000 1.829 101 c CB -1.442 41.158 42.510 0.150 0.000 2.665 101 c HN 0.737 nan 8.230 nan 0.000 0.614 102 T N 1.927 116.614 114.554 0.222 0.000 2.824 102 T HA 0.443 4.789 4.350 -0.006 0.000 0.282 102 T C 0.692 175.535 174.700 0.238 0.000 0.993 102 T CA 0.050 62.235 62.100 0.142 0.000 0.967 102 T CB 1.516 70.395 68.868 0.019 0.000 0.960 102 T HN 0.812 nan 8.240 nan 0.000 0.441 103 T N -0.479 114.175 114.554 0.166 0.000 3.054 103 T HA 0.155 4.501 4.350 -0.006 0.000 0.259 103 T C 1.124 175.880 174.700 0.093 0.000 1.092 103 T CA 0.422 62.643 62.100 0.201 0.000 1.121 103 T CB -0.190 68.779 68.868 0.169 0.000 0.912 103 T HN 0.816 nan 8.240 nan 0.000 0.489 104 S N -0.210 115.456 115.700 -0.057 0.000 2.617 104 S HA 0.568 5.034 4.470 -0.006 0.000 0.283 104 S C 1.253 175.580 174.600 -0.456 0.000 1.189 104 S CA 0.175 58.278 58.200 -0.163 0.000 1.036 104 S CB 0.930 64.062 63.200 -0.114 0.000 1.014 104 S HN 1.265 nan 8.310 nan 0.000 0.522 105 G N 1.442 110.000 108.800 -0.403 0.000 2.175 105 G HA2 -0.151 3.806 3.960 -0.006 0.000 0.244 105 G HA3 -0.151 3.806 3.960 -0.006 0.000 0.244 105 G C 0.126 174.667 174.900 -0.598 0.000 0.982 105 G CA 0.262 45.079 45.100 -0.472 0.000 0.641 105 G HN 0.887 nan 8.290 nan 0.000 0.527 106 H N 0.178 119.006 119.070 -0.403 0.000 2.500 106 H HA 0.631 5.184 4.556 -0.006 0.000 0.351 106 H C -0.100 175.064 175.328 -0.274 0.000 1.281 106 H CA 0.575 56.314 56.048 -0.515 0.000 1.368 106 H CB 1.018 30.082 29.762 -1.163 0.000 1.616 106 H HN 0.105 nan 8.280 nan 0.000 0.591 107 T N 1.648 116.227 114.554 0.041 0.000 2.779 107 T HA 0.231 4.577 4.350 -0.006 0.000 0.280 107 T C 0.102 174.985 174.700 0.305 0.000 0.987 107 T CA -0.684 61.497 62.100 0.136 0.000 0.966 107 T CB 1.208 70.129 68.868 0.089 0.000 0.933 107 T HN 0.191 nan 8.240 nan 0.000 0.442 108 V N 3.386 123.460 119.914 0.268 0.000 2.521 108 V HA 0.349 4.466 4.120 -0.006 0.000 0.286 108 V C 1.413 177.496 176.094 -0.019 0.000 1.034 108 V CA 0.408 62.793 62.300 0.141 0.000 1.045 108 V CB 1.085 32.932 31.823 0.040 0.000 0.974 108 V HN 1.161 nan 8.190 nan 0.000 0.480 109 G N 2.922 111.635 108.800 -0.146 0.000 2.850 109 G HA2 0.595 4.552 3.960 -0.006 0.000 0.211 109 G HA3 0.595 4.552 3.960 -0.006 0.000 0.211 109 G C 0.249 174.653 174.900 -0.826 0.000 1.124 109 G CA 0.727 45.651 45.100 -0.293 0.000 0.769 109 G HN 1.062 nan 8.290 nan 0.000 0.535 110 A N -0.986 121.268 122.820 -0.943 0.000 2.608 110 A HA 0.729 5.046 4.320 -0.006 0.000 0.292 110 A C -1.098 176.014 177.584 -0.787 0.000 1.066 110 A CA -0.389 50.661 52.037 -1.644 0.000 0.676 110 A CB 1.071 19.327 19.000 -1.240 0.000 1.277 110 A HN 0.084 nan 8.150 nan 0.000 0.413 111 T N 1.639 115.852 114.554 -0.568 0.000 2.848 111 T HA 0.655 5.002 4.350 -0.006 0.000 0.285 111 T C -0.236 174.481 174.700 0.028 0.000 0.995 111 T CA -0.133 61.879 62.100 -0.147 0.000 0.970 111 T CB 0.860 69.713 68.868 -0.025 0.000 0.976 111 T HN 1.051 nan 8.240 nan 0.000 0.441 112 I N -0.149 120.427 120.570 0.009 0.000 2.740 112 I HA 0.709 4.875 4.170 -0.006 0.000 0.303 112 I C 0.874 177.010 176.117 0.032 0.000 1.044 112 I CA -0.979 60.352 61.300 0.052 0.000 1.064 112 I CB 2.420 40.449 38.000 0.048 0.000 1.249 112 I HN 0.643 nan 8.210 nan 0.000 0.433 113 T N 0.035 114.612 114.554 0.039 0.000 3.001 113 T HA 0.647 4.994 4.350 -0.006 0.000 0.251 113 T C 0.615 175.329 174.700 0.023 0.000 1.040 113 T CA 0.201 62.316 62.100 0.025 0.000 0.985 113 T CB 0.154 69.039 68.868 0.028 0.000 1.011 113 T HN 1.219 nan 8.240 nan 0.000 0.509 114 G N 0.642 109.459 108.800 0.028 0.000 2.341 114 G HA2 0.500 4.456 3.960 -0.006 0.000 0.299 114 G HA3 0.500 4.456 3.960 -0.006 0.000 0.299 114 G C -1.921 172.992 174.900 0.021 0.000 1.274 114 G CA -0.540 44.581 45.100 0.035 0.000 0.853 114 G HN 0.800 nan 8.290 nan 0.000 0.493 115 H N -1.914 117.073 119.070 -0.139 0.000 3.037 115 H HA 0.724 5.277 4.556 -0.006 0.000 0.355 115 H C -1.155 174.069 175.328 -0.173 0.000 1.263 115 H CA -0.423 55.456 56.048 -0.281 0.000 1.129 115 H CB 1.368 30.805 29.762 -0.542 0.000 1.861 115 H HN 1.279 nan 8.280 nan 0.000 0.546 116 V N -0.469 119.277 119.914 -0.281 0.000 2.630 116 V HA 0.615 4.732 4.120 -0.006 0.000 0.305 116 V C -0.273 175.678 176.094 -0.239 0.000 1.046 116 V CA -0.808 61.313 62.300 -0.298 0.000 0.934 116 V CB 1.691 33.372 31.823 -0.237 0.000 1.003 116 V HN 0.829 nan 8.190 nan 0.000 0.451 117 E N 3.961 124.033 120.200 -0.213 0.000 2.176 117 E HA 0.604 4.951 4.350 -0.006 0.000 0.267 117 E C -1.050 175.450 176.600 -0.166 0.000 0.893 117 E CA -0.585 55.744 56.400 -0.118 0.000 0.761 117 E CB 2.292 31.969 29.700 -0.038 0.000 1.133 117 E HN 0.675 nan 8.360 nan 0.000 0.409 118 L N 3.596 124.703 121.223 -0.194 0.000 2.399 118 L HA 0.460 4.796 4.340 -0.006 0.000 0.265 118 L C -2.010 174.804 176.870 -0.093 0.000 1.089 118 L CA -2.168 52.553 54.840 -0.199 0.000 0.802 118 L CB 0.318 42.209 42.059 -0.280 0.000 1.180 118 L HN 0.286 nan 8.230 nan 0.000 0.454 119 P HA 0.024 nan 4.420 nan 0.000 0.269 119 P C -1.087 176.210 177.300 -0.006 0.000 1.215 119 P CA -0.221 62.868 63.100 -0.017 0.000 0.780 119 P CB 0.299 32.004 31.700 0.008 0.000 0.898 120 Q N 1.330 121.132 119.800 0.003 0.000 3.184 120 Q HA 0.165 4.502 4.340 -0.006 0.000 0.288 120 Q C -0.701 175.319 176.000 0.033 0.000 1.412 120 Q CA 0.375 56.185 55.803 0.012 0.000 0.991 120 Q CB -0.508 28.235 28.738 0.008 0.000 1.688 120 Q HN 0.378 nan 8.270 nan 0.000 0.554 121 D N -0.506 119.924 120.400 0.050 0.000 2.764 121 D HA 0.066 4.703 4.640 -0.006 0.000 0.227 121 D C 0.193 176.563 176.300 0.116 0.000 1.347 121 D CA -0.278 53.765 54.000 0.072 0.000 0.953 121 D CB 1.181 42.015 40.800 0.056 0.000 1.476 121 D HN 0.085 nan 8.370 nan 0.000 0.585 122 E N 2.035 122.331 120.200 0.160 0.000 2.118 122 E HA -0.203 4.144 4.350 -0.006 0.000 0.195 122 E C 1.831 178.557 176.600 0.210 0.000 0.992 122 E CA 1.220 57.797 56.400 0.295 0.000 0.804 122 E CB 0.061 29.968 29.700 0.344 0.000 0.741 122 E HN 0.551 nan 8.360 nan 0.000 0.458 123 A N 1.273 124.145 122.820 0.086 0.000 1.877 123 A HA -0.257 4.059 4.320 -0.006 0.000 0.216 123 A C 2.061 179.687 177.584 0.070 0.000 1.186 123 A CA 1.441 53.491 52.037 0.022 0.000 0.620 123 A CB -0.424 18.577 19.000 0.003 0.000 0.822 123 A HN 0.181 nan 8.150 nan 0.000 0.443 124 Q N -0.673 119.186 119.800 0.099 0.000 2.119 124 Q HA -0.063 4.273 4.340 -0.006 0.000 0.201 124 Q C 2.025 178.143 176.000 0.197 0.000 0.972 124 Q CA 1.298 57.178 55.803 0.129 0.000 0.847 124 Q CB -0.294 28.504 28.738 0.100 0.000 0.903 124 Q HN 0.751 nan 8.270 nan 0.000 0.433 125 I N 0.698 121.390 120.570 0.203 0.000 2.179 125 I HA -0.298 3.869 4.170 -0.006 0.000 0.242 125 I C 2.451 178.813 176.117 0.408 0.000 1.088 125 I CA 1.095 62.550 61.300 0.259 0.000 1.357 125 I CB -0.426 37.678 38.000 0.174 0.000 1.051 125 I HN 0.152 nan 8.210 nan 0.000 0.409 126 A N 0.698 123.755 122.820 0.395 0.000 1.902 126 A HA -0.178 4.138 4.320 -0.006 0.000 0.217 126 A C 2.536 180.264 177.584 0.239 0.000 1.181 126 A CA 1.949 54.118 52.037 0.220 0.000 0.623 126 A CB -0.889 17.837 19.000 -0.456 0.000 0.818 126 A HN 0.443 nan 8.150 nan 0.000 0.443 127 A N -1.792 121.140 122.820 0.187 0.000 1.902 127 A HA -0.154 4.163 4.320 -0.006 0.000 0.217 127 A C 2.002 179.743 177.584 0.262 0.000 1.181 127 A CA 1.471 53.624 52.037 0.193 0.000 0.623 127 A CB -0.862 18.221 19.000 0.139 0.000 0.818 127 A HN 0.833 nan 8.150 nan 0.000 0.443 128 W N 0.339 121.725 121.300 0.145 0.000 2.355 128 W HA -0.136 4.520 4.660 -0.007 0.000 0.309 128 W C 1.917 178.552 176.519 0.193 0.000 1.206 128 W CA 1.736 59.163 57.345 0.137 0.000 1.284 128 W CB -0.209 29.310 29.460 0.098 0.000 1.145 128 W HN 0.312 nan 8.180 nan 0.000 0.502 129 L N 0.973 122.574 121.223 0.630 0.000 2.042 129 L HA -0.158 4.178 4.340 -0.006 0.000 0.210 129 L C 2.457 179.675 176.870 0.579 0.000 1.076 129 L CA 2.217 57.417 54.840 0.599 0.000 0.749 129 L CB -0.913 41.560 42.059 0.691 0.000 0.893 129 L HN 0.056 nan 8.230 nan 0.000 0.432 130 A N -0.917 122.207 122.820 0.507 0.000 1.940 130 A HA -0.161 4.155 4.320 -0.006 0.000 0.219 130 A C 2.133 179.928 177.584 0.352 0.000 1.176 130 A CA 2.142 54.428 52.037 0.415 0.000 0.631 130 A CB -0.779 18.411 19.000 0.318 0.000 0.814 130 A HN 0.373 nan 8.150 nan 0.000 0.446 131 V N -0.102 119.916 119.914 0.174 0.000 2.575 131 V HA -0.054 4.062 4.120 -0.006 0.000 0.242 131 V C 1.680 177.747 176.094 -0.046 0.000 1.045 131 V CA 1.637 63.967 62.300 0.049 0.000 1.065 131 V CB -0.491 31.269 31.823 -0.105 0.000 0.717 131 V HN 0.562 nan 8.190 nan 0.000 0.467 132 N N -0.490 117.973 118.700 -0.395 0.000 2.250 132 N HA 0.322 5.058 4.740 -0.006 0.000 0.190 132 N C 0.805 175.897 175.510 -0.697 0.000 1.116 132 N CA 1.077 53.673 53.050 -0.758 0.000 0.881 132 N CB 1.878 39.280 38.487 -1.808 0.000 1.006 132 N HN 0.514 nan 8.380 nan 0.000 0.491 133 G N 1.097 109.488 108.800 -0.682 0.000 2.422 133 G HA2 -0.138 3.819 3.960 -0.006 0.000 0.607 133 G HA3 -0.138 3.819 3.960 -0.006 0.000 0.607 133 G C -3.134 171.541 174.900 -0.376 0.000 1.270 133 G CA -1.108 43.267 45.100 -1.207 0.000 0.992 133 G HN -0.103 nan 8.290 nan 0.000 0.499 134 P HA 0.410 nan 4.420 nan 0.000 0.267 134 P C -0.221 177.186 177.300 0.177 0.000 1.200 134 P CA -0.198 62.949 63.100 0.077 0.000 0.772 134 P CB 1.032 32.783 31.700 0.086 0.000 0.855 135 V N 2.425 122.447 119.914 0.179 0.000 2.487 135 V HA 0.538 4.655 4.120 -0.006 0.000 0.298 135 V C 0.212 176.343 176.094 0.063 0.000 1.028 135 V CA -0.963 61.399 62.300 0.104 0.000 0.860 135 V CB 1.495 33.361 31.823 0.071 0.000 0.991 135 V HN 0.627 nan 8.190 nan 0.000 0.427 136 A N 4.944 127.812 122.820 0.081 0.000 2.440 136 A HA 0.672 4.989 4.320 -0.006 0.000 0.251 136 A C -0.123 177.471 177.584 0.015 0.000 1.089 136 A CA -0.089 51.995 52.037 0.078 0.000 0.779 136 A CB 0.407 19.507 19.000 0.167 0.000 1.022 136 A HN 1.524 nan 8.150 nan 0.000 0.492 137 V N -0.457 119.448 119.914 -0.014 0.000 2.841 137 V HA 0.869 4.986 4.120 -0.006 0.000 0.310 137 V C 0.125 176.196 176.094 -0.039 0.000 1.090 137 V CA -0.543 61.727 62.300 -0.050 0.000 0.930 137 V CB 1.069 32.825 31.823 -0.113 0.000 1.014 137 V HN 1.610 nan 8.190 nan 0.000 0.425 138 A N 3.301 126.095 122.820 -0.043 0.000 2.340 138 A HA 0.907 5.224 4.320 -0.006 0.000 0.268 138 A C 0.071 177.614 177.584 -0.068 0.000 1.100 138 A CA 0.114 52.122 52.037 -0.049 0.000 0.803 138 A CB 0.945 19.918 19.000 -0.044 0.000 1.043 138 A HN 2.325 nan 8.150 nan 0.000 0.488 139 V N -0.835 119.020 119.914 -0.099 0.000 3.159 139 V HA 0.592 4.708 4.120 -0.006 0.000 0.308 139 V C -0.884 175.099 176.094 -0.185 0.000 1.190 139 V CA -1.029 61.183 62.300 -0.146 0.000 1.037 139 V CB 2.011 33.704 31.823 -0.216 0.000 1.060 139 V HN 0.757 nan 8.190 nan 0.000 0.437 140 D N 1.993 122.284 120.400 -0.181 0.000 2.365 140 D HA 0.571 5.207 4.640 -0.006 0.000 0.237 140 D C 0.645 176.670 176.300 -0.458 0.000 1.190 140 D CA 0.345 54.223 54.000 -0.204 0.000 0.867 140 D CB 1.562 42.305 40.800 -0.095 0.000 1.050 140 D HN 0.990 nan 8.370 nan 0.000 0.491 141 A N 3.084 125.516 122.820 -0.646 0.000 2.415 141 A HA 0.097 4.414 4.320 -0.006 0.000 0.248 141 A C 2.013 179.267 177.584 -0.550 0.000 1.299 141 A CA -0.182 51.091 52.037 -1.274 0.000 0.899 141 A CB 0.033 18.067 19.000 -1.611 0.000 0.997 141 A HN 0.493 nan 8.150 nan 0.000 0.506 142 S N 0.303 115.868 115.700 -0.226 0.000 2.374 142 S HA -0.137 4.330 4.470 -0.006 0.000 0.227 142 S C 1.857 176.507 174.600 0.084 0.000 1.037 142 S CA 2.003 60.191 58.200 -0.019 0.000 1.024 142 S CB -0.092 63.111 63.200 0.005 0.000 0.861 142 S HN 0.634 nan 8.310 nan 0.000 0.456 143 S N -0.328 115.460 115.700 0.147 0.000 2.593 143 S HA 0.077 4.544 4.470 -0.006 0.000 0.217 143 S C 0.350 175.253 174.600 0.504 0.000 0.966 143 S CA -0.135 58.238 58.200 0.289 0.000 0.914 143 S CB -0.153 63.215 63.200 0.280 0.000 0.776 143 S HN 0.600 nan 8.310 nan 0.000 0.523 144 W N 0.725 122.150 121.300 0.208 0.000 3.256 144 W HA 0.364 5.023 4.660 -0.002 0.000 0.269 144 W C 1.162 178.007 176.519 0.543 0.000 1.310 144 W CA -0.515 57.054 57.345 0.373 0.000 1.673 144 W CB -0.488 29.160 29.460 0.314 0.000 1.115 144 W HN 0.246 nan 8.180 nan 0.000 0.686 145 M N 0.290 120.211 119.600 0.535 0.000 2.568 145 M HA 0.069 4.545 4.480 -0.006 0.000 0.226 145 M C 1.198 177.688 176.300 0.317 0.000 1.148 145 M CA 0.901 56.430 55.300 0.380 0.000 1.007 145 M CB -1.349 31.354 32.600 0.172 0.000 1.651 145 M HN 0.064 nan 8.290 nan 0.000 0.488 146 T N -4.670 110.089 114.554 0.341 0.000 3.058 146 T HA 0.112 4.458 4.350 -0.006 0.000 0.278 146 T C 0.123 174.948 174.700 0.209 0.000 0.974 146 T CA -0.422 61.813 62.100 0.226 0.000 0.893 146 T CB -0.382 68.577 68.868 0.152 0.000 1.138 146 T HN 0.217 nan 8.240 nan 0.000 0.529 147 Y N 3.320 123.713 120.300 0.156 0.000 2.544 147 Y HA 0.338 4.885 4.550 -0.004 0.000 0.330 147 Y C 1.325 177.082 175.900 -0.238 0.000 1.136 147 Y CA 0.658 58.715 58.100 -0.070 0.000 1.417 147 Y CB 1.022 39.387 38.460 -0.160 0.000 1.229 147 Y HN 0.285 nan 8.280 nan 0.000 0.532 148 T N 1.551 115.605 114.554 -0.834 0.000 3.043 148 T HA 0.594 4.941 4.350 -0.006 0.000 0.272 148 T C 0.393 174.518 174.700 -0.958 0.000 0.990 148 T CA 0.129 61.781 62.100 -0.747 0.000 0.897 148 T CB 0.082 68.736 68.868 -0.357 0.000 1.111 148 T HN 1.137 nan 8.240 nan 0.000 0.529 149 G N -0.963 106.924 108.800 -1.521 0.000 2.333 149 G HA2 0.524 4.480 3.960 -0.006 0.000 0.330 149 G HA3 0.524 4.480 3.960 -0.006 0.000 0.330 149 G C -0.110 174.504 174.900 -0.477 0.000 1.465 149 G CA -0.122 44.435 45.100 -0.905 0.000 0.996 149 G HN 1.579 nan 8.290 nan 0.000 0.655 150 G N -2.190 106.501 108.800 -0.182 0.000 2.610 150 G HA2 0.321 4.278 3.960 -0.006 0.000 0.304 150 G HA3 0.321 4.278 3.960 -0.006 0.000 0.304 150 G C -0.531 174.387 174.900 0.029 0.000 1.309 150 G CA 0.265 45.325 45.100 -0.067 0.000 0.906 150 G HN 1.887 nan 8.290 nan 0.000 0.521 151 V N 1.659 121.567 119.914 -0.009 0.000 2.333 151 V HA 0.495 4.611 4.120 -0.006 0.000 0.274 151 V C 1.053 177.177 176.094 0.050 0.000 1.028 151 V CA -0.280 62.014 62.300 -0.010 0.000 0.851 151 V CB 1.204 33.024 31.823 -0.005 0.000 1.000 151 V HN 0.637 nan 8.190 nan 0.000 0.456 152 M N 4.286 123.907 119.600 0.034 0.000 2.200 152 M HA 0.191 4.667 4.480 -0.006 0.000 0.355 152 M C 0.998 177.345 176.300 0.079 0.000 1.283 152 M CA 0.153 55.486 55.300 0.055 0.000 1.124 152 M CB 1.185 33.779 32.600 -0.012 0.000 1.625 152 M HN 0.834 nan 8.290 nan 0.000 0.463 153 T N -3.566 111.042 114.554 0.089 0.000 3.004 153 T HA 0.116 4.463 4.350 -0.006 0.000 0.266 153 T C 0.771 175.527 174.700 0.093 0.000 0.986 153 T CA 0.126 62.280 62.100 0.091 0.000 0.902 153 T CB 0.031 68.943 68.868 0.074 0.000 1.118 153 T HN 0.679 nan 8.240 nan 0.000 0.522 154 S N 0.273 116.034 115.700 0.101 0.000 2.843 154 S HA 0.353 4.820 4.470 -0.006 0.000 0.249 154 S C 0.403 175.071 174.600 0.113 0.000 1.047 154 S CA -0.700 57.557 58.200 0.095 0.000 1.042 154 S CB -0.959 62.290 63.200 0.082 0.000 0.936 154 S HN 0.578 nan 8.310 nan 0.000 0.531 155 c N 2.259 120.943 118.600 0.140 0.000 2.644 155 c HA 0.560 5.126 4.570 -0.006 0.000 0.417 155 c C 0.942 175.107 174.090 0.124 0.000 1.304 155 c CA -0.159 56.272 56.329 0.170 0.000 2.035 155 c CB -0.396 42.259 42.510 0.242 0.000 2.673 155 c HN 0.520 nan 8.230 nan 0.000 0.602 156 V N 6.987 126.966 119.914 0.108 0.000 2.557 156 V HA 0.160 4.277 4.120 -0.006 0.000 0.301 156 V C 0.722 176.848 176.094 0.053 0.000 1.026 156 V CA 1.008 63.349 62.300 0.069 0.000 1.137 156 V CB 0.988 32.844 31.823 0.056 0.000 0.917 156 V HN 1.001 nan 8.190 nan 0.000 0.484 157 S N 4.296 120.022 115.700 0.043 0.000 2.204 157 S HA 0.353 4.819 4.470 -0.006 0.000 0.147 157 S C 0.364 174.977 174.600 0.020 0.000 1.711 157 S CA -0.609 57.612 58.200 0.035 0.000 1.274 157 S CB 0.428 63.661 63.200 0.055 0.000 1.257 157 S HN 0.846 nan 8.310 nan 0.000 0.404 158 E N 1.172 121.376 120.200 0.007 0.000 2.441 158 E HA 0.149 4.495 4.350 -0.006 0.000 0.207 158 E C 0.311 176.907 176.600 -0.007 0.000 0.803 158 E CA 0.274 56.676 56.400 0.004 0.000 1.240 158 E CB 0.618 30.323 29.700 0.007 0.000 1.233 158 E HN 0.561 nan 8.360 nan 0.000 0.590 159 Q N 0.966 120.755 119.800 -0.018 0.000 2.271 159 Q HA 0.340 4.676 4.340 -0.006 0.000 0.268 159 Q C -1.227 174.749 176.000 -0.040 0.000 1.021 159 Q CA -0.372 55.416 55.803 -0.026 0.000 0.802 159 Q CB 1.626 30.351 28.738 -0.023 0.000 1.282 159 Q HN 0.033 nan 8.270 nan 0.000 0.431 160 L N 4.347 125.544 121.223 -0.044 0.000 2.513 160 L HA 0.106 4.443 4.340 -0.006 0.000 0.272 160 L C 0.268 177.102 176.870 -0.059 0.000 1.187 160 L CA 0.536 55.343 54.840 -0.056 0.000 0.895 160 L CB 0.221 42.249 42.059 -0.052 0.000 1.147 160 L HN 0.774 nan 8.230 nan 0.000 0.483 161 D N 0.040 120.406 120.400 -0.056 0.000 2.523 161 D HA 0.128 4.765 4.640 -0.006 0.000 0.269 161 D C 0.090 176.309 176.300 -0.135 0.000 1.374 161 D CA -0.125 53.835 54.000 -0.066 0.000 0.820 161 D CB 0.330 41.119 40.800 -0.018 0.000 1.211 161 D HN 0.398 nan 8.370 nan 0.000 0.502 162 H N -1.206 117.778 119.070 -0.143 0.000 3.014 162 H HA 0.635 5.188 4.556 -0.005 0.000 0.337 162 H C -0.941 174.306 175.328 -0.136 0.000 1.320 162 H CA -0.854 55.105 56.048 -0.148 0.000 1.128 162 H CB 2.237 31.824 29.762 -0.292 0.000 1.862 162 H HN 0.105 nan 8.280 nan 0.000 0.536 163 G N 0.807 109.634 108.800 0.046 0.000 2.617 163 G HA2 0.577 4.533 3.960 -0.006 0.000 0.306 163 G HA3 0.577 4.533 3.960 -0.006 0.000 0.306 163 G C -0.597 174.292 174.900 -0.018 0.000 1.360 163 G CA -0.244 44.861 45.100 0.007 0.000 0.983 163 G HN 0.488 nan 8.290 nan 0.000 0.496 164 V N -0.468 119.434 119.914 -0.021 0.000 3.076 164 V HA 0.887 5.004 4.120 -0.006 0.000 0.311 164 V C -1.534 174.567 176.094 0.010 0.000 1.346 164 V CA -1.287 61.002 62.300 -0.018 0.000 1.056 164 V CB 1.649 33.487 31.823 0.024 0.000 1.093 164 V HN 0.892 nan 8.190 nan 0.000 0.468 165 L N 0.900 122.140 121.223 0.029 0.000 2.404 165 L HA 0.636 4.973 4.340 -0.006 0.000 0.272 165 L C -0.861 176.074 176.870 0.108 0.000 0.980 165 L CA -0.324 54.556 54.840 0.067 0.000 0.836 165 L CB 1.424 43.531 42.059 0.080 0.000 1.238 165 L HN 0.730 nan 8.230 nan 0.000 0.408 166 L N 5.710 126.988 121.223 0.091 0.000 2.410 166 L HA 0.220 4.556 4.340 -0.006 0.000 0.273 166 L C 1.109 178.149 176.870 0.283 0.000 1.144 166 L CA -0.192 54.739 54.840 0.153 0.000 0.863 166 L CB 1.069 43.134 42.059 0.011 0.000 1.140 166 L HN 0.692 nan 8.230 nan 0.000 0.463 167 V N -0.412 119.726 119.914 0.374 0.000 3.605 167 V HA 0.645 4.762 4.120 -0.006 0.000 0.284 167 V C 0.589 176.977 176.094 0.490 0.000 1.386 167 V CA 0.561 63.120 62.300 0.431 0.000 1.053 167 V CB 0.243 32.306 31.823 0.399 0.000 0.857 167 V HN 0.855 nan 8.190 nan 0.000 0.436 168 G N -0.112 108.977 108.800 0.482 0.000 2.342 168 G HA2 0.569 4.525 3.960 -0.006 0.000 0.297 168 G HA3 0.569 4.525 3.960 -0.006 0.000 0.297 168 G C -1.671 173.512 174.900 0.471 0.000 1.313 168 G CA -0.103 45.210 45.100 0.356 0.000 0.830 168 G HN 1.095 nan 8.290 nan 0.000 0.506 169 Y N -1.685 118.694 120.300 0.133 0.000 2.689 169 Y HA 0.826 5.374 4.550 -0.004 0.000 0.333 169 Y C -1.456 174.258 175.900 -0.308 0.000 1.208 169 Y CA -1.627 56.410 58.100 -0.104 0.000 1.055 169 Y CB 1.878 40.134 38.460 -0.341 0.000 1.304 169 Y HN 0.678 nan 8.280 nan 0.000 0.455 170 N N 1.145 119.566 118.700 -0.465 0.000 2.558 170 N HA 0.254 4.991 4.740 -0.006 0.000 0.285 170 N C -1.182 174.083 175.510 -0.409 0.000 1.112 170 N CA -0.424 52.281 53.050 -0.574 0.000 0.857 170 N CB 1.257 39.155 38.487 -0.981 0.000 1.376 170 N HN 0.827 nan 8.380 nan 0.000 0.526 171 D N 0.495 120.809 120.400 -0.144 0.000 2.349 171 D HA -0.028 4.609 4.640 -0.006 0.000 0.215 171 D C 1.335 177.568 176.300 -0.112 0.000 1.016 171 D CA 0.681 54.606 54.000 -0.125 0.000 0.870 171 D CB 0.363 41.126 40.800 -0.062 0.000 0.917 171 D HN 0.614 nan 8.370 nan 0.000 0.524 172 S N -0.560 115.069 115.700 -0.119 0.000 2.524 172 S HA 0.315 4.782 4.470 -0.006 0.000 0.216 172 S C 1.128 175.694 174.600 -0.057 0.000 0.987 172 S CA -0.330 57.825 58.200 -0.076 0.000 0.909 172 S CB 0.290 63.449 63.200 -0.067 0.000 0.781 172 S HN 0.127 nan 8.310 nan 0.000 0.521 173 A N 1.281 124.058 122.820 -0.072 0.000 2.406 173 A HA 0.754 5.070 4.320 -0.006 0.000 0.243 173 A C 1.673 179.271 177.584 0.024 0.000 1.082 173 A CA 0.105 52.150 52.037 0.012 0.000 0.786 173 A CB -0.347 18.715 19.000 0.103 0.000 1.029 173 A HN 0.731 nan 8.150 nan 0.000 0.495 174 A N 0.670 123.518 122.820 0.047 0.000 1.933 174 A HA 0.189 4.506 4.320 -0.006 0.000 0.218 174 A C 0.795 178.405 177.584 0.042 0.000 1.175 174 A CA 1.748 53.805 52.037 0.034 0.000 0.628 174 A CB -0.419 18.600 19.000 0.033 0.000 0.814 174 A HN 0.945 nan 8.150 nan 0.000 0.444 175 V N 2.517 122.477 119.914 0.077 0.000 2.326 175 V HA 0.283 4.399 4.120 -0.006 0.000 0.281 175 V C -2.474 173.692 176.094 0.120 0.000 1.015 175 V CA -1.974 60.377 62.300 0.086 0.000 0.823 175 V CB 1.303 33.183 31.823 0.096 0.000 1.009 175 V HN 0.261 nan 8.190 nan 0.000 0.436 176 P HA 0.185 nan 4.420 nan 0.000 0.269 176 P C -1.348 175.947 177.300 -0.007 0.000 1.209 176 P CA 0.252 63.305 63.100 -0.079 0.000 0.776 176 P CB 0.438 32.059 31.700 -0.131 0.000 0.876 177 Y N -1.465 118.787 120.300 -0.080 0.000 2.588 177 Y HA 0.668 5.215 4.550 -0.005 0.000 0.343 177 Y C -1.153 174.717 175.900 -0.050 0.000 1.065 177 Y CA -1.657 56.420 58.100 -0.038 0.000 1.038 177 Y CB 0.612 39.093 38.460 0.034 0.000 1.297 177 Y HN 0.289 nan 8.280 nan 0.000 0.467 178 W N 2.359 123.862 121.300 0.338 0.000 2.375 178 W HA 0.708 5.363 4.660 -0.007 0.000 0.336 178 W C -0.777 175.956 176.519 0.355 0.000 1.160 178 W CA -0.725 56.808 57.345 0.312 0.000 1.266 178 W CB 1.299 30.890 29.460 0.217 0.000 1.195 178 W HN 0.359 nan 8.180 nan 0.000 0.599 179 I N 3.992 124.931 120.570 0.615 0.000 2.362 179 I HA 0.364 4.531 4.170 -0.006 0.000 0.289 179 I C -0.435 175.920 176.117 0.397 0.000 0.994 179 I CA -0.642 60.910 61.300 0.420 0.000 1.158 179 I CB 0.613 38.814 38.000 0.336 0.000 1.315 179 I HN 0.149 nan 8.210 nan 0.000 0.451 180 I N 6.161 126.926 120.570 0.325 0.000 2.436 180 I HA 0.314 4.481 4.170 -0.006 0.000 0.289 180 I C -0.112 176.109 176.117 0.174 0.000 1.010 180 I CA -0.819 60.618 61.300 0.228 0.000 1.098 180 I CB 2.038 40.105 38.000 0.111 0.000 1.266 180 I HN 0.517 nan 8.210 nan 0.000 0.434 181 K N 5.115 125.545 120.400 0.050 0.000 2.312 181 K HA 0.217 4.534 4.320 -0.006 0.000 0.287 181 K C -0.404 176.043 176.600 -0.255 0.000 1.062 181 K CA -0.269 55.773 56.287 -0.408 0.000 0.934 181 K CB 0.695 33.066 32.500 -0.215 0.000 1.027 181 K HN 0.493 nan 8.250 nan 0.000 0.478 182 N N 0.523 119.031 118.700 -0.321 0.000 2.604 182 N HA 0.216 4.952 4.740 -0.006 0.000 0.297 182 N C -0.669 174.618 175.510 -0.372 0.000 1.266 182 N CA -0.463 52.359 53.050 -0.381 0.000 0.961 182 N CB 1.366 39.492 38.487 -0.603 0.000 1.166 182 N HN 0.518 nan 8.380 nan 0.000 0.601 183 S N -0.511 114.895 115.700 -0.489 0.000 2.592 183 S HA 0.295 4.762 4.470 -0.006 0.000 0.243 183 S C -0.617 173.853 174.600 -0.217 0.000 1.160 183 S CA -0.658 57.276 58.200 -0.443 0.000 1.145 183 S CB -0.511 62.278 63.200 -0.685 0.000 0.909 183 S HN 0.517 nan 8.310 nan 0.000 0.487 184 W N 3.372 124.490 121.300 -0.305 0.000 2.693 184 W HA 0.376 5.030 4.660 -0.009 0.000 0.415 184 W C 0.825 177.289 176.519 -0.091 0.000 0.932 184 W CA -0.242 56.949 57.345 -0.256 0.000 2.200 184 W CB -1.071 28.120 29.460 -0.448 0.000 1.188 184 W HN 0.715 nan 8.180 nan 0.000 0.665 185 T N -3.354 111.261 114.554 0.102 0.000 0.541 185 T HA -0.276 4.070 4.350 -0.006 0.000 0.774 185 T C 0.973 175.769 174.700 0.159 0.000 0.992 185 T CA 1.028 63.186 62.100 0.096 0.000 4.077 185 T CB -0.802 68.121 68.868 0.091 0.000 2.303 185 T HN 0.297 nan 8.240 nan 0.000 0.398 186 T N -1.170 113.461 114.554 0.129 0.000 3.163 186 T HA 0.065 4.412 4.350 -0.006 0.000 0.260 186 T C 1.473 176.267 174.700 0.155 0.000 1.156 186 T CA 1.194 63.383 62.100 0.147 0.000 1.072 186 T CB -0.078 68.859 68.868 0.116 0.000 0.937 186 T HN 0.723 nan 8.240 nan 0.000 0.528 187 Q N -0.463 119.437 119.800 0.167 0.000 2.360 187 Q HA 0.208 4.545 4.340 -0.006 0.000 0.202 187 Q C -0.259 175.876 176.000 0.226 0.000 0.915 187 Q CA -0.053 55.839 55.803 0.147 0.000 0.943 187 Q CB 0.044 28.848 28.738 0.111 0.000 1.064 187 Q HN 0.830 nan 8.270 nan 0.000 0.511 188 W N 0.628 121.987 121.300 0.099 0.000 2.606 188 W HA 0.474 5.132 4.660 -0.003 0.000 0.332 188 W C 0.654 177.260 176.519 0.144 0.000 1.052 188 W CA 0.665 58.098 57.345 0.147 0.000 1.223 188 W CB 0.918 30.545 29.460 0.278 0.000 1.383 188 W HN 0.330 nan 8.180 nan 0.000 0.524 189 G N 3.455 111.847 108.800 -0.680 0.000 2.552 189 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.265 189 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.265 189 G C -0.508 174.209 174.900 -0.305 0.000 1.234 189 G CA 0.014 44.660 45.100 -0.757 0.000 0.944 189 G HN 0.701 nan 8.290 nan 0.000 0.568 190 E N 1.822 121.946 120.200 -0.127 0.000 1.924 190 E HA 0.444 4.791 4.350 -0.006 0.000 0.261 190 E C -0.017 176.641 176.600 0.096 0.000 1.088 190 E CA 0.198 56.576 56.400 -0.038 0.000 0.909 190 E CB 0.219 29.905 29.700 -0.023 0.000 1.112 190 E HN 0.491 nan 8.360 nan 0.000 0.425 191 E N 1.172 121.422 120.200 0.083 0.000 2.586 191 E HA -0.275 4.072 4.350 -0.006 0.000 0.259 191 E C 0.790 177.552 176.600 0.271 0.000 1.107 191 E CA 0.934 57.429 56.400 0.158 0.000 0.754 191 E CB -1.668 28.116 29.700 0.140 0.000 1.335 191 E HN 0.945 nan 8.360 nan 0.000 0.411 192 G N -2.526 106.420 108.800 0.242 0.000 2.176 192 G HA2 -0.337 3.620 3.960 -0.006 0.000 0.232 192 G HA3 -0.337 3.620 3.960 -0.006 0.000 0.232 192 G C -0.081 174.884 174.900 0.108 0.000 0.986 192 G CA 0.047 45.289 45.100 0.237 0.000 0.643 192 G HN 0.304 nan 8.290 nan 0.000 0.522 193 Y N -0.460 119.924 120.300 0.140 0.000 2.528 193 Y HA 0.788 5.334 4.550 -0.007 0.000 0.335 193 Y C 0.452 176.303 175.900 -0.081 0.000 1.093 193 Y CA -0.908 57.238 58.100 0.077 0.000 1.134 193 Y CB 1.809 40.292 38.460 0.039 0.000 1.253 193 Y HN 0.241 nan 8.280 nan 0.000 0.478 194 I N 1.718 122.250 120.570 -0.063 0.000 2.608 194 I HA 0.514 4.681 4.170 -0.006 0.000 0.295 194 I C -1.181 174.775 176.117 -0.268 0.000 1.049 194 I CA -0.907 60.096 61.300 -0.495 0.000 1.063 194 I CB 1.353 38.675 38.000 -1.131 0.000 1.248 194 I HN 0.608 nan 8.210 nan 0.000 0.424 195 R N 7.758 128.094 120.500 -0.274 0.000 2.294 195 R HA 0.594 4.930 4.340 -0.006 0.000 0.319 195 R C -0.739 175.471 176.300 -0.151 0.000 0.984 195 R CA -0.575 55.435 56.100 -0.151 0.000 0.861 195 R CB 1.423 31.520 30.300 -0.338 0.000 1.104 195 R HN 0.596 nan 8.270 nan 0.000 0.451 196 I N -0.935 119.663 120.570 0.047 0.000 2.603 196 I HA 0.673 4.839 4.170 -0.006 0.000 0.300 196 I C -0.010 176.252 176.117 0.240 0.000 1.017 196 I CA -1.216 60.150 61.300 0.110 0.000 1.098 196 I CB 2.042 40.136 38.000 0.156 0.000 1.279 196 I HN 0.542 nan 8.210 nan 0.000 0.437 197 A N 4.408 127.343 122.820 0.192 0.000 2.483 197 A HA 0.239 4.556 4.320 -0.006 0.000 0.238 197 A C -0.048 177.655 177.584 0.199 0.000 1.070 197 A CA -0.084 52.058 52.037 0.175 0.000 0.770 197 A CB 0.268 19.344 19.000 0.126 0.000 1.008 197 A HN 0.852 nan 8.150 nan 0.000 0.497 198 K N 0.864 121.293 120.400 0.047 0.000 2.221 198 K HA 0.539 4.856 4.320 -0.006 0.000 0.258 198 K C 0.671 177.240 176.600 -0.051 0.000 0.944 198 K CA 0.221 56.436 56.287 -0.120 0.000 0.823 198 K CB 0.940 33.061 32.500 -0.632 0.000 1.113 198 K HN 1.548 nan 8.250 nan 0.000 0.431 199 G N 1.692 110.515 108.800 0.038 0.000 2.201 199 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.212 199 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.212 199 G C 0.216 175.157 174.900 0.069 0.000 0.994 199 G CA 0.319 45.438 45.100 0.032 0.000 0.644 199 G HN 0.763 nan 8.290 nan 0.000 0.508 200 S N -0.238 115.522 115.700 0.101 0.000 2.754 200 S HA 0.397 4.864 4.470 -0.006 0.000 0.247 200 S C 0.639 175.305 174.600 0.110 0.000 1.031 200 S CA 0.799 59.054 58.200 0.092 0.000 1.014 200 S CB 0.170 63.419 63.200 0.081 0.000 0.918 200 S HN 1.288 nan 8.310 nan 0.000 0.519 201 N N 2.435 121.220 118.700 0.141 0.000 2.727 201 N HA -0.164 4.573 4.740 -0.006 0.000 0.249 201 N C -0.679 174.910 175.510 0.131 0.000 1.048 201 N CA 0.536 53.666 53.050 0.134 0.000 0.714 201 N CB -1.239 37.302 38.487 0.091 0.000 0.959 201 N HN 0.577 nan 8.380 nan 0.000 0.544 202 Q N -0.362 119.540 119.800 0.170 0.000 2.286 202 Q HA 0.060 4.396 4.340 -0.006 0.000 0.290 202 Q C 1.230 177.327 176.000 0.162 0.000 1.049 202 Q CA 0.980 56.885 55.803 0.170 0.000 0.923 202 Q CB 0.021 28.885 28.738 0.210 0.000 1.183 202 Q HN 0.572 nan 8.270 nan 0.000 0.383 203 c N 1.101 119.782 118.600 0.134 0.000 4.326 203 c HA -0.227 4.340 4.570 -0.006 0.000 0.284 203 c C 1.064 175.174 174.090 0.032 0.000 1.419 203 c CA 0.345 56.729 56.329 0.091 0.000 1.920 203 c CB -2.739 39.868 42.510 0.162 0.000 1.306 203 c HN 1.005 nan 8.230 nan 0.000 0.786 204 L N -2.750 118.499 121.223 0.044 0.000 3.865 204 L HA -0.261 4.076 4.340 -0.006 0.000 0.408 204 L C 1.394 178.266 176.870 0.004 0.000 1.209 204 L CA 0.621 55.474 54.840 0.021 0.000 0.940 204 L CB -1.742 40.316 42.059 -0.001 0.000 1.971 204 L HN 0.521 nan 8.230 nan 0.000 0.899 205 V N 1.063 120.985 119.914 0.013 0.000 2.594 205 V HA -0.248 3.869 4.120 -0.006 0.000 0.253 205 V C 2.436 178.480 176.094 -0.084 0.000 1.069 205 V CA 2.595 64.859 62.300 -0.059 0.000 1.082 205 V CB -0.222 31.537 31.823 -0.107 0.000 0.680 205 V HN 0.742 nan 8.190 nan 0.000 0.469 206 K N -0.406 119.986 120.400 -0.013 0.000 2.432 206 K HA -0.121 4.195 4.320 -0.006 0.000 0.196 206 K C 1.889 178.479 176.600 -0.017 0.000 1.038 206 K CA 1.510 57.795 56.287 -0.003 0.000 0.986 206 K CB -0.204 32.327 32.500 0.052 0.000 0.782 206 K HN 0.581 nan 8.250 nan 0.000 0.485 207 E N 1.315 121.504 120.200 -0.019 0.000 2.152 207 E HA -0.129 4.217 4.350 -0.006 0.000 0.192 207 E C -0.051 176.536 176.600 -0.022 0.000 0.983 207 E CA 0.745 57.135 56.400 -0.015 0.000 0.818 207 E CB 0.393 30.084 29.700 -0.013 0.000 0.758 207 E HN 0.406 nan 8.360 nan 0.000 0.467 208 E N -0.150 120.030 120.200 -0.033 0.000 3.284 208 E HA 0.341 4.687 4.350 -0.006 0.000 0.277 208 E C -1.738 174.843 176.600 -0.032 0.000 1.218 208 E CA -0.348 56.037 56.400 -0.025 0.000 0.925 208 E CB 1.008 30.695 29.700 -0.022 0.000 1.409 208 E HN 0.207 nan 8.360 nan 0.000 0.388 209 A N 1.550 124.339 122.820 -0.051 0.000 2.305 209 A HA 0.826 5.143 4.320 -0.006 0.000 0.322 209 A C -0.424 177.112 177.584 -0.080 0.000 1.187 209 A CA -0.333 51.658 52.037 -0.078 0.000 0.825 209 A CB 1.446 20.375 19.000 -0.118 0.000 1.164 209 A HN 0.331 nan 8.150 nan 0.000 0.498 210 S N -0.005 115.662 115.700 -0.054 0.000 2.596 210 S HA 0.799 5.265 4.470 -0.006 0.000 0.270 210 S C -0.708 173.836 174.600 -0.094 0.000 1.155 210 S CA -0.569 57.622 58.200 -0.015 0.000 0.827 210 S CB 1.874 65.231 63.200 0.262 0.000 1.130 210 S HN 1.156 nan 8.310 nan 0.000 0.467 211 S N 0.343 115.900 115.700 -0.239 0.000 2.533 211 S HA 0.738 5.205 4.470 -0.006 0.000 0.271 211 S C -0.654 173.676 174.600 -0.451 0.000 1.143 211 S CA -0.387 57.656 58.200 -0.261 0.000 0.891 211 S CB 1.209 64.285 63.200 -0.207 0.000 1.105 211 S HN 1.142 nan 8.310 nan 0.000 0.468 212 A N 2.385 124.850 122.820 -0.592 0.000 2.406 212 A HA 0.576 4.892 4.320 -0.006 0.000 0.243 212 A C -0.364 177.154 177.584 -0.111 0.000 1.082 212 A CA -0.198 51.552 52.037 -0.479 0.000 0.786 212 A CB 0.150 18.984 19.000 -0.276 0.000 1.029 212 A HN 0.941 nan 8.150 nan 0.000 0.495 213 V N 2.953 122.833 119.914 -0.056 0.000 2.334 213 V HA 0.235 4.352 4.120 -0.006 0.000 0.281 213 V C 0.031 176.163 176.094 0.063 0.000 1.016 213 V CA -0.530 61.788 62.300 0.031 0.000 0.832 213 V CB 1.101 32.936 31.823 0.020 0.000 0.999 213 V HN 0.632 nan 8.190 nan 0.000 0.439 214 V N 4.858 124.838 119.914 0.110 0.000 2.614 214 V HA 0.745 4.862 4.120 -0.006 0.000 0.291 214 V C 0.906 177.086 176.094 0.144 0.000 1.049 214 V CA 0.835 63.245 62.300 0.184 0.000 1.038 214 V CB 1.116 33.096 31.823 0.263 0.000 0.980 214 V HN 1.020 nan 8.190 nan 0.000 0.481 215 G N 0.000 108.896 108.800 0.160 0.000 5.446 215 G HA2 0.000 3.957 3.960 -0.006 0.000 0.244 215 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 215 G CA 0.000 45.170 45.100 0.117 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925