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 1k9o_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVGL EGGDScQGDA GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcAPDNP GVYTKVcNYV DWIQDTIAAN XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXFX XXKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXL 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.126 176.117 0.015 0.000 1.063 16 I CA 0.000 61.304 61.300 0.006 0.000 1.566 16 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 17 V N 4.740 124.680 119.914 0.042 0.000 2.385 17 V HA 0.611 4.731 4.120 0.000 0.000 0.269 17 V C 1.195 177.313 176.094 0.040 0.000 1.043 17 V CA 0.654 62.979 62.300 0.042 0.000 0.906 17 V CB 0.870 32.726 31.823 0.055 0.000 0.995 17 V HN 1.141 nan 8.190 nan 0.000 0.467 18 G N 3.644 112.458 108.800 0.023 0.000 2.171 18 G HA2 -0.100 3.860 3.960 0.000 0.000 0.238 18 G HA3 -0.100 3.860 3.960 0.000 0.000 0.238 18 G C 0.345 175.259 174.900 0.023 0.000 1.039 18 G CA -0.019 45.091 45.100 0.017 0.000 0.759 18 G HN 1.261 nan 8.290 nan 0.000 0.501 19 G N -0.938 107.867 108.800 0.008 0.000 2.938 19 G HA2 0.918 4.878 3.960 0.000 0.000 0.258 19 G HA3 0.918 4.878 3.960 0.000 0.000 0.258 19 G C -0.247 174.678 174.900 0.041 0.000 1.356 19 G CA -0.425 44.668 45.100 -0.012 0.000 1.052 19 G HN 1.128 nan 8.290 nan 0.000 0.550 20 Y N -2.671 117.621 120.300 -0.014 0.000 2.686 20 Y HA 0.777 5.327 4.550 0.000 0.000 0.330 20 Y C -0.072 175.812 175.900 -0.027 0.000 1.082 20 Y CA -1.335 56.755 58.100 -0.016 0.000 1.158 20 Y CB 0.713 39.166 38.460 -0.012 0.000 1.333 20 Y HN 0.368 nan 8.280 nan 0.000 0.519 21 T N 1.996 116.660 114.554 0.182 0.000 2.767 21 T HA 0.358 4.708 4.350 0.000 0.000 0.288 21 T C -0.462 174.348 174.700 0.184 0.000 0.963 21 T CA -0.577 61.568 62.100 0.074 0.000 1.019 21 T CB -0.115 68.802 68.868 0.082 0.000 0.923 21 T HN 0.790 nan 8.240 nan 0.000 0.468 22 c N 4.332 122.952 118.600 0.035 0.000 2.676 22 c HA 0.193 4.763 4.570 0.000 0.000 0.416 22 c C 1.075 175.220 174.090 0.091 0.000 1.299 22 c CA -1.195 55.185 56.329 0.084 0.000 2.048 22 c CB -0.308 42.162 42.510 -0.068 0.000 2.713 22 c HN 0.693 nan 8.230 nan 0.000 0.624 23 Q N 1.232 121.077 119.800 0.076 0.000 2.392 23 Q HA 0.135 4.475 4.340 0.000 0.000 0.262 23 Q C -0.001 175.966 176.000 -0.055 0.000 1.003 23 Q CA 0.055 55.871 55.803 0.021 0.000 0.888 23 Q CB 0.403 29.147 28.738 0.010 0.000 1.260 23 Q HN 0.803 nan 8.270 nan 0.000 0.435 24 E N 2.298 122.400 120.200 -0.163 0.000 2.498 24 E HA -0.138 4.212 4.350 0.000 0.000 0.252 24 E C -0.238 176.255 176.600 -0.177 0.000 1.025 24 E CA 0.303 56.486 56.400 -0.361 0.000 0.938 24 E CB 0.041 29.402 29.700 -0.564 0.000 0.947 24 E HN 0.580 nan 8.360 nan 0.000 0.478 25 N N 2.016 120.637 118.700 -0.132 0.000 2.997 25 N HA -0.203 4.537 4.740 0.000 0.000 0.214 25 N C 0.801 176.277 175.510 -0.057 0.000 0.904 25 N CA 1.143 54.147 53.050 -0.076 0.000 1.021 25 N CB -1.627 36.824 38.487 -0.060 0.000 1.040 25 N HN 0.554 nan 8.380 nan 0.000 0.573 26 S N -0.597 115.069 115.700 -0.057 0.000 2.453 26 S HA 0.095 4.565 4.470 0.000 0.000 0.231 26 S C 0.942 175.501 174.600 -0.067 0.000 1.005 26 S CA 0.901 59.084 58.200 -0.028 0.000 0.949 26 S CB 0.284 63.487 63.200 0.005 0.000 0.774 26 S HN 0.118 nan 8.310 nan 0.000 0.510 27 V N 2.573 122.374 119.914 -0.189 0.000 2.361 27 V HA 0.347 4.467 4.120 0.000 0.000 0.252 27 V C -2.141 173.657 176.094 -0.492 0.000 0.986 27 V CA -1.358 60.642 62.300 -0.501 0.000 1.033 27 V CB 0.690 32.197 31.823 -0.526 0.000 1.282 27 V HN 0.163 nan 8.190 nan 0.000 0.514 28 P HA -0.120 nan 4.420 nan 0.000 0.219 28 P C 1.424 178.693 177.300 -0.052 0.000 1.150 28 P CA 1.126 64.171 63.100 -0.092 0.000 0.814 28 P CB -0.012 31.702 31.700 0.023 0.000 0.787 29 Y N -0.903 119.422 120.300 0.042 0.000 2.616 29 Y HA 0.112 4.662 4.550 -0.000 0.000 0.296 29 Y C 1.061 176.998 175.900 0.062 0.000 1.154 29 Y CA -0.525 57.604 58.100 0.047 0.000 1.325 29 Y CB -1.519 36.961 38.460 0.035 0.000 1.007 29 Y HN -0.097 nan 8.280 nan 0.000 0.542 30 Q N 2.582 122.264 119.800 -0.196 0.000 2.288 30 Q HA 0.430 4.770 4.340 0.000 0.000 0.258 30 Q C -0.414 175.668 176.000 0.138 0.000 0.957 30 Q CA -0.512 55.272 55.803 -0.032 0.000 0.919 30 Q CB 1.231 29.842 28.738 -0.212 0.000 1.185 30 Q HN 0.354 nan 8.270 nan 0.000 0.408 31 V N 0.888 120.913 119.914 0.185 0.000 3.103 31 V HA 0.870 4.990 4.120 0.000 0.000 0.318 31 V C -0.734 175.493 176.094 0.222 0.000 1.114 31 V CA -0.711 61.698 62.300 0.182 0.000 1.020 31 V CB 2.039 33.923 31.823 0.103 0.000 1.085 31 V HN 0.715 nan 8.190 nan 0.000 0.446 32 S N 1.689 117.453 115.700 0.107 0.000 2.519 32 S HA 0.683 5.153 4.470 0.000 0.000 0.309 32 S C -0.821 173.691 174.600 -0.146 0.000 1.100 32 S CA -0.742 57.490 58.200 0.054 0.000 1.059 32 S CB 0.649 63.810 63.200 -0.064 0.000 1.008 32 S HN 0.801 nan 8.310 nan 0.000 0.478 33 L N 4.683 125.666 121.223 -0.401 0.000 2.292 33 L HA 0.525 4.865 4.340 0.000 0.000 0.284 33 L C 0.366 176.867 176.870 -0.615 0.000 1.065 33 L CA -0.539 53.936 54.840 -0.608 0.000 0.806 33 L CB 1.091 42.500 42.059 -1.083 0.000 1.175 33 L HN 0.734 nan 8.230 nan 0.000 0.431 38 G N 0.657 109.403 108.800 -0.090 0.000 2.175 38 G HA2 -0.103 3.857 3.960 0.000 0.000 0.244 38 G HA3 -0.103 3.857 3.960 0.000 0.000 0.244 38 G C -0.167 174.836 174.900 0.172 0.000 0.982 38 G CA 0.656 45.775 45.100 0.030 0.000 0.641 38 G HN 2.223 nan 8.290 nan 0.000 0.527 39 Y N -2.507 117.793 120.300 -0.000 0.000 2.598 39 Y HA 0.600 5.150 4.550 -0.000 0.000 0.333 39 Y C -0.576 175.395 175.900 0.118 0.000 1.196 39 Y CA -1.168 56.954 58.100 0.036 0.000 1.145 39 Y CB 0.234 38.718 38.460 0.039 0.000 1.349 39 Y HN 0.383 nan 8.280 nan 0.000 0.469 40 H N 4.765 123.885 119.070 0.084 0.000 2.975 40 H HA 0.135 4.691 4.556 0.000 0.000 0.303 40 H C -0.419 174.997 175.328 0.146 0.000 1.023 40 H CA 1.234 57.264 56.048 -0.031 0.000 1.473 40 H CB 0.657 30.368 29.762 -0.085 0.000 1.498 40 H HN 0.869 nan 8.280 nan 0.000 0.549 41 F N 2.411 122.052 119.950 -0.516 0.000 2.667 41 F HA 0.355 4.882 4.527 0.000 0.000 0.288 41 F C -0.041 175.543 175.800 -0.361 0.000 1.086 41 F CA -0.519 57.304 58.000 -0.296 0.000 1.297 41 F CB 0.295 39.116 39.000 -0.298 0.000 1.059 41 F HN 0.284 nan 8.300 nan 0.000 0.624 42 c N 0.378 118.247 118.600 -1.219 0.000 3.340 42 c HA 0.846 5.416 4.570 0.000 0.000 0.333 42 c C 0.664 174.404 174.090 -0.582 0.000 1.464 42 c CA -0.367 55.526 56.329 -0.726 0.000 1.337 42 c CB 1.193 43.366 42.510 -0.563 0.000 1.740 42 c HN 0.677 nan 8.230 nan 0.000 0.450 43 G N -0.763 107.915 108.800 -0.204 0.000 3.075 43 G HA2 0.868 4.828 3.960 0.000 0.000 0.253 43 G HA3 0.868 4.828 3.960 0.000 0.000 0.253 43 G C -0.467 174.416 174.900 -0.028 0.000 1.353 43 G CA 0.035 45.136 45.100 0.002 0.000 1.051 43 G HN 1.512 nan 8.290 nan 0.000 0.553 44 G N -2.041 106.794 108.800 0.058 0.000 2.342 44 G HA2 0.526 4.486 3.960 0.000 0.000 0.297 44 G HA3 0.526 4.486 3.960 0.000 0.000 0.297 44 G C -1.489 173.485 174.900 0.124 0.000 1.313 44 G CA -0.130 45.007 45.100 0.062 0.000 0.830 44 G HN 1.090 nan 8.290 nan 0.000 0.506 45 S N -0.676 115.101 115.700 0.129 0.000 2.571 45 S HA 0.531 5.001 4.470 0.000 0.000 0.284 45 S C -0.995 173.695 174.600 0.150 0.000 1.128 45 S CA -0.509 57.797 58.200 0.178 0.000 0.970 45 S CB 1.780 65.075 63.200 0.158 0.000 1.039 45 S HN 0.822 nan 8.310 nan 0.000 0.485 46 L N 4.788 126.113 121.223 0.169 0.000 2.315 46 L HA 0.453 4.793 4.340 0.000 0.000 0.283 46 L C 0.697 177.643 176.870 0.127 0.000 1.089 46 L CA 0.115 55.041 54.840 0.144 0.000 0.833 46 L CB 0.132 42.273 42.059 0.137 0.000 1.170 46 L HN 0.827 nan 8.230 nan 0.000 0.442 47 I N 1.097 121.739 120.570 0.120 0.000 3.941 47 I HA 0.402 4.572 4.170 0.000 0.000 0.321 47 I C -0.215 175.947 176.117 0.076 0.000 1.284 47 I CA -0.190 61.157 61.300 0.079 0.000 1.226 47 I CB -0.111 37.921 38.000 0.054 0.000 1.045 47 I HN 0.692 nan 8.210 nan 0.000 0.420 48 N N -0.291 118.479 118.700 0.116 0.000 3.127 48 N HA 0.047 4.787 4.740 0.000 0.000 0.239 48 N C -0.343 175.245 175.510 0.130 0.000 1.407 48 N CA -0.223 52.895 53.050 0.114 0.000 0.891 48 N CB 0.457 39.011 38.487 0.111 0.000 1.447 48 N HN 0.076 nan 8.380 nan 0.000 0.507 49 D N -1.514 118.946 120.400 0.101 0.000 2.417 49 D HA -0.185 4.455 4.640 0.000 0.000 0.225 49 D C 0.524 176.863 176.300 0.065 0.000 0.983 49 D CA 1.236 55.282 54.000 0.076 0.000 0.949 49 D CB 0.199 41.031 40.800 0.054 0.000 0.879 49 D HN 0.638 nan 8.370 nan 0.000 0.520 50 Q N -1.676 118.185 119.800 0.101 0.000 1.985 50 Q HA 0.198 4.538 4.340 0.000 0.000 0.199 50 Q C -1.421 174.496 176.000 -0.138 0.000 0.776 50 Q CA -0.501 55.290 55.803 -0.021 0.000 0.988 50 Q CB 0.568 29.271 28.738 -0.057 0.000 1.224 50 Q HN 0.300 nan 8.270 nan 0.000 0.432 51 W N 0.302 121.603 121.300 0.002 0.000 2.830 51 W HA 0.527 5.186 4.660 -0.000 0.000 0.335 51 W C -0.871 175.653 176.519 0.008 0.000 1.043 51 W CA -0.574 56.769 57.345 -0.003 0.000 1.239 51 W CB 1.633 31.081 29.460 -0.021 0.000 1.378 51 W HN -0.245 nan 8.180 nan 0.000 0.456 52 V N 4.257 124.308 119.914 0.228 0.000 2.483 52 V HA 0.519 4.639 4.120 0.000 0.000 0.295 52 V C -0.579 175.619 176.094 0.174 0.000 1.035 52 V CA -1.050 61.343 62.300 0.155 0.000 0.896 52 V CB 1.701 33.572 31.823 0.080 0.000 0.986 52 V HN 0.294 nan 8.190 nan 0.000 0.447 53 V N 4.481 124.476 119.914 0.136 0.000 2.459 53 V HA 0.804 4.924 4.120 0.000 0.000 0.295 53 V C 0.056 176.198 176.094 0.080 0.000 1.029 53 V CA 0.465 62.835 62.300 0.117 0.000 0.874 53 V CB 2.008 33.891 31.823 0.099 0.000 0.985 53 V HN 1.044 nan 8.190 nan 0.000 0.438 54 S N 4.476 120.210 115.700 0.057 0.000 2.973 54 S HA 0.891 5.361 4.470 0.000 0.000 0.317 54 S C -0.528 174.054 174.600 -0.030 0.000 1.196 54 S CA 0.064 58.269 58.200 0.009 0.000 0.894 54 S CB 1.618 64.805 63.200 -0.021 0.000 1.292 54 S HN 1.306 nan 8.310 nan 0.000 0.614 55 A N 0.360 123.126 122.820 -0.090 0.000 2.303 55 A HA 0.785 5.105 4.320 0.000 0.000 0.317 55 A C 1.043 178.480 177.584 -0.245 0.000 1.149 55 A CA 0.097 52.043 52.037 -0.152 0.000 0.822 55 A CB 0.577 19.477 19.000 -0.166 0.000 1.131 55 A HN 1.345 nan 8.150 nan 0.000 0.493 56 A N 0.576 123.151 122.820 -0.410 0.000 2.014 56 A HA -0.078 4.242 4.320 0.000 0.000 0.218 56 A C 1.685 178.921 177.584 -0.581 0.000 1.163 56 A CA 1.536 53.174 52.037 -0.665 0.000 0.652 56 A CB -0.858 17.315 19.000 -1.378 0.000 0.808 56 A HN 1.056 nan 8.150 nan 0.000 0.449 57 H N -2.239 116.584 119.070 -0.412 0.000 2.556 57 H HA 0.028 4.584 4.556 -0.000 0.000 0.268 57 H C 0.803 176.201 175.328 0.117 0.000 0.996 57 H CA 1.090 57.162 56.048 0.040 0.000 1.157 57 H CB -0.509 29.400 29.762 0.244 0.000 1.355 57 H HN 0.360 nan 8.280 nan 0.000 0.597 58 c N 1.606 120.067 118.600 -0.232 0.000 2.559 58 c HA 0.111 4.681 4.570 0.000 0.000 0.300 58 c C 0.512 174.688 174.090 0.143 0.000 1.288 58 c CA -0.699 55.615 56.329 -0.026 0.000 1.699 58 c CB -2.579 39.862 42.510 -0.115 0.000 1.819 58 c HN 0.514 nan 8.230 nan 0.000 0.600 59 Y N 2.817 123.126 120.300 0.014 0.000 2.526 59 Y HA 0.313 4.863 4.550 -0.000 0.000 0.330 59 Y C 0.365 176.257 175.900 -0.013 0.000 1.156 59 Y CA 0.860 58.973 58.100 0.021 0.000 1.419 59 Y CB 0.092 38.566 38.460 0.024 0.000 1.250 59 Y HN 0.234 nan 8.280 nan 0.000 0.540 60 K N 3.187 123.060 120.400 -0.879 0.000 2.525 60 K HA 0.162 4.482 4.320 0.000 0.000 0.254 60 K C 0.371 176.473 176.600 -0.831 0.000 0.934 60 K CA -0.150 55.717 56.287 -0.699 0.000 0.802 60 K CB 2.026 34.173 32.500 -0.587 0.000 1.295 60 K HN 0.687 nan 8.250 nan 0.000 0.433 61 S N 1.393 116.794 115.700 -0.498 0.000 2.474 61 S HA -0.078 4.392 4.470 0.000 0.000 0.235 61 S C 0.778 175.265 174.600 -0.189 0.000 0.997 61 S CA 0.580 58.625 58.200 -0.259 0.000 0.949 61 S CB 0.060 63.227 63.200 -0.054 0.000 0.766 61 S HN 0.525 nan 8.310 nan 0.000 0.517 62 R N 0.476 120.847 120.500 -0.215 0.000 2.473 62 R HA 0.640 4.980 4.340 0.000 0.000 0.303 62 R C -1.999 174.200 176.300 -0.168 0.000 1.002 62 R CA -0.520 55.487 56.100 -0.155 0.000 0.884 62 R CB 0.818 31.044 30.300 -0.125 0.000 1.173 62 R HN 0.329 nan 8.270 nan 0.000 0.464 63 I N 3.194 123.697 120.570 -0.112 0.000 2.607 63 I HA 0.236 4.406 4.170 0.000 0.000 0.290 63 I C -0.662 175.426 176.117 -0.048 0.000 1.129 63 I CA -0.674 60.601 61.300 -0.041 0.000 1.042 63 I CB 2.629 40.633 38.000 0.007 0.000 1.242 63 I HN 0.441 nan 8.210 nan 0.000 0.421 64 Q N 5.867 125.637 119.800 -0.051 0.000 2.348 64 Q HA 0.489 4.829 4.340 0.000 0.000 0.265 64 Q C -1.485 174.465 176.000 -0.082 0.000 0.998 64 Q CA -0.689 55.071 55.803 -0.072 0.000 0.831 64 Q CB 2.073 30.744 28.738 -0.111 0.000 1.251 64 Q HN 0.530 nan 8.270 nan 0.000 0.456 65 V N 4.913 124.799 119.914 -0.047 0.000 2.508 65 V HA 0.292 4.412 4.120 0.000 0.000 0.281 65 V C 0.163 176.270 176.094 0.021 0.000 1.041 65 V CA -0.074 62.206 62.300 -0.033 0.000 1.016 65 V CB 0.831 32.644 31.823 -0.016 0.000 0.984 65 V HN 0.693 nan 8.190 nan 0.000 0.478 66 R N 5.087 125.592 120.500 0.009 0.000 2.272 66 R HA 0.580 4.920 4.340 0.000 0.000 0.323 66 R C -1.223 175.145 176.300 0.113 0.000 1.002 66 R CA -0.560 55.604 56.100 0.107 0.000 0.900 66 R CB 0.936 31.210 30.300 -0.043 0.000 1.151 66 R HN 0.509 nan 8.270 nan 0.000 0.507 70 E N 0.458 120.749 120.200 0.153 0.000 2.392 70 E HA 0.250 4.600 4.350 0.000 0.000 0.264 70 E C 0.346 177.182 176.600 0.393 0.000 1.024 70 E CA -0.062 56.437 56.400 0.165 0.000 0.903 70 E CB 1.413 31.054 29.700 -0.098 0.000 0.963 70 E HN 0.575 nan 8.360 nan 0.000 0.432 71 H N 2.906 122.111 119.070 0.225 0.000 2.074 71 H HA 0.152 4.708 4.556 0.000 0.000 0.198 71 H C -0.072 175.457 175.328 0.336 0.000 0.938 71 H CA -0.212 56.004 56.048 0.278 0.000 1.125 71 H CB 0.872 30.714 29.762 0.133 0.000 1.195 71 H HN 0.456 nan 8.280 nan 0.000 0.430 72 N N 1.427 120.128 118.700 0.003 0.000 2.469 72 N HA 0.115 4.855 4.740 0.000 0.000 0.253 72 N C 0.899 176.326 175.510 -0.139 0.000 0.970 72 N CA -0.344 52.646 53.050 -0.100 0.000 0.940 72 N CB 1.025 39.415 38.487 -0.160 0.000 1.128 72 N HN 0.250 nan 8.380 nan 0.000 0.503 73 I N 2.477 122.862 120.570 -0.308 0.000 2.252 73 I HA -0.178 3.992 4.170 0.000 0.000 0.245 73 I C 0.816 176.790 176.117 -0.238 0.000 1.102 73 I CA 1.051 62.059 61.300 -0.486 0.000 1.385 73 I CB -0.516 36.978 38.000 -0.843 0.000 1.064 73 I HN 0.650 nan 8.210 nan 0.000 0.414 74 N N 1.009 119.619 118.700 -0.150 0.000 2.623 74 N HA 0.116 4.856 4.740 0.000 0.000 0.263 74 N C -0.303 175.178 175.510 -0.049 0.000 1.218 74 N CA 0.220 53.221 53.050 -0.082 0.000 0.949 74 N CB 0.877 39.332 38.487 -0.053 0.000 1.270 74 N HN 0.091 nan 8.380 nan 0.000 0.507 75 V N 0.174 120.062 119.914 -0.042 0.000 3.088 75 V HA 0.222 4.342 4.120 0.000 0.000 0.272 75 V C -1.740 174.364 176.094 0.017 0.000 1.611 75 V CA -1.002 61.293 62.300 -0.009 0.000 0.990 75 V CB 2.298 34.115 31.823 -0.010 0.000 1.234 75 V HN 0.062 nan 8.190 nan 0.000 0.453 76 L N 4.304 125.551 121.223 0.039 0.000 2.255 76 L HA 0.580 4.920 4.340 0.000 0.000 0.289 76 L C 0.977 177.866 176.870 0.033 0.000 1.046 76 L CA 0.167 55.045 54.840 0.063 0.000 0.816 76 L CB 1.183 43.293 42.059 0.086 0.000 1.197 76 L HN 0.831 nan 8.230 nan 0.000 0.427 77 E N 3.385 123.604 120.200 0.033 0.000 2.478 77 E HA 0.135 4.485 4.350 0.000 0.000 0.194 77 E C 1.321 177.925 176.600 0.007 0.000 1.045 77 E CA 0.567 56.985 56.400 0.030 0.000 0.868 77 E CB 0.378 30.116 29.700 0.062 0.000 0.885 77 E HN 1.095 nan 8.360 nan 0.000 0.505 78 G N 2.020 110.807 108.800 -0.021 0.000 2.279 78 G HA2 -0.317 3.643 3.960 0.000 0.000 0.223 78 G HA3 -0.317 3.643 3.960 0.000 0.000 0.223 78 G C 0.807 175.662 174.900 -0.075 0.000 1.015 78 G CA 0.301 45.371 45.100 -0.050 0.000 0.621 78 G HN 0.439 nan 8.290 nan 0.000 0.506 79 N N 0.987 119.654 118.700 -0.055 0.000 2.336 79 N HA 0.151 4.891 4.740 0.000 0.000 0.189 79 N C 0.258 175.716 175.510 -0.086 0.000 1.113 79 N CA 0.361 53.376 53.050 -0.057 0.000 0.858 79 N CB 0.394 38.868 38.487 -0.020 0.000 0.970 79 N HN 0.477 nan 8.380 nan 0.000 0.471 80 E N 1.323 121.439 120.200 -0.140 0.000 2.410 80 E HA 0.137 4.487 4.350 0.000 0.000 0.255 80 E C -0.355 176.054 176.600 -0.319 0.000 1.194 80 E CA 0.294 56.580 56.400 -0.190 0.000 0.955 80 E CB 0.544 30.123 29.700 -0.202 0.000 0.988 80 E HN 0.166 nan 8.360 nan 0.000 0.461 81 Q N 1.107 120.776 119.800 -0.218 0.000 2.414 81 Q HA 0.277 4.617 4.340 0.000 0.000 0.256 81 Q C -1.292 174.737 176.000 0.048 0.000 0.974 81 Q CA -0.464 55.244 55.803 -0.158 0.000 0.723 81 Q CB 0.800 29.509 28.738 -0.049 0.000 1.281 81 Q HN 0.333 nan 8.270 nan 0.000 0.470 82 F N 1.954 121.886 119.950 -0.030 0.000 2.390 82 F HA 0.395 4.922 4.527 0.000 0.000 0.361 82 F C 0.253 176.031 175.800 -0.038 0.000 1.124 82 F CA -1.063 56.915 58.000 -0.038 0.000 1.149 82 F CB 0.673 39.650 39.000 -0.039 0.000 1.160 82 F HN 0.094 nan 8.300 nan 0.000 0.501 83 V N 3.476 123.477 119.914 0.145 0.000 2.769 83 V HA 0.345 4.466 4.120 0.000 0.000 0.312 83 V C -0.043 176.058 176.094 0.011 0.000 1.061 83 V CA -1.284 61.046 62.300 0.051 0.000 0.931 83 V CB 2.194 34.025 31.823 0.014 0.000 1.010 83 V HN 0.728 nan 8.190 nan 0.000 0.433 84 N N 1.967 120.659 118.700 -0.014 0.000 2.518 84 N HA 0.435 5.175 4.740 0.000 0.000 0.283 84 N C -0.160 175.310 175.510 -0.066 0.000 1.119 84 N CA -0.353 52.674 53.050 -0.038 0.000 0.983 84 N CB 1.648 40.113 38.487 -0.036 0.000 1.139 84 N HN 0.881 nan 8.380 nan 0.000 0.465 85 A N 2.904 125.681 122.820 -0.071 0.000 2.539 85 A HA 0.429 4.749 4.320 0.000 0.000 0.306 85 A C 1.066 178.593 177.584 -0.094 0.000 1.392 85 A CA -0.228 51.754 52.037 -0.092 0.000 1.060 85 A CB -0.095 18.862 19.000 -0.072 0.000 1.134 85 A HN 0.845 nan 8.150 nan 0.000 0.542 86 A N 3.395 126.139 122.820 -0.126 0.000 1.855 86 A HA 0.025 4.345 4.320 0.000 0.000 0.215 86 A C 1.147 178.675 177.584 -0.093 0.000 1.191 86 A CA 1.210 53.180 52.037 -0.110 0.000 0.613 86 A CB -0.058 18.857 19.000 -0.141 0.000 0.829 86 A HN 0.662 nan 8.150 nan 0.000 0.442 87 K N -0.600 119.715 120.400 -0.141 0.000 2.324 87 K HA 0.677 4.997 4.320 0.000 0.000 0.253 87 K C -1.610 174.973 176.600 -0.028 0.000 0.932 87 K CA -0.228 56.016 56.287 -0.071 0.000 0.799 87 K CB 2.070 34.517 32.500 -0.089 0.000 1.154 87 K HN 0.244 nan 8.250 nan 0.000 0.425 88 I N 4.760 125.382 120.570 0.087 0.000 2.466 88 I HA 0.317 4.487 4.170 0.000 0.000 0.279 88 I C -0.751 175.508 176.117 0.238 0.000 1.033 88 I CA -0.498 60.903 61.300 0.168 0.000 1.123 88 I CB 1.030 39.153 38.000 0.205 0.000 1.237 88 I HN 0.408 nan 8.210 nan 0.000 0.460 89 I N 6.605 127.321 120.570 0.243 0.000 2.337 89 I HA 0.297 4.467 4.170 0.000 0.000 0.285 89 I C 0.056 176.355 176.117 0.303 0.000 1.041 89 I CA -0.551 60.904 61.300 0.258 0.000 1.199 89 I CB 0.658 38.819 38.000 0.268 0.000 1.370 89 I HN 0.432 nan 8.210 nan 0.000 0.470 90 K N 4.226 124.758 120.400 0.220 0.000 2.154 90 K HA 0.277 4.597 4.320 0.000 0.000 0.264 90 K C 0.219 176.957 176.600 0.230 0.000 1.008 90 K CA -0.784 55.602 56.287 0.166 0.000 0.937 90 K CB 0.837 33.355 32.500 0.030 0.000 1.002 90 K HN 0.479 nan 8.250 nan 0.000 0.469 91 H N 2.534 121.593 119.070 -0.018 0.000 2.972 91 H HA -0.030 4.526 4.556 0.000 0.000 0.343 91 H C -1.767 173.514 175.328 -0.079 0.000 1.054 91 H CA -0.904 54.936 56.048 -0.346 0.000 1.412 91 H CB 1.025 30.428 29.762 -0.597 0.000 1.385 91 H HN 0.350 nan 8.280 nan 0.000 0.600 92 P HA -0.123 nan 4.420 nan 0.000 0.216 92 P C 0.064 177.340 177.300 -0.040 0.000 1.150 92 P CA 1.708 64.702 63.100 -0.176 0.000 0.843 92 P CB 0.204 31.759 31.700 -0.243 0.000 0.787 93 N N -1.662 117.070 118.700 0.052 0.000 2.295 93 N HA 0.089 4.829 4.740 0.000 0.000 0.221 93 N C -0.304 175.334 175.510 0.214 0.000 1.129 93 N CA -0.449 52.702 53.050 0.168 0.000 0.836 93 N CB -0.406 38.199 38.487 0.197 0.000 1.040 93 N HN 0.070 nan 8.380 nan 0.000 0.494 94 F N 2.052 122.052 119.950 0.083 0.000 2.506 94 F HA 0.157 4.684 4.527 -0.000 0.000 0.371 94 F C 0.148 175.959 175.800 0.018 0.000 1.078 94 F CA -1.058 56.968 58.000 0.044 0.000 1.195 94 F CB 0.282 39.304 39.000 0.037 0.000 1.099 94 F HN -0.012 nan 8.300 nan 0.000 0.548 95 D N 5.740 125.776 120.400 -0.607 0.000 2.233 95 D HA 0.229 4.869 4.640 0.000 0.000 0.240 95 D C 0.940 176.637 176.300 -1.005 0.000 1.074 95 D CA -0.320 53.300 54.000 -0.633 0.000 0.838 95 D CB 1.161 41.791 40.800 -0.285 0.000 1.124 95 D HN 0.602 nan 8.370 nan 0.000 0.475 96 R N 2.439 122.448 120.500 -0.818 0.000 2.189 96 R HA 0.003 4.343 4.340 0.000 0.000 0.218 96 R C 0.813 176.932 176.300 -0.301 0.000 1.074 96 R CA 0.634 56.408 56.100 -0.542 0.000 0.991 96 R CB 0.368 30.507 30.300 -0.267 0.000 0.883 96 R HN 0.337 nan 8.270 nan 0.000 0.457 97 K N -0.746 119.484 120.400 -0.284 0.000 2.354 97 K HA 0.077 4.397 4.320 0.000 0.000 0.194 97 K C 1.554 177.998 176.600 -0.261 0.000 1.038 97 K CA 0.800 56.949 56.287 -0.230 0.000 1.052 97 K CB 0.822 33.219 32.500 -0.173 0.000 0.861 97 K HN 0.235 nan 8.250 nan 0.000 0.535 98 T N -2.707 111.692 114.554 -0.259 0.000 2.955 98 T HA 0.229 4.579 4.350 0.000 0.000 0.251 98 T C 0.895 175.458 174.700 -0.228 0.000 1.002 98 T CA -0.227 61.729 62.100 -0.240 0.000 0.970 98 T CB 0.175 68.962 68.868 -0.135 0.000 1.091 98 T HN 0.088 nan 8.240 nan 0.000 0.495 99 L N 0.687 121.817 121.223 -0.154 0.000 4.140 99 L HA -0.152 4.188 4.340 0.000 0.000 0.406 99 L C -0.024 176.992 176.870 0.244 0.000 1.175 99 L CA 0.079 54.976 54.840 0.095 0.000 0.939 99 L CB -2.317 39.758 42.059 0.026 0.000 2.105 99 L HN 0.420 nan 8.230 nan 0.000 0.803 100 N N 1.355 120.136 118.700 0.134 0.000 2.525 100 N HA 0.249 4.989 4.740 0.000 0.000 0.271 100 N C 0.665 176.305 175.510 0.217 0.000 1.194 100 N CA 0.836 53.980 53.050 0.157 0.000 0.964 100 N CB 0.381 38.912 38.487 0.074 0.000 1.126 100 N HN 0.265 nan 8.380 nan 0.000 0.452 101 N N 0.168 118.975 118.700 0.178 0.000 2.754 101 N HA -0.219 4.521 4.740 0.000 0.000 0.248 101 N C -1.453 174.092 175.510 0.058 0.000 1.093 101 N CA 0.462 53.531 53.050 0.032 0.000 0.699 101 N CB -0.915 37.580 38.487 0.012 0.000 1.016 101 N HN 0.580 nan 8.380 nan 0.000 0.552 102 D N 1.267 121.735 120.400 0.114 0.000 2.688 102 D HA 0.318 4.958 4.640 0.000 0.000 0.228 102 D C -0.467 175.733 176.300 -0.168 0.000 1.116 102 D CA 0.172 54.190 54.000 0.030 0.000 1.023 102 D CB -0.045 40.907 40.800 0.253 0.000 1.100 102 D HN 0.473 nan 8.370 nan 0.000 0.487 103 I N 1.287 121.684 120.570 -0.288 0.000 2.656 103 I HA 0.410 4.580 4.170 0.000 0.000 0.292 103 I C -1.698 174.377 176.117 -0.070 0.000 1.144 103 I CA -0.919 60.245 61.300 -0.227 0.000 1.038 103 I CB 1.795 39.533 38.000 -0.436 0.000 1.244 103 I HN 0.021 nan 8.210 nan 0.000 0.420 104 M N 7.035 126.651 119.600 0.026 0.000 2.457 104 M HA 0.547 5.027 4.480 0.000 0.000 0.300 104 M C -2.124 174.289 176.300 0.189 0.000 1.141 104 M CA -0.746 54.631 55.300 0.129 0.000 0.901 104 M CB 1.985 34.614 32.600 0.049 0.000 1.687 104 M HN 0.482 nan 8.290 nan 0.000 0.449 105 L N 4.929 126.305 121.223 0.255 0.000 2.307 105 L HA 0.616 4.956 4.340 0.000 0.000 0.284 105 L C -0.967 176.089 176.870 0.310 0.000 1.023 105 L CA -0.062 54.953 54.840 0.291 0.000 0.810 105 L CB 1.782 43.990 42.059 0.248 0.000 1.231 105 L HN 0.621 nan 8.230 nan 0.000 0.423 106 I N 3.080 123.813 120.570 0.271 0.000 2.418 106 I HA 0.347 4.517 4.170 0.000 0.000 0.287 106 I C -0.305 175.669 176.117 -0.239 0.000 1.008 106 I CA -0.730 60.595 61.300 0.042 0.000 1.104 106 I CB 1.780 39.789 38.000 0.015 0.000 1.264 106 I HN 0.503 nan 8.210 nan 0.000 0.438 107 K N 7.354 127.365 120.400 -0.648 0.000 2.234 107 K HA 0.529 4.849 4.320 0.000 0.000 0.277 107 K C -0.868 175.398 176.600 -0.557 0.000 1.038 107 K CA -0.557 55.022 56.287 -1.181 0.000 0.888 107 K CB 0.927 32.517 32.500 -1.517 0.000 1.091 107 K HN 0.549 nan 8.250 nan 0.000 0.467 108 L N 3.763 124.725 121.223 -0.435 0.000 2.416 108 L HA 0.014 4.354 4.340 0.000 0.000 0.272 108 L C 1.699 178.446 176.870 -0.206 0.000 1.161 108 L CA -0.206 54.496 54.840 -0.230 0.000 0.845 108 L CB 1.237 43.211 42.059 -0.142 0.000 1.119 108 L HN 0.894 nan 8.230 nan 0.000 0.464 109 S N 0.525 116.143 115.700 -0.136 0.000 2.440 109 S HA -0.105 4.365 4.470 0.000 0.000 0.240 109 S C 0.607 175.157 174.600 -0.084 0.000 1.014 109 S CA 0.737 58.875 58.200 -0.103 0.000 0.980 109 S CB -0.368 62.792 63.200 -0.067 0.000 0.775 109 S HN 0.764 nan 8.310 nan 0.000 0.499 110 S N -0.524 115.130 115.700 -0.078 0.000 2.547 110 S HA 0.644 5.114 4.470 0.000 0.000 0.270 110 S C -3.558 171.013 174.600 -0.049 0.000 1.150 110 S CA -1.698 56.469 58.200 -0.055 0.000 0.850 110 S CB 1.227 64.406 63.200 -0.035 0.000 1.118 110 S HN -0.004 nan 8.310 nan 0.000 0.461 111 P HA 0.277 nan 4.420 nan 0.000 0.268 111 P C -0.227 177.067 177.300 -0.009 0.000 1.205 111 P CA -0.442 62.648 63.100 -0.015 0.000 0.771 111 P CB 0.403 32.103 31.700 -0.001 0.000 0.858 112 V N -0.127 119.788 119.914 0.001 0.000 2.713 112 V HA 0.534 4.654 4.120 0.000 0.000 0.307 112 V C 0.066 176.165 176.094 0.009 0.000 1.052 112 V CA -1.143 61.159 62.300 0.004 0.000 0.967 112 V CB 1.302 33.133 31.823 0.014 0.000 1.019 112 V HN 0.171 nan 8.190 nan 0.000 0.459 113 K N 3.176 123.577 120.400 0.002 0.000 2.368 113 K HA 0.490 4.810 4.320 0.000 0.000 0.282 113 K C -0.502 176.106 176.600 0.013 0.000 1.035 113 K CA 0.090 56.380 56.287 0.004 0.000 0.973 113 K CB 0.560 33.056 32.500 -0.006 0.000 0.957 113 K HN 0.719 nan 8.250 nan 0.000 0.474 114 L N 4.844 126.077 121.223 0.018 0.000 2.315 114 L HA 0.251 4.591 4.340 0.000 0.000 0.278 114 L C 0.337 177.218 176.870 0.020 0.000 1.088 114 L CA -0.293 54.562 54.840 0.025 0.000 0.899 114 L CB -0.091 41.987 42.059 0.032 0.000 1.277 114 L HN 0.711 nan 8.230 nan 0.000 0.431 115 N N 1.642 120.352 118.700 0.017 0.000 2.562 115 N HA 0.390 5.130 4.740 0.000 0.000 0.299 115 N C 0.824 176.343 175.510 0.015 0.000 1.344 115 N CA -0.415 52.641 53.050 0.011 0.000 0.914 115 N CB 0.660 39.148 38.487 0.003 0.000 1.101 115 N HN 0.456 nan 8.380 nan 0.000 0.527 116 A N -0.313 122.512 122.820 0.009 0.000 2.308 116 A HA 0.139 4.459 4.320 0.000 0.000 0.217 116 A C 1.571 179.158 177.584 0.004 0.000 1.216 116 A CA 0.054 52.096 52.037 0.009 0.000 0.864 116 A CB -0.087 18.914 19.000 0.001 0.000 0.902 116 A HN 0.448 nan 8.150 nan 0.000 0.499 117 R N -1.122 119.382 120.500 0.006 0.000 2.279 117 R HA 0.236 4.576 4.340 0.000 0.000 0.195 117 R C -0.707 175.605 176.300 0.020 0.000 0.905 117 R CA 0.433 56.536 56.100 0.005 0.000 1.044 117 R CB 0.806 31.108 30.300 0.003 0.000 1.056 117 R HN 0.221 nan 8.270 nan 0.000 0.535 118 V N 1.492 121.422 119.914 0.028 0.000 2.398 118 V HA 0.572 4.692 4.120 0.000 0.000 0.282 118 V C -0.571 175.557 176.094 0.057 0.000 1.014 118 V CA -0.769 61.557 62.300 0.044 0.000 0.838 118 V CB 1.251 33.097 31.823 0.038 0.000 1.018 118 V HN 0.213 nan 8.190 nan 0.000 0.432 119 A N 3.140 126.009 122.820 0.083 0.000 2.435 119 A HA 0.995 5.315 4.320 0.000 0.000 0.296 119 A C 0.055 177.723 177.584 0.140 0.000 1.147 119 A CA -0.464 51.634 52.037 0.102 0.000 0.775 119 A CB 1.985 21.052 19.000 0.112 0.000 1.340 119 A HN 0.819 nan 8.150 nan 0.000 0.427 120 T N -0.809 113.813 114.554 0.114 0.000 2.824 120 T HA 0.616 4.966 4.350 0.000 0.000 0.280 120 T C -0.078 174.663 174.700 0.068 0.000 0.995 120 T CA -0.499 61.663 62.100 0.103 0.000 1.009 120 T CB 0.611 69.522 68.868 0.071 0.000 0.955 120 T HN 1.061 nan 8.240 nan 0.000 0.452 121 V N 1.594 121.523 119.914 0.025 0.000 2.785 121 V HA 0.763 4.883 4.120 0.000 0.000 0.300 121 V C 0.903 176.953 176.094 -0.072 0.000 1.062 121 V CA -1.257 60.972 62.300 -0.118 0.000 1.029 121 V CB 0.435 32.059 31.823 -0.332 0.000 1.024 121 V HN 1.263 nan 8.190 nan 0.000 0.477 122 A N 3.550 126.318 122.820 -0.087 0.000 2.316 122 A HA 0.711 5.031 4.320 0.000 0.000 0.284 122 A C -0.160 177.390 177.584 -0.056 0.000 1.115 122 A CA -0.595 51.409 52.037 -0.054 0.000 0.812 122 A CB 0.213 19.185 19.000 -0.046 0.000 1.064 122 A HN 0.838 nan 8.150 nan 0.000 0.489 123 L N 1.698 122.902 121.223 -0.032 0.000 2.456 123 L HA 0.292 4.632 4.340 0.000 0.000 0.257 123 L C -2.030 174.830 176.870 -0.017 0.000 1.162 123 L CA -1.830 53.000 54.840 -0.018 0.000 0.808 123 L CB 0.404 42.462 42.059 -0.002 0.000 1.136 123 L HN 0.435 nan 8.230 nan 0.000 0.466 124 P HA 0.038 nan 4.420 nan 0.000 0.268 124 P C -0.807 176.489 177.300 -0.006 0.000 1.204 124 P CA -0.077 63.018 63.100 -0.008 0.000 0.768 124 P CB 0.858 32.560 31.700 0.003 0.000 0.842 128 c N 3.424 122.015 118.600 -0.015 0.000 2.227 128 c HA 0.778 5.348 4.570 0.000 0.000 0.333 128 c C 1.437 175.516 174.090 -0.019 0.000 1.145 128 c CA 0.244 56.563 56.329 -0.016 0.000 1.643 128 c CB -1.387 41.113 42.510 -0.017 0.000 2.185 128 c HN 1.082 nan 8.230 nan 0.000 0.497 129 A N 6.968 129.774 122.820 -0.024 0.000 2.561 129 A HA 0.407 4.727 4.320 0.000 0.000 0.234 129 A C -1.877 175.690 177.584 -0.029 0.000 1.055 129 A CA -0.280 51.740 52.037 -0.029 0.000 0.756 129 A CB -0.178 18.799 19.000 -0.038 0.000 0.986 129 A HN 0.676 nan 8.150 nan 0.000 0.505 133 G N 0.782 109.553 108.800 -0.049 0.000 2.195 133 G HA2 -0.065 3.895 3.960 0.000 0.000 0.224 133 G HA3 -0.065 3.895 3.960 0.000 0.000 0.224 133 G C 0.416 175.290 174.900 -0.043 0.000 0.990 133 G CA 0.427 45.501 45.100 -0.043 0.000 0.639 133 G HN 1.675 nan 8.290 nan 0.000 0.514 134 T N 3.078 117.603 114.554 -0.049 0.000 2.853 134 T HA 0.392 4.742 4.350 0.000 0.000 0.298 134 T C 0.339 175.006 174.700 -0.054 0.000 0.978 134 T CA 0.185 62.258 62.100 -0.045 0.000 1.152 134 T CB 1.171 70.010 68.868 -0.047 0.000 0.914 134 T HN 0.232 nan 8.240 nan 0.000 0.539 135 Q N 2.257 122.036 119.800 -0.035 0.000 2.286 135 Q HA 0.263 4.603 4.340 0.000 0.000 0.267 135 Q C -0.370 175.611 176.000 -0.032 0.000 1.028 135 Q CA 0.041 55.829 55.803 -0.026 0.000 0.901 135 Q CB 0.519 29.259 28.738 0.003 0.000 1.183 135 Q HN 0.733 nan 8.270 nan 0.000 0.392 136 c N 2.643 121.215 118.600 -0.046 0.000 2.779 136 c HA 0.647 5.217 4.570 0.000 0.000 0.314 136 c C -0.314 173.763 174.090 -0.021 0.000 1.231 136 c CA -1.020 55.276 56.329 -0.054 0.000 1.652 136 c CB 1.327 43.767 42.510 -0.118 0.000 2.198 136 c HN 0.770 nan 8.230 nan 0.000 0.483 137 L N 2.622 123.843 121.223 -0.003 0.000 2.305 137 L HA 0.718 5.058 4.340 0.000 0.000 0.284 137 L C -0.882 175.992 176.870 0.006 0.000 1.013 137 L CA 0.001 54.860 54.840 0.033 0.000 0.819 137 L CB 0.343 42.452 42.059 0.084 0.000 1.227 137 L HN 0.613 nan 8.230 nan 0.000 0.417 138 I N 4.724 125.284 120.570 -0.017 0.000 2.362 138 I HA 0.503 4.673 4.170 0.000 0.000 0.289 138 I C -0.207 175.885 176.117 -0.042 0.000 0.994 138 I CA -0.332 60.958 61.300 -0.017 0.000 1.158 138 I CB 1.740 39.729 38.000 -0.017 0.000 1.315 138 I HN 0.748 nan 8.210 nan 0.000 0.451 139 S N 3.925 119.602 115.700 -0.040 0.000 2.600 139 S HA 1.019 5.489 4.470 0.000 0.000 0.300 139 S C -0.337 174.171 174.600 -0.154 0.000 1.087 139 S CA -0.789 57.320 58.200 -0.152 0.000 0.965 139 S CB 2.610 65.678 63.200 -0.219 0.000 1.089 139 S HN 1.009 nan 8.310 nan 0.000 0.496 140 G N -0.481 108.140 108.800 -0.300 0.000 2.316 140 G HA2 0.378 4.338 3.960 0.000 0.000 0.296 140 G HA3 0.378 4.338 3.960 0.000 0.000 0.296 140 G C -1.279 173.407 174.900 -0.356 0.000 1.399 140 G CA -0.802 44.154 45.100 -0.239 0.000 0.833 140 G HN 0.631 nan 8.290 nan 0.000 0.565 141 W N 1.124 122.392 121.300 -0.052 0.000 3.123 141 W HA 0.364 5.024 4.660 0.000 0.000 0.383 141 W C 1.143 177.647 176.519 -0.025 0.000 1.102 141 W CA 0.020 57.257 57.345 -0.180 0.000 1.865 141 W CB 0.841 29.911 29.460 -0.650 0.000 1.111 141 W HN 0.823 nan 8.180 nan 0.000 0.621 142 G N 1.148 110.084 108.800 0.228 0.000 2.611 142 G HA2 -0.078 3.882 3.960 0.000 0.000 0.273 142 G HA3 -0.078 3.882 3.960 0.000 0.000 0.273 142 G C 0.063 175.041 174.900 0.130 0.000 1.305 142 G CA -0.383 44.842 45.100 0.208 0.000 1.010 142 G HN -0.085 nan 8.290 nan 0.000 0.509 143 N N -0.817 117.952 118.700 0.115 0.000 2.407 143 N HA 0.020 4.760 4.740 0.000 0.000 0.250 143 N C 1.533 177.078 175.510 0.058 0.000 1.236 143 N CA 0.775 53.873 53.050 0.081 0.000 0.879 143 N CB 0.963 39.493 38.487 0.072 0.000 1.088 143 N HN 0.465 nan 8.380 nan 0.000 0.450 144 T N -0.232 114.348 114.554 0.045 0.000 3.023 144 T HA 0.265 4.615 4.350 0.000 0.000 0.253 144 T C 0.745 175.464 174.700 0.031 0.000 1.038 144 T CA -0.040 62.078 62.100 0.031 0.000 0.962 144 T CB -0.014 68.867 68.868 0.022 0.000 1.018 144 T HN 0.250 nan 8.240 nan 0.000 0.521 145 L N 2.338 123.581 121.223 0.033 0.000 2.307 145 L HA 0.463 4.803 4.340 0.000 0.000 0.284 145 L C 1.448 178.336 176.870 0.031 0.000 1.023 145 L CA -0.773 54.084 54.840 0.029 0.000 0.810 145 L CB 1.912 43.986 42.059 0.025 0.000 1.231 145 L HN 0.164 nan 8.230 nan 0.000 0.423 146 S N -0.098 115.620 115.700 0.030 0.000 2.414 146 S HA -0.037 4.433 4.470 0.000 0.000 0.227 146 S C 0.858 175.471 174.600 0.020 0.000 1.022 146 S CA 0.080 58.298 58.200 0.031 0.000 0.958 146 S CB 0.153 63.377 63.200 0.039 0.000 0.797 146 S HN 0.505 nan 8.310 nan 0.000 0.493 147 S N 0.386 116.098 115.700 0.019 0.000 2.733 147 S HA 0.647 5.117 4.470 0.000 0.000 0.307 147 S C -0.034 174.574 174.600 0.014 0.000 1.127 147 S CA 0.163 58.372 58.200 0.014 0.000 1.097 147 S CB 0.385 63.595 63.200 0.017 0.000 1.003 147 S HN 1.216 nan 8.310 nan 0.000 0.477 148 G N 2.202 111.010 108.800 0.012 0.000 2.362 148 G HA2 0.091 4.051 3.960 0.000 0.000 0.517 148 G HA3 0.091 4.051 3.960 0.000 0.000 0.517 148 G C -1.740 173.171 174.900 0.018 0.000 1.256 148 G CA -0.300 44.808 45.100 0.013 0.000 1.027 148 G HN 1.223 nan 8.290 nan 0.000 0.491 149 V N 0.711 120.636 119.914 0.019 0.000 2.686 149 V HA 0.789 4.909 4.120 0.000 0.000 0.306 149 V C -0.489 175.621 176.094 0.027 0.000 1.065 149 V CA -0.622 61.693 62.300 0.025 0.000 0.894 149 V CB 2.062 33.899 31.823 0.023 0.000 1.004 149 V HN 1.171 nan 8.190 nan 0.000 0.424 150 N N 2.690 121.411 118.700 0.035 0.000 2.572 150 N HA 0.270 5.010 4.740 0.000 0.000 0.287 150 N C -1.114 174.425 175.510 0.049 0.000 1.136 150 N CA -0.417 52.654 53.050 0.035 0.000 0.900 150 N CB 1.649 40.153 38.487 0.029 0.000 1.484 150 N HN 0.691 nan 8.380 nan 0.000 0.526 151 E N 3.313 123.545 120.200 0.053 0.000 2.130 151 E HA 0.345 4.695 4.350 0.000 0.000 0.284 151 E C -2.243 174.398 176.600 0.068 0.000 1.018 151 E CA -1.558 54.886 56.400 0.074 0.000 0.817 151 E CB 0.892 30.637 29.700 0.076 0.000 1.078 151 E HN 0.452 nan 8.360 nan 0.000 0.396 152 P HA 0.078 nan 4.420 nan 0.000 0.275 152 P C 0.051 177.434 177.300 0.138 0.000 1.227 152 P CA -0.205 62.948 63.100 0.089 0.000 0.781 152 P CB 0.841 32.583 31.700 0.069 0.000 0.906 153 D N 0.965 121.415 120.400 0.083 0.000 2.120 153 D HA 0.021 4.661 4.640 0.000 0.000 0.202 153 D C 0.719 177.106 176.300 0.144 0.000 0.972 153 D CA 1.168 55.202 54.000 0.056 0.000 0.837 153 D CB -0.059 40.739 40.800 -0.005 0.000 0.989 153 D HN 0.265 nan 8.370 nan 0.000 0.469 154 L N 0.790 122.075 121.223 0.103 0.000 2.375 154 L HA 0.295 4.635 4.340 0.000 0.000 0.268 154 L C 0.046 176.948 176.870 0.053 0.000 1.058 154 L CA -1.225 53.672 54.840 0.094 0.000 0.803 154 L CB 1.154 43.158 42.059 -0.091 0.000 1.212 154 L HN -0.077 nan 8.230 nan 0.000 0.451 155 L N 1.973 123.126 121.223 -0.118 0.000 2.514 155 L HA 0.048 4.388 4.340 0.000 0.000 0.280 155 L C -0.160 176.439 176.870 -0.451 0.000 1.223 155 L CA 0.682 55.044 54.840 -0.796 0.000 0.864 155 L CB 0.171 41.718 42.059 -0.853 0.000 1.118 155 L HN 0.482 nan 8.230 nan 0.000 0.494 156 Q N 3.954 123.449 119.800 -0.508 0.000 2.274 156 Q HA 0.441 4.781 4.340 0.000 0.000 0.260 156 Q C -0.968 174.769 176.000 -0.439 0.000 0.974 156 Q CA -0.390 55.191 55.803 -0.369 0.000 0.876 156 Q CB 1.919 30.503 28.738 -0.257 0.000 1.297 156 Q HN 0.729 nan 8.270 nan 0.000 0.446 157 c N 1.652 119.876 118.600 -0.628 0.000 2.667 157 c HA 0.817 5.387 4.570 0.000 0.000 0.323 157 c C -0.715 172.930 174.090 -0.743 0.000 1.214 157 c CA -0.626 55.286 56.329 -0.696 0.000 1.721 157 c CB 1.686 43.703 42.510 -0.822 0.000 2.275 157 c HN 0.794 nan 8.230 nan 0.000 0.491 158 L N 2.122 123.147 121.223 -0.331 0.000 2.543 158 L HA 0.510 4.850 4.340 0.000 0.000 0.265 158 L C -1.642 175.285 176.870 0.094 0.000 0.945 158 L CA 0.117 54.921 54.840 -0.061 0.000 0.869 158 L CB 1.686 43.755 42.059 0.016 0.000 1.294 158 L HN 0.574 nan 8.230 nan 0.000 0.405 159 D N 4.898 125.440 120.400 0.236 0.000 2.347 159 D HA 0.670 5.310 4.640 0.000 0.000 0.235 159 D C -0.546 175.908 176.300 0.257 0.000 1.149 159 D CA 0.286 54.415 54.000 0.214 0.000 0.850 159 D CB 1.763 42.702 40.800 0.232 0.000 1.061 159 D HN 0.717 nan 8.370 nan 0.000 0.487 160 A N 3.768 126.641 122.820 0.088 0.000 2.398 160 A HA 0.671 4.991 4.320 0.000 0.000 0.301 160 A C -2.817 174.639 177.584 -0.214 0.000 1.041 160 A CA -1.493 50.476 52.037 -0.114 0.000 0.711 160 A CB 1.884 20.798 19.000 -0.142 0.000 1.240 160 A HN 0.197 nan 8.150 nan 0.000 0.420 161 P HA 0.442 nan 4.420 nan 0.000 0.279 161 P C -0.723 176.441 177.300 -0.226 0.000 1.252 161 P CA -0.396 62.573 63.100 -0.219 0.000 0.811 161 P CB 0.590 32.171 31.700 -0.198 0.000 1.035 162 L N 2.140 123.270 121.223 -0.155 0.000 2.319 162 L HA 0.268 4.608 4.340 0.000 0.000 0.280 162 L C 0.409 177.216 176.870 -0.106 0.000 1.099 162 L CA -0.332 54.428 54.840 -0.133 0.000 0.828 162 L CB -0.195 41.805 42.059 -0.098 0.000 1.150 162 L HN 0.197 nan 8.230 nan 0.000 0.442 163 L N 4.573 125.740 121.223 -0.092 0.000 2.399 163 L HA 0.417 4.757 4.340 0.000 0.000 0.266 163 L C -2.048 174.802 176.870 -0.033 0.000 1.114 163 L CA -1.997 52.805 54.840 -0.063 0.000 0.804 163 L CB 0.783 42.811 42.059 -0.052 0.000 1.146 163 L HN 0.326 nan 8.230 nan 0.000 0.451 164 P HA 0.000 nan 4.420 nan 0.000 0.268 164 P C -0.098 177.202 177.300 0.000 0.000 1.205 164 P CA -0.132 62.961 63.100 -0.011 0.000 0.771 164 P CB 0.612 32.307 31.700 -0.008 0.000 0.858 165 Q N 3.109 122.911 119.800 0.004 0.000 2.291 165 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 165 Q C 1.856 177.870 176.000 0.022 0.000 0.976 165 Q CA 1.929 57.742 55.803 0.016 0.000 0.875 165 Q CB -0.795 27.951 28.738 0.014 0.000 0.927 165 Q HN 0.559 nan 8.270 nan 0.000 0.450 166 A N 0.047 122.876 122.820 0.014 0.000 1.930 166 A HA -0.145 4.175 4.320 0.000 0.000 0.217 166 A C 1.548 179.141 177.584 0.014 0.000 1.175 166 A CA 1.651 53.697 52.037 0.014 0.000 0.627 166 A CB -0.290 18.714 19.000 0.007 0.000 0.815 166 A HN 0.344 nan 8.150 nan 0.000 0.443 167 D N -1.146 119.260 120.400 0.011 0.000 2.213 167 D HA -0.060 4.580 4.640 0.000 0.000 0.205 167 D C 1.875 178.187 176.300 0.019 0.000 0.961 167 D CA 0.914 54.917 54.000 0.006 0.000 0.853 167 D CB -0.626 40.174 40.800 0.000 0.000 0.967 167 D HN 0.421 nan 8.370 nan 0.000 0.496 168 c N 1.197 119.822 118.600 0.041 0.000 2.453 168 c HA -0.088 4.482 4.570 0.000 0.000 0.277 168 c C 2.403 176.573 174.090 0.133 0.000 1.262 168 c CA 0.878 57.260 56.329 0.088 0.000 1.718 168 c CB -0.740 41.810 42.510 0.066 0.000 2.031 168 c HN 0.308 nan 8.230 nan 0.000 0.480 169 E N 0.515 120.770 120.200 0.092 0.000 2.150 169 E HA -0.085 4.265 4.350 0.000 0.000 0.193 169 E C 2.286 178.930 176.600 0.073 0.000 0.985 169 E CA 1.154 57.616 56.400 0.102 0.000 0.814 169 E CB -0.228 29.514 29.700 0.070 0.000 0.752 169 E HN 0.745 nan 8.360 nan 0.000 0.466 170 A N 0.909 123.747 122.820 0.029 0.000 1.968 170 A HA -0.099 4.221 4.320 0.000 0.000 0.217 170 A C 2.255 179.801 177.584 -0.063 0.000 1.169 170 A CA 1.131 53.163 52.037 -0.009 0.000 0.638 170 A CB -0.140 18.851 19.000 -0.015 0.000 0.812 170 A HN 0.083 nan 8.150 nan 0.000 0.446 171 S N -1.708 113.928 115.700 -0.106 0.000 2.406 171 S HA 0.026 4.497 4.470 0.000 0.000 0.228 171 S C -0.287 173.945 174.600 -0.613 0.000 1.020 171 S CA 0.701 58.683 58.200 -0.363 0.000 0.965 171 S CB -0.238 62.721 63.200 -0.402 0.000 0.798 171 S HN 0.630 nan 8.310 nan 0.000 0.488 172 Y N 0.433 120.769 120.300 0.061 0.000 2.563 172 Y HA 0.378 4.928 4.550 0.000 0.000 0.351 172 Y C -3.098 172.860 175.900 0.096 0.000 1.087 172 Y CA -2.776 55.391 58.100 0.112 0.000 1.272 172 Y CB 0.276 38.881 38.460 0.241 0.000 1.095 172 Y HN -0.038 nan 8.280 nan 0.000 0.620 173 P HA 0.108 nan 4.420 nan 0.000 0.262 173 P C 1.046 178.410 177.300 0.106 0.000 1.199 173 P CA 1.592 64.753 63.100 0.102 0.000 0.763 173 P CB 0.725 32.454 31.700 0.049 0.000 0.790 174 G N 3.413 112.271 108.800 0.096 0.000 2.205 174 G HA2 -0.337 3.623 3.960 0.000 0.000 0.261 174 G HA3 -0.337 3.623 3.960 0.000 0.000 0.261 174 G C 0.953 175.908 174.900 0.092 0.000 0.980 174 G CA 0.284 45.429 45.100 0.075 0.000 0.632 174 G HN 0.538 nan 8.290 nan 0.000 0.533 175 K N -0.401 120.095 120.400 0.159 0.000 2.361 175 K HA 0.326 4.646 4.320 0.000 0.000 0.194 175 K C 0.739 177.506 176.600 0.278 0.000 1.032 175 K CA 0.143 56.548 56.287 0.198 0.000 1.048 175 K CB 0.624 33.296 32.500 0.286 0.000 0.842 175 K HN 0.342 nan 8.250 nan 0.000 0.526 176 I N 2.587 123.292 120.570 0.225 0.000 2.353 176 I HA 0.102 4.272 4.170 0.000 0.000 0.293 176 I C 0.780 176.969 176.117 0.121 0.000 0.992 176 I CA -0.139 61.269 61.300 0.180 0.000 1.268 176 I CB 1.057 39.143 38.000 0.144 0.000 1.387 176 I HN 0.066 nan 8.210 nan 0.000 0.478 177 T N 0.416 115.036 114.554 0.110 0.000 2.905 177 T HA 0.362 4.712 4.350 0.000 0.000 0.283 177 T C 0.492 175.222 174.700 0.051 0.000 1.031 177 T CA -0.620 61.523 62.100 0.072 0.000 1.002 177 T CB 1.647 70.557 68.868 0.070 0.000 1.200 177 T HN 0.397 nan 8.240 nan 0.000 0.560 178 D N 0.342 120.757 120.400 0.025 0.000 2.378 178 D HA 0.027 4.667 4.640 0.000 0.000 0.222 178 D C 1.114 177.410 176.300 -0.007 0.000 0.980 178 D CA 0.556 54.558 54.000 0.003 0.000 0.907 178 D CB -0.131 40.659 40.800 -0.017 0.000 0.899 178 D HN 0.426 nan 8.370 nan 0.000 0.527 179 N N -0.514 118.196 118.700 0.017 0.000 2.236 179 N HA 0.126 4.866 4.740 0.000 0.000 0.196 179 N C 0.205 175.778 175.510 0.105 0.000 1.114 179 N CA 0.144 53.217 53.050 0.038 0.000 0.859 179 N CB 0.681 39.209 38.487 0.068 0.000 0.982 179 N HN 0.246 nan 8.380 nan 0.000 0.493 180 M N 0.072 119.722 119.600 0.084 0.000 2.644 180 M HA 0.449 4.929 4.480 0.000 0.000 0.316 180 M C -0.739 175.586 176.300 0.041 0.000 1.200 180 M CA -0.786 54.559 55.300 0.074 0.000 0.944 180 M CB 3.251 35.896 32.600 0.075 0.000 1.691 180 M HN -0.335 nan 8.290 nan 0.000 0.471 181 V N 1.186 121.119 119.914 0.032 0.000 2.817 181 V HA 0.391 4.511 4.120 0.000 0.000 0.303 181 V C -1.500 174.624 176.094 0.050 0.000 1.151 181 V CA -0.640 61.677 62.300 0.028 0.000 0.929 181 V CB 1.809 33.646 31.823 0.022 0.000 1.030 181 V HN 1.030 nan 8.190 nan 0.000 0.427 182 c N 6.247 124.863 118.600 0.027 0.000 2.415 182 c HA 0.708 5.278 4.570 0.000 0.000 0.369 182 c C 0.142 174.249 174.090 0.029 0.000 1.279 182 c CA -0.518 55.845 56.329 0.057 0.000 1.886 182 c CB 0.289 42.830 42.510 0.050 0.000 2.468 182 c HN 0.653 nan 8.230 nan 0.000 0.553 183 V N 4.221 124.182 119.914 0.080 0.000 2.483 183 V HA 0.895 5.015 4.120 0.000 0.000 0.297 183 V C 0.605 176.653 176.094 -0.076 0.000 1.027 183 V CA 0.684 62.900 62.300 -0.141 0.000 0.855 183 V CB 0.930 32.440 31.823 -0.522 0.000 0.995 183 V HN 1.238 nan 8.190 nan 0.000 0.424 184 G N 3.273 111.910 108.800 -0.271 0.000 1.960 184 G HA2 -0.001 3.959 3.960 0.000 0.000 0.066 184 G HA3 -0.001 3.959 3.960 0.000 0.000 0.066 184 G C -0.017 174.428 174.900 -0.758 0.000 0.709 184 G CA 0.128 45.006 45.100 -0.370 0.000 1.109 184 G HN 0.460 nan 8.290 nan 0.000 0.343 185 L N 1.508 122.825 121.223 0.157 0.000 2.685 185 L HA 0.276 4.616 4.340 0.000 0.000 0.235 185 L C 2.246 179.179 176.870 0.104 0.000 1.070 185 L CA 0.923 55.821 54.840 0.098 0.000 0.888 185 L CB 0.225 42.316 42.059 0.053 0.000 1.203 185 L HN 0.632 nan 8.230 nan 0.000 0.499 186 E N 1.670 121.950 120.200 0.133 0.000 2.511 186 E HA 0.103 4.453 4.350 0.000 0.000 0.196 186 E C 0.921 177.577 176.600 0.093 0.000 1.066 186 E CA 0.816 57.271 56.400 0.092 0.000 0.871 186 E CB 0.105 29.848 29.700 0.071 0.000 0.863 186 E HN 0.323 nan 8.360 nan 0.000 0.520 187 G N 0.696 109.580 108.800 0.140 0.000 2.601 187 G HA2 -0.191 3.769 3.960 0.000 0.000 0.252 187 G HA3 -0.191 3.769 3.960 0.000 0.000 0.252 187 G C 0.809 175.764 174.900 0.091 0.000 1.294 187 G CA 0.782 45.960 45.100 0.131 0.000 0.912 187 G HN 1.143 nan 8.290 nan 0.000 0.574 188 G N -1.332 107.506 108.800 0.063 0.000 2.175 188 G HA2 0.345 4.305 3.960 0.000 0.000 0.244 188 G HA3 0.345 4.305 3.960 0.000 0.000 0.244 188 G C 0.390 175.302 174.900 0.020 0.000 0.982 188 G CA 1.568 46.676 45.100 0.014 0.000 0.641 188 G HN 2.820 nan 8.290 nan 0.000 0.527 189 D N -1.809 118.705 120.400 0.190 0.000 3.572 189 D HA 0.273 4.913 4.640 0.000 0.000 0.323 189 D C 0.201 176.589 176.300 0.146 0.000 1.089 189 D CA 0.898 55.012 54.000 0.190 0.000 0.733 189 D CB -0.801 40.093 40.800 0.158 0.000 1.506 189 D HN 1.106 nan 8.370 nan 0.000 0.549 190 S N -0.536 115.252 115.700 0.147 0.000 2.654 190 S HA 0.837 5.307 4.470 0.000 0.000 0.283 190 S C 0.119 174.762 174.600 0.072 0.000 1.180 190 S CA -0.222 58.047 58.200 0.115 0.000 1.021 190 S CB 1.843 65.130 63.200 0.144 0.000 1.018 190 S HN 0.851 nan 8.310 nan 0.000 0.532 191 c N 0.262 118.905 118.600 0.072 0.000 3.299 191 c HA 0.508 5.078 4.570 0.000 0.000 0.366 191 c C -1.128 173.016 174.090 0.090 0.000 3.078 191 c CA -0.525 55.846 56.329 0.070 0.000 1.335 191 c CB 0.968 43.518 42.510 0.067 0.000 3.510 191 c HN 0.939 nan 8.230 nan 0.000 0.476 192 Q N 0.846 120.703 119.800 0.095 0.000 2.262 192 Q HA 0.396 4.736 4.340 0.000 0.000 0.272 192 Q C 0.747 176.838 176.000 0.152 0.000 1.076 192 Q CA 1.136 57.011 55.803 0.120 0.000 0.905 192 Q CB 0.166 28.966 28.738 0.103 0.000 1.182 192 Q HN 1.369 nan 8.270 nan 0.000 0.390 193 G N 3.265 112.166 108.800 0.168 0.000 2.231 193 G HA2 -0.180 3.780 3.960 0.000 0.000 0.206 193 G HA3 -0.180 3.780 3.960 0.000 0.000 0.206 193 G C 0.309 175.341 174.900 0.220 0.000 0.996 193 G CA -0.032 45.192 45.100 0.207 0.000 0.645 193 G HN 0.546 nan 8.290 nan 0.000 0.498 194 D N 1.093 121.593 120.400 0.166 0.000 2.350 194 D HA 0.393 5.033 4.640 0.000 0.000 0.213 194 D C 1.702 178.062 176.300 0.099 0.000 1.031 194 D CA 0.792 54.878 54.000 0.143 0.000 0.861 194 D CB 0.211 41.081 40.800 0.116 0.000 0.926 194 D HN 0.803 nan 8.370 nan 0.000 0.520 195 A N 0.271 123.141 122.820 0.082 0.000 2.565 195 A HA 0.360 4.680 4.320 0.000 0.000 0.237 195 A C 1.647 179.210 177.584 -0.034 0.000 1.053 195 A CA 1.044 53.111 52.037 0.051 0.000 0.755 195 A CB -0.062 18.984 19.000 0.076 0.000 0.980 195 A HN 0.372 nan 8.150 nan 0.000 0.506 196 G N 1.589 110.378 108.800 -0.018 0.000 2.284 196 G HA2 -0.035 3.925 3.960 0.000 0.000 0.247 196 G HA3 -0.035 3.925 3.960 0.000 0.000 0.247 196 G C 1.137 176.059 174.900 0.037 0.000 1.012 196 G CA 0.555 45.637 45.100 -0.030 0.000 0.618 196 G HN 2.122 nan 8.290 nan 0.000 0.521 197 G N 0.859 109.701 108.800 0.070 0.000 2.664 197 G HA2 0.469 4.429 3.960 0.000 0.000 0.242 197 G HA3 0.469 4.429 3.960 0.000 0.000 0.242 197 G C -2.042 172.939 174.900 0.134 0.000 1.225 197 G CA -0.080 45.085 45.100 0.108 0.000 0.849 197 G HN 0.342 nan 8.290 nan 0.000 0.581 198 P HA 0.302 nan 4.420 nan 0.000 0.275 198 P C -0.425 176.933 177.300 0.097 0.000 1.228 198 P CA -0.342 62.851 63.100 0.155 0.000 0.786 198 P CB 1.432 33.334 31.700 0.338 0.000 0.927 199 V N 3.717 123.643 119.914 0.020 0.000 2.467 199 V HA 0.100 4.220 4.120 0.000 0.000 0.260 199 V C -0.258 175.785 176.094 -0.085 0.000 0.963 199 V CA -0.485 61.765 62.300 -0.083 0.000 0.856 199 V CB 1.408 33.095 31.823 -0.226 0.000 1.087 199 V HN 0.223 nan 8.190 nan 0.000 0.467 200 V N 2.664 122.544 119.914 -0.058 0.000 2.432 200 V HA 0.275 4.395 4.120 0.000 0.000 0.271 200 V C 0.208 176.259 176.094 -0.071 0.000 1.046 200 V CA -0.120 62.118 62.300 -0.103 0.000 0.945 200 V CB 1.049 32.763 31.823 -0.180 0.000 0.992 200 V HN 0.859 nan 8.190 nan 0.000 0.471 201 c N 5.314 123.866 118.600 -0.079 0.000 2.340 201 c HA 0.454 5.024 4.570 0.000 0.000 0.323 201 c C 0.572 174.631 174.090 -0.051 0.000 1.260 201 c CA -1.231 55.063 56.329 -0.059 0.000 1.464 201 c CB 0.113 42.584 42.510 -0.065 0.000 2.156 201 c HN 0.958 nan 8.230 nan 0.000 0.476 202 N N 1.996 120.675 118.700 -0.034 0.000 2.705 202 N HA -0.182 4.558 4.740 0.000 0.000 0.255 202 N C 1.063 176.550 175.510 -0.039 0.000 1.008 202 N CA 1.745 54.779 53.050 -0.028 0.000 0.742 202 N CB -1.202 37.271 38.487 -0.024 0.000 0.906 202 N HN 1.605 nan 8.380 nan 0.000 0.541 203 G N -1.350 107.419 108.800 -0.051 0.000 2.175 203 G HA2 -0.342 3.618 3.960 0.000 0.000 0.265 203 G HA3 -0.342 3.618 3.960 0.000 0.000 0.265 203 G C 0.029 174.865 174.900 -0.107 0.000 0.979 203 G CA 1.159 46.215 45.100 -0.074 0.000 0.663 203 G HN 0.643 nan 8.290 nan 0.000 0.533 210 Q N 1.411 121.180 119.800 -0.051 0.000 2.269 210 Q HA 0.384 4.724 4.340 0.000 0.000 0.201 210 Q C 0.736 176.730 176.000 -0.010 0.000 0.946 210 Q CA 0.972 56.756 55.803 -0.032 0.000 0.877 210 Q CB 0.988 29.692 28.738 -0.056 0.000 0.963 210 Q HN 0.723 nan 8.270 nan 0.000 0.472 211 G N -0.164 108.622 108.800 -0.023 0.000 2.694 211 G HA2 0.681 4.641 3.960 0.000 0.000 0.290 211 G HA3 0.681 4.641 3.960 0.000 0.000 0.290 211 G C -1.346 173.608 174.900 0.090 0.000 1.386 211 G CA -0.584 44.534 45.100 0.029 0.000 0.872 211 G HN 0.034 nan 8.290 nan 0.000 0.475 212 I N 0.765 121.447 120.570 0.187 0.000 2.512 212 I HA 0.210 4.380 4.170 0.000 0.000 0.287 212 I C -0.107 176.174 176.117 0.274 0.000 1.069 212 I CA -0.966 60.443 61.300 0.182 0.000 1.056 212 I CB 2.383 40.441 38.000 0.097 0.000 1.229 212 I HN 0.162 nan 8.210 nan 0.000 0.429 213 V N 5.274 125.358 119.914 0.284 0.000 2.539 213 V HA -0.053 4.067 4.120 0.000 0.000 0.300 213 V C 0.852 176.959 176.094 0.020 0.000 1.019 213 V CA 0.848 63.217 62.300 0.115 0.000 1.160 213 V CB 0.709 32.611 31.823 0.131 0.000 0.901 213 V HN 0.966 nan 8.190 nan 0.000 0.481 214 S N 4.987 120.606 115.700 -0.135 0.000 3.142 214 S HA 0.378 4.848 4.470 0.000 0.000 0.223 214 S C 0.050 174.751 174.600 0.168 0.000 0.939 214 S CA 0.152 58.415 58.200 0.104 0.000 0.826 214 S CB 0.524 63.786 63.200 0.104 0.000 0.823 214 S HN 0.899 nan 8.310 nan 0.000 0.612 215 W N -0.149 121.033 121.300 -0.197 0.000 2.871 215 W HA 0.608 5.269 4.660 0.000 0.000 0.416 215 W C -0.540 175.844 176.519 -0.224 0.000 1.108 215 W CA -0.397 56.834 57.345 -0.190 0.000 1.179 215 W CB 0.309 29.657 29.460 -0.186 0.000 1.479 215 W HN 0.717 nan 8.180 nan 0.000 0.598 216 G N -0.331 108.603 108.800 0.223 0.000 2.340 216 G HA2 0.340 4.300 3.960 0.000 0.000 0.300 216 G HA3 0.340 4.300 3.960 0.000 0.000 0.300 216 G C -2.607 172.520 174.900 0.379 0.000 1.488 216 G CA -0.915 44.229 45.100 0.075 0.000 0.878 216 G HN 0.927 nan 8.290 nan 0.000 0.618 220 c N 0.168 118.781 118.600 0.022 0.000 2.535 220 c HA 0.836 5.406 4.570 0.000 0.000 0.319 220 c C 0.602 174.738 174.090 0.076 0.000 1.171 220 c CA 0.421 56.784 56.329 0.058 0.000 1.394 220 c CB 0.251 42.788 42.510 0.046 0.000 1.990 220 c HN 2.509 nan 8.230 nan 0.000 0.466 221 A N 3.910 126.791 122.820 0.102 0.000 1.597 221 A HA -0.056 4.264 4.320 0.000 0.000 0.206 221 A C -3.140 174.506 177.584 0.104 0.000 1.281 221 A CA -0.020 52.082 52.037 0.109 0.000 0.662 221 A CB -1.154 17.897 19.000 0.085 0.000 1.153 221 A HN 0.532 nan 8.150 nan 0.000 0.200 222 P HA 0.651 nan 4.420 nan 0.000 0.304 222 P C 0.088 177.416 177.300 0.047 0.000 1.365 222 P CA 0.038 63.180 63.100 0.069 0.000 0.935 222 P CB 1.461 33.193 31.700 0.052 0.000 1.091 223 D N 0.234 120.648 120.400 0.024 0.000 3.028 223 D HA -0.142 4.498 4.640 0.000 0.000 0.207 223 D C -0.406 175.831 176.300 -0.105 0.000 1.100 223 D CA 1.096 55.072 54.000 -0.041 0.000 0.995 223 D CB -1.300 39.462 40.800 -0.063 0.000 1.108 223 D HN 0.464 nan 8.370 nan 0.000 0.421 224 N N 1.191 119.893 118.700 0.003 0.000 2.844 224 N HA 0.186 4.927 4.740 0.000 0.000 0.268 224 N C -2.522 173.120 175.510 0.220 0.000 1.574 224 N CA -0.708 52.384 53.050 0.069 0.000 0.838 224 N CB 1.918 40.561 38.487 0.260 0.000 1.177 224 N HN 0.155 nan 8.380 nan 0.000 0.495 225 P HA 0.073 nan 4.420 nan 0.000 0.272 225 P C 0.478 177.877 177.300 0.165 0.000 1.240 225 P CA -0.045 63.162 63.100 0.179 0.000 0.791 225 P CB 1.035 32.810 31.700 0.125 0.000 0.978 226 G N 0.193 109.057 108.800 0.106 0.000 2.380 226 G HA2 0.413 4.373 3.960 0.000 0.000 0.262 226 G HA3 0.413 4.373 3.960 0.000 0.000 0.262 226 G C -0.337 174.411 174.900 -0.252 0.000 1.243 226 G CA -0.421 44.612 45.100 -0.112 0.000 0.865 226 G HN 0.318 nan 8.290 nan 0.000 0.513 227 V N 2.631 122.114 119.914 -0.719 0.000 2.439 227 V HA 0.460 4.580 4.120 0.000 0.000 0.282 227 V C -0.622 175.020 176.094 -0.753 0.000 1.039 227 V CA -0.544 61.296 62.300 -0.766 0.000 0.913 227 V CB 0.382 31.256 31.823 -1.582 0.000 0.983 227 V HN 0.620 nan 8.190 nan 0.000 0.460 228 Y N 0.607 120.755 120.300 -0.253 0.000 2.602 228 Y HA 0.524 5.074 4.550 0.000 0.000 0.342 228 Y C 0.665 176.538 175.900 -0.044 0.000 1.029 228 Y CA -1.124 56.909 58.100 -0.112 0.000 1.080 228 Y CB 1.586 40.006 38.460 -0.067 0.000 1.284 228 Y HN 0.501 nan 8.280 nan 0.000 0.485 229 T N 1.706 116.366 114.554 0.176 0.000 2.761 229 T HA 0.133 4.483 4.350 0.000 0.000 0.296 229 T C -0.085 174.719 174.700 0.173 0.000 0.934 229 T CA -0.718 61.480 62.100 0.163 0.000 1.091 229 T CB 0.112 69.047 68.868 0.110 0.000 0.896 229 T HN 0.356 nan 8.240 nan 0.000 0.515 230 K N 3.963 124.467 120.400 0.173 0.000 2.228 230 K HA 0.153 4.473 4.320 0.000 0.000 0.284 230 K C 1.019 177.733 176.600 0.191 0.000 1.088 230 K CA -0.297 56.065 56.287 0.125 0.000 0.941 230 K CB -0.083 32.458 32.500 0.068 0.000 1.158 230 K HN 0.396 nan 8.250 nan 0.000 0.438 231 V N 3.528 123.550 119.914 0.180 0.000 2.568 231 V HA -0.314 3.806 4.120 0.000 0.000 0.253 231 V C 2.212 178.415 176.094 0.181 0.000 1.072 231 V CA 1.708 64.149 62.300 0.236 0.000 1.084 231 V CB -1.114 30.792 31.823 0.138 0.000 0.676 231 V HN 0.994 nan 8.190 nan 0.000 0.469 232 c N 0.052 118.700 118.600 0.079 0.000 2.443 232 c HA -0.007 4.563 4.570 0.000 0.000 0.290 232 c C 1.896 175.975 174.090 -0.017 0.000 1.476 232 c CA 0.374 56.721 56.329 0.030 0.000 1.772 232 c CB -1.739 40.774 42.510 0.004 0.000 1.714 232 c HN 0.575 nan 8.230 nan 0.000 0.562 233 N N -0.652 117.993 118.700 -0.092 0.000 2.280 233 N HA 0.153 4.893 4.740 0.000 0.000 0.192 233 N C 0.281 175.513 175.510 -0.464 0.000 1.109 233 N CA 0.492 53.359 53.050 -0.305 0.000 0.855 233 N CB -0.122 38.089 38.487 -0.460 0.000 0.974 233 N HN 0.735 nan 8.380 nan 0.000 0.482 234 Y N -1.183 119.166 120.300 0.081 0.000 2.588 234 Y HA 0.266 4.816 4.550 0.000 0.000 0.247 234 Y C 1.756 177.786 175.900 0.218 0.000 1.157 234 Y CA -0.278 57.936 58.100 0.191 0.000 1.215 234 Y CB 0.228 38.826 38.460 0.230 0.000 1.245 234 Y HN -0.222 nan 8.280 nan 0.000 0.534 235 V N 0.288 120.329 119.914 0.212 0.000 2.252 235 V HA -0.332 3.788 4.120 0.000 0.000 0.249 235 V C 1.898 178.055 176.094 0.106 0.000 1.056 235 V CA 2.402 64.779 62.300 0.129 0.000 1.022 235 V CB -0.252 31.609 31.823 0.064 0.000 0.641 235 V HN 0.412 nan 8.190 nan 0.000 0.445 236 D N -1.535 118.934 120.400 0.115 0.000 2.117 236 D HA -0.225 4.415 4.640 0.000 0.000 0.197 236 D C 1.809 178.182 176.300 0.122 0.000 0.987 236 D CA 1.684 55.738 54.000 0.091 0.000 0.829 236 D CB -0.181 40.677 40.800 0.096 0.000 0.961 236 D HN 0.665 nan 8.370 nan 0.000 0.460 237 W N 1.862 123.204 121.300 0.071 0.000 2.355 237 W HA -0.088 4.572 4.660 -0.000 0.000 0.309 237 W C 2.165 178.709 176.519 0.041 0.000 1.206 237 W CA 0.976 58.380 57.345 0.098 0.000 1.284 237 W CB -0.448 29.162 29.460 0.250 0.000 1.145 237 W HN -0.141 nan 8.180 nan 0.000 0.502 238 I N 0.387 120.935 120.570 -0.036 0.000 2.226 238 I HA -0.348 3.822 4.170 0.000 0.000 0.245 238 I C 2.429 178.322 176.117 -0.375 0.000 1.100 238 I CA 1.606 62.727 61.300 -0.298 0.000 1.374 238 I CB -0.756 37.216 38.000 -0.045 0.000 1.057 238 I HN 0.104 nan 8.210 nan 0.000 0.413 239 Q N 0.434 120.106 119.800 -0.214 0.000 2.079 239 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 239 Q C 1.778 177.628 176.000 -0.250 0.000 0.974 239 Q CA 1.410 57.086 55.803 -0.212 0.000 0.840 239 Q CB -0.057 28.616 28.738 -0.109 0.000 0.898 239 Q HN 0.459 nan 8.270 nan 0.000 0.430 240 D N -0.203 120.062 120.400 -0.225 0.000 2.117 240 D HA -0.096 4.544 4.640 0.000 0.000 0.198 240 D C 1.851 177.978 176.300 -0.288 0.000 0.982 240 D CA 1.396 55.276 54.000 -0.200 0.000 0.828 240 D CB -0.240 40.495 40.800 -0.109 0.000 0.967 240 D HN 0.169 nan 8.370 nan 0.000 0.464 241 T N 1.154 115.418 114.554 -0.482 0.000 2.701 241 T HA -0.044 4.306 4.350 0.000 0.000 0.263 241 T C 2.266 176.654 174.700 -0.521 0.000 1.040 241 T CA 0.507 62.292 62.100 -0.525 0.000 1.147 241 T CB -0.198 68.154 68.868 -0.861 0.000 0.865 241 T HN 0.119 nan 8.240 nan 0.000 0.426 242 I N 1.449 121.547 120.570 -0.785 0.000 2.127 242 I HA -0.226 3.944 4.170 0.000 0.000 0.241 242 I C 2.977 178.823 176.117 -0.453 0.000 1.075 242 I CA 1.316 61.980 61.300 -1.060 0.000 1.334 242 I CB -0.542 36.707 38.000 -1.251 0.000 1.040 242 I HN 0.208 nan 8.210 nan 0.000 0.405 243 A N 0.484 123.111 122.820 -0.321 0.000 1.978 243 A HA -0.183 4.137 4.320 0.000 0.000 0.220 243 A C 2.409 179.940 177.584 -0.088 0.000 1.170 243 A CA 2.044 53.987 52.037 -0.158 0.000 0.636 243 A CB -0.678 18.240 19.000 -0.136 0.000 0.810 243 A HN 0.498 nan 8.150 nan 0.000 0.448 244 A N -1.208 121.549 122.820 -0.104 0.000 2.030 244 A HA 0.131 4.451 4.320 0.000 0.000 0.215 244 A C 1.201 178.789 177.584 0.007 0.000 1.164 244 A CA 0.353 52.362 52.037 -0.046 0.000 0.697 244 A CB -0.080 18.886 19.000 -0.058 0.000 0.827 244 A HN 0.543 nan 8.150 nan 0.000 0.457 1221 L N 0.000 121.296 121.223 0.122 0.000 2.949 1221 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1221 L CA 0.000 54.915 54.840 0.125 0.000 0.813 1221 L CB 0.000 42.163 42.059 0.173 0.000 0.961 1221 L HN 0.000 nan 8.230 nan 0.000 0.502