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 2gcy_1_A DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT IScRASESVD SYGHSFMQWY QQKPGQAPRL DATA SEQUENCE LIYRASNLEP GIPARFSGSG SGTDFTLTIS SLEPEDFAVY YcQQSNEAPF DATA SEQUENCE TFGQGTKVEI KRTVAAPSVF IFPPSDEQLK SGTASVVcLL NNFYPREAKV DATA SEQUENCE QWKVDNALQS GNSQESVTEQ DSKDSTYSLS STLTLSKADY EKHKVYAcEV DATA SEQUENCE THQGLSSPVT KSFNRG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.611 176.600 0.018 0.000 1.382 1 E CA 0.000 56.413 56.400 0.022 0.000 0.976 1 E CB 0.000 29.716 29.700 0.027 0.000 0.812 2 I N 4.316 124.890 120.570 0.008 0.000 2.379 2 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 2 I C -0.067 176.054 176.117 0.006 0.000 1.063 2 I CA -0.671 60.631 61.300 0.003 0.000 1.351 2 I CB 1.061 39.050 38.000 -0.020 0.000 1.410 2 I HN 0.292 nan 8.210 nan 0.000 0.505 3 V N 8.124 128.051 119.914 0.021 0.000 2.498 3 V HA 0.277 4.397 4.120 -0.000 0.000 0.279 3 V C 0.230 176.343 176.094 0.032 0.000 1.048 3 V CA -0.419 61.900 62.300 0.031 0.000 0.967 3 V CB 1.312 33.158 31.823 0.039 0.000 0.988 3 V HN 0.462 nan 8.190 nan 0.000 0.473 4 L N 4.750 125.993 121.223 0.034 0.000 2.298 4 L HA 0.502 4.842 4.340 -0.000 0.000 0.284 4 L C 0.017 176.927 176.870 0.067 0.000 1.013 4 L CA -0.196 54.664 54.840 0.034 0.000 0.824 4 L CB 1.667 43.720 42.059 -0.010 0.000 1.221 4 L HN 0.556 nan 8.230 nan 0.000 0.418 5 T N 2.752 117.352 114.554 0.077 0.000 2.788 5 T HA 0.325 4.675 4.350 -0.000 0.000 0.296 5 T C -0.146 174.622 174.700 0.113 0.000 1.009 5 T CA -0.529 61.625 62.100 0.090 0.000 0.949 5 T CB 1.066 69.981 68.868 0.078 0.000 0.946 5 T HN 0.480 nan 8.240 nan 0.000 0.453 6 Q N 1.635 121.513 119.800 0.131 0.000 2.260 6 Q HA 0.631 4.971 4.340 -0.000 0.000 0.242 6 Q C -0.195 175.890 176.000 0.141 0.000 0.932 6 Q CA -0.581 55.325 55.803 0.171 0.000 0.891 6 Q CB 1.405 30.266 28.738 0.205 0.000 1.222 6 Q HN 0.576 nan 8.270 nan 0.000 0.453 7 S N 1.781 117.571 115.700 0.150 0.000 2.614 7 S HA 0.532 5.002 4.470 -0.000 0.000 0.275 7 S C -2.678 171.979 174.600 0.095 0.000 1.161 7 S CA -1.319 56.945 58.200 0.106 0.000 0.969 7 S CB 1.390 64.644 63.200 0.089 0.000 1.059 7 S HN 0.386 nan 8.310 nan 0.000 0.482 8 P HA 0.411 nan 4.420 nan 0.000 0.281 8 P C 0.398 177.743 177.300 0.076 0.000 1.281 8 P CA -0.446 62.694 63.100 0.066 0.000 0.811 8 P CB 1.089 32.819 31.700 0.050 0.000 1.154 9 A N 0.648 123.509 122.820 0.069 0.000 1.930 9 A HA 0.089 4.408 4.320 -0.000 0.000 0.215 9 A C 1.077 178.702 177.584 0.069 0.000 1.176 9 A CA 1.712 53.790 52.037 0.069 0.000 0.632 9 A CB -1.213 17.825 19.000 0.063 0.000 0.819 9 A HN 0.716 nan 8.150 nan 0.000 0.445 10 T N -2.789 111.807 114.554 0.069 0.000 2.893 10 T HA 0.621 4.970 4.350 -0.000 0.000 0.293 10 T C -1.128 173.617 174.700 0.076 0.000 1.027 10 T CA -0.646 61.502 62.100 0.080 0.000 0.988 10 T CB 1.736 70.655 68.868 0.084 0.000 1.043 10 T HN 0.372 nan 8.240 nan 0.000 0.461 11 L N 1.579 122.854 121.223 0.088 0.000 2.438 11 L HA 0.781 5.121 4.340 -0.000 0.000 0.270 11 L C -0.714 176.216 176.870 0.100 0.000 0.972 11 L CA -0.288 54.595 54.840 0.071 0.000 0.831 11 L CB 2.379 44.462 42.059 0.039 0.000 1.273 11 L HN 0.903 nan 8.230 nan 0.000 0.405 12 S N 5.156 120.912 115.700 0.093 0.000 2.733 12 S HA 0.846 5.316 4.470 -0.000 0.000 0.307 12 S C -1.383 173.268 174.600 0.085 0.000 1.127 12 S CA -0.379 57.894 58.200 0.122 0.000 1.097 12 S CB 0.336 63.624 63.200 0.146 0.000 1.003 12 S HN 0.487 nan 8.310 nan 0.000 0.477 13 L N 3.159 124.422 121.223 0.068 0.000 2.393 13 L HA 0.621 4.961 4.340 -0.000 0.000 0.260 13 L C 0.102 176.979 176.870 0.011 0.000 1.002 13 L CA -0.262 54.596 54.840 0.028 0.000 0.818 13 L CB 2.106 44.165 42.059 -0.001 0.000 1.369 13 L HN 0.610 nan 8.230 nan 0.000 0.412 14 S N 3.244 118.938 115.700 -0.010 0.000 2.584 14 S HA 0.483 4.952 4.470 -0.000 0.000 0.273 14 S C -2.424 172.151 174.600 -0.041 0.000 1.311 14 S CA -0.866 57.313 58.200 -0.035 0.000 1.034 14 S CB 0.800 63.980 63.200 -0.034 0.000 0.939 14 S HN 0.424 nan 8.310 nan 0.000 0.513 15 P HA 0.111 nan 4.420 nan 0.000 0.267 15 P C 0.940 178.213 177.300 -0.046 0.000 1.201 15 P CA 0.753 63.825 63.100 -0.046 0.000 0.775 15 P CB 0.188 31.860 31.700 -0.047 0.000 0.854 16 G N 1.018 109.787 108.800 -0.052 0.000 2.268 16 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.240 16 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.240 16 G C 0.149 175.014 174.900 -0.058 0.000 1.010 16 G CA -0.025 45.043 45.100 -0.052 0.000 0.618 16 G HN 0.602 nan 8.290 nan 0.000 0.516 17 E N 0.446 120.612 120.200 -0.057 0.000 2.371 17 E HA 0.437 4.787 4.350 -0.000 0.000 0.257 17 E C 0.523 177.073 176.600 -0.082 0.000 1.134 17 E CA -0.645 55.720 56.400 -0.058 0.000 0.919 17 E CB 0.807 30.480 29.700 -0.045 0.000 1.025 17 E HN 0.353 nan 8.360 nan 0.000 0.438 18 R N 0.587 121.038 120.500 -0.082 0.000 2.297 18 R HA 0.452 4.792 4.340 -0.000 0.000 0.308 18 R C -1.308 174.925 176.300 -0.111 0.000 1.029 18 R CA -0.233 55.803 56.100 -0.106 0.000 0.929 18 R CB 0.900 31.145 30.300 -0.091 0.000 1.046 18 R HN 0.490 nan 8.270 nan 0.000 0.461 19 A N 3.062 125.790 122.820 -0.153 0.000 2.330 19 A HA 0.550 4.870 4.320 -0.000 0.000 0.327 19 A C -0.977 176.496 177.584 -0.185 0.000 1.155 19 A CA -0.553 51.389 52.037 -0.160 0.000 0.803 19 A CB 1.857 20.740 19.000 -0.196 0.000 1.208 19 A HN 0.699 nan 8.150 nan 0.000 0.477 20 T N 2.808 117.273 114.554 -0.149 0.000 2.881 20 T HA 0.542 4.892 4.350 -0.000 0.000 0.291 20 T C -0.594 174.030 174.700 -0.126 0.000 0.990 20 T CA 0.028 62.040 62.100 -0.147 0.000 0.976 20 T CB 0.472 69.284 68.868 -0.094 0.000 0.970 20 T HN 0.472 nan 8.240 nan 0.000 0.438 21 I N 2.085 122.548 120.570 -0.179 0.000 2.474 21 I HA 0.512 4.682 4.170 -0.000 0.000 0.294 21 I C 0.214 176.345 176.117 0.024 0.000 1.005 21 I CA -0.647 60.600 61.300 -0.088 0.000 1.113 21 I CB 2.081 39.989 38.000 -0.154 0.000 1.289 21 I HN 0.497 nan 8.210 nan 0.000 0.436 22 S N 3.593 119.394 115.700 0.169 0.000 2.664 22 S HA 0.591 5.061 4.470 -0.000 0.000 0.304 22 S C -1.154 173.687 174.600 0.402 0.000 1.099 22 S CA -0.556 57.807 58.200 0.272 0.000 1.003 22 S CB 2.128 65.422 63.200 0.156 0.000 1.092 22 S HN 0.729 nan 8.310 nan 0.000 0.525 23 c N 2.310 121.152 118.600 0.403 0.000 2.642 23 c HA 0.698 5.268 4.570 -0.000 0.000 0.344 23 c C -0.793 173.444 174.090 0.245 0.000 1.110 23 c CA -0.614 55.886 56.329 0.284 0.000 1.298 23 c CB 0.601 43.199 42.510 0.148 0.000 1.827 23 c HN 1.027 nan 8.230 nan 0.000 0.467 24 R N 4.380 124.980 120.500 0.166 0.000 2.393 24 R HA 0.744 5.084 4.340 -0.000 0.000 0.315 24 R C -0.396 175.975 176.300 0.119 0.000 0.952 24 R CA -0.108 56.077 56.100 0.142 0.000 0.842 24 R CB 1.422 31.780 30.300 0.096 0.000 1.163 24 R HN 0.925 nan 8.270 nan 0.000 0.450 25 A N 2.503 125.408 122.820 0.142 0.000 2.309 25 A HA 0.261 4.581 4.320 -0.000 0.000 0.298 25 A C 1.007 178.636 177.584 0.075 0.000 1.165 25 A CA -0.324 51.773 52.037 0.100 0.000 0.821 25 A CB 1.097 20.172 19.000 0.126 0.000 1.102 25 A HN 0.996 nan 8.150 nan 0.000 0.500 26 S N 1.456 117.188 115.700 0.053 0.000 2.423 26 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 26 S C 0.420 175.045 174.600 0.041 0.000 1.014 26 S CA 1.266 59.492 58.200 0.043 0.000 0.965 26 S CB -0.308 62.914 63.200 0.036 0.000 0.785 26 S HN 0.773 nan 8.310 nan 0.000 0.495 27 E N 0.537 120.764 120.200 0.046 0.000 2.369 27 E HA 0.509 4.859 4.350 -0.000 0.000 0.270 27 E C -1.148 175.491 176.600 0.065 0.000 0.909 27 E CA -0.768 55.659 56.400 0.045 0.000 0.775 27 E CB 1.708 31.429 29.700 0.036 0.000 1.270 27 E HN 0.090 nan 8.360 nan 0.000 0.445 28 S N 0.178 115.919 115.700 0.069 0.000 2.558 28 S HA -0.010 4.460 4.470 -0.000 0.000 0.291 28 S C 0.657 175.326 174.600 0.117 0.000 1.306 28 S CA -0.223 58.035 58.200 0.098 0.000 1.056 28 S CB 0.426 63.674 63.200 0.080 0.000 0.836 28 S HN 0.388 nan 8.310 nan 0.000 0.504 29 V N 3.148 123.168 119.914 0.176 0.000 3.621 29 V HA 0.179 4.299 4.120 -0.000 0.000 0.285 29 V C 0.107 176.325 176.094 0.206 0.000 1.346 29 V CA 0.025 62.412 62.300 0.144 0.000 1.104 29 V CB -0.260 31.604 31.823 0.068 0.000 0.913 29 V HN 0.694 nan 8.190 nan 0.000 0.432 30 D N 2.040 122.560 120.400 0.201 0.000 2.308 30 D HA 0.528 5.168 4.640 -0.000 0.000 0.251 30 D C 0.206 176.642 176.300 0.226 0.000 1.127 30 D CA 0.600 54.711 54.000 0.185 0.000 0.876 30 D CB 1.359 42.231 40.800 0.119 0.000 1.176 30 D HN 0.467 nan 8.370 nan 0.000 0.446 31 S N 1.202 117.106 115.700 0.340 0.000 2.542 31 S HA 0.313 4.783 4.470 -0.000 0.000 0.276 31 S C -0.688 174.291 174.600 0.631 0.000 1.148 31 S CA -0.840 57.615 58.200 0.425 0.000 0.886 31 S CB 0.502 64.018 63.200 0.527 0.000 1.109 31 S HN 0.437 nan 8.310 nan 0.000 0.458 32 Y N 0.706 121.139 120.300 0.222 0.000 4.324 32 Y HA -0.178 4.372 4.550 -0.000 0.000 0.224 32 Y C 1.601 177.693 175.900 0.321 0.000 1.113 32 Y CA 1.683 59.926 58.100 0.239 0.000 1.887 32 Y CB -1.749 36.863 38.460 0.253 0.000 1.602 32 Y HN 2.268 nan 8.280 nan 0.000 0.654 33 G N -1.043 107.929 108.800 0.288 0.000 2.136 33 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 33 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 33 G C -0.349 174.458 174.900 -0.154 0.000 0.989 33 G CA 0.270 45.423 45.100 0.087 0.000 0.682 33 G HN 0.797 nan 8.290 nan 0.000 0.522 34 H N -0.722 118.323 119.070 -0.042 0.000 3.012 34 H HA 0.668 5.224 4.556 -0.000 0.000 0.367 34 H C -0.492 174.560 175.328 -0.459 0.000 1.211 34 H CA -0.206 55.662 56.048 -0.300 0.000 1.139 34 H CB 1.560 31.007 29.762 -0.525 0.000 1.838 34 H HN 0.148 nan 8.280 nan 0.000 0.550 35 S N 1.833 117.372 115.700 -0.268 0.000 2.422 35 S HA 0.250 4.720 4.470 -0.000 0.000 0.298 35 S C -0.547 173.800 174.600 -0.421 0.000 1.118 35 S CA -0.679 57.436 58.200 -0.142 0.000 1.083 35 S CB -0.164 63.186 63.200 0.250 0.000 0.971 35 S HN 0.373 nan 8.310 nan 0.000 0.478 36 F N 2.685 122.595 119.950 -0.065 0.000 2.660 36 F HA 0.381 4.907 4.527 -0.000 0.000 0.342 36 F C 0.152 175.766 175.800 -0.310 0.000 1.195 36 F CA -0.587 57.323 58.000 -0.150 0.000 1.300 36 F CB -0.121 38.788 39.000 -0.151 0.000 1.616 36 F HN 0.379 nan 8.300 nan 0.000 0.592 37 M N 1.789 121.190 119.600 -0.331 0.000 2.167 37 M HA 0.451 4.931 4.480 -0.000 0.000 0.333 37 M C -0.834 175.262 176.300 -0.341 0.000 1.030 37 M CA -0.451 54.516 55.300 -0.556 0.000 0.963 37 M CB 0.888 32.779 32.600 -1.181 0.000 1.589 37 M HN 0.177 nan 8.290 nan 0.000 0.431 38 Q N 2.927 122.540 119.800 -0.313 0.000 2.297 38 Q HA 0.708 5.048 4.340 -0.000 0.000 0.269 38 Q C -1.802 174.029 176.000 -0.282 0.000 1.051 38 Q CA 0.191 55.884 55.803 -0.184 0.000 0.869 38 Q CB 1.679 30.359 28.738 -0.096 0.000 1.346 38 Q HN 0.791 nan 8.270 nan 0.000 0.457 39 W N 0.824 122.027 121.300 -0.162 0.000 2.839 39 W HA 0.551 5.211 4.660 -0.000 0.000 0.334 39 W C -1.181 175.230 176.519 -0.180 0.000 1.064 39 W CA -0.395 56.944 57.345 -0.011 0.000 1.236 39 W CB 1.174 30.677 29.460 0.072 0.000 1.405 39 W HN 0.505 nan 8.180 nan 0.000 0.478 40 Y N 1.273 121.851 120.300 0.463 0.000 2.509 40 Y HA 0.418 4.967 4.550 -0.000 0.000 0.341 40 Y C -0.060 175.974 175.900 0.223 0.000 1.038 40 Y CA -1.249 57.033 58.100 0.303 0.000 1.089 40 Y CB 2.242 40.870 38.460 0.280 0.000 1.241 40 Y HN 0.285 nan 8.280 nan 0.000 0.468 41 Q N 2.834 122.739 119.800 0.175 0.000 2.325 41 Q HA 0.340 4.680 4.340 -0.000 0.000 0.270 41 Q C -1.589 174.346 176.000 -0.108 0.000 1.020 41 Q CA -0.803 54.882 55.803 -0.197 0.000 0.785 41 Q CB 1.635 30.218 28.738 -0.257 0.000 1.259 41 Q HN 0.792 nan 8.270 nan 0.000 0.452 42 Q N 3.925 123.628 119.800 -0.163 0.000 2.325 42 Q HA 0.391 4.731 4.340 -0.000 0.000 0.270 42 Q C -1.404 174.490 176.000 -0.177 0.000 1.020 42 Q CA -0.510 55.247 55.803 -0.077 0.000 0.785 42 Q CB 1.443 30.226 28.738 0.076 0.000 1.259 42 Q HN 0.517 nan 8.270 nan 0.000 0.452 43 K N 3.615 123.933 120.400 -0.137 0.000 2.139 43 K HA 0.511 4.831 4.320 -0.000 0.000 0.243 43 K C -2.515 174.047 176.600 -0.063 0.000 0.983 43 K CA -2.091 54.108 56.287 -0.147 0.000 0.890 43 K CB 1.077 33.531 32.500 -0.077 0.000 1.090 43 K HN 0.433 nan 8.250 nan 0.000 0.445 44 P HA -0.034 nan 4.420 nan 0.000 0.264 44 P C 0.180 177.500 177.300 0.033 0.000 1.193 44 P CA 0.857 63.985 63.100 0.045 0.000 0.763 44 P CB 0.383 32.164 31.700 0.136 0.000 0.810 45 G N 1.632 110.445 108.800 0.020 0.000 2.160 45 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.251 45 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.251 45 G C -0.102 174.797 174.900 -0.001 0.000 1.008 45 G CA -0.135 44.971 45.100 0.011 0.000 0.724 45 G HN 0.595 nan 8.290 nan 0.000 0.514 46 Q N -1.228 118.565 119.800 -0.011 0.000 2.544 46 Q HA 0.750 5.090 4.340 -0.000 0.000 0.291 46 Q C -0.017 175.963 176.000 -0.033 0.000 1.068 46 Q CA -0.513 55.279 55.803 -0.019 0.000 0.785 46 Q CB 1.930 30.659 28.738 -0.015 0.000 1.481 46 Q HN 0.771 nan 8.270 nan 0.000 0.430 47 A N 1.191 123.990 122.820 -0.034 0.000 2.286 47 A HA 0.644 4.964 4.320 -0.000 0.000 0.286 47 A C -2.345 175.218 177.584 -0.034 0.000 1.097 47 A CA -1.276 50.731 52.037 -0.051 0.000 0.821 47 A CB -0.275 18.698 19.000 -0.045 0.000 1.076 47 A HN 0.354 nan 8.150 nan 0.000 0.490 48 P HA 0.235 nan 4.420 nan 0.000 0.266 48 P C -0.505 176.873 177.300 0.130 0.000 1.195 48 P CA 0.157 63.267 63.100 0.017 0.000 0.768 48 P CB 0.391 32.001 31.700 -0.149 0.000 0.838 49 R N 2.967 123.580 120.500 0.189 0.000 2.562 49 R HA 0.479 4.818 4.340 -0.000 0.000 0.298 49 R C -0.971 175.456 176.300 0.212 0.000 0.961 49 R CA -1.056 55.140 56.100 0.160 0.000 0.881 49 R CB 0.616 30.935 30.300 0.032 0.000 1.159 49 R HN 0.312 nan 8.270 nan 0.000 0.450 50 L N 5.606 126.915 121.223 0.142 0.000 2.410 50 L HA 0.155 4.495 4.340 -0.000 0.000 0.273 50 L C -0.218 176.590 176.870 -0.103 0.000 1.144 50 L CA 0.550 55.315 54.840 -0.125 0.000 0.863 50 L CB 0.704 42.715 42.059 -0.081 0.000 1.140 50 L HN 0.869 nan 8.230 nan 0.000 0.463 51 L N 4.741 125.891 121.223 -0.122 0.000 2.356 51 L HA 0.302 4.642 4.340 -0.000 0.000 0.193 51 L C -0.080 176.809 176.870 0.031 0.000 1.087 51 L CA 0.128 54.918 54.840 -0.083 0.000 0.817 51 L CB 0.124 42.137 42.059 -0.076 0.000 1.035 51 L HN 0.457 nan 8.230 nan 0.000 0.482 52 I N -1.010 119.618 120.570 0.097 0.000 2.608 52 I HA 0.299 4.468 4.170 -0.000 0.000 0.295 52 I C -1.000 175.221 176.117 0.173 0.000 1.049 52 I CA -0.712 60.678 61.300 0.151 0.000 1.063 52 I CB 2.005 40.121 38.000 0.193 0.000 1.248 52 I HN -0.010 nan 8.210 nan 0.000 0.424 53 Y N 2.287 122.597 120.300 0.018 0.000 2.576 53 Y HA 0.705 5.255 4.550 -0.000 0.000 0.346 53 Y C 0.254 176.161 175.900 0.012 0.000 1.018 53 Y CA -1.838 56.257 58.100 -0.008 0.000 1.050 53 Y CB 1.319 39.773 38.460 -0.009 0.000 1.280 53 Y HN 0.519 nan 8.280 nan 0.000 0.474 54 R N 1.718 122.237 120.500 0.032 0.000 3.416 54 R HA -0.261 4.079 4.340 -0.000 0.000 0.263 54 R C 0.858 177.078 176.300 -0.134 0.000 1.053 54 R CA 0.876 56.917 56.100 -0.098 0.000 0.705 54 R CB -1.798 28.453 30.300 -0.082 0.000 1.124 54 R HN 1.777 nan 8.270 nan 0.000 0.444 55 A N -1.614 121.162 122.820 -0.074 0.000 1.699 55 A HA -0.381 3.938 4.320 -0.000 0.000 0.227 55 A C 1.225 178.875 177.584 0.109 0.000 0.493 55 A CA 2.321 54.400 52.037 0.070 0.000 1.113 55 A CB -1.918 17.186 19.000 0.174 0.000 1.450 55 A HN 1.218 nan 8.150 nan 0.000 0.714 56 S N -0.492 115.196 115.700 -0.019 0.000 2.819 56 S HA 0.425 4.894 4.470 -0.000 0.000 0.249 56 S C -0.203 174.322 174.600 -0.125 0.000 1.030 56 S CA 0.408 58.588 58.200 -0.032 0.000 1.052 56 S CB -0.440 62.751 63.200 -0.014 0.000 1.017 56 S HN 0.683 nan 8.310 nan 0.000 0.576 57 N N 2.058 120.575 118.700 -0.305 0.000 2.422 57 N HA 0.488 5.228 4.740 -0.000 0.000 0.266 57 N C -1.050 174.305 175.510 -0.257 0.000 1.007 57 N CA -0.646 52.158 53.050 -0.411 0.000 0.941 57 N CB 1.264 39.209 38.487 -0.903 0.000 1.115 57 N HN 0.217 nan 8.380 nan 0.000 0.492 58 L N 2.045 123.236 121.223 -0.052 0.000 2.410 58 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 58 L C 0.299 177.267 176.870 0.164 0.000 1.152 58 L CA -0.135 54.740 54.840 0.058 0.000 0.855 58 L CB 0.290 42.388 42.059 0.065 0.000 1.129 58 L HN 0.486 nan 8.230 nan 0.000 0.463 59 E N 7.532 127.849 120.200 0.195 0.000 2.324 59 E HA 0.243 4.593 4.350 -0.000 0.000 0.271 59 E C -2.343 174.323 176.600 0.109 0.000 1.028 59 E CA -1.916 54.608 56.400 0.207 0.000 0.890 59 E CB 0.436 30.203 29.700 0.113 0.000 1.004 59 E HN 0.385 nan 8.360 nan 0.000 0.431 60 P HA 0.039 nan 4.420 nan 0.000 0.264 60 P C 0.563 177.886 177.300 0.038 0.000 1.183 60 P CA 1.032 64.169 63.100 0.061 0.000 0.763 60 P CB 0.806 32.537 31.700 0.050 0.000 0.807 61 G N 2.361 111.183 108.800 0.037 0.000 2.234 61 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.235 61 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.235 61 G C 0.062 174.979 174.900 0.027 0.000 0.997 61 G CA -0.409 44.707 45.100 0.027 0.000 0.623 61 G HN 0.480 nan 8.290 nan 0.000 0.514 62 I N 2.572 123.159 120.570 0.029 0.000 2.365 62 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 62 I C -1.729 174.449 176.117 0.103 0.000 1.004 62 I CA -2.890 58.421 61.300 0.018 0.000 1.311 62 I CB 0.525 38.498 38.000 -0.045 0.000 1.401 62 I HN -0.114 nan 8.210 nan 0.000 0.491 63 P HA 0.027 nan 4.420 nan 0.000 0.266 63 P C 0.532 177.969 177.300 0.228 0.000 1.193 63 P CA -0.051 63.171 63.100 0.204 0.000 0.770 63 P CB 0.656 32.512 31.700 0.260 0.000 0.836 64 A N 3.695 126.590 122.820 0.124 0.000 2.178 64 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 64 A C 1.966 179.580 177.584 0.049 0.000 1.157 64 A CA 1.214 53.302 52.037 0.085 0.000 0.689 64 A CB -0.916 18.110 19.000 0.042 0.000 0.787 64 A HN 0.685 nan 8.150 nan 0.000 0.465 65 R N -1.506 119.003 120.500 0.015 0.000 2.241 65 R HA 0.000 4.340 4.340 -0.000 0.000 0.224 65 R C -0.521 175.610 176.300 -0.282 0.000 1.101 65 R CA 0.536 56.541 56.100 -0.159 0.000 0.995 65 R CB -0.410 29.736 30.300 -0.255 0.000 0.870 65 R HN 0.330 nan 8.270 nan 0.000 0.463 66 F N 1.561 121.489 119.950 -0.037 0.000 2.404 66 F HA 0.358 4.885 4.527 -0.000 0.000 0.339 66 F C 0.313 176.073 175.800 -0.068 0.000 1.105 66 F CA -0.244 57.719 58.000 -0.062 0.000 1.087 66 F CB 1.828 40.814 39.000 -0.023 0.000 1.143 66 F HN 0.120 nan 8.300 nan 0.000 0.491 67 S N 1.041 116.768 115.700 0.045 0.000 2.565 67 S HA 0.901 5.371 4.470 -0.000 0.000 0.269 67 S C -0.868 173.693 174.600 -0.064 0.000 1.153 67 S CA -0.789 57.410 58.200 -0.002 0.000 0.835 67 S CB 1.601 64.786 63.200 -0.026 0.000 1.122 67 S HN 0.992 nan 8.310 nan 0.000 0.462 68 G N 0.049 108.834 108.800 -0.025 0.000 2.642 68 G HA2 0.845 4.804 3.960 -0.000 0.000 0.293 68 G HA3 0.845 4.804 3.960 -0.000 0.000 0.293 68 G C -0.749 174.193 174.900 0.071 0.000 1.341 68 G CA -0.294 44.808 45.100 0.002 0.000 0.916 68 G HN 1.841 nan 8.290 nan 0.000 0.474 69 S N -1.473 114.315 115.700 0.147 0.000 2.661 69 S HA 0.946 5.416 4.470 -0.000 0.000 0.268 69 S C -0.012 174.702 174.600 0.190 0.000 1.162 69 S CA 0.407 58.681 58.200 0.124 0.000 0.817 69 S CB 1.411 64.631 63.200 0.033 0.000 1.141 69 S HN 2.768 nan 8.310 nan 0.000 0.477 70 G N -0.132 108.686 108.800 0.031 0.000 2.434 70 G HA2 0.480 4.440 3.960 -0.000 0.000 0.671 70 G HA3 0.480 4.440 3.960 -0.000 0.000 0.671 70 G C -0.450 174.232 174.900 -0.364 0.000 1.280 70 G CA 0.275 45.229 45.100 -0.244 0.000 0.975 70 G HN 2.658 nan 8.290 nan 0.000 0.510 71 S N -1.933 113.230 115.700 -0.895 0.000 2.688 71 S HA 0.848 5.318 4.470 -0.000 0.000 0.269 71 S C 1.243 175.552 174.600 -0.485 0.000 1.060 71 S CA 0.717 58.642 58.200 -0.458 0.000 0.844 71 S CB 0.970 64.094 63.200 -0.127 0.000 1.095 71 S HN 3.264 nan 8.310 nan 0.000 0.466 72 G N 1.485 110.247 108.800 -0.062 0.000 2.687 72 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.303 72 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.303 72 G C 0.912 175.855 174.900 0.072 0.000 1.209 72 G CA 1.666 46.761 45.100 -0.009 0.000 0.968 72 G HN 2.378 nan 8.290 nan 0.000 0.549 73 T N -2.343 112.190 114.554 -0.035 0.000 3.003 73 T HA 0.426 4.776 4.350 -0.000 0.000 0.261 73 T C 0.006 174.718 174.700 0.021 0.000 1.003 73 T CA 1.017 63.164 62.100 0.079 0.000 0.917 73 T CB 0.649 69.548 68.868 0.052 0.000 1.084 73 T HN 0.457 nan 8.240 nan 0.000 0.522 74 D N 1.023 121.248 120.400 -0.291 0.000 2.408 74 D HA 0.568 5.208 4.640 -0.000 0.000 0.243 74 D C -1.282 174.662 176.300 -0.593 0.000 1.075 74 D CA -0.265 53.587 54.000 -0.247 0.000 0.832 74 D CB 1.514 42.220 40.800 -0.157 0.000 1.162 74 D HN 0.217 nan 8.370 nan 0.000 0.515 75 F N 0.216 120.240 119.950 0.123 0.000 2.588 75 F HA 0.479 5.006 4.527 -0.000 0.000 0.314 75 F C 0.542 176.536 175.800 0.325 0.000 1.069 75 F CA -0.732 57.396 58.000 0.214 0.000 0.931 75 F CB 2.270 41.407 39.000 0.229 0.000 1.260 75 F HN 0.031 nan 8.300 nan 0.000 0.465 76 T N 0.620 115.454 114.554 0.467 0.000 2.912 76 T HA 0.638 4.988 4.350 -0.000 0.000 0.299 76 T C -1.548 173.115 174.700 -0.063 0.000 1.052 76 T CA -0.753 61.478 62.100 0.218 0.000 0.996 76 T CB 1.750 70.654 68.868 0.059 0.000 1.070 76 T HN 0.700 nan 8.240 nan 0.000 0.465 77 L N 2.160 123.055 121.223 -0.547 0.000 2.322 77 L HA 0.709 5.049 4.340 -0.000 0.000 0.281 77 L C -0.908 175.660 176.870 -0.502 0.000 1.014 77 L CA -0.383 53.895 54.840 -0.938 0.000 0.815 77 L CB 1.939 42.875 42.059 -1.872 0.000 1.247 77 L HN 0.939 nan 8.230 nan 0.000 0.421 78 T N 5.510 119.850 114.554 -0.356 0.000 2.876 78 T HA 0.570 4.920 4.350 -0.000 0.000 0.289 78 T C -0.329 174.187 174.700 -0.306 0.000 1.014 78 T CA -0.303 61.630 62.100 -0.278 0.000 0.986 78 T CB 1.782 70.536 68.868 -0.189 0.000 1.021 78 T HN 0.413 nan 8.240 nan 0.000 0.458 79 I N 2.997 123.355 120.570 -0.353 0.000 2.537 79 I HA 0.162 4.332 4.170 -0.000 0.000 0.276 79 I C 1.625 177.545 176.117 -0.328 0.000 1.063 79 I CA -0.520 60.485 61.300 -0.491 0.000 1.144 79 I CB 1.495 39.154 38.000 -0.570 0.000 1.252 79 I HN 0.797 nan 8.210 nan 0.000 0.480 80 S N 2.746 118.285 115.700 -0.269 0.000 2.392 80 S HA -0.145 4.325 4.470 -0.000 0.000 0.232 80 S C 0.960 175.464 174.600 -0.160 0.000 1.041 80 S CA 1.043 59.136 58.200 -0.179 0.000 1.026 80 S CB -0.014 63.103 63.200 -0.138 0.000 0.845 80 S HN 0.548 nan 8.310 nan 0.000 0.465 81 S N 0.240 115.827 115.700 -0.189 0.000 2.609 81 S HA 0.507 4.977 4.470 -0.000 0.000 0.250 81 S C -0.580 173.927 174.600 -0.155 0.000 1.112 81 S CA -0.809 57.306 58.200 -0.141 0.000 1.102 81 S CB 0.193 63.332 63.200 -0.102 0.000 1.124 81 S HN 0.442 nan 8.310 nan 0.000 0.460 82 L N 3.879 125.019 121.223 -0.139 0.000 2.529 82 L HA 0.249 4.589 4.340 -0.000 0.000 0.287 82 L C 0.641 177.474 176.870 -0.062 0.000 1.241 82 L CA 0.517 55.292 54.840 -0.109 0.000 0.857 82 L CB 0.322 42.337 42.059 -0.073 0.000 1.113 82 L HN 0.548 nan 8.230 nan 0.000 0.504 83 E N 3.529 123.713 120.200 -0.025 0.000 2.336 83 E HA 0.265 4.615 4.350 -0.000 0.000 0.267 83 E C -1.885 174.735 176.600 0.033 0.000 0.906 83 E CA -1.738 54.663 56.400 0.003 0.000 0.781 83 E CB 1.716 31.430 29.700 0.024 0.000 1.261 83 E HN 0.295 nan 8.360 nan 0.000 0.436 84 P HA -0.183 nan 4.420 nan 0.000 0.223 84 P C 0.774 178.126 177.300 0.087 0.000 1.144 84 P CA 1.246 64.361 63.100 0.025 0.000 0.783 84 P CB 0.314 32.002 31.700 -0.020 0.000 0.771 85 E N -0.325 119.936 120.200 0.102 0.000 2.502 85 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 85 E C 0.426 177.146 176.600 0.200 0.000 1.062 85 E CA 0.457 56.941 56.400 0.141 0.000 0.867 85 E CB -0.633 29.134 29.700 0.113 0.000 0.888 85 E HN 0.210 nan 8.360 nan 0.000 0.510 86 D N 1.016 121.550 120.400 0.223 0.000 2.349 86 D HA 0.003 4.643 4.640 -0.000 0.000 0.224 86 D C 0.118 176.611 176.300 0.323 0.000 1.029 86 D CA -0.100 54.089 54.000 0.314 0.000 0.879 86 D CB -0.501 40.458 40.800 0.264 0.000 0.906 86 D HN 0.231 nan 8.370 nan 0.000 0.528 87 F N 1.876 121.911 119.950 0.142 0.000 2.557 87 F HA 0.273 4.800 4.527 -0.000 0.000 0.384 87 F C 0.115 175.975 175.800 0.101 0.000 1.057 87 F CA -0.171 57.900 58.000 0.118 0.000 1.169 87 F CB 0.254 39.280 39.000 0.044 0.000 1.070 87 F HN -0.039 nan 8.300 nan 0.000 0.554 88 A N 4.315 126.768 122.820 -0.611 0.000 2.452 88 A HA 0.557 4.877 4.320 -0.000 0.000 0.294 88 A C -1.859 175.452 177.584 -0.454 0.000 1.010 88 A CA -0.755 50.856 52.037 -0.710 0.000 0.613 88 A CB 0.475 19.122 19.000 -0.588 0.000 1.363 88 A HN 0.599 nan 8.150 nan 0.000 0.463 89 V N 0.995 120.638 119.914 -0.452 0.000 2.394 89 V HA 0.521 4.641 4.120 -0.000 0.000 0.282 89 V C -1.148 174.667 176.094 -0.465 0.000 1.031 89 V CA -0.196 61.907 62.300 -0.327 0.000 0.881 89 V CB 0.826 32.471 31.823 -0.297 0.000 0.982 89 V HN 0.665 nan 8.190 nan 0.000 0.451 90 Y N 4.035 124.219 120.300 -0.193 0.000 2.360 90 Y HA 0.651 5.201 4.550 -0.000 0.000 0.337 90 Y C -0.450 175.430 175.900 -0.034 0.000 1.039 90 Y CA -0.654 57.455 58.100 0.014 0.000 1.109 90 Y CB 1.420 39.964 38.460 0.139 0.000 1.201 90 Y HN 0.526 nan 8.280 nan 0.000 0.458 91 Y N 1.360 121.945 120.300 0.476 0.000 2.425 91 Y HA 0.525 5.075 4.550 -0.000 0.000 0.344 91 Y C -0.126 175.982 175.900 0.347 0.000 0.969 91 Y CA -1.471 56.865 58.100 0.394 0.000 1.052 91 Y CB 1.368 40.026 38.460 0.330 0.000 1.215 91 Y HN 0.707 nan 8.280 nan 0.000 0.451 92 c N 1.913 120.584 118.600 0.119 0.000 2.370 92 c HA 0.760 5.330 4.570 -0.000 0.000 0.354 92 c C -0.454 173.529 174.090 -0.177 0.000 1.218 92 c CA -0.686 55.308 56.329 -0.558 0.000 2.154 92 c CB 1.152 42.949 42.510 -1.188 0.000 2.391 92 c HN 0.826 nan 8.230 nan 0.000 0.540 93 Q N 1.742 121.374 119.800 -0.281 0.000 2.359 93 Q HA 0.344 4.684 4.340 -0.000 0.000 0.274 93 Q C -1.678 174.086 176.000 -0.393 0.000 1.074 93 Q CA -0.067 55.541 55.803 -0.325 0.000 0.810 93 Q CB 2.284 30.881 28.738 -0.236 0.000 1.342 93 Q HN 0.943 nan 8.270 nan 0.000 0.427 94 Q N 1.916 121.453 119.800 -0.439 0.000 2.307 94 Q HA 0.410 4.750 4.340 -0.000 0.000 0.262 94 Q C -1.430 174.184 176.000 -0.643 0.000 0.961 94 Q CA -0.124 55.424 55.803 -0.426 0.000 0.882 94 Q CB 1.489 30.037 28.738 -0.318 0.000 1.264 94 Q HN 0.605 nan 8.270 nan 0.000 0.446 95 S N 4.617 119.950 115.700 -0.612 0.000 2.062 95 S HA 0.239 4.709 4.470 -0.000 0.000 0.163 95 S C 0.095 174.301 174.600 -0.656 0.000 1.612 95 S CA -0.392 57.188 58.200 -1.034 0.000 1.251 95 S CB -0.046 62.789 63.200 -0.608 0.000 1.174 95 S HN 0.784 nan 8.310 nan 0.000 0.428 96 N N 1.213 119.609 118.700 -0.507 0.000 2.066 96 N HA 0.142 4.882 4.740 -0.000 0.000 0.232 96 N C -0.156 175.265 175.510 -0.149 0.000 1.316 96 N CA 0.266 53.166 53.050 -0.251 0.000 0.847 96 N CB 0.612 39.093 38.487 -0.010 0.000 1.165 96 N HN 0.335 nan 8.380 nan 0.000 0.471 97 E N -0.642 119.466 120.200 -0.152 0.000 2.299 97 E HA 0.739 5.089 4.350 -0.000 0.000 0.260 97 E C 0.739 177.355 176.600 0.028 0.000 0.944 97 E CA -0.091 56.285 56.400 -0.040 0.000 0.815 97 E CB 1.392 31.078 29.700 -0.024 0.000 1.252 97 E HN 0.175 nan 8.360 nan 0.000 0.418 98 A N 1.900 124.750 122.820 0.050 0.000 1.970 98 A HA -0.136 4.184 4.320 -0.000 0.000 0.227 98 A C -1.286 176.381 177.584 0.137 0.000 1.568 98 A CA 2.015 54.098 52.037 0.076 0.000 0.813 98 A CB -2.135 16.892 19.000 0.045 0.000 0.833 98 A HN 0.629 nan 8.150 nan 0.000 0.492 99 P HA 0.493 nan 4.420 nan 0.000 0.297 99 P C -0.966 176.468 177.300 0.222 0.000 1.331 99 P CA -0.651 62.537 63.100 0.147 0.000 0.803 99 P CB 0.667 32.411 31.700 0.074 0.000 0.929 100 F N 2.103 121.999 119.950 -0.090 0.000 2.602 100 F HA 0.194 4.721 4.527 -0.000 0.000 0.367 100 F C 1.609 177.310 175.800 -0.165 0.000 1.126 100 F CA 0.688 58.592 58.000 -0.159 0.000 1.321 100 F CB -0.108 38.774 39.000 -0.197 0.000 1.094 100 F HN 0.312 nan 8.300 nan 0.000 0.594 101 T N 0.157 114.635 114.554 -0.126 0.000 2.903 101 T HA 0.755 5.105 4.350 -0.000 0.000 0.299 101 T C -1.007 173.521 174.700 -0.287 0.000 1.093 101 T CA -0.884 61.158 62.100 -0.096 0.000 1.002 101 T CB 1.586 70.443 68.868 -0.019 0.000 1.127 101 T HN 0.148 nan 8.240 nan 0.000 0.488 102 F N 0.190 120.133 119.950 -0.012 0.000 2.556 102 F HA 0.732 5.259 4.527 -0.000 0.000 0.327 102 F C 1.219 177.051 175.800 0.054 0.000 1.059 102 F CA -0.624 57.374 58.000 -0.003 0.000 0.953 102 F CB 1.606 40.563 39.000 -0.073 0.000 1.227 102 F HN 1.015 nan 8.300 nan 0.000 0.478 103 G N 0.302 109.279 108.800 0.294 0.000 2.653 103 G HA2 0.224 4.184 3.960 -0.000 0.000 0.265 103 G HA3 0.224 4.184 3.960 -0.000 0.000 0.265 103 G C 0.462 175.556 174.900 0.324 0.000 1.237 103 G CA -0.421 44.815 45.100 0.227 0.000 0.946 103 G HN 0.670 nan 8.290 nan 0.000 0.522 104 Q N -0.259 119.678 119.800 0.229 0.000 2.472 104 Q HA 0.219 4.559 4.340 -0.000 0.000 0.208 104 Q C 0.824 176.944 176.000 0.200 0.000 0.958 104 Q CA 0.998 56.933 55.803 0.220 0.000 0.932 104 Q CB -0.344 28.478 28.738 0.139 0.000 1.007 104 Q HN 1.816 nan 8.270 nan 0.000 0.508 105 G N 0.344 109.212 108.800 0.113 0.000 2.719 105 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 105 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 105 G C -0.914 173.937 174.900 -0.081 0.000 1.201 105 G CA -0.230 44.717 45.100 -0.256 0.000 0.768 105 G HN 0.197 nan 8.290 nan 0.000 0.629 106 T N 2.559 117.086 114.554 -0.046 0.000 2.786 106 T HA 0.503 4.853 4.350 -0.000 0.000 0.283 106 T C 0.311 175.051 174.700 0.066 0.000 0.992 106 T CA -0.576 61.560 62.100 0.061 0.000 0.954 106 T CB 1.568 70.515 68.868 0.131 0.000 0.934 106 T HN 0.652 nan 8.240 nan 0.000 0.440 107 K N 3.339 123.776 120.400 0.062 0.000 2.276 107 K HA 0.453 4.773 4.320 -0.000 0.000 0.285 107 K C -0.883 175.805 176.600 0.147 0.000 1.062 107 K CA -0.426 55.910 56.287 0.081 0.000 0.918 107 K CB 0.538 33.093 32.500 0.092 0.000 1.055 107 K HN 0.331 nan 8.250 nan 0.000 0.477 108 V N 5.112 125.140 119.914 0.191 0.000 2.328 108 V HA 0.171 4.291 4.120 -0.000 0.000 0.278 108 V C -0.060 176.231 176.094 0.327 0.000 1.021 108 V CA -0.645 61.790 62.300 0.225 0.000 0.838 108 V CB 1.092 33.068 31.823 0.254 0.000 0.999 108 V HN 0.784 nan 8.190 nan 0.000 0.447 109 E N 5.457 125.840 120.200 0.305 0.000 2.191 109 E HA 0.410 4.760 4.350 -0.000 0.000 0.278 109 E C -0.998 175.746 176.600 0.240 0.000 0.972 109 E CA -0.859 55.757 56.400 0.360 0.000 0.804 109 E CB 1.345 31.244 29.700 0.332 0.000 1.110 109 E HN 0.477 nan 8.360 nan 0.000 0.394 110 I N 4.341 125.021 120.570 0.182 0.000 2.337 110 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 110 I C 0.472 176.564 176.117 -0.041 0.000 1.046 110 I CA -0.253 61.083 61.300 0.059 0.000 1.324 110 I CB 0.616 38.624 38.000 0.015 0.000 1.409 110 I HN 0.566 nan 8.210 nan 0.000 0.494 111 K N 6.852 127.235 120.400 -0.027 0.000 2.378 111 K HA 0.120 4.440 4.320 -0.000 0.000 0.288 111 K C 0.161 176.576 176.600 -0.308 0.000 1.057 111 K CA -0.143 56.082 56.287 -0.102 0.000 0.971 111 K CB 0.792 33.308 32.500 0.025 0.000 0.975 111 K HN 0.530 nan 8.250 nan 0.000 0.475 112 R N 2.093 122.148 120.500 -0.742 0.000 2.828 112 R HA 0.273 4.613 4.340 -0.000 0.000 0.264 112 R C -0.636 175.431 176.300 -0.389 0.000 1.022 112 R CA -0.501 55.243 56.100 -0.594 0.000 1.021 112 R CB 1.350 31.173 30.300 -0.794 0.000 1.163 112 R HN 0.751 nan 8.270 nan 0.000 0.494 113 T N -0.752 113.704 114.554 -0.163 0.000 2.913 113 T HA 0.194 4.544 4.350 -0.000 0.000 0.297 113 T C 0.515 175.268 174.700 0.088 0.000 1.029 113 T CA -0.768 61.323 62.100 -0.015 0.000 1.104 113 T CB 0.954 69.821 68.868 -0.001 0.000 0.964 113 T HN 0.288 nan 8.240 nan 0.000 0.532 114 V N 1.675 121.693 119.914 0.173 0.000 2.726 114 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 114 V C 0.785 177.012 176.094 0.221 0.000 1.115 114 V CA 0.429 62.882 62.300 0.255 0.000 1.264 114 V CB -1.132 30.801 31.823 0.184 0.000 0.867 114 V HN 1.272 nan 8.190 nan 0.000 0.498 115 A N 4.464 127.467 122.820 0.305 0.000 2.381 115 A HA 0.833 5.153 4.320 -0.000 0.000 0.299 115 A C -0.092 177.628 177.584 0.227 0.000 1.049 115 A CA -0.122 52.048 52.037 0.222 0.000 0.715 115 A CB 1.427 20.546 19.000 0.198 0.000 1.222 115 A HN 1.478 nan 8.150 nan 0.000 0.428 116 A N 4.103 127.003 122.820 0.132 0.000 2.327 116 A HA 0.777 5.097 4.320 -0.000 0.000 0.283 116 A C -2.316 175.262 177.584 -0.009 0.000 1.127 116 A CA -1.503 50.557 52.037 0.039 0.000 0.810 116 A CB -0.080 18.946 19.000 0.043 0.000 1.066 116 A HN 0.605 nan 8.150 nan 0.000 0.492 117 P HA 0.168 nan 4.420 nan 0.000 0.275 117 P C -0.439 176.817 177.300 -0.074 0.000 1.227 117 P CA -0.094 62.960 63.100 -0.075 0.000 0.781 117 P CB 1.107 32.548 31.700 -0.432 0.000 0.906 118 S N 1.741 117.444 115.700 0.004 0.000 2.411 118 S HA 0.256 4.726 4.470 -0.000 0.000 0.294 118 S C 0.214 174.669 174.600 -0.243 0.000 1.115 118 S CA -0.540 57.587 58.200 -0.120 0.000 1.071 118 S CB 0.033 63.241 63.200 0.014 0.000 0.967 118 S HN 0.179 nan 8.310 nan 0.000 0.488 119 V N 5.610 125.290 119.914 -0.391 0.000 2.498 119 V HA 0.503 4.623 4.120 -0.000 0.000 0.279 119 V C -0.486 175.240 176.094 -0.614 0.000 1.048 119 V CA -0.224 61.870 62.300 -0.344 0.000 0.967 119 V CB 0.198 31.870 31.823 -0.252 0.000 0.988 119 V HN 0.689 nan 8.190 nan 0.000 0.473 120 F N 4.030 123.937 119.950 -0.071 0.000 2.588 120 F HA 0.716 5.243 4.527 -0.000 0.000 0.314 120 F C -0.207 175.461 175.800 -0.220 0.000 1.069 120 F CA -0.708 57.188 58.000 -0.175 0.000 0.931 120 F CB 2.024 40.924 39.000 -0.167 0.000 1.260 120 F HN 0.315 nan 8.300 nan 0.000 0.465 121 I N 1.843 122.299 120.570 -0.191 0.000 2.619 121 I HA 0.551 4.721 4.170 -0.000 0.000 0.292 121 I C -1.909 173.994 176.117 -0.356 0.000 1.100 121 I CA -0.657 60.603 61.300 -0.066 0.000 1.043 121 I CB 1.677 39.787 38.000 0.183 0.000 1.239 121 I HN 0.442 nan 8.210 nan 0.000 0.420 122 F N 7.893 127.970 119.950 0.211 0.000 2.507 122 F HA 0.535 5.062 4.527 -0.000 0.000 0.328 122 F C -2.207 173.541 175.800 -0.088 0.000 1.136 122 F CA -2.045 55.973 58.000 0.030 0.000 0.930 122 F CB 1.516 40.533 39.000 0.028 0.000 1.166 122 F HN 0.211 nan 8.300 nan 0.000 0.436 123 P HA 0.175 nan 4.420 nan 0.000 0.274 123 P C -2.651 174.502 177.300 -0.245 0.000 1.237 123 P CA -1.566 61.192 63.100 -0.570 0.000 0.793 123 P CB 0.398 31.444 31.700 -1.089 0.000 0.977 124 P HA -0.005 nan 4.420 nan 0.000 0.267 124 P C 0.184 177.370 177.300 -0.189 0.000 1.205 124 P CA 0.297 63.225 63.100 -0.287 0.000 0.765 124 P CB 0.193 31.591 31.700 -0.503 0.000 0.828 125 S N 1.815 117.441 115.700 -0.124 0.000 2.564 125 S HA 0.050 4.520 4.470 -0.000 0.000 0.278 125 S C 0.991 175.553 174.600 -0.063 0.000 1.333 125 S CA -0.381 57.772 58.200 -0.079 0.000 1.048 125 S CB 0.430 63.589 63.200 -0.068 0.000 0.900 125 S HN 0.334 nan 8.310 nan 0.000 0.505 126 D N 1.924 122.304 120.400 -0.034 0.000 2.191 126 D HA -0.202 4.438 4.640 -0.000 0.000 0.190 126 D C 1.880 178.167 176.300 -0.022 0.000 1.007 126 D CA 2.193 56.184 54.000 -0.015 0.000 0.865 126 D CB -0.247 40.550 40.800 -0.005 0.000 0.929 126 D HN 0.837 nan 8.370 nan 0.000 0.447 127 E N 0.227 120.409 120.200 -0.029 0.000 2.033 127 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 127 E C 2.118 178.697 176.600 -0.035 0.000 1.011 127 E CA 0.903 57.286 56.400 -0.029 0.000 0.815 127 E CB -0.347 29.334 29.700 -0.032 0.000 0.755 127 E HN 0.412 nan 8.360 nan 0.000 0.451 128 Q N 0.619 120.388 119.800 -0.051 0.000 2.297 128 Q HA -0.167 4.173 4.340 -0.000 0.000 0.208 128 Q C 2.154 178.120 176.000 -0.058 0.000 0.981 128 Q CA 0.534 56.301 55.803 -0.060 0.000 0.876 128 Q CB 0.012 28.700 28.738 -0.083 0.000 0.921 128 Q HN 0.166 nan 8.270 nan 0.000 0.446 129 L N 0.555 121.748 121.223 -0.050 0.000 2.291 129 L HA -0.103 4.237 4.340 -0.000 0.000 0.214 129 L C 1.568 178.436 176.870 -0.002 0.000 1.120 129 L CA 1.446 56.271 54.840 -0.026 0.000 0.799 129 L CB 0.075 42.136 42.059 0.004 0.000 0.925 129 L HN 0.032 nan 8.230 nan 0.000 0.446 130 K N -1.791 118.604 120.400 -0.008 0.000 2.365 130 K HA 0.109 4.429 4.320 -0.000 0.000 0.197 130 K C 1.714 178.310 176.600 -0.006 0.000 1.042 130 K CA 0.828 57.114 56.287 -0.002 0.000 0.987 130 K CB 0.066 32.563 32.500 -0.005 0.000 0.779 130 K HN 0.154 nan 8.250 nan 0.000 0.484 131 S N 0.453 116.145 115.700 -0.014 0.000 2.603 131 S HA 0.059 4.529 4.470 -0.000 0.000 0.220 131 S C 1.160 175.753 174.600 -0.012 0.000 0.967 131 S CA 0.602 58.793 58.200 -0.016 0.000 0.920 131 S CB 0.236 63.421 63.200 -0.024 0.000 0.773 131 S HN 0.593 nan 8.310 nan 0.000 0.529 132 G N 1.556 110.352 108.800 -0.007 0.000 2.160 132 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 132 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 132 G C 0.105 175.002 174.900 -0.005 0.000 1.022 132 G CA 0.459 45.560 45.100 0.001 0.000 0.741 132 G HN 0.656 nan 8.290 nan 0.000 0.508 133 T N -1.348 113.193 114.554 -0.022 0.000 3.041 133 T HA 0.773 5.123 4.350 -0.000 0.000 0.321 133 T C -0.465 174.187 174.700 -0.080 0.000 1.184 133 T CA 0.774 62.851 62.100 -0.038 0.000 1.050 133 T CB 1.388 70.233 68.868 -0.038 0.000 1.159 133 T HN 1.762 nan 8.240 nan 0.000 0.469 134 A N 3.032 125.788 122.820 -0.108 0.000 2.318 134 A HA 0.780 5.100 4.320 -0.000 0.000 0.324 134 A C -0.222 177.231 177.584 -0.218 0.000 1.170 134 A CA -0.596 51.307 52.037 -0.224 0.000 0.810 134 A CB 1.323 20.129 19.000 -0.322 0.000 1.198 134 A HN 0.726 nan 8.150 nan 0.000 0.484 135 S N 1.174 116.735 115.700 -0.232 0.000 2.596 135 S HA 0.508 4.978 4.470 -0.000 0.000 0.318 135 S C -0.576 173.916 174.600 -0.180 0.000 1.097 135 S CA -0.420 57.670 58.200 -0.182 0.000 1.080 135 S CB 1.266 64.396 63.200 -0.116 0.000 0.991 135 S HN 0.596 nan 8.310 nan 0.000 0.471 136 V N 4.181 123.975 119.914 -0.199 0.000 2.398 136 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 136 V C -0.234 175.916 176.094 0.094 0.000 1.026 136 V CA -0.675 61.587 62.300 -0.063 0.000 0.868 136 V CB 1.489 33.229 31.823 -0.139 0.000 0.982 136 V HN 0.624 nan 8.190 nan 0.000 0.443 137 V N 4.148 124.262 119.914 0.333 0.000 2.417 137 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 137 V C -0.069 176.403 176.094 0.630 0.000 1.024 137 V CA -0.456 62.118 62.300 0.456 0.000 0.861 137 V CB 1.629 33.634 31.823 0.305 0.000 0.985 137 V HN 1.011 nan 8.190 nan 0.000 0.436 138 c N 7.346 126.308 118.600 0.605 0.000 2.281 138 c HA 0.743 5.313 4.570 -0.000 0.000 0.325 138 c C -0.390 173.863 174.090 0.273 0.000 1.282 138 c CA -0.630 55.892 56.329 0.321 0.000 1.640 138 c CB 0.297 42.755 42.510 -0.087 0.000 2.288 138 c HN 0.822 nan 8.230 nan 0.000 0.507 139 L N 6.960 128.367 121.223 0.307 0.000 2.282 139 L HA 0.702 5.042 4.340 -0.000 0.000 0.288 139 L C -1.010 176.017 176.870 0.263 0.000 1.033 139 L CA -0.089 54.949 54.840 0.330 0.000 0.807 139 L CB 1.194 43.538 42.059 0.475 0.000 1.209 139 L HN 0.594 nan 8.230 nan 0.000 0.423 140 L N 6.098 127.454 121.223 0.222 0.000 2.301 140 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 140 L C -0.035 177.066 176.870 0.385 0.000 1.022 140 L CA 0.126 55.065 54.840 0.166 0.000 0.854 140 L CB 0.725 42.753 42.059 -0.053 0.000 1.226 140 L HN 0.636 nan 8.230 nan 0.000 0.429 141 N N 3.567 122.487 118.700 0.368 0.000 2.421 141 N HA 0.193 4.933 4.740 -0.000 0.000 0.285 141 N C -0.692 175.010 175.510 0.319 0.000 1.027 141 N CA -0.350 52.909 53.050 0.349 0.000 0.918 141 N CB 0.930 39.635 38.487 0.364 0.000 1.152 141 N HN 0.508 nan 8.380 nan 0.000 0.485 142 N N 2.270 121.095 118.700 0.209 0.000 2.608 142 N HA -0.220 4.520 4.740 -0.000 0.000 0.273 142 N C -1.185 174.429 175.510 0.174 0.000 1.133 142 N CA 1.026 54.140 53.050 0.107 0.000 0.726 142 N CB -1.461 37.081 38.487 0.093 0.000 0.890 142 N HN 0.473 nan 8.380 nan 0.000 0.548 143 F N -1.131 118.862 119.950 0.072 0.000 2.664 143 F HA 0.866 5.393 4.527 -0.000 0.000 0.329 143 F C -0.706 175.251 175.800 0.263 0.000 1.090 143 F CA -1.367 56.655 58.000 0.037 0.000 0.978 143 F CB 1.427 40.274 39.000 -0.255 0.000 1.378 143 F HN 0.053 nan 8.300 nan 0.000 0.495 144 Y N 1.354 121.885 120.300 0.386 0.000 2.465 144 Y HA 0.435 4.985 4.550 -0.000 0.000 0.323 144 Y C -2.973 173.215 175.900 0.479 0.000 1.191 144 Y CA -1.990 56.347 58.100 0.395 0.000 1.082 144 Y CB 2.078 40.654 38.460 0.192 0.000 1.334 144 Y HN 0.565 nan 8.280 nan 0.000 0.449 145 P HA 0.103 nan 4.420 nan 0.000 0.280 145 P C 0.073 177.305 177.300 -0.112 0.000 1.278 145 P CA 0.112 62.776 63.100 -0.725 0.000 0.787 145 P CB 1.036 32.451 31.700 -0.476 0.000 1.163 146 R N -0.461 119.803 120.500 -0.392 0.000 2.119 146 R HA -0.050 4.290 4.340 -0.000 0.000 0.222 146 R C 0.154 176.439 176.300 -0.025 0.000 1.088 146 R CA 0.742 56.588 56.100 -0.423 0.000 0.984 146 R CB -0.223 29.529 30.300 -0.914 0.000 0.884 146 R HN 0.415 nan 8.270 nan 0.000 0.447 147 E N 0.753 120.909 120.200 -0.072 0.000 2.406 147 E HA 0.182 4.532 4.350 -0.000 0.000 0.258 147 E C -0.938 175.671 176.600 0.015 0.000 1.043 147 E CA 0.396 56.769 56.400 -0.046 0.000 0.929 147 E CB 1.346 30.989 29.700 -0.096 0.000 0.969 147 E HN 0.379 nan 8.360 nan 0.000 0.462 148 A N 3.521 126.352 122.820 0.018 0.000 2.594 148 A HA 0.753 5.073 4.320 -0.000 0.000 0.291 148 A C -1.047 176.504 177.584 -0.055 0.000 1.105 148 A CA -0.855 51.172 52.037 -0.016 0.000 0.694 148 A CB 1.647 20.557 19.000 -0.151 0.000 1.291 148 A HN 0.412 nan 8.150 nan 0.000 0.410 149 K N 0.449 120.801 120.400 -0.081 0.000 2.427 149 K HA 0.679 4.999 4.320 -0.000 0.000 0.252 149 K C -2.113 174.422 176.600 -0.107 0.000 0.931 149 K CA -0.432 55.811 56.287 -0.073 0.000 0.793 149 K CB 2.213 34.676 32.500 -0.062 0.000 1.211 149 K HN 0.486 nan 8.250 nan 0.000 0.426 150 V N 4.718 124.572 119.914 -0.100 0.000 2.447 150 V HA 0.271 4.390 4.120 -0.000 0.000 0.292 150 V C -0.954 175.044 176.094 -0.160 0.000 1.021 150 V CA -0.745 61.451 62.300 -0.173 0.000 0.850 150 V CB 1.576 33.282 31.823 -0.196 0.000 1.005 150 V HN 0.799 nan 8.190 nan 0.000 0.426 151 Q N 3.227 122.916 119.800 -0.184 0.000 2.245 151 Q HA 0.467 4.807 4.340 -0.000 0.000 0.256 151 Q C -1.316 174.583 176.000 -0.168 0.000 0.942 151 Q CA -0.461 55.285 55.803 -0.096 0.000 0.896 151 Q CB 2.496 31.201 28.738 -0.056 0.000 1.272 151 Q HN 0.672 nan 8.270 nan 0.000 0.442 152 W N 1.411 122.709 121.300 -0.004 0.000 2.512 152 W HA 0.444 5.104 4.660 -0.000 0.000 0.335 152 W C -0.102 176.398 176.519 -0.031 0.000 1.088 152 W CA -0.370 56.976 57.345 0.001 0.000 1.236 152 W CB 1.412 30.890 29.460 0.030 0.000 1.307 152 W HN 0.289 nan 8.180 nan 0.000 0.567 153 K N 1.467 122.008 120.400 0.235 0.000 2.507 153 K HA 0.551 4.871 4.320 -0.000 0.000 0.251 153 K C -1.711 174.872 176.600 -0.029 0.000 0.943 153 K CA -0.611 55.709 56.287 0.054 0.000 0.794 153 K CB 1.814 34.301 32.500 -0.022 0.000 1.188 153 K HN 0.222 nan 8.250 nan 0.000 0.428 154 V N 4.872 124.693 119.914 -0.156 0.000 2.304 154 V HA 0.244 4.364 4.120 -0.000 0.000 0.278 154 V C -0.775 175.065 176.094 -0.423 0.000 1.018 154 V CA -0.620 61.431 62.300 -0.416 0.000 0.814 154 V CB 1.122 32.677 31.823 -0.448 0.000 1.021 154 V HN 0.948 nan 8.190 nan 0.000 0.440 155 D N 4.362 124.537 120.400 -0.375 0.000 2.705 155 D HA -0.221 4.419 4.640 -0.000 0.000 0.240 155 D C 0.901 177.101 176.300 -0.166 0.000 1.137 155 D CA 1.162 55.016 54.000 -0.244 0.000 0.677 155 D CB -0.960 39.709 40.800 -0.218 0.000 1.049 155 D HN 0.983 nan 8.370 nan 0.000 0.427 156 N N -2.435 116.182 118.700 -0.139 0.000 2.863 156 N HA -0.270 4.470 4.740 -0.000 0.000 0.245 156 N C 0.137 175.596 175.510 -0.084 0.000 1.001 156 N CA 0.845 53.839 53.050 -0.093 0.000 0.901 156 N CB -0.523 37.921 38.487 -0.072 0.000 1.124 156 N HN 0.490 nan 8.380 nan 0.000 0.582 157 A N 1.108 123.860 122.820 -0.114 0.000 2.269 157 A HA 0.475 4.795 4.320 -0.000 0.000 0.302 157 A C 0.280 177.832 177.584 -0.053 0.000 1.266 157 A CA -0.300 51.681 52.037 -0.092 0.000 0.894 157 A CB 0.545 19.461 19.000 -0.141 0.000 1.147 157 A HN 0.318 nan 8.150 nan 0.000 0.537 158 L N 3.603 124.813 121.223 -0.023 0.000 2.456 158 L HA 0.080 4.420 4.340 -0.000 0.000 0.277 158 L C 0.174 177.062 176.870 0.029 0.000 1.124 158 L CA -0.493 54.353 54.840 0.010 0.000 0.880 158 L CB 0.348 42.410 42.059 0.005 0.000 1.192 158 L HN 0.720 nan 8.230 nan 0.000 0.463 159 Q N 2.829 122.672 119.800 0.072 0.000 2.535 159 Q HA 0.237 4.577 4.340 -0.000 0.000 0.228 159 Q C -0.277 175.767 176.000 0.073 0.000 1.062 159 Q CA 0.056 55.904 55.803 0.074 0.000 0.967 159 Q CB 1.239 30.050 28.738 0.121 0.000 1.273 159 Q HN 0.635 nan 8.270 nan 0.000 0.554 160 S N -1.504 114.229 115.700 0.055 0.000 2.590 160 S HA 0.452 4.922 4.470 -0.000 0.000 0.286 160 S C -0.340 174.282 174.600 0.036 0.000 1.147 160 S CA 0.344 58.573 58.200 0.049 0.000 0.963 160 S CB 0.430 63.651 63.200 0.035 0.000 1.124 160 S HN 1.026 nan 8.310 nan 0.000 0.458 161 G N 4.102 112.926 108.800 0.041 0.000 2.298 161 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.287 161 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.287 161 G C 0.026 174.936 174.900 0.016 0.000 1.075 161 G CA 0.470 45.587 45.100 0.029 0.000 0.960 161 G HN 1.573 nan 8.290 nan 0.000 0.502 162 N N -1.777 116.929 118.700 0.010 0.000 2.297 162 N HA 0.197 4.937 4.740 -0.000 0.000 0.244 162 N C -0.289 175.181 175.510 -0.066 0.000 1.412 162 N CA 0.478 53.513 53.050 -0.025 0.000 0.837 162 N CB -0.073 38.394 38.487 -0.034 0.000 1.336 162 N HN 1.188 nan 8.380 nan 0.000 0.508 163 S N -0.462 115.230 115.700 -0.013 0.000 2.536 163 S HA 0.597 5.067 4.470 -0.000 0.000 0.271 163 S C -1.214 173.431 174.600 0.075 0.000 1.134 163 S CA -0.567 57.636 58.200 0.006 0.000 0.897 163 S CB 2.726 65.990 63.200 0.107 0.000 1.094 163 S HN 0.159 nan 8.310 nan 0.000 0.473 164 Q N 0.793 120.645 119.800 0.087 0.000 2.375 164 Q HA 0.519 4.859 4.340 -0.000 0.000 0.271 164 Q C -1.199 174.875 176.000 0.122 0.000 1.074 164 Q CA -0.621 55.235 55.803 0.088 0.000 0.808 164 Q CB 2.679 31.450 28.738 0.055 0.000 1.327 164 Q HN 0.755 nan 8.270 nan 0.000 0.441 165 E N 0.576 120.842 120.200 0.110 0.000 2.207 165 E HA 0.553 4.903 4.350 -0.000 0.000 0.270 165 E C -1.278 175.379 176.600 0.095 0.000 0.927 165 E CA -0.486 55.984 56.400 0.116 0.000 0.799 165 E CB 2.111 31.876 29.700 0.108 0.000 1.172 165 E HN 0.309 nan 8.360 nan 0.000 0.404 166 S N 1.781 117.544 115.700 0.104 0.000 2.677 166 S HA 0.405 4.875 4.470 -0.000 0.000 0.283 166 S C -1.408 173.256 174.600 0.107 0.000 1.159 166 S CA -0.644 57.611 58.200 0.092 0.000 1.001 166 S CB 0.921 64.170 63.200 0.082 0.000 1.032 166 S HN 0.214 nan 8.310 nan 0.000 0.487 167 V N 4.544 124.518 119.914 0.100 0.000 2.513 167 V HA 0.581 4.701 4.120 -0.000 0.000 0.299 167 V C 0.866 177.029 176.094 0.115 0.000 1.035 167 V CA -0.662 61.705 62.300 0.112 0.000 0.889 167 V CB 1.857 33.725 31.823 0.075 0.000 0.988 167 V HN 0.999 nan 8.190 nan 0.000 0.440 168 T N 1.401 116.029 114.554 0.124 0.000 2.828 168 T HA 0.335 4.685 4.350 -0.000 0.000 0.290 168 T C -0.011 174.777 174.700 0.147 0.000 1.019 168 T CA -0.726 61.439 62.100 0.108 0.000 1.031 168 T CB 0.728 69.636 68.868 0.066 0.000 1.001 168 T HN 0.609 nan 8.240 nan 0.000 0.531 169 E N 0.950 121.215 120.200 0.108 0.000 2.390 169 E HA 0.067 4.417 4.350 -0.000 0.000 0.261 169 E C 0.261 176.747 176.600 -0.190 0.000 1.076 169 E CA -0.303 56.163 56.400 0.110 0.000 0.905 169 E CB 0.577 30.415 29.700 0.229 0.000 0.984 169 E HN 0.761 nan 8.360 nan 0.000 0.427 170 Q N 1.560 120.961 119.800 -0.666 0.000 2.304 170 Q HA -0.104 4.236 4.340 -0.000 0.000 0.301 170 Q C -0.523 175.022 176.000 -0.759 0.000 1.063 170 Q CA 0.194 55.300 55.803 -1.162 0.000 0.947 170 Q CB 0.462 28.239 28.738 -1.602 0.000 1.201 170 Q HN 0.335 nan 8.270 nan 0.000 0.389 171 D N 0.910 120.998 120.400 -0.520 0.000 2.414 171 D HA -0.023 4.617 4.640 -0.000 0.000 0.242 171 D C 0.540 176.715 176.300 -0.208 0.000 1.129 171 D CA 0.518 54.360 54.000 -0.263 0.000 0.885 171 D CB 0.856 41.536 40.800 -0.201 0.000 1.198 171 D HN 0.559 nan 8.370 nan 0.000 0.437 172 S N 2.073 117.737 115.700 -0.059 0.000 2.575 172 S HA 0.043 4.513 4.470 -0.000 0.000 0.215 172 S C 1.373 175.974 174.600 0.001 0.000 0.966 172 S CA -0.028 58.189 58.200 0.027 0.000 0.911 172 S CB 0.219 63.484 63.200 0.110 0.000 0.780 172 S HN 0.355 nan 8.310 nan 0.000 0.514 173 K N 2.439 122.819 120.400 -0.033 0.000 2.216 173 K HA 0.126 4.446 4.320 -0.000 0.000 0.207 173 K C 0.954 177.525 176.600 -0.049 0.000 1.041 173 K CA 1.522 57.792 56.287 -0.027 0.000 0.966 173 K CB -0.067 32.420 32.500 -0.021 0.000 0.955 173 K HN 0.491 nan 8.250 nan 0.000 0.468 174 D N -1.697 118.658 120.400 -0.076 0.000 2.433 174 D HA 0.174 4.814 4.640 -0.000 0.000 0.211 174 D C -0.378 175.835 176.300 -0.146 0.000 1.114 174 D CA 0.140 54.086 54.000 -0.089 0.000 0.837 174 D CB 0.558 41.319 40.800 -0.064 0.000 0.984 174 D HN 0.031 nan 8.370 nan 0.000 0.505 175 S N -0.967 114.615 115.700 -0.196 0.000 3.380 175 S HA -0.224 4.246 4.470 -0.000 0.000 0.300 175 S C 0.735 175.118 174.600 -0.361 0.000 1.255 175 S CA 1.169 59.186 58.200 -0.305 0.000 0.963 175 S CB -2.722 60.306 63.200 -0.287 0.000 1.106 175 S HN 0.829 nan 8.310 nan 0.000 0.629 176 T N -1.352 113.030 114.554 -0.286 0.000 2.810 176 T HA 0.720 5.070 4.350 -0.000 0.000 0.277 176 T C -0.161 174.257 174.700 -0.470 0.000 0.973 176 T CA -0.472 61.484 62.100 -0.241 0.000 0.949 176 T CB 0.808 69.612 68.868 -0.107 0.000 1.075 176 T HN 0.193 nan 8.240 nan 0.000 0.537 177 Y N -1.216 118.820 120.300 -0.440 0.000 2.602 177 Y HA 0.662 5.212 4.550 -0.000 0.000 0.342 177 Y C 0.329 175.836 175.900 -0.655 0.000 1.029 177 Y CA -0.929 56.813 58.100 -0.597 0.000 1.080 177 Y CB 2.662 40.604 38.460 -0.863 0.000 1.284 177 Y HN 0.756 nan 8.280 nan 0.000 0.485 178 S N 1.464 117.091 115.700 -0.121 0.000 2.549 178 S HA 0.712 5.181 4.470 -0.000 0.000 0.280 178 S C -1.783 172.970 174.600 0.256 0.000 1.109 178 S CA -0.721 57.558 58.200 0.133 0.000 0.905 178 S CB 1.736 65.007 63.200 0.117 0.000 1.081 178 S HN 0.564 nan 8.310 nan 0.000 0.477 179 L N 1.665 123.135 121.223 0.411 0.000 2.393 179 L HA 0.850 5.190 4.340 -0.000 0.000 0.260 179 L C -0.964 176.043 176.870 0.228 0.000 1.002 179 L CA -0.224 54.801 54.840 0.308 0.000 0.818 179 L CB 2.154 44.432 42.059 0.365 0.000 1.369 179 L HN 0.666 nan 8.230 nan 0.000 0.412 180 S N 1.848 117.659 115.700 0.185 0.000 2.594 180 S HA 0.605 5.075 4.470 -0.000 0.000 0.296 180 S C -1.242 173.476 174.600 0.197 0.000 1.124 180 S CA -0.392 57.920 58.200 0.187 0.000 1.011 180 S CB 1.616 64.909 63.200 0.155 0.000 1.016 180 S HN 0.650 nan 8.310 nan 0.000 0.485 181 S N 3.467 119.324 115.700 0.262 0.000 2.552 181 S HA 0.675 5.144 4.470 -0.000 0.000 0.314 181 S C -0.855 174.039 174.600 0.490 0.000 1.099 181 S CA -0.377 58.041 58.200 0.363 0.000 1.070 181 S CB 0.948 64.382 63.200 0.389 0.000 0.998 181 S HN 0.747 nan 8.310 nan 0.000 0.474 182 T N 5.232 119.965 114.554 0.298 0.000 2.797 182 T HA 0.483 4.833 4.350 -0.000 0.000 0.279 182 T C -0.845 173.793 174.700 -0.103 0.000 0.991 182 T CA -0.457 61.721 62.100 0.131 0.000 0.979 182 T CB 1.156 70.058 68.868 0.058 0.000 0.943 182 T HN 0.534 nan 8.240 nan 0.000 0.444 183 L N 4.385 125.335 121.223 -0.455 0.000 2.272 183 L HA 0.577 4.917 4.340 -0.000 0.000 0.289 183 L C 0.209 176.863 176.870 -0.360 0.000 1.032 183 L CA -0.144 54.285 54.840 -0.686 0.000 0.810 183 L CB 1.074 42.281 42.059 -1.420 0.000 1.205 183 L HN 0.785 nan 8.230 nan 0.000 0.422 184 T N 4.007 118.426 114.554 -0.225 0.000 2.756 184 T HA 0.709 5.059 4.350 -0.000 0.000 0.290 184 T C -0.293 174.346 174.700 -0.100 0.000 0.985 184 T CA -0.579 61.437 62.100 -0.141 0.000 0.955 184 T CB 0.452 69.267 68.868 -0.088 0.000 0.930 184 T HN 0.466 nan 8.240 nan 0.000 0.451 185 L N 2.404 123.580 121.223 -0.080 0.000 2.333 185 L HA 0.681 5.021 4.340 -0.000 0.000 0.263 185 L C 0.779 177.653 176.870 0.008 0.000 1.014 185 L CA -1.279 53.558 54.840 -0.004 0.000 0.820 185 L CB 2.373 44.473 42.059 0.069 0.000 1.352 185 L HN 0.866 nan 8.230 nan 0.000 0.421 186 S N -0.034 115.693 115.700 0.045 0.000 2.608 186 S HA 0.118 4.588 4.470 -0.000 0.000 0.261 186 S C 0.747 175.393 174.600 0.076 0.000 1.314 186 S CA -0.287 57.938 58.200 0.042 0.000 0.992 186 S CB 1.069 64.296 63.200 0.045 0.000 0.935 186 S HN 0.687 nan 8.310 nan 0.000 0.564 187 K N 1.038 121.477 120.400 0.064 0.000 2.211 187 K HA 0.159 4.479 4.320 -0.000 0.000 0.203 187 K C 1.861 178.542 176.600 0.136 0.000 1.050 187 K CA 1.420 57.768 56.287 0.103 0.000 0.945 187 K CB -1.189 31.349 32.500 0.064 0.000 0.732 187 K HN 0.609 nan 8.250 nan 0.000 0.451 188 A N 1.942 124.817 122.820 0.092 0.000 1.872 188 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 188 A C 1.673 179.305 177.584 0.081 0.000 1.187 188 A CA 1.612 53.689 52.037 0.068 0.000 0.614 188 A CB -0.587 18.438 19.000 0.041 0.000 0.826 188 A HN 0.343 nan 8.150 nan 0.000 0.442 189 D N -1.313 119.162 120.400 0.126 0.000 2.097 189 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 189 D C 1.745 178.233 176.300 0.314 0.000 0.989 189 D CA 1.764 55.880 54.000 0.192 0.000 0.827 189 D CB -0.549 40.387 40.800 0.226 0.000 0.966 189 D HN 0.658 nan 8.370 nan 0.000 0.456 190 Y N 1.753 122.172 120.300 0.198 0.000 2.224 190 Y HA -0.193 4.357 4.550 -0.000 0.000 0.289 190 Y C 2.140 178.184 175.900 0.241 0.000 1.146 190 Y CA 1.348 59.602 58.100 0.256 0.000 1.182 190 Y CB 0.273 38.768 38.460 0.058 0.000 0.983 190 Y HN -0.172 nan 8.280 nan 0.000 0.524 191 E N 0.703 120.940 120.200 0.061 0.000 2.216 191 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 191 E C 1.397 177.948 176.600 -0.081 0.000 0.988 191 E CA 1.225 57.592 56.400 -0.054 0.000 0.834 191 E CB -0.142 29.570 29.700 0.020 0.000 0.772 191 E HN 0.678 nan 8.360 nan 0.000 0.479 192 K N 0.155 120.483 120.400 -0.119 0.000 2.469 192 K HA 0.083 4.403 4.320 -0.000 0.000 0.201 192 K C 0.277 176.574 176.600 -0.505 0.000 1.028 192 K CA 0.191 56.310 56.287 -0.280 0.000 1.170 192 K CB 0.226 32.527 32.500 -0.330 0.000 0.874 192 K HN -0.068 nan 8.250 nan 0.000 0.507 193 H N -0.337 118.723 119.070 -0.017 0.000 2.960 193 H HA 0.298 4.854 4.556 -0.000 0.000 0.338 193 H C -0.492 174.790 175.328 -0.077 0.000 1.261 193 H CA -0.903 55.099 56.048 -0.076 0.000 1.136 193 H CB 2.143 31.832 29.762 -0.122 0.000 1.875 193 H HN 0.023 nan 8.280 nan 0.000 0.550 194 K N -0.029 120.356 120.400 -0.026 0.000 2.631 194 K HA 0.214 4.534 4.320 -0.000 0.000 0.200 194 K C -0.703 175.839 176.600 -0.098 0.000 1.481 194 K CA 0.282 56.573 56.287 0.006 0.000 1.087 194 K CB 1.053 33.560 32.500 0.011 0.000 1.502 194 K HN 0.168 nan 8.250 nan 0.000 0.560 195 V N 3.302 123.026 119.914 -0.317 0.000 2.368 195 V HA 0.306 4.426 4.120 -0.000 0.000 0.266 195 V C -1.144 174.569 176.094 -0.636 0.000 1.045 195 V CA -0.434 61.668 62.300 -0.331 0.000 0.899 195 V CB 0.232 31.924 31.823 -0.218 0.000 1.006 195 V HN 0.104 nan 8.190 nan 0.000 0.470 196 Y N 3.266 123.307 120.300 -0.432 0.000 2.356 196 Y HA 0.724 5.274 4.550 -0.000 0.000 0.334 196 Y C 0.408 176.138 175.900 -0.283 0.000 0.958 196 Y CA -0.404 57.442 58.100 -0.424 0.000 1.196 196 Y CB 1.790 39.743 38.460 -0.845 0.000 1.137 196 Y HN 0.713 nan 8.280 nan 0.000 0.485 197 A N 1.968 124.799 122.820 0.018 0.000 2.374 197 A HA 0.687 5.007 4.320 -0.000 0.000 0.317 197 A C -1.288 176.249 177.584 -0.079 0.000 1.094 197 A CA -0.715 51.308 52.037 -0.023 0.000 0.765 197 A CB 1.137 20.094 19.000 -0.072 0.000 1.268 197 A HN 0.836 nan 8.150 nan 0.000 0.438 198 c N 2.301 120.752 118.600 -0.249 0.000 2.321 198 c HA 0.608 5.178 4.570 -0.000 0.000 0.323 198 c C -0.199 173.685 174.090 -0.344 0.000 1.191 198 c CA -0.413 55.590 56.329 -0.542 0.000 1.455 198 c CB -0.683 41.437 42.510 -0.650 0.000 2.083 198 c HN 0.891 nan 8.230 nan 0.000 0.442 199 E N 4.282 124.302 120.200 -0.301 0.000 2.115 199 E HA 0.501 4.851 4.350 -0.000 0.000 0.282 199 E C -0.460 176.015 176.600 -0.208 0.000 0.987 199 E CA -0.283 55.994 56.400 -0.204 0.000 0.797 199 E CB 1.353 30.967 29.700 -0.143 0.000 1.086 199 E HN 0.743 nan 8.360 nan 0.000 0.397 200 V N 2.087 121.889 119.914 -0.187 0.000 2.417 200 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 200 V C -0.336 175.682 176.094 -0.127 0.000 1.024 200 V CA -0.490 61.703 62.300 -0.178 0.000 0.861 200 V CB 1.567 33.261 31.823 -0.215 0.000 0.985 200 V HN 0.528 nan 8.190 nan 0.000 0.436 201 T N 6.122 120.613 114.554 -0.104 0.000 2.771 201 T HA 0.551 4.901 4.350 -0.000 0.000 0.281 201 T C -0.721 173.964 174.700 -0.026 0.000 0.982 201 T CA -0.044 62.017 62.100 -0.066 0.000 0.978 201 T CB 0.177 69.005 68.868 -0.067 0.000 0.930 201 T HN 0.974 nan 8.240 nan 0.000 0.447 202 H N 1.793 120.786 119.070 -0.128 0.000 3.046 202 H HA 0.216 4.772 4.556 -0.000 0.000 0.363 202 H C 0.496 175.784 175.328 -0.066 0.000 1.203 202 H CA -0.482 55.492 56.048 -0.123 0.000 1.169 202 H CB 2.011 31.659 29.762 -0.191 0.000 1.851 202 H HN 0.633 nan 8.280 nan 0.000 0.546 203 Q N 2.111 121.560 119.800 -0.585 0.000 2.248 203 Q HA -0.090 4.250 4.340 -0.000 0.000 0.208 203 Q C 1.413 177.398 176.000 -0.025 0.000 0.984 203 Q CA 1.847 57.474 55.803 -0.293 0.000 0.875 203 Q CB -0.087 28.431 28.738 -0.366 0.000 0.910 203 Q HN 0.812 nan 8.270 nan 0.000 0.433 204 G N -0.413 108.544 108.800 0.262 0.000 2.712 204 G HA2 0.103 4.063 3.960 -0.000 0.000 0.212 204 G HA3 0.103 4.063 3.960 -0.000 0.000 0.212 204 G C 0.253 175.238 174.900 0.141 0.000 1.142 204 G CA -0.187 45.068 45.100 0.258 0.000 0.789 204 G HN 0.139 nan 8.290 nan 0.000 0.535 205 L N 1.599 122.890 121.223 0.114 0.000 2.287 205 L HA 0.222 4.562 4.340 -0.000 0.000 0.287 205 L C 1.610 178.488 176.870 0.013 0.000 1.022 205 L CA -0.577 54.287 54.840 0.040 0.000 0.814 205 L CB 1.994 44.062 42.059 0.015 0.000 1.217 205 L HN 0.151 nan 8.230 nan 0.000 0.420 206 S N 0.278 115.981 115.700 0.004 0.000 2.442 206 S HA -0.009 4.460 4.470 -0.000 0.000 0.236 206 S C 0.705 175.296 174.600 -0.015 0.000 1.007 206 S CA 0.180 58.377 58.200 -0.005 0.000 0.965 206 S CB -0.018 63.179 63.200 -0.004 0.000 0.773 206 S HN 0.548 nan 8.310 nan 0.000 0.504 207 S N 1.993 117.681 115.700 -0.020 0.000 2.546 207 S HA 0.524 4.994 4.470 -0.000 0.000 0.272 207 S C -2.953 171.625 174.600 -0.037 0.000 1.140 207 S CA -1.290 56.893 58.200 -0.028 0.000 0.920 207 S CB 1.968 65.150 63.200 -0.029 0.000 1.083 207 S HN 0.191 nan 8.310 nan 0.000 0.476 208 P HA 0.115 nan 4.420 nan 0.000 0.265 208 P C -0.942 176.317 177.300 -0.068 0.000 1.187 208 P CA -0.103 62.962 63.100 -0.059 0.000 0.766 208 P CB 0.364 32.027 31.700 -0.062 0.000 0.820 209 V N 3.029 122.891 119.914 -0.087 0.000 2.581 209 V HA 0.499 4.618 4.120 -0.000 0.000 0.303 209 V C 0.626 176.650 176.094 -0.117 0.000 1.041 209 V CA -0.325 61.917 62.300 -0.097 0.000 0.907 209 V CB 1.845 33.603 31.823 -0.108 0.000 0.994 209 V HN 0.798 nan 8.190 nan 0.000 0.442 210 T N 1.101 115.590 114.554 -0.108 0.000 2.824 210 T HA 0.749 5.099 4.350 -0.000 0.000 0.282 210 T C -0.820 173.815 174.700 -0.109 0.000 0.993 210 T CA -0.928 61.102 62.100 -0.116 0.000 0.967 210 T CB 1.904 70.715 68.868 -0.096 0.000 0.960 210 T HN 0.441 nan 8.240 nan 0.000 0.441 211 K N 1.913 122.240 120.400 -0.121 0.000 2.292 211 K HA 0.749 5.069 4.320 -0.000 0.000 0.257 211 K C -0.642 175.934 176.600 -0.040 0.000 0.940 211 K CA -0.305 55.931 56.287 -0.086 0.000 0.811 211 K CB 1.637 34.069 32.500 -0.113 0.000 1.120 211 K HN 0.984 nan 8.250 nan 0.000 0.428 212 S N 1.847 117.557 115.700 0.015 0.000 2.671 212 S HA 0.859 5.329 4.470 -0.000 0.000 0.277 212 S C -1.197 173.505 174.600 0.169 0.000 1.165 212 S CA -0.921 57.302 58.200 0.039 0.000 0.822 212 S CB 0.953 64.130 63.200 -0.038 0.000 1.150 212 S HN 0.559 nan 8.310 nan 0.000 0.479 213 F N -1.014 119.025 119.950 0.148 0.000 2.678 213 F HA 0.788 5.315 4.527 -0.000 0.000 0.308 213 F C -1.920 174.003 175.800 0.205 0.000 1.118 213 F CA -1.145 56.944 58.000 0.150 0.000 0.959 213 F CB 0.524 39.616 39.000 0.152 0.000 1.305 213 F HN 0.556 nan 8.300 nan 0.000 0.443 214 N N 1.257 120.221 118.700 0.440 0.000 2.430 214 N HA 0.436 5.176 4.740 -0.000 0.000 0.292 214 N C -1.175 174.635 175.510 0.500 0.000 1.051 214 N CA -1.102 52.143 53.050 0.324 0.000 0.917 214 N CB 1.431 40.020 38.487 0.170 0.000 1.164 214 N HN 0.788 nan 8.380 nan 0.000 0.484 215 R N 1.394 122.164 120.500 0.449 0.000 2.502 215 R HA 0.424 4.764 4.340 -0.000 0.000 0.292 215 R C 0.496 176.902 176.300 0.177 0.000 0.998 215 R CA 0.016 56.314 56.100 0.330 0.000 1.056 215 R CB -0.446 29.837 30.300 -0.029 0.000 0.939 215 R HN 0.663 nan 8.270 nan 0.000 0.411 216 G N 0.000 108.894 108.800 0.156 0.000 5.446 216 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 216 G CA 0.000 45.158 45.100 0.097 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925