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 3mx4_1_F DATA FIRST_RESID 2 DATA SEQUENCE HNKKFDRSEH VYRNDSFLEL IKDAVRFFSG TPVHSLPPPE RFQGAGVYAL DATA SEQUENCE YYTGHYSLYD EYSRINRKAY NLPIYVGKAV PAGWRQSRIS DHETRAGSEL DATA SEQUENCE SNRIREHGRN IAKTSNLDLC DFSCRFVIFE ATGSDMISTV QAALIKIYKP DATA SEQUENCE LWNTVVDGFG NHTPGAGRFA QAKSDWDVIH PGREWAEKCT GVHSEPYFIE DATA SEQUENCE ERIKQYFSKS 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.347 175.328 0.032 0.000 0.993 2 H CA 0.000 56.069 56.048 0.036 0.000 1.023 2 H CB 0.000 29.782 29.762 0.034 0.000 1.292 3 N N 2.027 120.689 118.700 -0.063 0.000 2.514 3 N HA 0.637 5.372 4.740 -0.007 0.000 0.232 3 N C 0.739 176.270 175.510 0.036 0.000 1.107 3 N CA 1.077 54.120 53.050 -0.011 0.000 1.174 3 N CB -0.200 nan 38.487 nan 0.000 1.545 3 N HN 0.756 nan 8.380 nan 0.000 0.591 4 K N -1.089 119.310 120.400 -0.001 0.000 1.850 4 K HA 0.829 5.145 4.320 -0.007 0.000 0.251 4 K C 0.912 177.554 176.600 0.071 0.000 0.971 4 K CA 0.542 56.860 56.287 0.051 0.000 0.853 4 K CB -0.989 nan 32.500 nan 0.000 1.870 4 K HN 1.046 nan 8.250 nan 0.000 0.704 5 K N -0.335 120.114 120.400 0.081 0.000 2.218 5 K HA 0.509 4.824 4.320 -0.007 0.000 0.250 5 K C -0.191 176.498 176.600 0.148 0.000 1.024 5 K CA 0.836 57.194 56.287 0.120 0.000 0.842 5 K CB -0.284 nan 32.500 nan 0.000 1.041 5 K HN 0.927 nan 8.250 nan 0.000 0.522 6 F N 0.966 120.938 119.950 0.036 0.000 2.458 6 F HA 0.475 4.997 4.527 -0.007 0.000 0.336 6 F C -0.540 175.286 175.800 0.044 0.000 1.114 6 F CA -0.830 57.190 58.000 0.034 0.000 0.987 6 F CB 2.036 41.047 39.000 0.017 0.000 1.130 6 F HN 0.602 nan 8.300 nan 0.000 0.458 7 D N 5.718 125.898 120.400 -0.366 0.000 2.365 7 D HA 0.156 4.792 4.640 -0.007 0.000 0.235 7 D C 0.770 176.874 176.300 -0.327 0.000 1.368 7 D CA -0.314 53.586 54.000 -0.167 0.000 1.001 7 D CB 1.186 41.953 40.800 -0.054 0.000 1.364 7 D HN 0.749 nan 8.370 nan 0.000 0.577 8 R N 1.368 121.725 120.500 -0.239 0.000 2.174 8 R HA -0.165 4.171 4.340 -0.007 0.000 0.253 8 R C 1.400 177.719 176.300 0.031 0.000 1.165 8 R CA 1.913 57.958 56.100 -0.091 0.000 0.984 8 R CB 0.209 30.594 30.300 0.142 0.000 0.873 8 R HN 0.286 nan 8.270 nan 0.000 0.456 9 S N 0.634 116.343 115.700 0.016 0.000 2.382 9 S HA -0.139 4.327 4.470 -0.007 0.000 0.228 9 S C 1.225 175.817 174.600 -0.013 0.000 1.027 9 S CA 1.409 59.616 58.200 0.011 0.000 0.991 9 S CB -0.108 63.092 63.200 0.000 0.000 0.823 9 S HN 0.501 nan 8.310 nan 0.000 0.469 10 E N 0.156 120.319 120.200 -0.061 0.000 2.502 10 E HA 0.009 4.355 4.350 -0.007 0.000 0.194 10 E C 0.883 177.304 176.600 -0.297 0.000 1.062 10 E CA 0.293 56.591 56.400 -0.170 0.000 0.867 10 E CB -0.020 29.539 29.700 -0.236 0.000 0.888 10 E HN 0.637 nan 8.360 nan 0.000 0.510 11 H N -0.594 118.417 119.070 -0.098 0.000 2.705 11 H HA 0.141 4.692 4.556 -0.007 0.000 0.269 11 H C 0.236 175.555 175.328 -0.014 0.000 0.998 11 H CA 0.017 56.023 56.048 -0.071 0.000 1.193 11 H CB 0.912 30.611 29.762 -0.104 0.000 1.485 11 H HN -0.052 nan 8.280 nan 0.000 0.521 12 V N 1.983 121.948 119.914 0.084 0.000 2.530 12 V HA -0.024 4.091 4.120 -0.007 0.000 0.282 12 V C -0.388 175.763 176.094 0.094 0.000 1.048 12 V CA -0.394 61.953 62.300 0.078 0.000 0.997 12 V CB 0.774 32.622 31.823 0.041 0.000 0.987 12 V HN 0.183 nan 8.190 nan 0.000 0.477 13 Y N 5.923 126.208 120.300 -0.026 0.000 2.369 13 Y HA 0.627 5.172 4.550 -0.007 0.000 0.337 13 Y C 0.189 176.067 175.900 -0.037 0.000 0.961 13 Y CA -0.718 57.357 58.100 -0.041 0.000 1.186 13 Y CB 0.793 39.218 38.460 -0.057 0.000 1.139 13 Y HN 0.589 nan 8.280 nan 0.000 0.494 14 R N 4.571 124.757 120.500 -0.523 0.000 2.561 14 R HA 0.410 4.746 4.340 -0.007 0.000 0.297 14 R C -1.478 174.476 176.300 -0.576 0.000 0.969 14 R CA -0.832 55.010 56.100 -0.429 0.000 0.879 14 R CB 1.451 31.638 30.300 -0.187 0.000 1.178 14 R HN 0.775 nan 8.270 nan 0.000 0.445 15 N N 1.184 119.623 118.700 -0.436 0.000 2.699 15 N HA 0.086 4.822 4.740 -0.007 0.000 0.271 15 N C -0.586 174.910 175.510 -0.023 0.000 1.216 15 N CA -0.191 52.702 53.050 -0.262 0.000 0.844 15 N CB 1.017 39.310 38.487 -0.324 0.000 1.462 15 N HN 0.541 nan 8.380 nan 0.000 0.555 16 D N 0.393 120.800 120.400 0.012 0.000 2.269 16 D HA -0.131 4.504 4.640 -0.007 0.000 0.208 16 D C 1.608 177.981 176.300 0.121 0.000 0.963 16 D CA 0.642 54.691 54.000 0.080 0.000 0.864 16 D CB 0.146 40.962 40.800 0.027 0.000 0.936 16 D HN 0.500 nan 8.370 nan 0.000 0.505 17 S N 0.556 116.317 115.700 0.102 0.000 2.484 17 S HA -0.211 4.255 4.470 -0.007 0.000 0.250 17 S C 1.602 176.292 174.600 0.151 0.000 0.995 17 S CA 0.810 59.071 58.200 0.101 0.000 0.967 17 S CB -0.613 62.642 63.200 0.092 0.000 0.752 17 S HN 0.460 nan 8.310 nan 0.000 0.517 18 F N 0.374 120.335 119.950 0.018 0.000 2.530 18 F HA 0.252 4.774 4.527 -0.007 0.000 0.292 18 F C 1.408 177.225 175.800 0.027 0.000 1.109 18 F CA -0.127 57.893 58.000 0.032 0.000 1.450 18 F CB -0.249 38.780 39.000 0.049 0.000 1.114 18 F HN 0.084 nan 8.300 nan 0.000 0.560 19 L N 1.737 122.592 121.223 -0.614 0.000 1.990 19 L HA -0.213 4.122 4.340 -0.007 0.000 0.213 19 L C 2.539 179.214 176.870 -0.324 0.000 1.072 19 L CA 1.885 56.364 54.840 -0.602 0.000 0.755 19 L CB -1.788 40.100 42.059 -0.285 0.000 0.889 19 L HN 0.325 nan 8.230 nan 0.000 0.432 20 E N -0.525 119.576 120.200 -0.164 0.000 2.077 20 E HA -0.198 4.148 4.350 -0.007 0.000 0.193 20 E C 2.338 178.903 176.600 -0.058 0.000 0.989 20 E CA 0.467 56.818 56.400 -0.083 0.000 0.800 20 E CB -0.398 29.280 29.700 -0.037 0.000 0.746 20 E HN 0.244 nan 8.360 nan 0.000 0.452 21 L N 1.416 122.610 121.223 -0.048 0.000 2.010 21 L HA -0.234 4.102 4.340 -0.007 0.000 0.219 21 L C 2.314 179.180 176.870 -0.007 0.000 1.077 21 L CA 1.645 56.486 54.840 0.002 0.000 0.773 21 L CB -0.894 41.201 42.059 0.060 0.000 0.892 21 L HN 0.127 nan 8.230 nan 0.000 0.436 22 I N -0.628 119.879 120.570 -0.105 0.000 2.315 22 I HA -0.237 3.929 4.170 -0.007 0.000 0.248 22 I C 2.474 178.575 176.117 -0.026 0.000 1.117 22 I CA 1.043 62.294 61.300 -0.082 0.000 1.404 22 I CB -1.089 36.773 38.000 -0.230 0.000 1.071 22 I HN 0.282 nan 8.210 nan 0.000 0.419 23 K N 0.443 120.813 120.400 -0.051 0.000 2.057 23 K HA -0.221 4.094 4.320 -0.007 0.000 0.206 23 K C 1.857 178.487 176.600 0.050 0.000 1.050 23 K CA 1.685 57.968 56.287 -0.008 0.000 0.935 23 K CB -0.190 32.293 32.500 -0.029 0.000 0.715 23 K HN 0.179 nan 8.250 nan 0.000 0.439 24 D N 0.544 120.975 120.400 0.052 0.000 2.116 24 D HA -0.201 4.435 4.640 -0.007 0.000 0.193 24 D C 1.679 178.073 176.300 0.155 0.000 0.998 24 D CA 1.774 55.827 54.000 0.089 0.000 0.836 24 D CB -0.052 40.786 40.800 0.063 0.000 0.951 24 D HN 0.218 nan 8.370 nan 0.000 0.449 25 A N -0.224 122.694 122.820 0.163 0.000 1.908 25 A HA -0.137 4.178 4.320 -0.007 0.000 0.218 25 A C 2.585 180.356 177.584 0.312 0.000 1.181 25 A CA 1.823 54.018 52.037 0.263 0.000 0.627 25 A CB -0.878 18.307 19.000 0.308 0.000 0.818 25 A HN 0.232 nan 8.150 nan 0.000 0.445 26 V N -0.366 119.672 119.914 0.206 0.000 2.343 26 V HA -0.265 3.851 4.120 -0.007 0.000 0.247 26 V C 2.657 178.889 176.094 0.230 0.000 1.051 26 V CA 2.371 64.786 62.300 0.192 0.000 1.036 26 V CB -0.817 31.062 31.823 0.092 0.000 0.654 26 V HN 0.498 nan 8.190 nan 0.000 0.451 27 R N -0.641 119.970 120.500 0.185 0.000 2.083 27 R HA -0.171 4.165 4.340 -0.007 0.000 0.237 27 R C 2.059 178.472 176.300 0.189 0.000 1.137 27 R CA 2.029 58.224 56.100 0.158 0.000 0.951 27 R CB -0.773 29.604 30.300 0.128 0.000 0.851 27 R HN 0.555 nan 8.270 nan 0.000 0.434 28 F N -0.239 119.770 119.950 0.099 0.000 2.084 28 F HA -0.151 4.372 4.527 -0.007 0.000 0.296 28 F C 1.912 177.764 175.800 0.087 0.000 1.111 28 F CA 1.355 59.394 58.000 0.065 0.000 1.224 28 F CB -0.592 38.433 39.000 0.041 0.000 0.991 28 F HN 0.020 nan 8.300 nan 0.000 0.471 29 F N 1.051 121.069 119.950 0.114 0.000 2.063 29 F HA -0.320 4.202 4.527 -0.008 0.000 0.298 29 F C 2.585 178.333 175.800 -0.087 0.000 1.109 29 F CA 2.330 60.337 58.000 0.011 0.000 1.212 29 F CB -0.850 38.249 39.000 0.164 0.000 0.973 29 F HN -0.033 nan 8.300 nan 0.000 0.480 30 S N -0.202 115.653 115.700 0.258 0.000 2.407 30 S HA -0.205 4.260 4.470 -0.007 0.000 0.235 30 S C 1.962 176.514 174.600 -0.081 0.000 1.036 30 S CA 1.231 59.512 58.200 0.135 0.000 1.013 30 S CB -1.142 62.161 63.200 0.172 0.000 0.820 30 S HN 0.611 nan 8.310 nan 0.000 0.476 31 G N 1.630 110.316 108.800 -0.189 0.000 3.233 31 G HA2 0.220 4.176 3.960 -0.007 0.000 0.227 31 G HA3 0.220 4.176 3.960 -0.007 0.000 0.227 31 G C 0.414 175.071 174.900 -0.405 0.000 1.175 31 G CA 0.151 45.096 45.100 -0.258 0.000 0.781 31 G HN 0.555 nan 8.290 nan 0.000 0.542 32 T N -0.221 114.012 114.554 -0.534 0.000 2.913 32 T HA 0.566 4.912 4.350 -0.007 0.000 0.287 32 T C -2.481 171.920 174.700 -0.499 0.000 1.008 32 T CA -1.897 59.840 62.100 -0.604 0.000 1.067 32 T CB 2.239 70.652 68.868 -0.758 0.000 0.996 32 T HN -0.074 nan 8.240 nan 0.000 0.513 33 P HA 0.275 nan 4.420 nan 0.000 0.272 33 P C -0.681 176.274 177.300 -0.574 0.000 1.223 33 P CA -0.465 62.351 63.100 -0.474 0.000 0.784 33 P CB 0.515 31.936 31.700 -0.466 0.000 0.923 34 V N 3.094 122.682 119.914 -0.543 0.000 2.532 34 V HA 0.356 4.471 4.120 -0.007 0.000 0.295 34 V C 0.318 176.090 176.094 -0.537 0.000 1.041 34 V CA -0.193 61.790 62.300 -0.527 0.000 0.926 34 V CB 0.695 32.123 31.823 -0.660 0.000 0.992 34 V HN 0.669 nan 8.190 nan 0.000 0.457 35 H N 0.295 119.283 119.070 -0.138 0.000 2.949 35 H HA 0.567 5.118 4.556 -0.007 0.000 0.310 35 H C 0.138 175.468 175.328 0.004 0.000 1.405 35 H CA -0.467 55.562 56.048 -0.032 0.000 1.253 35 H CB 1.740 31.545 29.762 0.072 0.000 1.932 35 H HN 0.752 nan 8.280 nan 0.000 0.602 36 S N 0.477 116.313 115.700 0.227 0.000 2.634 36 S HA 0.276 4.741 4.470 -0.007 0.000 0.261 36 S C -0.555 174.156 174.600 0.184 0.000 1.271 36 S CA -0.700 57.599 58.200 0.164 0.000 0.985 36 S CB 0.812 64.089 63.200 0.128 0.000 0.968 36 S HN 0.371 nan 8.310 nan 0.000 0.568 37 L N 2.134 123.469 121.223 0.187 0.000 2.316 37 L HA 0.621 4.957 4.340 -0.007 0.000 0.280 37 L C -2.564 174.379 176.870 0.123 0.000 1.006 37 L CA -1.980 52.967 54.840 0.179 0.000 0.836 37 L CB 1.229 43.431 42.059 0.239 0.000 1.221 37 L HN 0.562 nan 8.230 nan 0.000 0.418 38 P HA 0.550 nan 4.420 nan 0.000 0.280 38 P C -2.894 174.445 177.300 0.064 0.000 1.272 38 P CA -2.025 61.110 63.100 0.059 0.000 0.819 38 P CB 0.089 31.791 31.700 0.004 0.000 1.122 39 P HA 0.161 nan 4.420 nan 0.000 0.272 39 P C -1.646 175.647 177.300 -0.013 0.000 1.230 39 P CA -1.297 61.821 63.100 0.031 0.000 0.788 39 P CB -0.789 30.958 31.700 0.077 0.000 0.949 40 P HA -0.022 nan 4.420 nan 0.000 0.234 40 P C -0.122 177.168 177.300 -0.017 0.000 1.167 40 P CA 1.287 64.361 63.100 -0.044 0.000 0.763 40 P CB 0.608 32.265 31.700 -0.070 0.000 0.835 41 E N -0.951 119.254 120.200 0.008 0.000 2.408 41 E HA 0.395 4.741 4.350 -0.007 0.000 0.275 41 E C -0.232 176.449 176.600 0.135 0.000 0.935 41 E CA -0.928 55.504 56.400 0.054 0.000 0.775 41 E CB 2.246 31.981 29.700 0.058 0.000 1.277 41 E HN -0.090 nan 8.360 nan 0.000 0.455 42 R N 1.085 121.631 120.500 0.076 0.000 2.596 42 R HA 0.663 4.999 4.340 -0.007 0.000 0.267 42 R C -0.538 175.836 176.300 0.123 0.000 1.026 42 R CA -0.503 55.580 56.100 -0.028 0.000 1.087 42 R CB 0.697 30.930 30.300 -0.110 0.000 1.132 42 R HN 0.457 nan 8.270 nan 0.000 0.531 43 F N -2.447 117.454 119.950 -0.081 0.000 2.770 43 F HA 0.345 4.868 4.527 -0.008 0.000 0.313 43 F C -1.153 174.623 175.800 -0.039 0.000 1.154 43 F CA -1.351 56.623 58.000 -0.043 0.000 0.923 43 F CB 1.167 40.152 39.000 -0.024 0.000 1.301 43 F HN 0.243 nan 8.300 nan 0.000 0.449 44 Q N 0.770 120.681 119.800 0.184 0.000 2.227 44 Q HA 0.726 5.062 4.340 -0.007 0.000 0.245 44 Q C -0.106 176.012 176.000 0.196 0.000 0.926 44 Q CA -0.125 55.733 55.803 0.090 0.000 0.895 44 Q CB 1.904 30.691 28.738 0.081 0.000 1.230 44 Q HN 1.299 nan 8.270 nan 0.000 0.450 45 G N -0.280 108.594 108.800 0.123 0.000 2.362 45 G HA2 0.319 4.274 3.960 -0.007 0.000 0.656 45 G HA3 0.319 4.274 3.960 -0.007 0.000 0.656 45 G C -1.688 173.313 174.900 0.168 0.000 1.376 45 G CA -0.504 44.703 45.100 0.178 0.000 0.971 45 G HN 0.713 nan 8.290 nan 0.000 0.636 46 A N -0.639 122.302 122.820 0.202 0.000 2.299 46 A HA 1.218 5.533 4.320 -0.007 0.000 0.332 46 A C 0.812 178.602 177.584 0.344 0.000 1.131 46 A CA 0.468 52.634 52.037 0.214 0.000 0.844 46 A CB 1.624 20.727 19.000 0.172 0.000 1.251 46 A HN 2.833 nan 8.150 nan 0.000 0.486 47 G N -1.656 107.376 108.800 0.386 0.000 2.344 47 G HA2 0.511 4.467 3.960 -0.007 0.000 0.282 47 G HA3 0.511 4.467 3.960 -0.007 0.000 0.282 47 G C -1.738 173.481 174.900 0.532 0.000 1.281 47 G CA 0.170 45.624 45.100 0.590 0.000 0.877 47 G HN 1.334 nan 8.290 nan 0.000 0.494 48 V N 0.466 120.773 119.914 0.656 0.000 2.914 48 V HA 0.886 5.001 4.120 -0.007 0.000 0.314 48 V C -0.884 175.655 176.094 0.742 0.000 1.084 48 V CA -0.575 62.030 62.300 0.509 0.000 0.963 48 V CB 1.575 33.616 31.823 0.363 0.000 1.025 48 V HN 1.276 nan 8.190 nan 0.000 0.432 49 Y N 0.980 121.552 120.300 0.455 0.000 2.609 49 Y HA 0.937 5.483 4.550 -0.008 0.000 0.336 49 Y C -0.599 175.539 175.900 0.397 0.000 1.129 49 Y CA -1.149 57.283 58.100 0.552 0.000 1.040 49 Y CB 1.632 40.364 38.460 0.454 0.000 1.310 49 Y HN 0.793 nan 8.280 nan 0.000 0.460 50 A N 2.339 125.483 122.820 0.540 0.000 2.435 50 A HA 0.823 5.139 4.320 -0.007 0.000 0.304 50 A C -2.219 175.379 177.584 0.023 0.000 1.064 50 A CA -0.755 51.355 52.037 0.121 0.000 0.727 50 A CB 1.587 20.632 19.000 0.075 0.000 1.284 50 A HN 0.569 nan 8.150 nan 0.000 0.415 51 L N 1.295 122.419 121.223 -0.165 0.000 2.346 51 L HA 0.648 4.983 4.340 -0.007 0.000 0.274 51 L C -1.177 175.392 176.870 -0.502 0.000 1.007 51 L CA -0.655 54.144 54.840 -0.070 0.000 0.818 51 L CB 1.075 43.258 42.059 0.205 0.000 1.284 51 L HN 0.656 nan 8.230 nan 0.000 0.424 52 Y N 1.795 122.115 120.300 0.033 0.000 2.425 52 Y HA 0.471 5.016 4.550 -0.008 0.000 0.344 52 Y C -0.790 175.010 175.900 -0.166 0.000 0.969 52 Y CA -0.705 57.350 58.100 -0.075 0.000 1.052 52 Y CB 1.845 40.356 38.460 0.086 0.000 1.215 52 Y HN 0.416 nan 8.280 nan 0.000 0.451 53 Y N 2.037 122.061 120.300 -0.460 0.000 2.341 53 Y HA 0.445 4.990 4.550 -0.009 0.000 0.337 53 Y C 0.622 176.355 175.900 -0.279 0.000 1.014 53 Y CA -0.985 56.713 58.100 -0.669 0.000 1.111 53 Y CB 1.707 39.633 38.460 -0.891 0.000 1.194 53 Y HN 0.696 nan 8.280 nan 0.000 0.462 54 T N 1.062 115.197 114.554 -0.698 0.000 3.337 54 T HA 0.441 4.786 4.350 -0.007 0.000 0.299 54 T C 0.507 174.693 174.700 -0.857 0.000 0.998 54 T CA 0.026 61.800 62.100 -0.545 0.000 0.948 54 T CB -0.436 68.263 68.868 -0.283 0.000 1.170 54 T HN 0.734 nan 8.240 nan 0.000 0.508 55 G N 0.073 107.893 108.800 -1.634 0.000 2.531 55 G HA2 0.467 4.423 3.960 -0.007 0.000 0.281 55 G HA3 0.467 4.423 3.960 -0.007 0.000 0.281 55 G C -0.018 174.479 174.900 -0.671 0.000 1.382 55 G CA -0.641 43.789 45.100 -1.116 0.000 1.045 55 G HN 0.531 nan 8.290 nan 0.000 0.533 56 H N -1.367 117.776 119.070 0.122 0.000 2.649 56 H HA 0.106 4.659 4.556 -0.005 0.000 0.258 56 H C -0.577 174.914 175.328 0.272 0.000 1.165 56 H CA -0.688 55.469 56.048 0.182 0.000 1.006 56 H CB 0.186 29.992 29.762 0.072 0.000 1.743 56 H HN 0.424 nan 8.280 nan 0.000 0.609 57 Y N 3.411 123.939 120.300 0.379 0.000 2.811 57 Y HA -0.146 4.401 4.550 -0.005 0.000 0.334 57 Y C 1.738 177.702 175.900 0.108 0.000 1.247 57 Y CA 0.319 58.542 58.100 0.204 0.000 1.526 57 Y CB 0.992 39.540 38.460 0.148 0.000 1.284 57 Y HN 0.145 nan 8.280 nan 0.000 0.586 58 S N 5.088 120.401 115.700 -0.646 0.000 2.359 58 S HA -0.245 4.220 4.470 -0.007 0.000 0.224 58 S C 1.795 176.157 174.600 -0.397 0.000 1.035 58 S CA 1.733 59.689 58.200 -0.407 0.000 1.018 58 S CB -0.797 62.184 63.200 -0.365 0.000 0.876 58 S HN 0.803 nan 8.310 nan 0.000 0.448 59 L N -0.977 119.836 121.223 -0.683 0.000 2.261 59 L HA -0.050 4.285 4.340 -0.007 0.000 0.216 59 L C 1.573 178.491 176.870 0.081 0.000 1.114 59 L CA 1.127 55.789 54.840 -0.297 0.000 0.777 59 L CB -0.634 41.228 42.059 -0.329 0.000 0.910 59 L HN 0.358 nan 8.230 nan 0.000 0.440 60 Y N -2.044 118.287 120.300 0.051 0.000 2.557 60 Y HA 0.099 4.645 4.550 -0.006 0.000 0.247 60 Y C 1.641 177.582 175.900 0.069 0.000 1.164 60 Y CA -1.099 57.105 58.100 0.174 0.000 1.218 60 Y CB -0.406 38.298 38.460 0.406 0.000 1.210 60 Y HN 0.058 nan 8.280 nan 0.000 0.529 61 D N 0.742 121.191 120.400 0.081 0.000 2.263 61 D HA -0.146 4.490 4.640 -0.007 0.000 0.208 61 D C 1.774 178.038 176.300 -0.059 0.000 0.971 61 D CA 1.183 55.228 54.000 0.074 0.000 0.867 61 D CB 0.382 41.211 40.800 0.048 0.000 0.929 61 D HN 0.193 nan 8.370 nan 0.000 0.492 62 E N -0.574 119.426 120.200 -0.332 0.000 2.118 62 E HA -0.198 4.147 4.350 -0.007 0.000 0.195 62 E C 1.961 178.447 176.600 -0.189 0.000 0.992 62 E CA 0.698 56.852 56.400 -0.410 0.000 0.804 62 E CB -0.339 28.788 29.700 -0.956 0.000 0.741 62 E HN 0.539 nan 8.360 nan 0.000 0.458 63 Y N 1.226 121.527 120.300 0.002 0.000 2.207 63 Y HA -0.205 4.340 4.550 -0.007 0.000 0.287 63 Y C 2.799 178.669 175.900 -0.050 0.000 1.156 63 Y CA 1.410 59.553 58.100 0.072 0.000 1.182 63 Y CB -0.853 37.713 38.460 0.177 0.000 0.979 63 Y HN 0.077 nan 8.280 nan 0.000 0.521 64 S N 0.016 115.726 115.700 0.016 0.000 2.419 64 S HA -0.203 4.262 4.470 -0.007 0.000 0.233 64 S C 2.076 176.645 174.600 -0.052 0.000 1.016 64 S CA 1.099 59.218 58.200 -0.135 0.000 0.974 64 S CB -0.305 62.696 63.200 -0.331 0.000 0.786 64 S HN 0.496 nan 8.310 nan 0.000 0.492 65 R N 0.812 121.302 120.500 -0.017 0.000 2.052 65 R HA 0.221 4.556 4.340 -0.007 0.000 0.226 65 R C 2.307 178.602 176.300 -0.007 0.000 1.145 65 R CA 1.347 57.438 56.100 -0.015 0.000 0.952 65 R CB -0.419 29.866 30.300 -0.023 0.000 0.847 65 R HN 0.472 nan 8.270 nan 0.000 0.431 66 I N 1.070 121.656 120.570 0.027 0.000 2.264 66 I HA -0.269 3.897 4.170 -0.007 0.000 0.248 66 I C 0.876 177.015 176.117 0.038 0.000 1.111 66 I CA 1.564 62.901 61.300 0.063 0.000 1.382 66 I CB -0.203 37.884 38.000 0.144 0.000 1.060 66 I HN 0.299 nan 8.210 nan 0.000 0.418 67 N N -0.166 118.544 118.700 0.016 0.000 2.251 67 N HA 0.045 4.781 4.740 -0.007 0.000 0.217 67 N C 1.491 176.861 175.510 -0.232 0.000 1.124 67 N CA -0.262 52.727 53.050 -0.102 0.000 0.843 67 N CB 0.342 38.797 38.487 -0.052 0.000 1.024 67 N HN 0.146 nan 8.380 nan 0.000 0.501 68 R N 1.502 121.911 120.500 -0.151 0.000 2.070 68 R HA 0.002 4.338 4.340 -0.007 0.000 0.233 68 R C 1.442 177.627 176.300 -0.193 0.000 1.137 68 R CA 1.625 57.631 56.100 -0.156 0.000 0.945 68 R CB 0.164 30.413 30.300 -0.085 0.000 0.845 68 R HN -0.072 nan 8.270 nan 0.000 0.430 69 K N -0.851 119.452 120.400 -0.163 0.000 2.334 69 K HA 0.336 4.651 4.320 -0.007 0.000 0.195 69 K C -0.061 176.424 176.600 -0.191 0.000 1.045 69 K CA 0.762 56.960 56.287 -0.149 0.000 1.004 69 K CB 1.139 33.585 32.500 -0.091 0.000 0.837 69 K HN 0.274 nan 8.250 nan 0.000 0.510 70 A N 0.085 122.762 122.820 -0.237 0.000 2.594 70 A HA 0.596 4.912 4.320 -0.007 0.000 0.291 70 A C -1.589 175.764 177.584 -0.385 0.000 1.105 70 A CA -0.686 51.198 52.037 -0.254 0.000 0.694 70 A CB 0.505 19.435 19.000 -0.116 0.000 1.291 70 A HN 0.098 nan 8.150 nan 0.000 0.410 71 Y N 2.287 122.430 120.300 -0.261 0.000 2.632 71 Y HA 0.153 4.698 4.550 -0.007 0.000 0.336 71 Y C 1.259 176.937 175.900 -0.371 0.000 1.237 71 Y CA -0.273 57.545 58.100 -0.471 0.000 1.595 71 Y CB 0.092 38.028 38.460 -0.875 0.000 1.508 71 Y HN 0.674 nan 8.280 nan 0.000 0.480 72 N N 1.129 119.819 118.700 -0.016 0.000 2.258 72 N HA 0.003 4.739 4.740 -0.007 0.000 0.183 72 N C -0.270 175.369 175.510 0.214 0.000 1.029 72 N CA 0.555 53.668 53.050 0.105 0.000 0.857 72 N CB 0.248 38.798 38.487 0.106 0.000 1.008 72 N HN 0.292 nan 8.380 nan 0.000 0.433 73 L N 3.243 124.639 121.223 0.288 0.000 2.298 73 L HA 0.492 4.828 4.340 -0.007 0.000 0.284 73 L C -2.593 174.414 176.870 0.229 0.000 1.013 73 L CA -2.210 52.806 54.840 0.293 0.000 0.824 73 L CB 1.474 43.771 42.059 0.397 0.000 1.221 73 L HN -0.085 nan 8.230 nan 0.000 0.418 74 P HA 0.210 nan 4.420 nan 0.000 0.278 74 P C 0.725 177.808 177.300 -0.363 0.000 1.238 74 P CA -0.091 62.721 63.100 -0.481 0.000 0.794 74 P CB 1.413 32.752 31.700 -0.602 0.000 0.955 75 I N 1.489 121.711 120.570 -0.580 0.000 3.419 75 I HA 0.066 4.232 4.170 -0.007 0.000 0.286 75 I C -0.417 175.447 176.117 -0.421 0.000 1.268 75 I CA 0.466 61.337 61.300 -0.716 0.000 1.414 75 I CB 0.133 37.364 38.000 -1.281 0.000 1.074 75 I HN 0.258 nan 8.210 nan 0.000 0.457 76 Y N -0.874 119.184 120.300 -0.403 0.000 2.457 76 Y HA 0.370 4.916 4.550 -0.007 0.000 0.322 76 Y C -1.760 174.021 175.900 -0.198 0.000 1.218 76 Y CA -1.064 56.922 58.100 -0.190 0.000 1.116 76 Y CB 1.047 39.481 38.460 -0.043 0.000 1.335 76 Y HN -0.374 nan 8.280 nan 0.000 0.452 77 V N 5.823 125.266 119.914 -0.784 0.000 2.407 77 V HA 0.835 4.950 4.120 -0.007 0.000 0.291 77 V C 0.202 175.659 176.094 -1.061 0.000 1.018 77 V CA 0.024 61.902 62.300 -0.702 0.000 0.842 77 V CB 1.358 32.920 31.823 -0.435 0.000 0.996 77 V HN 0.995 nan 8.190 nan 0.000 0.426 78 G N 4.002 112.079 108.800 -1.206 0.000 2.597 78 G HA2 0.782 4.738 3.960 -0.007 0.000 0.317 78 G HA3 0.782 4.738 3.960 -0.007 0.000 0.317 78 G C -0.964 173.502 174.900 -0.724 0.000 1.230 78 G CA -0.787 43.661 45.100 -1.086 0.000 0.996 78 G HN 0.712 nan 8.290 nan 0.000 0.490 79 K N -1.461 118.813 120.400 -0.210 0.000 2.385 79 K HA 0.780 5.095 4.320 -0.007 0.000 0.248 79 K C -1.215 175.505 176.600 0.200 0.000 0.955 79 K CA -1.019 55.278 56.287 0.016 0.000 0.816 79 K CB 2.695 35.140 32.500 -0.091 0.000 1.250 79 K HN 0.642 nan 8.250 nan 0.000 0.434 80 A N 2.446 125.398 122.820 0.221 0.000 2.545 80 A HA 0.392 4.708 4.320 -0.007 0.000 0.300 80 A C -0.913 176.715 177.584 0.074 0.000 1.252 80 A CA -0.725 51.402 52.037 0.150 0.000 0.753 80 A CB 0.975 20.088 19.000 0.189 0.000 1.144 80 A HN 0.432 nan 8.150 nan 0.000 0.457 81 V N 3.711 123.602 119.914 -0.039 0.000 2.834 81 V HA 0.308 4.424 4.120 -0.007 0.000 0.301 81 V C -1.859 174.246 176.094 0.018 0.000 1.066 81 V CA -1.303 60.953 62.300 -0.072 0.000 1.052 81 V CB 1.446 33.054 31.823 -0.359 0.000 1.021 81 V HN 0.758 nan 8.190 nan 0.000 0.480 82 P HA 0.155 nan 4.420 nan 0.000 0.269 82 P C -0.585 176.783 177.300 0.113 0.000 1.215 82 P CA -0.088 63.072 63.100 0.100 0.000 0.780 82 P CB 0.331 32.103 31.700 0.119 0.000 0.898 83 A N 1.837 124.705 122.820 0.081 0.000 2.531 83 A HA 0.406 4.722 4.320 -0.007 0.000 0.236 83 A C 1.405 179.055 177.584 0.109 0.000 1.062 83 A CA 0.906 52.992 52.037 0.081 0.000 0.760 83 A CB -1.280 17.747 19.000 0.045 0.000 0.995 83 A HN 0.883 nan 8.150 nan 0.000 0.501 84 G N 0.222 109.096 108.800 0.124 0.000 2.192 84 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.193 84 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.193 84 G C 0.669 175.650 174.900 0.134 0.000 0.999 84 G CA 0.656 45.818 45.100 0.102 0.000 0.659 84 G HN 0.909 nan 8.290 nan 0.000 0.503 85 W N 0.904 122.202 121.300 -0.003 0.000 2.302 85 W HA -0.087 4.569 4.660 -0.007 0.000 0.320 85 W C 2.677 179.189 176.519 -0.011 0.000 1.241 85 W CA 2.736 60.077 57.345 -0.007 0.000 1.264 85 W CB -0.118 29.339 29.460 -0.004 0.000 1.154 85 W HN 0.376 nan 8.180 nan 0.000 0.483 86 R N -0.723 119.892 120.500 0.191 0.000 2.090 86 R HA -0.061 4.274 4.340 -0.007 0.000 0.219 86 R C 1.901 178.191 176.300 -0.016 0.000 1.100 86 R CA 1.633 57.776 56.100 0.073 0.000 0.991 86 R CB -0.211 30.168 30.300 0.131 0.000 0.893 86 R HN 0.243 nan 8.270 nan 0.000 0.443 87 Q N -1.166 118.637 119.800 0.005 0.000 2.322 87 Q HA 0.149 4.485 4.340 -0.007 0.000 0.250 87 Q C 0.180 176.168 176.000 -0.021 0.000 0.853 87 Q CA 0.308 56.103 55.803 -0.014 0.000 0.951 87 Q CB 1.450 30.188 28.738 0.001 0.000 1.114 87 Q HN 0.210 nan 8.270 nan 0.000 0.523 88 S N 1.164 116.859 115.700 -0.009 0.000 3.698 88 S HA -0.119 4.347 4.470 -0.007 0.000 0.338 88 S C -0.352 174.245 174.600 -0.005 0.000 1.089 88 S CA 0.151 58.344 58.200 -0.011 0.000 0.991 88 S CB -0.608 62.567 63.200 -0.042 0.000 0.909 88 S HN 0.295 nan 8.310 nan 0.000 0.485 89 R N 1.934 122.436 120.500 0.003 0.000 2.419 89 R HA 0.309 4.645 4.340 -0.007 0.000 0.305 89 R C 0.613 176.917 176.300 0.006 0.000 1.242 89 R CA 0.106 56.207 56.100 0.002 0.000 1.105 89 R CB -0.598 29.703 30.300 0.001 0.000 1.116 89 R HN 0.656 nan 8.270 nan 0.000 0.523 90 I N -0.686 119.887 120.570 0.005 0.000 2.862 90 I HA 0.290 4.456 4.170 -0.007 0.000 0.285 90 I C -0.184 175.936 176.117 0.005 0.000 1.339 90 I CA -0.616 60.690 61.300 0.008 0.000 1.002 90 I CB 1.008 39.017 38.000 0.016 0.000 1.618 90 I HN 0.027 nan 8.210 nan 0.000 0.593 91 S N 1.593 117.294 115.700 0.002 0.000 2.596 91 S HA 0.260 4.726 4.470 -0.007 0.000 0.262 91 S C 1.754 176.354 174.600 0.001 0.000 1.218 91 S CA 0.301 58.501 58.200 0.000 0.000 0.998 91 S CB 0.469 63.668 63.200 -0.002 0.000 1.060 91 S HN 0.711 nan 8.310 nan 0.000 0.552 92 D N -0.259 120.141 120.400 -0.001 0.000 2.204 92 D HA -0.207 4.428 4.640 -0.007 0.000 0.189 92 D C 1.047 177.347 176.300 0.000 0.000 1.006 92 D CA 2.293 56.293 54.000 -0.000 0.000 0.855 92 D CB -1.993 38.806 40.800 -0.002 0.000 0.946 92 D HN 0.942 nan 8.370 nan 0.000 0.448 93 H N 0.247 119.317 119.070 -0.000 0.000 3.017 93 H HA 0.471 5.023 4.556 -0.007 0.000 0.276 93 H C 1.316 176.645 175.328 0.002 0.000 1.062 93 H CA 0.282 56.331 56.048 0.000 0.000 1.486 93 H CB 0.091 29.852 29.762 -0.001 0.000 1.507 93 H HN 0.431 nan 8.280 nan 0.000 0.508 94 E N 2.047 122.249 120.200 0.003 0.000 1.927 94 E HA -0.072 4.273 4.350 -0.007 0.000 0.221 94 E C 1.238 177.842 176.600 0.006 0.000 0.965 94 E CA 2.071 58.474 56.400 0.005 0.000 0.881 94 E CB -0.362 29.342 29.700 0.006 0.000 0.810 94 E HN 1.090 nan 8.360 nan 0.000 0.569 95 T N -3.807 110.751 114.554 0.006 0.000 2.739 95 T HA 0.626 4.971 4.350 -0.007 0.000 0.303 95 T C -0.029 174.674 174.700 0.005 0.000 1.389 95 T CA 0.940 63.044 62.100 0.007 0.000 1.001 95 T CB 1.118 69.993 68.868 0.012 0.000 1.436 95 T HN 0.396 nan 8.240 nan 0.000 0.500 96 R N -1.237 119.264 120.500 0.003 0.000 3.479 96 R HA 0.367 4.703 4.340 -0.007 0.000 0.400 96 R C 0.585 176.888 176.300 0.005 0.000 1.063 96 R CA 1.088 57.189 56.100 0.001 0.000 0.920 96 R CB -2.469 27.832 30.300 0.002 0.000 1.673 96 R HN 2.593 nan 8.270 nan 0.000 0.489 97 A N 1.013 123.838 122.820 0.008 0.000 2.507 97 A HA 0.554 4.870 4.320 -0.007 0.000 0.281 97 A C 1.387 178.977 177.584 0.009 0.000 1.154 97 A CA 0.616 52.663 52.037 0.016 0.000 0.828 97 A CB -0.593 nan 19.000 nan 0.000 1.069 97 A HN 2.094 nan 8.150 nan 0.000 0.522 98 G N 1.602 110.410 108.800 0.014 0.000 2.559 98 G HA2 0.379 4.335 3.960 -0.007 0.000 0.235 98 G HA3 0.379 4.335 3.960 -0.007 0.000 0.235 98 G C 0.649 175.542 174.900 -0.012 0.000 1.266 98 G CA 0.397 45.498 45.100 0.001 0.000 0.847 98 G HN 1.639 nan 8.290 nan 0.000 0.583 99 S N -0.151 115.515 115.700 -0.057 0.000 2.665 99 S HA 0.165 4.630 4.470 -0.007 0.000 0.235 99 S C 0.986 175.489 174.600 -0.161 0.000 1.084 99 S CA -0.076 58.050 58.200 -0.122 0.000 1.151 99 S CB 0.732 63.825 63.200 -0.178 0.000 1.151 99 S HN 0.717 nan 8.310 nan 0.000 0.461 100 E N 0.913 121.063 120.200 -0.084 0.000 2.204 100 E HA -0.122 4.224 4.350 -0.007 0.000 0.195 100 E C 1.587 178.127 176.600 -0.101 0.000 0.990 100 E CA 0.538 56.891 56.400 -0.079 0.000 0.821 100 E CB -0.461 29.225 29.700 -0.024 0.000 0.750 100 E HN 0.557 nan 8.360 nan 0.000 0.477 101 L N 1.558 122.733 121.223 -0.081 0.000 2.023 101 L HA -0.056 4.280 4.340 -0.007 0.000 0.205 101 L C 2.634 179.306 176.870 -0.330 0.000 1.073 101 L CA 2.049 56.849 54.840 -0.068 0.000 0.745 101 L CB -0.949 41.205 42.059 0.158 0.000 0.900 101 L HN 0.130 nan 8.230 nan 0.000 0.435 102 S N -0.601 114.688 115.700 -0.684 0.000 2.383 102 S HA -0.228 4.238 4.470 -0.007 0.000 0.229 102 S C 1.777 176.076 174.600 -0.502 0.000 1.030 102 S CA 2.008 59.643 58.200 -0.941 0.000 1.002 102 S CB -0.589 61.755 63.200 -1.426 0.000 0.829 102 S HN 0.704 nan 8.310 nan 0.000 0.467 103 N N 0.096 118.571 118.700 -0.375 0.000 2.135 103 N HA -0.012 4.723 4.740 -0.007 0.000 0.186 103 N C 2.010 177.348 175.510 -0.285 0.000 1.027 103 N CA 0.825 53.705 53.050 -0.283 0.000 0.849 103 N CB -0.059 38.297 38.487 -0.219 0.000 1.002 103 N HN 0.242 nan 8.380 nan 0.000 0.425 104 R N 1.154 121.486 120.500 -0.280 0.000 2.105 104 R HA -0.065 4.271 4.340 -0.007 0.000 0.239 104 R C 2.134 178.173 176.300 -0.435 0.000 1.135 104 R CA 0.843 56.739 56.100 -0.341 0.000 0.967 104 R CB -0.973 29.226 30.300 -0.169 0.000 0.861 104 R HN 0.370 nan 8.270 nan 0.000 0.442 105 I N 0.644 120.949 120.570 -0.442 0.000 2.127 105 I HA -0.280 3.886 4.170 -0.007 0.000 0.241 105 I C 2.617 178.626 176.117 -0.180 0.000 1.075 105 I CA 1.485 62.587 61.300 -0.331 0.000 1.334 105 I CB -0.289 37.519 38.000 -0.320 0.000 1.040 105 I HN 0.083 nan 8.210 nan 0.000 0.405 106 R N 0.364 120.736 120.500 -0.213 0.000 2.096 106 R HA -0.225 4.111 4.340 -0.007 0.000 0.235 106 R C 2.253 178.465 176.300 -0.148 0.000 1.127 106 R CA 1.670 57.679 56.100 -0.151 0.000 0.968 106 R CB -0.336 29.864 30.300 -0.166 0.000 0.861 106 R HN 0.445 nan 8.270 nan 0.000 0.440 107 E N -0.067 119.996 120.200 -0.230 0.000 2.077 107 E HA -0.221 4.124 4.350 -0.007 0.000 0.193 107 E C 1.601 178.057 176.600 -0.240 0.000 0.989 107 E CA 1.188 57.433 56.400 -0.258 0.000 0.800 107 E CB 0.064 29.550 29.700 -0.356 0.000 0.746 107 E HN 0.436 nan 8.360 nan 0.000 0.452 108 H N -0.533 118.442 119.070 -0.158 0.000 2.387 108 H HA -0.033 4.519 4.556 -0.007 0.000 0.299 108 H C 2.092 177.424 175.328 0.006 0.000 1.090 108 H CA 1.308 57.271 56.048 -0.142 0.000 1.332 108 H CB -0.664 29.111 29.762 0.022 0.000 1.386 108 H HN 0.387 nan 8.280 nan 0.000 0.516 109 G N 0.563 109.424 108.800 0.103 0.000 2.442 109 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.219 109 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.219 109 G C 1.996 176.914 174.900 0.029 0.000 1.141 109 G CA 0.420 45.552 45.100 0.053 0.000 0.763 109 G HN 0.318 nan 8.290 nan 0.000 0.554 110 R N -0.017 120.482 120.500 -0.001 0.000 2.075 110 R HA -0.032 4.304 4.340 -0.007 0.000 0.232 110 R C 2.456 178.770 176.300 0.024 0.000 1.126 110 R CA 1.087 57.185 56.100 -0.003 0.000 0.963 110 R CB -0.172 30.108 30.300 -0.032 0.000 0.858 110 R HN 0.255 nan 8.270 nan 0.000 0.435 111 N N 0.792 119.508 118.700 0.026 0.000 2.120 111 N HA -0.154 4.581 4.740 -0.007 0.000 0.188 111 N C 1.785 177.416 175.510 0.202 0.000 1.024 111 N CA 1.217 54.315 53.050 0.080 0.000 0.852 111 N CB -0.149 38.312 38.487 -0.042 0.000 1.003 111 N HN 0.224 nan 8.380 nan 0.000 0.424 112 I N 0.975 121.648 120.570 0.171 0.000 2.252 112 I HA -0.208 3.957 4.170 -0.007 0.000 0.245 112 I C 2.207 178.367 176.117 0.071 0.000 1.102 112 I CA 0.849 62.215 61.300 0.109 0.000 1.385 112 I CB -0.206 37.698 38.000 -0.160 0.000 1.064 112 I HN 0.061 nan 8.210 nan 0.000 0.414 113 A N 0.460 123.314 122.820 0.057 0.000 1.978 113 A HA -0.236 4.079 4.320 -0.007 0.000 0.220 113 A C 2.196 179.809 177.584 0.050 0.000 1.170 113 A CA 1.628 53.698 52.037 0.054 0.000 0.636 113 A CB -0.431 18.595 19.000 0.043 0.000 0.810 113 A HN 0.315 nan 8.150 nan 0.000 0.448 114 K N 0.184 120.617 120.400 0.055 0.000 2.504 114 K HA -0.008 4.308 4.320 -0.007 0.000 0.195 114 K C 0.750 177.365 176.600 0.025 0.000 1.036 114 K CA 0.781 57.090 56.287 0.037 0.000 0.984 114 K CB -0.204 32.315 32.500 0.032 0.000 0.788 114 K HN 0.715 nan 8.250 nan 0.000 0.488 115 T N -2.013 112.561 114.554 0.034 0.000 2.868 115 T HA 0.049 4.394 4.350 -0.007 0.000 0.292 115 T C 1.241 175.929 174.700 -0.019 0.000 1.028 115 T CA -0.278 61.809 62.100 -0.022 0.000 1.059 115 T CB 1.643 70.461 68.868 -0.083 0.000 0.991 115 T HN 0.068 nan 8.240 nan 0.000 0.531 116 S N 0.561 116.236 115.700 -0.042 0.000 2.503 116 S HA -0.006 4.459 4.470 -0.007 0.000 0.215 116 S C 1.211 175.804 174.600 -0.011 0.000 1.003 116 S CA 0.130 58.319 58.200 -0.018 0.000 0.910 116 S CB -0.478 62.710 63.200 -0.020 0.000 0.790 116 S HN 0.877 nan 8.310 nan 0.000 0.514 117 N N 0.876 119.539 118.700 -0.061 0.000 2.184 117 N HA 0.293 5.029 4.740 -0.007 0.000 0.206 117 N C -0.266 175.179 175.510 -0.109 0.000 1.151 117 N CA -0.246 52.748 53.050 -0.094 0.000 0.878 117 N CB -0.051 38.293 38.487 -0.239 0.000 1.014 117 N HN 0.376 nan 8.380 nan 0.000 0.512 118 L N 0.244 121.448 121.223 -0.033 0.000 2.362 118 L HA 0.408 4.744 4.340 -0.007 0.000 0.275 118 L C -0.926 176.086 176.870 0.238 0.000 0.998 118 L CA -0.894 54.025 54.840 0.132 0.000 0.820 118 L CB 1.998 44.108 42.059 0.085 0.000 1.270 118 L HN -0.008 nan 8.230 nan 0.000 0.415 119 D N 2.400 123.023 120.400 0.372 0.000 2.280 119 D HA 0.127 4.763 4.640 -0.007 0.000 0.236 119 D C 0.587 177.149 176.300 0.437 0.000 1.082 119 D CA -0.449 53.739 54.000 0.313 0.000 0.834 119 D CB 2.082 43.032 40.800 0.250 0.000 1.100 119 D HN 0.332 nan 8.370 nan 0.000 0.486 120 L N 4.173 125.578 121.223 0.304 0.000 2.127 120 L HA -0.135 4.201 4.340 -0.007 0.000 0.211 120 L C 2.063 179.139 176.870 0.343 0.000 1.089 120 L CA 1.464 56.489 54.840 0.308 0.000 0.757 120 L CB -0.324 41.828 42.059 0.154 0.000 0.899 120 L HN 0.576 nan 8.230 nan 0.000 0.434 121 C N -0.109 119.336 119.300 0.242 0.000 2.443 121 C HA -0.074 4.382 4.460 -0.007 0.000 0.290 121 C C 1.557 176.646 174.990 0.166 0.000 1.476 121 C CA 0.430 59.557 59.018 0.182 0.000 1.772 121 C CB -1.328 26.488 27.740 0.127 0.000 1.714 121 C HN 0.509 nan 8.230 nan 0.000 0.562 122 D N -0.757 119.767 120.400 0.206 0.000 2.388 122 D HA 0.215 4.850 4.640 -0.007 0.000 0.221 122 D C -0.080 176.145 176.300 -0.125 0.000 1.133 122 D CA 0.312 54.282 54.000 -0.050 0.000 0.831 122 D CB 0.143 40.782 40.800 -0.269 0.000 0.962 122 D HN 0.378 nan 8.370 nan 0.000 0.502 123 F N 0.157 120.196 119.950 0.148 0.000 2.522 123 F HA 0.421 4.944 4.527 -0.007 0.000 0.324 123 F C 0.629 176.514 175.800 0.143 0.000 1.077 123 F CA -0.544 57.560 58.000 0.173 0.000 0.944 123 F CB 1.956 41.069 39.000 0.187 0.000 1.175 123 F HN -0.398 nan 8.300 nan 0.000 0.468 124 S N 0.233 116.123 115.700 0.317 0.000 2.618 124 S HA 0.752 5.218 4.470 -0.007 0.000 0.277 124 S C -1.341 173.423 174.600 0.273 0.000 1.138 124 S CA -0.852 57.458 58.200 0.184 0.000 0.844 124 S CB 1.797 64.926 63.200 -0.118 0.000 1.127 124 S HN 0.838 nan 8.310 nan 0.000 0.474 125 C N 0.419 119.862 119.300 0.239 0.000 3.080 125 C HA 0.864 5.320 4.460 -0.007 0.000 0.307 125 C C -0.813 174.332 174.990 0.257 0.000 1.311 125 C CA -0.995 58.224 59.018 0.334 0.000 1.533 125 C CB 1.086 29.059 27.740 0.388 0.000 1.970 125 C HN 0.938 nan 8.230 nan 0.000 0.467 126 R N 0.377 121.052 120.500 0.292 0.000 2.740 126 R HA 0.834 5.170 4.340 -0.007 0.000 0.282 126 R C -1.425 174.989 176.300 0.190 0.000 0.969 126 R CA -0.283 55.812 56.100 -0.007 0.000 0.918 126 R CB 2.000 32.133 30.300 -0.278 0.000 1.175 126 R HN 0.844 nan 8.270 nan 0.000 0.464 127 F N -1.160 118.751 119.950 -0.065 0.000 2.591 127 F HA 0.644 5.167 4.527 -0.008 0.000 0.309 127 F C -1.379 174.434 175.800 0.021 0.000 1.098 127 F CA -1.171 56.918 58.000 0.148 0.000 0.937 127 F CB 1.144 40.298 39.000 0.258 0.000 1.250 127 F HN 0.067 nan 8.300 nan 0.000 0.447 128 V N 4.191 124.330 119.914 0.375 0.000 2.555 128 V HA 0.459 4.575 4.120 -0.007 0.000 0.302 128 V C -0.103 176.165 176.094 0.291 0.000 1.038 128 V CA -0.822 61.614 62.300 0.227 0.000 0.887 128 V CB 1.997 33.963 31.823 0.239 0.000 0.991 128 V HN 0.746 nan 8.190 nan 0.000 0.434 129 I N 4.690 125.364 120.570 0.173 0.000 2.342 129 I HA 0.361 4.527 4.170 -0.007 0.000 0.291 129 I C -0.809 175.292 176.117 -0.027 0.000 1.010 129 I CA 0.013 61.436 61.300 0.205 0.000 1.308 129 I CB 0.802 38.941 38.000 0.232 0.000 1.400 129 I HN 0.421 nan 8.210 nan 0.000 0.488 130 F N 5.484 125.542 119.950 0.182 0.000 2.385 130 F HA 0.273 4.795 4.527 -0.007 0.000 0.360 130 F C 1.498 177.358 175.800 0.100 0.000 1.122 130 F CA -0.290 57.780 58.000 0.117 0.000 1.090 130 F CB 0.967 40.037 39.000 0.117 0.000 1.150 130 F HN 0.535 nan 8.300 nan 0.000 0.472 131 E N 2.042 122.350 120.200 0.180 0.000 2.046 131 E HA -0.077 4.269 4.350 -0.007 0.000 0.190 131 E C 1.196 177.872 176.600 0.127 0.000 0.982 131 E CA 1.406 57.884 56.400 0.130 0.000 0.800 131 E CB 0.262 30.004 29.700 0.071 0.000 0.756 131 E HN 0.786 nan 8.360 nan 0.000 0.449 132 A N -0.137 122.758 122.820 0.124 0.000 1.663 132 A HA 0.040 4.355 4.320 -0.007 0.000 0.152 132 A C 2.001 179.641 177.584 0.092 0.000 1.634 132 A CA 0.512 52.605 52.037 0.094 0.000 1.780 132 A CB -0.478 18.563 19.000 0.068 0.000 1.649 132 A HN 0.171 nan 8.150 nan 0.000 1.147 133 T N -0.591 114.011 114.554 0.079 0.000 2.777 133 T HA 0.035 4.381 4.350 -0.007 0.000 0.266 133 T C 1.817 176.572 174.700 0.091 0.000 1.040 133 T CA 1.766 63.909 62.100 0.072 0.000 1.141 133 T CB -0.943 67.960 68.868 0.058 0.000 0.868 133 T HN 0.873 nan 8.240 nan 0.000 0.444 134 G N 1.712 110.588 108.800 0.126 0.000 2.586 134 G HA2 -0.124 3.831 3.960 -0.007 0.000 0.215 134 G HA3 -0.124 3.831 3.960 -0.007 0.000 0.215 134 G C 1.768 176.776 174.900 0.181 0.000 1.128 134 G CA 0.958 46.166 45.100 0.181 0.000 0.774 134 G HN 0.678 nan 8.290 nan 0.000 0.543 135 S N 0.657 116.459 115.700 0.169 0.000 2.442 135 S HA -0.124 4.341 4.470 -0.007 0.000 0.236 135 S C 1.625 176.244 174.600 0.032 0.000 1.007 135 S CA 1.385 59.662 58.200 0.129 0.000 0.965 135 S CB -0.134 63.157 63.200 0.152 0.000 0.773 135 S HN 0.238 nan 8.310 nan 0.000 0.504 136 D N 1.081 121.504 120.400 0.038 0.000 2.263 136 D HA 0.058 4.694 4.640 -0.007 0.000 0.208 136 D C 1.584 177.865 176.300 -0.032 0.000 0.971 136 D CA 0.745 54.763 54.000 0.030 0.000 0.867 136 D CB -0.303 40.518 40.800 0.036 0.000 0.929 136 D HN 0.436 nan 8.370 nan 0.000 0.492 137 M N -0.331 119.189 119.600 -0.134 0.000 2.562 137 M HA 0.026 4.501 4.480 -0.007 0.000 0.257 137 M C 1.558 177.596 176.300 -0.438 0.000 1.099 137 M CA 0.215 55.371 55.300 -0.239 0.000 1.099 137 M CB 0.266 32.719 32.600 -0.245 0.000 1.427 137 M HN 0.013 nan 8.290 nan 0.000 0.489 138 I N -0.533 119.749 120.570 -0.480 0.000 2.091 138 I HA -0.373 3.792 4.170 -0.007 0.000 0.239 138 I C 2.223 178.201 176.117 -0.231 0.000 1.061 138 I CA 1.679 62.707 61.300 -0.454 0.000 1.317 138 I CB -0.485 37.387 38.000 -0.213 0.000 1.031 138 I HN 0.249 nan 8.210 nan 0.000 0.401 139 S N 0.004 115.631 115.700 -0.123 0.000 2.368 139 S HA -0.160 4.306 4.470 -0.007 0.000 0.224 139 S C 1.980 176.554 174.600 -0.043 0.000 1.029 139 S CA 1.855 60.009 58.200 -0.076 0.000 0.988 139 S CB -0.602 62.597 63.200 -0.001 0.000 0.838 139 S HN 0.483 nan 8.310 nan 0.000 0.462 140 T N 2.337 116.884 114.554 -0.012 0.000 2.720 140 T HA -0.069 4.276 4.350 -0.007 0.000 0.268 140 T C 1.930 176.638 174.700 0.014 0.000 1.037 140 T CA 1.273 63.402 62.100 0.048 0.000 1.144 140 T CB -0.510 68.433 68.868 0.127 0.000 0.864 140 T HN 0.207 nan 8.240 nan 0.000 0.444 141 V N 1.438 121.320 119.914 -0.053 0.000 2.358 141 V HA -0.160 3.956 4.120 -0.007 0.000 0.246 141 V C 2.743 178.786 176.094 -0.085 0.000 1.047 141 V CA 1.561 63.834 62.300 -0.045 0.000 1.035 141 V CB -0.636 31.173 31.823 -0.023 0.000 0.658 141 V HN 0.471 nan 8.190 nan 0.000 0.452 142 Q N 0.055 119.786 119.800 -0.115 0.000 2.084 142 Q HA -0.228 4.108 4.340 -0.007 0.000 0.202 142 Q C 2.280 178.208 176.000 -0.121 0.000 0.978 142 Q CA 2.091 57.799 55.803 -0.159 0.000 0.844 142 Q CB -0.223 28.410 28.738 -0.176 0.000 0.898 142 Q HN 0.619 nan 8.270 nan 0.000 0.426 143 A N 0.794 123.573 122.820 -0.070 0.000 1.902 143 A HA -0.128 4.188 4.320 -0.007 0.000 0.217 143 A C 2.288 179.856 177.584 -0.026 0.000 1.181 143 A CA 1.820 53.837 52.037 -0.033 0.000 0.623 143 A CB -0.833 18.172 19.000 0.009 0.000 0.818 143 A HN 0.540 nan 8.150 nan 0.000 0.443 144 A N -0.299 122.506 122.820 -0.026 0.000 1.877 144 A HA -0.040 4.276 4.320 -0.007 0.000 0.216 144 A C 2.159 179.714 177.584 -0.048 0.000 1.186 144 A CA 1.533 53.551 52.037 -0.032 0.000 0.620 144 A CB -0.609 18.372 19.000 -0.032 0.000 0.822 144 A HN 0.468 nan 8.150 nan 0.000 0.443 145 L N -0.658 120.529 121.223 -0.060 0.000 2.141 145 L HA -0.125 4.211 4.340 -0.007 0.000 0.209 145 L C 2.392 179.287 176.870 0.042 0.000 1.094 145 L CA 0.948 55.784 54.840 -0.006 0.000 0.763 145 L CB -0.412 41.573 42.059 -0.123 0.000 0.908 145 L HN 0.365 nan 8.230 nan 0.000 0.437 146 I N -0.226 120.328 120.570 -0.026 0.000 2.315 146 I HA -0.295 3.870 4.170 -0.007 0.000 0.248 146 I C 2.641 178.764 176.117 0.011 0.000 1.117 146 I CA 1.226 62.522 61.300 -0.007 0.000 1.404 146 I CB -0.185 37.788 38.000 -0.044 0.000 1.071 146 I HN 0.217 nan 8.210 nan 0.000 0.419 147 K N 1.403 121.794 120.400 -0.016 0.000 2.057 147 K HA -0.148 4.167 4.320 -0.007 0.000 0.206 147 K C 2.058 178.620 176.600 -0.064 0.000 1.050 147 K CA 1.397 57.669 56.287 -0.025 0.000 0.935 147 K CB -0.021 32.463 32.500 -0.026 0.000 0.715 147 K HN 0.194 nan 8.250 nan 0.000 0.439 148 I N -0.281 120.207 120.570 -0.136 0.000 2.113 148 I HA -0.275 3.891 4.170 -0.007 0.000 0.238 148 I C 1.616 177.535 176.117 -0.330 0.000 1.070 148 I CA 1.400 62.514 61.300 -0.309 0.000 1.332 148 I CB -0.226 37.449 38.000 -0.542 0.000 1.044 148 I HN 0.176 nan 8.210 nan 0.000 0.402 149 Y N 0.467 120.780 120.300 0.022 0.000 2.500 149 Y HA 0.133 4.679 4.550 -0.007 0.000 0.270 149 Y C 0.627 176.580 175.900 0.089 0.000 1.134 149 Y CA -0.397 57.737 58.100 0.057 0.000 1.293 149 Y CB -0.375 38.119 38.460 0.056 0.000 1.063 149 Y HN -0.009 nan 8.280 nan 0.000 0.534 150 K N 0.156 120.667 120.400 0.185 0.000 3.540 150 K HA -0.204 4.111 4.320 -0.007 0.000 0.274 150 K C -2.843 173.901 176.600 0.240 0.000 0.890 150 K CA -0.147 56.256 56.287 0.193 0.000 0.701 150 K CB -1.198 31.418 32.500 0.193 0.000 1.523 150 K HN 0.228 nan 8.250 nan 0.000 0.450 151 P HA -0.067 nan 4.420 nan 0.000 0.269 151 P C 0.752 178.012 177.300 -0.066 0.000 1.209 151 P CA -0.418 62.709 63.100 0.044 0.000 0.776 151 P CB 0.676 32.350 31.700 -0.044 0.000 0.876 152 L N 2.587 123.641 121.223 -0.281 0.000 2.046 152 L HA -0.065 4.270 4.340 -0.007 0.000 0.208 152 L C 1.027 177.954 176.870 0.094 0.000 1.077 152 L CA 1.855 56.445 54.840 -0.416 0.000 0.747 152 L CB -0.810 40.925 42.059 -0.540 0.000 0.896 152 L HN 0.410 nan 8.230 nan 0.000 0.432 153 W N -0.272 121.019 121.300 -0.016 0.000 3.405 153 W HA 0.179 4.834 4.660 -0.008 0.000 0.300 153 W C 1.432 178.092 176.519 0.235 0.000 1.286 153 W CA 0.062 57.482 57.345 0.126 0.000 1.762 153 W CB -1.202 28.298 29.460 0.066 0.000 1.087 153 W HN 0.369 nan 8.180 nan 0.000 0.703 154 N N -1.695 117.189 118.700 0.305 0.000 2.382 154 N HA -0.059 4.677 4.740 -0.007 0.000 0.200 154 N C 1.688 177.271 175.510 0.123 0.000 1.122 154 N CA 1.224 54.384 53.050 0.183 0.000 0.870 154 N CB 0.287 38.794 38.487 0.033 0.000 1.176 154 N HN -0.065 nan 8.380 nan 0.000 0.474 155 T N -3.426 111.190 114.554 0.104 0.000 2.959 155 T HA 0.287 4.633 4.350 -0.007 0.000 0.254 155 T C 1.230 175.981 174.700 0.085 0.000 1.003 155 T CA 0.011 62.163 62.100 0.087 0.000 0.950 155 T CB 0.232 69.158 68.868 0.097 0.000 1.090 155 T HN -0.115 nan 8.240 nan 0.000 0.503 156 V N 0.427 120.386 119.914 0.074 0.000 3.058 156 V HA 0.404 4.520 4.120 -0.007 0.000 0.233 156 V C 0.333 176.496 176.094 0.115 0.000 1.255 156 V CA 0.003 62.347 62.300 0.073 0.000 1.267 156 V CB 1.151 32.971 31.823 -0.005 0.000 1.049 156 V HN 0.302 nan 8.190 nan 0.000 0.486 157 V N 2.675 122.692 119.914 0.171 0.000 2.293 157 V HA 0.425 4.540 4.120 -0.007 0.000 0.275 157 V C -0.849 175.368 176.094 0.206 0.000 1.021 157 V CA -0.773 61.653 62.300 0.211 0.000 0.815 157 V CB 0.978 32.987 31.823 0.310 0.000 1.025 157 V HN 0.351 nan 8.190 nan 0.000 0.448 158 D N 3.143 123.639 120.400 0.162 0.000 2.344 158 D HA 0.553 5.189 4.640 -0.007 0.000 0.244 158 D C 1.201 177.585 176.300 0.139 0.000 1.134 158 D CA 1.130 55.213 54.000 0.138 0.000 0.930 158 D CB 1.627 42.493 40.800 0.110 0.000 1.175 158 D HN 0.772 nan 8.370 nan 0.000 0.437 159 G N 0.105 108.949 108.800 0.075 0.000 2.231 159 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.206 159 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.206 159 G C 0.879 175.687 174.900 -0.154 0.000 0.996 159 G CA 0.060 45.191 45.100 0.051 0.000 0.645 159 G HN 0.411 nan 8.290 nan 0.000 0.498 160 F N 2.484 122.069 119.950 -0.609 0.000 2.120 160 F HA 0.114 4.637 4.527 -0.006 0.000 0.300 160 F C 2.212 177.610 175.800 -0.670 0.000 1.095 160 F CA 2.632 59.899 58.000 -1.221 0.000 1.249 160 F CB -0.453 37.676 39.000 -1.451 0.000 0.995 160 F HN 0.217 nan 8.300 nan 0.000 0.480 161 G N 0.195 108.744 108.800 -0.419 0.000 3.314 161 G HA2 0.017 3.972 3.960 -0.007 0.000 0.238 161 G HA3 0.017 3.972 3.960 -0.007 0.000 0.238 161 G C 0.067 174.794 174.900 -0.288 0.000 1.184 161 G CA -0.468 44.457 45.100 -0.291 0.000 0.806 161 G HN 0.342 nan 8.290 nan 0.000 0.536 162 N N 0.285 118.845 118.700 -0.233 0.000 2.530 162 N HA 0.185 4.921 4.740 -0.007 0.000 0.273 162 N C -0.311 175.069 175.510 -0.216 0.000 1.173 162 N CA -0.207 52.709 53.050 -0.225 0.000 0.967 162 N CB 0.737 39.182 38.487 -0.069 0.000 1.109 162 N HN 0.369 nan 8.380 nan 0.000 0.453 163 H N -0.507 118.402 119.070 -0.269 0.000 2.534 163 H HA 0.076 4.628 4.556 -0.007 0.000 0.364 163 H C 0.574 175.397 175.328 -0.841 0.000 1.328 163 H CA -0.617 55.201 56.048 -0.383 0.000 1.415 163 H CB 0.710 30.299 29.762 -0.288 0.000 1.573 163 H HN 0.360 nan 8.280 nan 0.000 0.601 164 T N 1.099 115.125 114.554 -0.879 0.000 2.902 164 T HA -0.013 4.333 4.350 -0.007 0.000 0.301 164 T C -1.466 172.817 174.700 -0.696 0.000 1.012 164 T CA -1.261 60.010 62.100 -1.382 0.000 1.151 164 T CB 0.233 68.635 68.868 -0.776 0.000 0.946 164 T HN 0.429 nan 8.240 nan 0.000 0.542 165 P HA 0.167 nan 4.420 nan 0.000 0.220 165 P C 0.814 178.025 177.300 -0.147 0.000 1.148 165 P CA 1.185 64.123 63.100 -0.271 0.000 0.803 165 P CB -0.480 31.134 31.700 -0.143 0.000 0.782 166 G N -0.891 107.836 108.800 -0.121 0.000 2.758 166 G HA2 0.080 4.036 3.960 -0.007 0.000 0.686 166 G HA3 0.080 4.036 3.960 -0.007 0.000 0.686 166 G C -0.000 174.929 174.900 0.048 0.000 1.389 166 G CA -0.726 44.352 45.100 -0.037 0.000 0.845 166 G HN 0.372 nan 8.290 nan 0.000 0.572 167 A N -0.168 122.692 122.820 0.067 0.000 2.429 167 A HA 0.771 5.086 4.320 -0.007 0.000 0.242 167 A C 2.215 179.873 177.584 0.123 0.000 1.088 167 A CA 2.367 54.480 52.037 0.125 0.000 0.784 167 A CB 0.034 19.075 19.000 0.068 0.000 1.038 167 A HN 3.044 nan 8.150 nan 0.000 0.501 168 G N -0.028 108.889 108.800 0.195 0.000 2.454 168 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.225 168 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.225 168 G C 0.803 175.750 174.900 0.078 0.000 1.138 168 G CA 0.621 45.791 45.100 0.117 0.000 0.667 168 G HN 0.885 nan 8.290 nan 0.000 0.512 169 R N 0.475 121.020 120.500 0.074 0.000 2.629 169 R HA 0.353 4.689 4.340 -0.007 0.000 0.386 169 R C 1.912 178.212 176.300 0.001 0.000 1.071 169 R CA 0.354 56.442 56.100 -0.020 0.000 1.104 169 R CB -0.218 30.061 30.300 -0.035 0.000 1.370 169 R HN 0.554 nan 8.270 nan 0.000 0.574 170 F N 0.196 120.164 119.950 0.030 0.000 2.147 170 F HA -0.178 4.345 4.527 -0.008 0.000 0.301 170 F C 1.873 177.708 175.800 0.058 0.000 1.084 170 F CA 1.424 59.455 58.000 0.052 0.000 1.268 170 F CB -0.339 38.688 39.000 0.044 0.000 1.009 170 F HN -0.069 nan 8.300 nan 0.000 0.486 171 A N 0.706 123.091 122.820 -0.724 0.000 2.235 171 A HA 0.037 4.353 4.320 -0.007 0.000 0.208 171 A C 1.211 178.688 177.584 -0.178 0.000 1.172 171 A CA 0.398 52.135 52.037 -0.500 0.000 0.786 171 A CB -1.011 17.563 19.000 -0.710 0.000 0.804 171 A HN 0.747 nan 8.150 nan 0.000 0.479 172 Q N -0.981 118.763 119.800 -0.093 0.000 2.237 172 Q HA 0.714 5.050 4.340 -0.007 0.000 0.219 172 Q C -0.097 175.939 176.000 0.059 0.000 0.999 172 Q CA -0.367 55.424 55.803 -0.020 0.000 0.959 172 Q CB 0.953 29.683 28.738 -0.013 0.000 1.173 172 Q HN 0.199 nan 8.270 nan 0.000 0.527 173 A N 1.048 123.919 122.820 0.086 0.000 2.293 173 A HA 0.410 4.725 4.320 -0.007 0.000 0.302 173 A C -0.345 177.357 177.584 0.197 0.000 1.119 173 A CA -0.869 51.257 52.037 0.148 0.000 0.823 173 A CB 0.518 19.603 19.000 0.142 0.000 1.097 173 A HN 0.788 nan 8.150 nan 0.000 0.491 174 K N 0.649 121.186 120.400 0.228 0.000 2.149 174 K HA 0.405 4.720 4.320 -0.007 0.000 0.245 174 K C 0.256 176.967 176.600 0.185 0.000 1.024 174 K CA 0.120 56.541 56.287 0.225 0.000 0.899 174 K CB 0.335 32.895 32.500 0.099 0.000 1.038 174 K HN 0.671 nan 8.250 nan 0.000 0.496 175 S N -0.108 115.708 115.700 0.194 0.000 2.632 175 S HA 0.065 4.531 4.470 -0.007 0.000 0.271 175 S C 0.363 175.041 174.600 0.131 0.000 1.260 175 S CA -0.479 57.831 58.200 0.182 0.000 1.010 175 S CB 1.195 64.534 63.200 0.232 0.000 0.965 175 S HN 0.618 nan 8.310 nan 0.000 0.534 176 D N 0.754 121.231 120.400 0.129 0.000 2.170 176 D HA -0.170 4.466 4.640 -0.007 0.000 0.193 176 D C 1.192 177.542 176.300 0.084 0.000 1.004 176 D CA 1.681 55.739 54.000 0.097 0.000 0.860 176 D CB -0.391 40.478 40.800 0.115 0.000 0.931 176 D HN 0.849 nan 8.370 nan 0.000 0.448 177 W N 1.739 123.002 121.300 -0.061 0.000 2.388 177 W HA -0.114 4.543 4.660 -0.005 0.000 0.294 177 W C 1.626 178.083 176.519 -0.103 0.000 1.212 177 W CA 1.136 58.416 57.345 -0.108 0.000 1.271 177 W CB 0.130 29.476 29.460 -0.190 0.000 1.126 177 W HN -0.120 nan 8.180 nan 0.000 0.535 178 D N -0.101 120.420 120.400 0.201 0.000 2.183 178 D HA -0.189 4.446 4.640 -0.007 0.000 0.203 178 D C 2.313 178.478 176.300 -0.224 0.000 0.969 178 D CA 1.734 55.724 54.000 -0.018 0.000 0.842 178 D CB -0.642 40.135 40.800 -0.038 0.000 0.957 178 D HN 0.310 nan 8.370 nan 0.000 0.484 179 V N 1.566 121.344 119.914 -0.227 0.000 2.548 179 V HA -0.169 3.946 4.120 -0.007 0.000 0.249 179 V C 2.104 178.021 176.094 -0.296 0.000 1.055 179 V CA 1.224 63.341 62.300 -0.305 0.000 1.065 179 V CB -0.413 31.196 31.823 -0.356 0.000 0.681 179 V HN 0.160 nan 8.190 nan 0.000 0.462 180 I N -2.253 118.085 120.570 -0.387 0.000 3.427 180 I HA 0.272 4.438 4.170 -0.007 0.000 0.288 180 I C 1.192 176.787 176.117 -0.870 0.000 1.249 180 I CA 0.827 61.791 61.300 -0.560 0.000 1.421 180 I CB -0.383 37.293 38.000 -0.540 0.000 1.086 180 I HN 0.232 nan 8.210 nan 0.000 0.448 181 H N 2.544 121.220 119.070 -0.656 0.000 2.386 181 H HA 0.465 5.016 4.556 -0.007 0.000 0.232 181 H C -2.527 172.437 175.328 -0.607 0.000 1.416 181 H CA -2.120 53.429 56.048 -0.832 0.000 1.285 181 H CB -0.016 28.787 29.762 -1.598 0.000 1.625 181 H HN 0.214 nan 8.280 nan 0.000 0.521 182 P HA 0.269 nan 4.420 nan 0.000 0.274 182 P C 0.548 177.772 177.300 -0.128 0.000 1.256 182 P CA -0.282 62.703 63.100 -0.191 0.000 0.795 182 P CB 1.312 32.918 31.700 -0.157 0.000 1.038 183 G N 0.425 109.169 108.800 -0.094 0.000 2.753 183 G HA2 0.424 4.380 3.960 -0.007 0.000 0.282 183 G HA3 0.424 4.380 3.960 -0.007 0.000 0.282 183 G C -0.771 174.051 174.900 -0.130 0.000 1.512 183 G CA -0.690 44.331 45.100 -0.132 0.000 1.076 183 G HN 0.240 nan 8.290 nan 0.000 0.545 184 R N 1.722 122.106 120.500 -0.193 0.000 2.640 184 R HA 0.144 4.479 4.340 -0.007 0.000 0.270 184 R C 0.930 176.998 176.300 -0.386 0.000 1.024 184 R CA -0.040 55.868 56.100 -0.320 0.000 1.085 184 R CB 0.985 30.913 30.300 -0.619 0.000 0.963 184 R HN 0.573 nan 8.270 nan 0.000 0.426 185 E N 2.712 122.792 120.200 -0.200 0.000 2.058 185 E HA -0.221 4.125 4.350 -0.007 0.000 0.194 185 E C 1.579 178.156 176.600 -0.039 0.000 0.997 185 E CA 1.927 58.282 56.400 -0.075 0.000 0.801 185 E CB -0.153 29.565 29.700 0.029 0.000 0.746 185 E HN 0.750 nan 8.360 nan 0.000 0.450 186 W N 0.239 121.561 121.300 0.036 0.000 2.392 186 W HA 0.028 4.684 4.660 -0.006 0.000 0.279 186 W C 1.792 178.344 176.519 0.055 0.000 1.225 186 W CA 0.792 58.162 57.345 0.042 0.000 1.233 186 W CB -0.728 28.754 29.460 0.036 0.000 1.122 186 W HN 0.064 nan 8.180 nan 0.000 0.561 187 A N 1.202 123.840 122.820 -0.305 0.000 1.968 187 A HA -0.170 4.145 4.320 -0.007 0.000 0.217 187 A C 2.032 179.593 177.584 -0.039 0.000 1.169 187 A CA 1.524 53.432 52.037 -0.214 0.000 0.638 187 A CB -0.886 17.773 19.000 -0.569 0.000 0.812 187 A HN 0.378 nan 8.150 nan 0.000 0.446 188 E N -0.053 120.110 120.200 -0.063 0.000 2.160 188 E HA -0.175 4.171 4.350 -0.007 0.000 0.195 188 E C 1.581 178.221 176.600 0.067 0.000 0.991 188 E CA 1.087 57.486 56.400 -0.002 0.000 0.810 188 E CB -0.030 29.660 29.700 -0.017 0.000 0.742 188 E HN 0.521 nan 8.360 nan 0.000 0.466 189 K N -0.329 120.140 120.400 0.115 0.000 2.418 189 K HA 0.051 4.367 4.320 -0.007 0.000 0.195 189 K C 0.171 176.890 176.600 0.198 0.000 1.035 189 K CA -0.148 56.229 56.287 0.150 0.000 1.003 189 K CB 0.285 32.881 32.500 0.161 0.000 0.793 189 K HN 0.125 nan 8.250 nan 0.000 0.494 190 C N 2.055 121.485 119.300 0.216 0.000 2.566 190 C HA 0.042 4.498 4.460 -0.007 0.000 0.393 190 C C 2.038 177.142 174.990 0.190 0.000 1.309 190 C CA -0.273 58.881 59.018 0.226 0.000 1.801 190 C CB 0.256 28.148 27.740 0.253 0.000 2.493 190 C HN 0.495 nan 8.230 nan 0.000 0.575 191 T N 0.685 115.351 114.554 0.187 0.000 3.065 191 T HA 0.139 4.484 4.350 -0.007 0.000 0.252 191 T C 1.000 175.758 174.700 0.096 0.000 1.099 191 T CA 0.495 62.684 62.100 0.149 0.000 1.063 191 T CB -0.054 68.921 68.868 0.178 0.000 0.948 191 T HN 0.796 nan 8.240 nan 0.000 0.506 192 G N 1.323 110.170 108.800 0.077 0.000 2.690 192 G HA2 0.406 4.361 3.960 -0.007 0.000 0.239 192 G HA3 0.406 4.361 3.960 -0.007 0.000 0.239 192 G C -0.337 174.587 174.900 0.040 0.000 1.233 192 G CA -0.523 44.602 45.100 0.042 0.000 0.847 192 G HN 0.360 nan 8.290 nan 0.000 0.588 193 V N 2.842 122.752 119.914 -0.007 0.000 2.439 193 V HA 0.206 4.321 4.120 -0.007 0.000 0.271 193 V C 0.594 176.659 176.094 -0.048 0.000 1.040 193 V CA -0.319 61.930 62.300 -0.085 0.000 1.002 193 V CB -0.414 31.367 31.823 -0.070 0.000 1.000 193 V HN 0.929 nan 8.190 nan 0.000 0.477 194 H N 2.133 121.238 119.070 0.058 0.000 2.580 194 H HA 0.656 5.207 4.556 -0.008 0.000 0.324 194 H C 0.340 175.714 175.328 0.077 0.000 1.436 194 H CA -1.009 55.078 56.048 0.065 0.000 1.464 194 H CB 0.196 29.998 29.762 0.067 0.000 1.752 194 H HN 0.447 nan 8.280 nan 0.000 0.726 195 S N 0.242 116.146 115.700 0.340 0.000 2.572 195 S HA 0.051 4.516 4.470 -0.007 0.000 0.279 195 S C -0.173 174.657 174.600 0.384 0.000 1.341 195 S CA -0.735 57.633 58.200 0.280 0.000 1.043 195 S CB 0.142 63.474 63.200 0.220 0.000 0.887 195 S HN 0.559 nan 8.310 nan 0.000 0.516 196 E N 2.334 122.759 120.200 0.376 0.000 2.338 196 E HA 0.076 4.421 4.350 -0.007 0.000 0.272 196 E C -1.679 175.083 176.600 0.270 0.000 1.029 196 E CA -1.821 54.778 56.400 0.331 0.000 0.872 196 E CB 0.232 30.142 29.700 0.351 0.000 1.015 196 E HN 0.298 nan 8.360 nan 0.000 0.417 197 P HA -0.225 nan 4.420 nan 0.000 0.216 197 P C 1.168 178.495 177.300 0.046 0.000 1.150 197 P CA 1.180 64.330 63.100 0.083 0.000 0.843 197 P CB -0.056 31.672 31.700 0.046 0.000 0.787 198 Y N -0.298 119.952 120.300 -0.083 0.000 2.114 198 Y HA -0.264 4.281 4.550 -0.009 0.000 0.282 198 Y C 1.976 177.764 175.900 -0.186 0.000 1.165 198 Y CA 1.576 59.553 58.100 -0.205 0.000 1.148 198 Y CB -1.306 36.919 38.460 -0.392 0.000 0.972 198 Y HN -0.128 nan 8.280 nan 0.000 0.504 199 F N -0.061 119.753 119.950 -0.226 0.000 2.134 199 F HA -0.205 4.319 4.527 -0.005 0.000 0.299 199 F C 2.294 177.979 175.800 -0.193 0.000 1.097 199 F CA 1.520 59.356 58.000 -0.274 0.000 1.264 199 F CB -0.409 38.583 39.000 -0.013 0.000 1.001 199 F HN 0.044 nan 8.300 nan 0.000 0.479 200 I N -0.055 120.566 120.570 0.085 0.000 2.163 200 I HA -0.238 3.927 4.170 -0.007 0.000 0.240 200 I C 2.233 178.358 176.117 0.013 0.000 1.081 200 I CA 1.391 62.729 61.300 0.063 0.000 1.353 200 I CB -0.683 37.354 38.000 0.062 0.000 1.054 200 I HN 0.117 nan 8.210 nan 0.000 0.407 201 E N 0.779 120.952 120.200 -0.046 0.000 2.086 201 E HA -0.275 4.071 4.350 -0.007 0.000 0.200 201 E C 2.193 178.749 176.600 -0.073 0.000 1.012 201 E CA 1.452 57.820 56.400 -0.053 0.000 0.812 201 E CB -0.088 29.567 29.700 -0.076 0.000 0.743 201 E HN 0.369 nan 8.360 nan 0.000 0.453 202 E N 0.417 120.482 120.200 -0.224 0.000 2.058 202 E HA -0.194 4.152 4.350 -0.007 0.000 0.194 202 E C 2.095 178.684 176.600 -0.018 0.000 0.997 202 E CA 1.053 57.349 56.400 -0.174 0.000 0.801 202 E CB -0.081 29.414 29.700 -0.343 0.000 0.746 202 E HN 0.249 nan 8.360 nan 0.000 0.450 203 R N -0.005 120.503 120.500 0.013 0.000 2.115 203 R HA -0.033 4.303 4.340 -0.007 0.000 0.230 203 R C 2.517 178.881 176.300 0.107 0.000 1.111 203 R CA 0.796 56.938 56.100 0.070 0.000 0.976 203 R CB -0.250 30.098 30.300 0.080 0.000 0.870 203 R HN 0.219 nan 8.270 nan 0.000 0.445 204 I N 0.695 121.338 120.570 0.121 0.000 2.439 204 I HA -0.224 3.942 4.170 -0.007 0.000 0.251 204 I C 2.638 178.912 176.117 0.261 0.000 1.139 204 I CA 1.069 62.482 61.300 0.189 0.000 1.438 204 I CB -0.124 38.035 38.000 0.265 0.000 1.085 204 I HN 0.086 nan 8.210 nan 0.000 0.427 205 K N 0.688 121.209 120.400 0.201 0.000 2.031 205 K HA -0.174 4.142 4.320 -0.007 0.000 0.205 205 K C 2.122 178.834 176.600 0.186 0.000 1.049 205 K CA 1.370 57.791 56.287 0.222 0.000 0.939 205 K CB -0.023 32.549 32.500 0.121 0.000 0.717 205 K HN 0.303 nan 8.250 nan 0.000 0.438 206 Q N -0.568 119.306 119.800 0.123 0.000 2.112 206 Q HA -0.244 4.092 4.340 -0.007 0.000 0.206 206 Q C 1.884 177.928 176.000 0.073 0.000 0.987 206 Q CA 2.165 58.022 55.803 0.090 0.000 0.858 206 Q CB -0.351 28.432 28.738 0.075 0.000 0.905 206 Q HN 0.362 nan 8.270 nan 0.000 0.420 207 Y N -0.473 119.790 120.300 -0.062 0.000 2.181 207 Y HA -0.267 4.278 4.550 -0.008 0.000 0.284 207 Y C 1.197 176.944 175.900 -0.255 0.000 1.179 207 Y CA 1.555 59.533 58.100 -0.203 0.000 1.179 207 Y CB -0.022 38.224 38.460 -0.355 0.000 0.973 207 Y HN 0.084 nan 8.280 nan 0.000 0.519 208 F N -0.839 119.142 119.950 0.051 0.000 2.765 208 F HA 0.059 4.583 4.527 -0.005 0.000 0.302 208 F C 2.468 178.231 175.800 -0.061 0.000 1.111 208 F CA 0.582 58.558 58.000 -0.040 0.000 1.359 208 F CB -0.507 38.510 39.000 0.028 0.000 1.097 208 F HN 0.115 nan 8.300 nan 0.000 0.577 209 S N -0.190 115.566 115.700 0.094 0.000 2.387 209 S HA -0.136 4.330 4.470 -0.007 0.000 0.226 209 S C 1.194 175.796 174.600 0.004 0.000 1.026 209 S CA 0.088 58.320 58.200 0.053 0.000 0.972 209 S CB -0.447 62.779 63.200 0.043 0.000 0.814 209 S HN 0.322 nan 8.310 nan 0.000 0.477 210 K N 2.261 122.628 120.400 -0.055 0.000 2.451 210 K HA 0.433 4.749 4.320 -0.007 0.000 0.280 210 K C -0.128 176.434 176.600 -0.064 0.000 1.020 210 K CA 0.934 57.174 56.287 -0.078 0.000 1.008 210 K CB -0.153 32.265 32.500 -0.137 0.000 0.917 210 K HN 0.581 nan 8.250 nan 0.000 0.478 211 S N 0.000 115.677 115.700 -0.038 0.000 2.498 211 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 211 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 211 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 211 S HN 0.000 nan 8.310 nan 0.000 0.517