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 1y3x_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 0.000 176.116 176.117 -0.001 0.000 1.063 16 I CA 0.000 61.303 61.300 0.004 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 17 V N 4.362 124.285 119.914 0.015 0.000 2.439 17 V HA 0.694 4.849 4.120 0.059 0.000 0.282 17 V C 1.142 177.240 176.094 0.007 0.000 1.039 17 V CA 0.637 62.942 62.300 0.007 0.000 0.913 17 V CB 1.242 33.074 31.823 0.014 0.000 0.983 17 V HN 1.146 nan 8.190 nan 0.000 0.460 18 G N 3.548 112.345 108.800 -0.004 0.000 2.136 18 G HA2 -0.141 3.854 3.960 0.059 0.000 0.242 18 G HA3 -0.141 3.854 3.960 0.059 0.000 0.242 18 G C 0.452 175.359 174.900 0.012 0.000 0.989 18 G CA 0.135 45.229 45.100 -0.010 0.000 0.682 18 G HN 1.282 nan 8.290 nan 0.000 0.522 19 G N -0.738 108.068 108.800 0.011 0.000 2.606 19 G HA2 0.868 4.863 3.960 0.059 0.000 0.262 19 G HA3 0.868 4.863 3.960 0.059 0.000 0.262 19 G C -0.369 174.580 174.900 0.082 0.000 1.394 19 G CA -0.406 44.700 45.100 0.010 0.000 1.044 19 G HN 1.303 nan 8.290 nan 0.000 0.553 20 Y N -3.172 117.111 120.300 -0.028 0.000 2.581 20 Y HA 0.663 5.250 4.550 0.061 0.000 0.345 20 Y C -0.070 175.806 175.900 -0.040 0.000 1.036 20 Y CA -1.413 56.670 58.100 -0.029 0.000 1.042 20 Y CB 0.572 39.018 38.460 -0.024 0.000 1.289 20 Y HN 0.417 nan 8.280 nan 0.000 0.471 21 T N 1.762 116.378 114.554 0.105 0.000 2.829 21 T HA 0.022 4.407 4.350 0.059 0.000 0.293 21 T C 0.853 175.596 174.700 0.070 0.000 0.970 21 T CA -0.050 62.066 62.100 0.028 0.000 1.168 21 T CB 0.090 68.992 68.868 0.057 0.000 0.911 21 T HN 0.923 nan 8.240 nan 0.000 0.535 22 c N 2.730 121.275 118.600 -0.092 0.000 2.429 22 c HA 0.337 4.942 4.570 0.059 0.000 0.277 22 c C 1.697 175.813 174.090 0.044 0.000 1.262 22 c CA 0.442 56.741 56.329 -0.051 0.000 1.733 22 c CB -1.617 40.790 42.510 -0.171 0.000 2.010 22 c HN 1.252 nan 8.230 nan 0.000 0.483 23 G N -0.493 108.315 108.800 0.014 0.000 3.069 23 G HA2 0.404 4.399 3.960 0.059 0.000 0.686 23 G HA3 0.404 4.399 3.960 0.059 0.000 0.686 23 G C -0.455 174.447 174.900 0.004 0.000 1.161 23 G CA -0.492 44.620 45.100 0.021 0.000 0.804 23 G HN 1.007 nan 8.290 nan 0.000 0.608 24 A N 1.734 124.564 122.820 0.017 0.000 2.566 24 A HA 0.511 4.867 4.320 0.059 0.000 0.245 24 A C 1.398 178.988 177.584 0.010 0.000 1.056 24 A CA 1.328 53.379 52.037 0.023 0.000 0.757 24 A CB -0.537 18.483 19.000 0.033 0.000 0.979 24 A HN 2.199 nan 8.150 nan 0.000 0.508 25 N N 0.144 118.846 118.700 0.004 0.000 2.782 25 N HA -0.224 4.551 4.740 0.059 0.000 0.251 25 N C 0.745 176.237 175.510 -0.030 0.000 1.101 25 N CA 1.210 54.256 53.050 -0.008 0.000 0.764 25 N CB -1.646 36.848 38.487 0.012 0.000 1.122 25 N HN 0.956 nan 8.380 nan 0.000 0.561 26 T N -3.906 110.621 114.554 -0.044 0.000 3.113 26 T HA 0.200 4.585 4.350 0.059 0.000 0.256 26 T C 0.576 175.220 174.700 -0.094 0.000 1.131 26 T CA 0.488 62.564 62.100 -0.039 0.000 1.074 26 T CB 0.430 69.290 68.868 -0.013 0.000 0.944 26 T HN 0.066 nan 8.240 nan 0.000 0.516 27 V N 3.078 122.874 119.914 -0.196 0.000 2.384 27 V HA 0.297 4.452 4.120 0.059 0.000 0.257 27 V C -1.853 173.927 176.094 -0.524 0.000 0.969 27 V CA -1.550 60.481 62.300 -0.449 0.000 0.910 27 V CB 1.224 32.746 31.823 -0.502 0.000 1.150 27 V HN 0.140 nan 8.190 nan 0.000 0.481 28 P HA -0.101 nan 4.420 nan 0.000 0.230 28 P C 0.977 178.248 177.300 -0.048 0.000 1.158 28 P CA 1.012 64.046 63.100 -0.110 0.000 0.769 28 P CB 0.012 31.722 31.700 0.016 0.000 0.807 29 Y N -1.491 118.835 120.300 0.042 0.000 2.466 29 Y HA 0.385 4.975 4.550 0.067 0.000 0.272 29 Y C 1.105 177.042 175.900 0.061 0.000 1.169 29 Y CA -1.102 57.029 58.100 0.051 0.000 1.285 29 Y CB -1.241 37.244 38.460 0.043 0.000 1.078 29 Y HN -0.147 nan 8.280 nan 0.000 0.523 30 Q N 2.740 122.434 119.800 -0.177 0.000 2.304 30 Q HA 0.426 4.801 4.340 0.059 0.000 0.260 30 Q C -0.472 175.612 176.000 0.141 0.000 0.965 30 Q CA -0.472 55.318 55.803 -0.022 0.000 0.898 30 Q CB 1.273 29.889 28.738 -0.202 0.000 1.196 30 Q HN 0.345 nan 8.270 nan 0.000 0.402 31 V N 0.956 120.990 119.914 0.199 0.000 2.960 31 V HA 0.836 4.991 4.120 0.059 0.000 0.315 31 V C -0.686 175.566 176.094 0.263 0.000 1.087 31 V CA -0.655 61.760 62.300 0.193 0.000 0.982 31 V CB 1.974 33.856 31.823 0.099 0.000 1.039 31 V HN 0.761 nan 8.190 nan 0.000 0.437 32 S N 3.597 119.356 115.700 0.097 0.000 2.449 32 S HA 0.695 5.200 4.470 0.059 0.000 0.310 32 S C -0.669 173.799 174.600 -0.221 0.000 1.096 32 S CA -0.750 57.418 58.200 -0.053 0.000 1.095 32 S CB 0.605 63.558 63.200 -0.412 0.000 1.007 32 S HN 0.803 nan 8.310 nan 0.000 0.474 33 L N 5.392 126.369 121.223 -0.410 0.000 2.264 33 L HA 0.529 4.904 4.340 0.059 0.000 0.289 33 L C 0.639 177.037 176.870 -0.786 0.000 1.044 33 L CA -0.649 53.809 54.840 -0.638 0.000 0.807 33 L CB 0.832 42.322 42.059 -0.948 0.000 1.192 33 L HN 0.688 nan 8.230 nan 0.000 0.425 38 G N 0.580 109.288 108.800 -0.152 0.000 2.176 38 G HA2 -0.102 3.893 3.960 0.059 0.000 0.232 38 G HA3 -0.102 3.893 3.960 0.059 0.000 0.232 38 G C -0.186 174.808 174.900 0.157 0.000 0.986 38 G CA 0.757 45.869 45.100 0.020 0.000 0.643 38 G HN 2.085 nan 8.290 nan 0.000 0.522 39 Y N -2.670 117.603 120.300 -0.043 0.000 2.687 39 Y HA 0.665 5.245 4.550 0.050 0.000 0.338 39 Y C -0.520 175.376 175.900 -0.007 0.000 1.189 39 Y CA -1.471 56.604 58.100 -0.042 0.000 1.097 39 Y CB 0.075 38.509 38.460 -0.044 0.000 1.342 39 Y HN 0.513 nan 8.280 nan 0.000 0.461 40 H N 2.616 121.648 119.070 -0.062 0.000 2.848 40 H HA 0.366 4.969 4.556 0.079 0.000 0.317 40 H C -0.110 175.210 175.328 -0.012 0.000 1.046 40 H CA 0.324 56.260 56.048 -0.187 0.000 1.470 40 H CB 0.571 30.184 29.762 -0.249 0.000 1.483 40 H HN 0.672 nan 8.280 nan 0.000 0.548 41 F N 1.106 120.618 119.950 -0.731 0.000 2.831 41 F HA 0.448 5.011 4.527 0.060 0.000 0.334 41 F C -0.549 174.952 175.800 -0.499 0.000 1.071 41 F CA -0.729 56.996 58.000 -0.458 0.000 1.172 41 F CB 0.002 38.829 39.000 -0.287 0.000 1.054 41 F HN 0.474 nan 8.300 nan 0.000 0.572 42 c N 0.517 118.387 118.600 -1.218 0.000 3.312 42 c HA 0.754 5.359 4.570 0.059 0.000 0.332 42 c C 0.629 174.499 174.090 -0.366 0.000 1.340 42 c CA -0.547 55.424 56.329 -0.596 0.000 1.265 42 c CB 1.162 43.389 42.510 -0.471 0.000 1.563 42 c HN 0.700 nan 8.230 nan 0.000 0.471 43 G N -0.058 108.736 108.800 -0.010 0.000 2.613 43 G HA2 0.839 4.834 3.960 0.059 0.000 0.303 43 G HA3 0.839 4.834 3.960 0.059 0.000 0.303 43 G C -0.228 174.689 174.900 0.027 0.000 1.312 43 G CA 0.189 45.364 45.100 0.125 0.000 1.036 43 G HN 1.470 nan 8.290 nan 0.000 0.513 44 G N -2.005 106.849 108.800 0.089 0.000 2.495 44 G HA2 0.517 4.513 3.960 0.059 0.000 0.294 44 G HA3 0.517 4.513 3.960 0.059 0.000 0.294 44 G C -1.452 173.530 174.900 0.136 0.000 1.397 44 G CA -0.273 44.875 45.100 0.079 0.000 0.790 44 G HN 0.897 nan 8.290 nan 0.000 0.486 45 S N -0.615 115.172 115.700 0.144 0.000 2.557 45 S HA 0.513 5.018 4.470 0.059 0.000 0.291 45 S C -0.813 173.888 174.600 0.167 0.000 1.116 45 S CA -0.477 57.840 58.200 0.195 0.000 0.992 45 S CB 1.696 64.994 63.200 0.163 0.000 1.028 45 S HN 0.740 nan 8.310 nan 0.000 0.484 46 L N 4.948 126.285 121.223 0.191 0.000 2.361 46 L HA 0.424 4.800 4.340 0.059 0.000 0.278 46 L C 0.610 177.564 176.870 0.139 0.000 1.113 46 L CA 0.354 55.291 54.840 0.161 0.000 0.849 46 L CB 0.116 42.270 42.059 0.157 0.000 1.155 46 L HN 0.819 nan 8.230 nan 0.000 0.452 47 I N 0.776 121.428 120.570 0.136 0.000 4.181 47 I HA 0.432 4.637 4.170 0.059 0.000 0.331 47 I C -0.061 176.115 176.117 0.100 0.000 1.312 47 I CA -0.207 61.151 61.300 0.097 0.000 1.146 47 I CB 0.025 38.071 38.000 0.076 0.000 1.074 47 I HN 0.669 nan 8.210 nan 0.000 0.402 48 N N 0.026 118.812 118.700 0.144 0.000 3.364 48 N HA 0.133 4.908 4.740 0.059 0.000 0.294 48 N C 0.445 176.038 175.510 0.139 0.000 1.562 48 N CA -0.039 53.090 53.050 0.131 0.000 0.862 48 N CB 0.380 38.947 38.487 0.132 0.000 1.691 48 N HN -0.098 nan 8.380 nan 0.000 0.572 49 S N -2.025 113.744 115.700 0.115 0.000 2.515 49 S HA -0.082 4.424 4.470 0.059 0.000 0.231 49 S C 0.911 175.549 174.600 0.064 0.000 0.987 49 S CA 1.118 59.368 58.200 0.083 0.000 0.936 49 S CB -0.374 62.863 63.200 0.062 0.000 0.766 49 S HN 0.649 nan 8.310 nan 0.000 0.528 50 Q N -1.102 118.756 119.800 0.097 0.000 2.140 50 Q HA 0.317 4.692 4.340 0.059 0.000 0.227 50 Q C -1.444 174.430 176.000 -0.209 0.000 0.798 50 Q CA -0.404 55.364 55.803 -0.057 0.000 0.987 50 Q CB 0.736 29.414 28.738 -0.100 0.000 1.161 50 Q HN 0.640 nan 8.270 nan 0.000 0.480 51 W N -0.245 121.063 121.300 0.013 0.000 3.022 51 W HA 0.587 5.282 4.660 0.059 0.000 0.335 51 W C -0.969 175.564 176.519 0.024 0.000 1.133 51 W CA -0.631 56.720 57.345 0.011 0.000 1.219 51 W CB 1.547 31.006 29.460 -0.002 0.000 1.409 51 W HN -0.331 nan 8.180 nan 0.000 0.507 52 V N 3.100 123.176 119.914 0.270 0.000 2.680 52 V HA 0.589 4.745 4.120 0.059 0.000 0.309 52 V C -0.699 175.513 176.094 0.197 0.000 1.052 52 V CA -1.135 61.274 62.300 0.183 0.000 0.908 52 V CB 1.936 33.821 31.823 0.103 0.000 1.001 52 V HN 0.286 nan 8.190 nan 0.000 0.431 53 V N 3.215 123.221 119.914 0.153 0.000 2.435 53 V HA 0.756 4.911 4.120 0.059 0.000 0.290 53 V C 0.121 176.270 176.094 0.093 0.000 1.030 53 V CA 0.196 62.577 62.300 0.135 0.000 0.881 53 V CB 1.792 33.687 31.823 0.119 0.000 0.983 53 V HN 0.988 nan 8.190 nan 0.000 0.445 54 S N 2.966 118.707 115.700 0.068 0.000 2.880 54 S HA 0.878 5.383 4.470 0.059 0.000 0.308 54 S C -0.639 173.942 174.600 -0.030 0.000 1.195 54 S CA 0.094 58.302 58.200 0.013 0.000 0.866 54 S CB 1.693 64.886 63.200 -0.012 0.000 1.254 54 S HN 1.098 nan 8.310 nan 0.000 0.571 55 A N 0.616 123.370 122.820 -0.109 0.000 2.310 55 A HA 0.742 5.097 4.320 0.059 0.000 0.299 55 A C 1.196 178.642 177.584 -0.231 0.000 1.147 55 A CA 0.162 52.086 52.037 -0.188 0.000 0.818 55 A CB 0.389 19.173 19.000 -0.360 0.000 1.096 55 A HN 1.344 nan 8.150 nan 0.000 0.495 56 A N 1.197 123.833 122.820 -0.307 0.000 1.940 56 A HA -0.181 4.174 4.320 0.059 0.000 0.219 56 A C 1.729 179.088 177.584 -0.376 0.000 1.176 56 A CA 1.840 53.582 52.037 -0.491 0.000 0.631 56 A CB -1.015 17.267 19.000 -1.197 0.000 0.814 56 A HN 1.087 nan 8.150 nan 0.000 0.446 57 H N -2.245 116.678 119.070 -0.245 0.000 2.563 57 H HA 0.017 4.608 4.556 0.058 0.000 0.272 57 H C 1.283 176.663 175.328 0.086 0.000 1.005 57 H CA 1.097 57.151 56.048 0.011 0.000 1.171 57 H CB -0.647 29.188 29.762 0.122 0.000 1.351 57 H HN 0.411 nan 8.280 nan 0.000 0.602 58 c N 0.886 119.398 118.600 -0.147 0.000 2.626 58 c HA 0.059 4.664 4.570 0.059 0.000 0.266 58 c C 0.869 175.046 174.090 0.146 0.000 1.317 58 c CA -0.675 55.675 56.329 0.036 0.000 1.716 58 c CB -2.113 40.375 42.510 -0.036 0.000 1.819 58 c HN 0.565 nan 8.230 nan 0.000 0.578 59 Y N 4.192 124.493 120.300 0.001 0.000 2.717 59 Y HA 0.284 4.870 4.550 0.061 0.000 0.330 59 Y C 0.538 176.425 175.900 -0.022 0.000 1.217 59 Y CA 0.582 58.685 58.100 0.006 0.000 1.506 59 Y CB 0.032 38.486 38.460 -0.010 0.000 1.268 59 Y HN 0.495 nan 8.280 nan 0.000 0.561 60 K N 2.442 122.277 120.400 -0.941 0.000 2.571 60 K HA 0.622 4.978 4.320 0.059 0.000 0.289 60 K C -1.272 174.811 176.600 -0.860 0.000 1.028 60 K CA -0.765 54.973 56.287 -0.915 0.000 0.895 60 K CB 0.782 32.934 32.500 -0.580 0.000 1.534 60 K HN 0.558 nan 8.250 nan 0.000 0.421 61 S N -0.916 114.473 115.700 -0.517 0.000 2.652 61 S HA 0.597 5.102 4.470 0.059 0.000 0.270 61 S C 0.895 175.362 174.600 -0.223 0.000 1.243 61 S CA 0.152 58.175 58.200 -0.294 0.000 0.999 61 S CB 0.765 63.878 63.200 -0.145 0.000 0.973 61 S HN 1.656 nan 8.310 nan 0.000 0.544 62 G N 0.437 109.150 108.800 -0.145 0.000 2.149 62 G HA2 -0.195 3.801 3.960 0.059 0.000 0.235 62 G HA3 -0.195 3.801 3.960 0.059 0.000 0.235 62 G C -0.176 174.657 174.900 -0.112 0.000 1.018 62 G CA -0.037 44.991 45.100 -0.119 0.000 0.728 62 G HN 0.800 nan 8.290 nan 0.000 0.508 63 I N 0.600 121.115 120.570 -0.091 0.000 2.441 63 I HA 0.285 4.490 4.170 0.059 0.000 0.287 63 I C 0.726 176.804 176.117 -0.064 0.000 1.049 63 I CA -0.175 61.103 61.300 -0.037 0.000 1.381 63 I CB 1.448 39.451 38.000 0.005 0.000 1.409 63 I HN 0.264 nan 8.210 nan 0.000 0.523 64 Q N 5.852 125.597 119.800 -0.090 0.000 2.307 64 Q HA 0.445 4.820 4.340 0.059 0.000 0.262 64 Q C -1.405 174.502 176.000 -0.155 0.000 0.961 64 Q CA -0.713 55.016 55.803 -0.124 0.000 0.882 64 Q CB 1.865 30.501 28.738 -0.170 0.000 1.264 64 Q HN 0.490 nan 8.270 nan 0.000 0.446 65 V N 5.039 124.885 119.914 -0.113 0.000 2.465 65 V HA 0.402 4.558 4.120 0.059 0.000 0.279 65 V C -0.105 175.933 176.094 -0.093 0.000 1.045 65 V CA -0.354 61.883 62.300 -0.104 0.000 0.938 65 V CB 1.229 33.020 31.823 -0.052 0.000 0.986 65 V HN 0.742 nan 8.190 nan 0.000 0.467 66 R N 4.863 125.288 120.500 -0.126 0.000 2.337 66 R HA 0.623 4.998 4.340 0.059 0.000 0.319 66 R C -1.334 174.989 176.300 0.038 0.000 0.954 66 R CA -0.658 55.399 56.100 -0.072 0.000 0.840 66 R CB 1.364 31.471 30.300 -0.321 0.000 1.164 66 R HN 0.459 nan 8.270 nan 0.000 0.472 70 E N 0.445 120.746 120.200 0.168 0.000 2.343 70 E HA 0.376 4.761 4.350 0.059 0.000 0.269 70 E C 0.130 176.909 176.600 0.299 0.000 1.047 70 E CA -0.088 56.423 56.400 0.185 0.000 0.874 70 E CB 2.483 32.219 29.700 0.060 0.000 1.033 70 E HN 0.228 nan 8.360 nan 0.000 0.409 71 D N 0.684 121.229 120.400 0.241 0.000 3.106 71 D HA -0.066 4.609 4.640 0.059 0.000 0.216 71 D C -0.080 176.406 176.300 0.309 0.000 1.540 71 D CA -0.155 54.012 54.000 0.279 0.000 1.389 71 D CB 0.183 41.067 40.800 0.140 0.000 1.080 71 D HN 0.242 nan 8.370 nan 0.000 0.270 72 N N 1.150 119.946 118.700 0.161 0.000 2.405 72 N HA 0.051 4.826 4.740 0.059 0.000 0.260 72 N C 1.085 176.602 175.510 0.011 0.000 1.152 72 N CA 0.008 53.124 53.050 0.109 0.000 0.948 72 N CB 0.493 39.023 38.487 0.072 0.000 1.111 72 N HN 0.449 nan 8.380 nan 0.000 0.485 73 I N 0.304 120.800 120.570 -0.123 0.000 3.444 73 I HA 0.091 4.297 4.170 0.059 0.000 0.287 73 I C 0.471 176.498 176.117 -0.150 0.000 1.302 73 I CA 0.391 61.514 61.300 -0.295 0.000 1.368 73 I CB -0.073 37.509 38.000 -0.697 0.000 1.048 73 I HN 0.223 nan 8.210 nan 0.000 0.487 74 N N 0.797 119.460 118.700 -0.063 0.000 2.205 74 N HA 0.252 5.028 4.740 0.059 0.000 0.201 74 N C -0.187 175.327 175.510 0.007 0.000 1.128 74 N CA 0.288 53.324 53.050 -0.024 0.000 0.867 74 N CB 1.899 40.381 38.487 -0.009 0.000 0.996 74 N HN 0.180 nan 8.380 nan 0.000 0.503 75 V N 1.316 121.241 119.914 0.017 0.000 2.709 75 V HA 0.311 4.466 4.120 0.059 0.000 0.308 75 V C -0.050 176.067 176.094 0.037 0.000 1.062 75 V CA -0.852 61.464 62.300 0.027 0.000 0.901 75 V CB 2.903 34.741 31.823 0.025 0.000 1.003 75 V HN -0.271 nan 8.190 nan 0.000 0.425 76 V N 4.435 124.368 119.914 0.032 0.000 2.405 76 V HA 0.221 4.376 4.120 0.059 0.000 0.264 76 V C 0.879 176.972 176.094 -0.002 0.000 1.048 76 V CA 0.273 62.580 62.300 0.011 0.000 0.966 76 V CB 0.677 32.486 31.823 -0.024 0.000 1.015 76 V HN 1.034 nan 8.190 nan 0.000 0.477 77 E N 3.411 123.612 120.200 0.002 0.000 2.490 77 E HA 0.425 4.810 4.350 0.059 0.000 0.209 77 E C 0.884 177.480 176.600 -0.007 0.000 0.971 77 E CA 0.431 56.834 56.400 0.004 0.000 0.988 77 E CB 1.062 30.775 29.700 0.022 0.000 1.029 77 E HN 0.939 nan 8.360 nan 0.000 0.496 78 G N 1.510 110.296 108.800 -0.023 0.000 2.617 78 G HA2 -0.169 3.827 3.960 0.059 0.000 0.686 78 G HA3 -0.169 3.827 3.960 0.059 0.000 0.686 78 G C -0.086 174.802 174.900 -0.020 0.000 1.214 78 G CA -0.422 44.659 45.100 -0.032 0.000 0.796 78 G HN 0.062 nan 8.290 nan 0.000 0.654 79 N N -1.616 117.067 118.700 -0.028 0.000 2.980 79 N HA -0.145 4.630 4.740 0.059 0.000 0.219 79 N C 0.440 175.943 175.510 -0.010 0.000 0.883 79 N CA 2.037 55.080 53.050 -0.012 0.000 1.018 79 N CB -0.907 37.585 38.487 0.009 0.000 1.041 79 N HN 0.952 nan 8.380 nan 0.000 0.592 80 E N 1.454 121.631 120.200 -0.038 0.000 2.392 80 E HA 0.239 4.624 4.350 0.059 0.000 0.264 80 E C 0.207 176.755 176.600 -0.088 0.000 1.024 80 E CA 0.532 56.913 56.400 -0.030 0.000 0.903 80 E CB 0.508 30.161 29.700 -0.079 0.000 0.963 80 E HN 0.165 nan 8.360 nan 0.000 0.432 81 Q N 1.895 121.710 119.800 0.025 0.000 2.330 81 Q HA 0.413 4.789 4.340 0.059 0.000 0.269 81 Q C -1.158 175.003 176.000 0.269 0.000 1.022 81 Q CA -0.690 55.134 55.803 0.035 0.000 0.796 81 Q CB 1.405 30.167 28.738 0.039 0.000 1.271 81 Q HN 0.364 nan 8.270 nan 0.000 0.450 82 F N 3.192 123.122 119.950 -0.032 0.000 2.411 82 F HA 0.560 5.114 4.527 0.044 0.000 0.352 82 F C -0.066 175.710 175.800 -0.040 0.000 1.123 82 F CA -1.325 56.650 58.000 -0.042 0.000 1.044 82 F CB 0.715 39.688 39.000 -0.045 0.000 1.135 82 F HN 0.353 nan 8.300 nan 0.000 0.461 83 I N 1.901 122.544 120.570 0.120 0.000 2.534 83 I HA 0.247 4.453 4.170 0.059 0.000 0.288 83 I C -0.059 176.054 176.117 -0.006 0.000 1.077 83 I CA -0.579 60.746 61.300 0.042 0.000 1.051 83 I CB 2.202 40.213 38.000 0.018 0.000 1.234 83 I HN 0.316 nan 8.210 nan 0.000 0.425 84 S N 3.578 119.268 115.700 -0.017 0.000 2.572 84 S HA 0.410 4.916 4.470 0.059 0.000 0.279 84 S C 0.360 174.924 174.600 -0.060 0.000 1.341 84 S CA -0.629 57.547 58.200 -0.041 0.000 1.043 84 S CB 1.087 64.266 63.200 -0.036 0.000 0.887 84 S HN 0.683 nan 8.310 nan 0.000 0.516 85 A N 2.010 124.790 122.820 -0.066 0.000 2.450 85 A HA 0.379 4.735 4.320 0.059 0.000 0.255 85 A C 1.286 178.822 177.584 -0.080 0.000 1.096 85 A CA -0.201 51.788 52.037 -0.080 0.000 0.778 85 A CB 0.091 19.056 19.000 -0.059 0.000 1.031 85 A HN 0.907 nan 8.150 nan 0.000 0.494 86 S N 1.662 117.295 115.700 -0.112 0.000 2.421 86 S HA 0.119 4.624 4.470 0.059 0.000 0.224 86 S C 0.574 175.131 174.600 -0.072 0.000 1.035 86 S CA 0.769 58.912 58.200 -0.095 0.000 0.953 86 S CB -0.258 62.870 63.200 -0.121 0.000 0.810 86 S HN 0.939 nan 8.310 nan 0.000 0.497 87 K N 0.047 120.395 120.400 -0.087 0.000 2.546 87 K HA 0.634 4.989 4.320 0.059 0.000 0.264 87 K C -1.795 174.818 176.600 0.021 0.000 0.937 87 K CA -0.636 55.640 56.287 -0.018 0.000 0.833 87 K CB 1.830 34.323 32.500 -0.012 0.000 1.378 87 K HN -0.047 nan 8.250 nan 0.000 0.432 88 S N 2.558 118.329 115.700 0.118 0.000 2.519 88 S HA 0.520 5.026 4.470 0.059 0.000 0.309 88 S C -0.578 174.137 174.600 0.192 0.000 1.100 88 S CA -0.793 57.519 58.200 0.187 0.000 1.059 88 S CB 0.602 63.970 63.200 0.281 0.000 1.008 88 S HN 0.516 nan 8.310 nan 0.000 0.478 89 I N 3.195 123.887 120.570 0.202 0.000 2.428 89 I HA 0.287 4.493 4.170 0.059 0.000 0.279 89 I C -0.443 175.805 176.117 0.219 0.000 1.040 89 I CA -0.710 60.706 61.300 0.192 0.000 1.171 89 I CB 1.217 39.349 38.000 0.219 0.000 1.312 89 I HN 0.251 nan 8.210 nan 0.000 0.470 90 V N 5.223 125.195 119.914 0.097 0.000 2.715 90 V HA 0.010 4.166 4.120 0.059 0.000 0.299 90 V C 0.826 177.002 176.094 0.137 0.000 1.054 90 V CA -0.278 62.050 62.300 0.047 0.000 1.077 90 V CB 0.735 32.492 31.823 -0.111 0.000 0.972 90 V HN 0.588 nan 8.190 nan 0.000 0.484 91 H N 7.094 126.148 119.070 -0.028 0.000 3.070 91 H HA 0.022 4.613 4.556 0.058 0.000 0.313 91 H C -1.698 173.615 175.328 -0.025 0.000 0.997 91 H CA -1.027 54.907 56.048 -0.191 0.000 1.438 91 H CB 1.519 30.978 29.762 -0.505 0.000 1.455 91 H HN 0.409 nan 8.280 nan 0.000 0.575 92 P HA -0.073 nan 4.420 nan 0.000 0.222 92 P C 0.815 178.168 177.300 0.088 0.000 1.147 92 P CA 1.059 64.163 63.100 0.006 0.000 0.790 92 P CB 0.400 32.082 31.700 -0.030 0.000 0.780 93 S N -2.506 113.314 115.700 0.200 0.000 2.577 93 S HA 0.055 4.560 4.470 0.059 0.000 0.219 93 S C 0.295 174.998 174.600 0.172 0.000 0.962 93 S CA -0.503 57.811 58.200 0.191 0.000 0.921 93 S CB -0.858 62.468 63.200 0.209 0.000 0.789 93 S HN 0.128 nan 8.310 nan 0.000 0.497 94 Y N 4.097 124.439 120.300 0.071 0.000 2.717 94 Y HA 0.176 4.762 4.550 0.060 0.000 0.330 94 Y C 0.107 175.999 175.900 -0.014 0.000 1.217 94 Y CA -0.515 57.583 58.100 -0.003 0.000 1.506 94 Y CB 0.103 38.566 38.460 0.005 0.000 1.268 94 Y HN 0.045 nan 8.280 nan 0.000 0.561 95 N N 3.532 121.890 118.700 -0.570 0.000 2.443 95 N HA 0.094 4.869 4.740 0.059 0.000 0.269 95 N C 0.294 175.290 175.510 -0.856 0.000 0.985 95 N CA 0.207 52.912 53.050 -0.575 0.000 0.921 95 N CB 1.428 39.747 38.487 -0.281 0.000 1.195 95 N HN 0.739 nan 8.380 nan 0.000 0.492 96 S N 3.118 118.332 115.700 -0.809 0.000 2.447 96 S HA -0.074 4.432 4.470 0.059 0.000 0.233 96 S C 1.080 175.491 174.600 -0.315 0.000 1.006 96 S CA 0.612 58.486 58.200 -0.544 0.000 0.957 96 S CB -0.024 63.024 63.200 -0.253 0.000 0.773 96 S HN 0.582 nan 8.310 nan 0.000 0.507 97 N N 1.834 120.360 118.700 -0.289 0.000 2.290 97 N HA -0.018 4.757 4.740 0.059 0.000 0.179 97 N C 1.774 177.122 175.510 -0.271 0.000 1.016 97 N CA 1.849 54.761 53.050 -0.229 0.000 0.871 97 N CB -0.573 37.807 38.487 -0.177 0.000 0.987 97 N HN 0.800 nan 8.380 nan 0.000 0.431 98 T N -1.591 112.795 114.554 -0.280 0.000 3.001 98 T HA 0.298 4.683 4.350 0.059 0.000 0.251 98 T C 0.988 175.491 174.700 -0.329 0.000 1.040 98 T CA -0.209 61.716 62.100 -0.291 0.000 0.985 98 T CB 0.178 68.932 68.868 -0.190 0.000 1.011 98 T HN 0.105 nan 8.240 nan 0.000 0.509 99 L N 0.060 121.117 121.223 -0.277 0.000 4.429 99 L HA -0.182 4.194 4.340 0.059 0.000 0.422 99 L C 0.153 177.054 176.870 0.052 0.000 1.149 99 L CA 0.185 54.970 54.840 -0.091 0.000 0.972 99 L CB -2.363 39.563 42.059 -0.222 0.000 2.059 99 L HN 0.414 nan 8.230 nan 0.000 0.870 100 N N 2.237 120.932 118.700 -0.009 0.000 2.454 100 N HA 0.042 4.817 4.740 0.059 0.000 0.260 100 N C 0.774 176.328 175.510 0.073 0.000 1.218 100 N CA 0.796 53.868 53.050 0.037 0.000 0.904 100 N CB 0.228 38.709 38.487 -0.011 0.000 1.065 100 N HN 0.234 nan 8.380 nan 0.000 0.462 101 N N 1.038 119.770 118.700 0.054 0.000 2.756 101 N HA -0.224 4.551 4.740 0.059 0.000 0.248 101 N C -1.310 174.159 175.510 -0.068 0.000 1.062 101 N CA 0.464 53.438 53.050 -0.126 0.000 0.696 101 N CB -1.099 37.209 38.487 -0.299 0.000 0.946 101 N HN 0.642 nan 8.380 nan 0.000 0.548 102 D N 1.309 121.716 120.400 0.011 0.000 2.517 102 D HA 0.463 5.138 4.640 0.059 0.000 0.220 102 D C 0.010 176.206 176.300 -0.174 0.000 1.158 102 D CA 0.026 54.025 54.000 -0.002 0.000 0.992 102 D CB -0.156 40.759 40.800 0.192 0.000 1.058 102 D HN 0.500 nan 8.370 nan 0.000 0.516 103 I N 2.229 122.631 120.570 -0.280 0.000 2.775 103 I HA 0.411 4.617 4.170 0.059 0.000 0.295 103 I C -1.904 174.159 176.117 -0.089 0.000 1.287 103 I CA -0.843 60.324 61.300 -0.223 0.000 1.029 103 I CB 1.767 39.521 38.000 -0.411 0.000 1.282 103 I HN 0.187 nan 8.210 nan 0.000 0.426 104 M N 7.098 126.719 119.600 0.036 0.000 2.433 104 M HA 0.536 5.051 4.480 0.059 0.000 0.290 104 M C -2.330 174.099 176.300 0.215 0.000 1.173 104 M CA -0.657 54.729 55.300 0.144 0.000 0.905 104 M CB 2.038 34.681 32.600 0.071 0.000 1.692 104 M HN 0.489 nan 8.290 nan 0.000 0.462 105 L N 4.736 126.131 121.223 0.287 0.000 2.317 105 L HA 0.646 5.021 4.340 0.059 0.000 0.281 105 L C -0.901 176.161 176.870 0.320 0.000 1.024 105 L CA -0.238 54.793 54.840 0.318 0.000 0.810 105 L CB 1.844 44.077 42.059 0.288 0.000 1.240 105 L HN 0.647 nan 8.230 nan 0.000 0.427 106 I N 3.071 123.805 120.570 0.274 0.000 2.406 106 I HA 0.363 4.568 4.170 0.059 0.000 0.290 106 I C -0.110 175.931 176.117 -0.125 0.000 0.999 106 I CA -0.779 60.575 61.300 0.089 0.000 1.124 106 I CB 1.670 39.699 38.000 0.047 0.000 1.289 106 I HN 0.468 nan 8.210 nan 0.000 0.441 107 K N 6.993 127.111 120.400 -0.471 0.000 2.211 107 K HA 0.523 4.879 4.320 0.059 0.000 0.275 107 K C -0.757 175.558 176.600 -0.476 0.000 1.024 107 K CA -0.586 55.128 56.287 -0.955 0.000 0.887 107 K CB 1.002 32.764 32.500 -1.230 0.000 1.084 107 K HN 0.554 nan 8.250 nan 0.000 0.463 108 L N 4.331 125.303 121.223 -0.418 0.000 2.397 108 L HA 0.111 4.486 4.340 0.059 0.000 0.271 108 L C 1.563 178.313 176.870 -0.200 0.000 1.148 108 L CA -0.074 54.630 54.840 -0.226 0.000 0.825 108 L CB 0.816 42.783 42.059 -0.153 0.000 1.117 108 L HN 0.754 nan 8.230 nan 0.000 0.456 109 K N 1.472 121.795 120.400 -0.128 0.000 2.097 109 K HA -0.098 4.258 4.320 0.059 0.000 0.206 109 K C 0.519 177.072 176.600 -0.079 0.000 1.049 109 K CA 1.110 57.339 56.287 -0.096 0.000 0.933 109 K CB 0.258 32.721 32.500 -0.063 0.000 0.717 109 K HN 0.747 nan 8.250 nan 0.000 0.442 110 S N -1.215 114.444 115.700 -0.068 0.000 2.569 110 S HA 0.698 5.203 4.470 0.059 0.000 0.280 110 S C -0.783 173.790 174.600 -0.046 0.000 1.111 110 S CA -0.892 57.280 58.200 -0.047 0.000 0.887 110 S CB 1.853 65.036 63.200 -0.028 0.000 1.095 110 S HN 0.207 nan 8.310 nan 0.000 0.476 111 A N 1.410 124.213 122.820 -0.029 0.000 2.477 111 A HA 0.664 5.019 4.320 0.059 0.000 0.246 111 A C 0.824 178.407 177.584 -0.001 0.000 1.078 111 A CA -0.049 51.980 52.037 -0.014 0.000 0.770 111 A CB -0.644 18.358 19.000 0.004 0.000 1.011 111 A HN 1.655 nan 8.150 nan 0.000 0.494 112 A N 2.223 125.049 122.820 0.009 0.000 2.406 112 A HA 0.471 4.826 4.320 0.059 0.000 0.243 112 A C 0.839 178.436 177.584 0.022 0.000 1.082 112 A CA 0.394 52.443 52.037 0.020 0.000 0.786 112 A CB 0.082 19.103 19.000 0.035 0.000 1.029 112 A HN 1.314 nan 8.150 nan 0.000 0.495 113 S N 1.375 117.087 115.700 0.020 0.000 2.399 113 S HA 0.446 4.951 4.470 0.059 0.000 0.301 113 S C -0.153 174.463 174.600 0.026 0.000 1.093 113 S CA -0.534 57.677 58.200 0.019 0.000 1.077 113 S CB -0.907 62.299 63.200 0.010 0.000 0.980 113 S HN 0.470 nan 8.310 nan 0.000 0.494 114 L N 5.469 126.711 121.223 0.031 0.000 2.397 114 L HA 0.448 4.823 4.340 0.059 0.000 0.271 114 L C 0.394 177.283 176.870 0.032 0.000 1.148 114 L CA -0.456 54.407 54.840 0.038 0.000 0.825 114 L CB 0.372 42.458 42.059 0.044 0.000 1.117 114 L HN 0.808 nan 8.230 nan 0.000 0.456 115 N N -1.152 117.569 118.700 0.034 0.000 3.449 115 N HA 0.108 4.884 4.740 0.059 0.000 0.312 115 N C 0.135 175.665 175.510 0.033 0.000 1.557 115 N CA -0.213 52.854 53.050 0.028 0.000 0.864 115 N CB 0.463 38.963 38.487 0.021 0.000 1.799 115 N HN 0.306 nan 8.380 nan 0.000 0.554 116 S N -1.102 114.614 115.700 0.027 0.000 2.453 116 S HA 0.029 4.535 4.470 0.059 0.000 0.231 116 S C 1.220 175.837 174.600 0.030 0.000 1.005 116 S CA 0.618 58.835 58.200 0.029 0.000 0.949 116 S CB -0.288 62.925 63.200 0.023 0.000 0.774 116 S HN 0.546 nan 8.310 nan 0.000 0.510 117 R N 0.074 120.591 120.500 0.028 0.000 2.290 117 R HA 0.399 4.774 4.340 0.059 0.000 0.197 117 R C -0.630 175.690 176.300 0.033 0.000 0.913 117 R CA 0.194 56.309 56.100 0.026 0.000 1.040 117 R CB 0.744 31.058 30.300 0.023 0.000 0.992 117 R HN 0.279 nan 8.270 nan 0.000 0.500 118 V N 0.793 120.733 119.914 0.042 0.000 2.409 118 V HA 0.762 4.917 4.120 0.059 0.000 0.290 118 V C -0.786 175.350 176.094 0.069 0.000 1.017 118 V CA -0.800 61.534 62.300 0.056 0.000 0.841 118 V CB 1.354 33.209 31.823 0.053 0.000 1.003 118 V HN 0.188 nan 8.190 nan 0.000 0.426 119 A N 3.489 126.367 122.820 0.097 0.000 2.587 119 A HA 0.921 5.276 4.320 0.059 0.000 0.293 119 A C -0.180 177.497 177.584 0.155 0.000 1.087 119 A CA -0.342 51.761 52.037 0.110 0.000 0.692 119 A CB 2.013 21.077 19.000 0.107 0.000 1.291 119 A HN 0.960 nan 8.150 nan 0.000 0.407 120 S N 0.153 115.926 115.700 0.122 0.000 2.632 120 S HA 0.697 5.202 4.470 0.059 0.000 0.271 120 S C -0.216 174.433 174.600 0.082 0.000 1.260 120 S CA -0.321 57.948 58.200 0.115 0.000 1.010 120 S CB 1.004 64.254 63.200 0.083 0.000 0.965 120 S HN 1.268 nan 8.310 nan 0.000 0.534 121 I N 1.298 121.873 120.570 0.009 0.000 2.412 121 I HA 0.447 4.652 4.170 0.059 0.000 0.296 121 I C -0.104 175.960 176.117 -0.089 0.000 0.987 121 I CA -0.180 61.028 61.300 -0.154 0.000 1.180 121 I CB 1.815 39.520 38.000 -0.493 0.000 1.340 121 I HN 0.795 nan 8.210 nan 0.000 0.455 122 S N 6.708 122.357 115.700 -0.085 0.000 2.564 122 S HA 0.447 4.952 4.470 0.059 0.000 0.278 122 S C -0.094 174.477 174.600 -0.048 0.000 1.333 122 S CA -0.517 57.654 58.200 -0.049 0.000 1.048 122 S CB 0.327 63.504 63.200 -0.039 0.000 0.900 122 S HN 0.462 nan 8.310 nan 0.000 0.505 123 L N 4.374 125.584 121.223 -0.021 0.000 2.417 123 L HA 0.349 4.724 4.340 0.059 0.000 0.268 123 L C -1.810 175.057 176.870 -0.005 0.000 1.158 123 L CA -1.843 52.996 54.840 -0.002 0.000 0.819 123 L CB 0.149 42.216 42.059 0.014 0.000 1.112 123 L HN 0.394 nan 8.230 nan 0.000 0.458 124 P HA 0.178 nan 4.420 nan 0.000 0.276 124 P C -0.625 176.675 177.300 -0.000 0.000 1.244 124 P CA -0.413 62.684 63.100 -0.005 0.000 0.801 124 P CB 0.987 32.686 31.700 -0.002 0.000 1.006 128 c N 2.028 120.603 118.600 -0.041 0.000 2.657 128 c HA 0.801 5.406 4.570 0.059 0.000 0.404 128 c C 1.488 175.521 174.090 -0.096 0.000 1.291 128 c CA 0.285 56.576 56.329 -0.064 0.000 2.218 128 c CB -0.176 42.298 42.510 -0.059 0.000 2.687 128 c HN 1.123 nan 8.230 nan 0.000 0.634 129 A N 2.356 125.083 122.820 -0.155 0.000 2.286 129 A HA 0.657 5.012 4.320 0.059 0.000 0.286 129 A C 0.401 177.878 177.584 -0.178 0.000 1.097 129 A CA -0.135 51.798 52.037 -0.172 0.000 0.821 129 A CB 0.366 19.229 19.000 -0.229 0.000 1.076 129 A HN 1.089 nan 8.150 nan 0.000 0.490 133 G N 0.804 109.560 108.800 -0.072 0.000 2.199 133 G HA2 -0.107 3.889 3.960 0.059 0.000 0.254 133 G HA3 -0.107 3.889 3.960 0.059 0.000 0.254 133 G C 0.525 175.384 174.900 -0.068 0.000 0.982 133 G CA 0.676 45.738 45.100 -0.063 0.000 0.632 133 G HN 1.701 nan 8.290 nan 0.000 0.529 134 T N 1.021 115.522 114.554 -0.088 0.000 2.928 134 T HA 0.409 4.795 4.350 0.059 0.000 0.305 134 T C 0.372 175.024 174.700 -0.080 0.000 1.035 134 T CA 0.723 62.772 62.100 -0.085 0.000 1.145 134 T CB 1.466 70.265 68.868 -0.115 0.000 0.963 134 T HN 0.549 nan 8.240 nan 0.000 0.545 135 Q N 1.861 121.629 119.800 -0.054 0.000 2.256 135 Q HA 0.455 4.830 4.340 0.059 0.000 0.254 135 Q C -1.194 174.786 176.000 -0.033 0.000 0.916 135 Q CA -0.345 55.436 55.803 -0.037 0.000 0.932 135 Q CB 0.466 29.199 28.738 -0.008 0.000 1.207 135 Q HN 0.784 nan 8.270 nan 0.000 0.426 136 c N 2.931 121.512 118.600 -0.031 0.000 2.848 136 c HA 0.658 5.263 4.570 0.059 0.000 0.317 136 c C -1.156 172.939 174.090 0.008 0.000 1.260 136 c CA -1.006 55.308 56.329 -0.024 0.000 1.656 136 c CB 1.249 43.726 42.510 -0.056 0.000 2.174 136 c HN 0.874 nan 8.230 nan 0.000 0.479 137 L N 2.483 123.721 121.223 0.025 0.000 2.287 137 L HA 0.705 5.080 4.340 0.059 0.000 0.287 137 L C -0.746 176.139 176.870 0.025 0.000 1.022 137 L CA 0.015 54.882 54.840 0.044 0.000 0.814 137 L CB 0.352 42.459 42.059 0.080 0.000 1.217 137 L HN 0.563 nan 8.230 nan 0.000 0.420 138 I N 4.200 124.768 120.570 -0.002 0.000 2.441 138 I HA 0.630 4.835 4.170 0.059 0.000 0.295 138 I C -0.305 175.778 176.117 -0.057 0.000 0.994 138 I CA -0.396 60.899 61.300 -0.009 0.000 1.144 138 I CB 1.919 39.918 38.000 -0.002 0.000 1.314 138 I HN 0.720 nan 8.210 nan 0.000 0.445 139 S N 3.229 118.891 115.700 -0.063 0.000 2.564 139 S HA 0.996 5.501 4.470 0.059 0.000 0.274 139 S C -0.560 173.923 174.600 -0.194 0.000 1.124 139 S CA -0.786 57.303 58.200 -0.185 0.000 0.869 139 S CB 2.454 65.506 63.200 -0.247 0.000 1.105 139 S HN 1.119 nan 8.310 nan 0.000 0.472 140 G N -0.102 108.496 108.800 -0.337 0.000 2.338 140 G HA2 0.429 4.424 3.960 0.059 0.000 0.295 140 G HA3 0.429 4.424 3.960 0.059 0.000 0.295 140 G C -1.408 173.265 174.900 -0.377 0.000 1.461 140 G CA -0.804 44.128 45.100 -0.279 0.000 0.817 140 G HN 0.645 nan 8.290 nan 0.000 0.556 141 W N 1.275 122.517 121.300 -0.096 0.000 3.015 141 W HA 0.398 5.064 4.660 0.011 0.000 0.429 141 W C 0.979 177.518 176.519 0.033 0.000 0.976 141 W CA -0.185 57.060 57.345 -0.167 0.000 2.086 141 W CB 0.934 30.073 29.460 -0.535 0.000 1.125 141 W HN 0.792 nan 8.180 nan 0.000 0.721 142 G N 1.113 110.091 108.800 0.296 0.000 2.621 142 G HA2 -0.035 3.961 3.960 0.059 0.000 0.271 142 G HA3 -0.035 3.961 3.960 0.059 0.000 0.271 142 G C 0.008 175.046 174.900 0.231 0.000 1.236 142 G CA -0.438 44.887 45.100 0.375 0.000 0.958 142 G HN -0.052 nan 8.290 nan 0.000 0.512 143 N N -0.818 117.916 118.700 0.058 0.000 2.407 143 N HA 0.001 4.777 4.740 0.059 0.000 0.250 143 N C 1.457 176.904 175.510 -0.105 0.000 1.236 143 N CA 0.772 53.649 53.050 -0.288 0.000 0.879 143 N CB 0.931 39.202 38.487 -0.359 0.000 1.088 143 N HN 0.463 nan 8.380 nan 0.000 0.450 144 T N -1.133 113.354 114.554 -0.113 0.000 3.069 144 T HA 0.277 4.662 4.350 0.059 0.000 0.252 144 T C -0.002 174.667 174.700 -0.050 0.000 1.053 144 T CA -0.051 62.018 62.100 -0.052 0.000 0.964 144 T CB 0.205 69.056 68.868 -0.029 0.000 1.005 144 T HN 0.160 nan 8.240 nan 0.000 0.532 145 K N 1.697 122.052 120.400 -0.075 0.000 2.259 145 K HA 0.565 4.921 4.320 0.059 0.000 0.252 145 K C 0.944 177.521 176.600 -0.038 0.000 0.936 145 K CA -0.730 55.526 56.287 -0.052 0.000 0.810 145 K CB 1.913 34.379 32.500 -0.057 0.000 1.143 145 K HN 0.151 nan 8.250 nan 0.000 0.427 146 S N -0.470 115.219 115.700 -0.017 0.000 2.425 146 S HA 0.041 4.547 4.470 0.059 0.000 0.225 146 S C 1.040 175.638 174.600 -0.003 0.000 1.024 146 S CA 0.284 58.482 58.200 -0.003 0.000 0.951 146 S CB -0.057 63.148 63.200 0.008 0.000 0.796 146 S HN 0.618 nan 8.310 nan 0.000 0.498 147 S N 0.573 116.268 115.700 -0.008 0.000 2.498 147 S HA 0.708 5.213 4.470 0.059 0.000 0.324 147 S C 0.393 174.984 174.600 -0.015 0.000 1.071 147 S CA -0.371 57.825 58.200 -0.006 0.000 1.113 147 S CB 0.352 63.551 63.200 -0.001 0.000 0.976 147 S HN 1.360 nan 8.310 nan 0.000 0.462 148 G N 0.244 109.034 108.800 -0.017 0.000 2.498 148 G HA2 0.519 4.515 3.960 0.059 0.000 0.651 148 G HA3 0.519 4.515 3.960 0.059 0.000 0.651 148 G C -0.268 174.598 174.900 -0.057 0.000 1.284 148 G CA -0.017 45.069 45.100 -0.024 0.000 0.950 148 G HN 1.837 nan 8.290 nan 0.000 0.511 149 T N -1.852 112.663 114.554 -0.064 0.000 2.840 149 T HA 0.894 5.280 4.350 0.059 0.000 0.287 149 T C -0.066 174.546 174.700 -0.146 0.000 0.991 149 T CA 0.681 62.696 62.100 -0.141 0.000 0.964 149 T CB 1.480 70.323 68.868 -0.041 0.000 0.954 149 T HN 2.018 nan 8.240 nan 0.000 0.438 150 S N 2.779 118.313 115.700 -0.277 0.000 2.571 150 S HA 0.573 5.078 4.470 0.059 0.000 0.238 150 S C -1.530 172.961 174.600 -0.182 0.000 1.153 150 S CA -0.447 57.665 58.200 -0.146 0.000 1.141 150 S CB -0.218 62.938 63.200 -0.072 0.000 1.133 150 S HN 0.494 nan 8.310 nan 0.000 0.464 151 Y N 4.262 124.599 120.300 0.061 0.000 2.323 151 Y HA 0.536 5.113 4.550 0.045 0.000 0.331 151 Y C -1.549 174.395 175.900 0.073 0.000 1.092 151 Y CA -1.586 56.561 58.100 0.079 0.000 1.150 151 Y CB 0.773 39.290 38.460 0.095 0.000 1.200 151 Y HN 0.462 nan 8.280 nan 0.000 0.472 152 P HA 0.209 nan 4.420 nan 0.000 0.281 152 P C -0.468 176.955 177.300 0.204 0.000 1.264 152 P CA -0.362 62.844 63.100 0.176 0.000 0.824 152 P CB 1.775 33.555 31.700 0.134 0.000 1.092 153 D N -0.605 119.889 120.400 0.157 0.000 2.162 153 D HA 0.002 4.677 4.640 0.059 0.000 0.205 153 D C 0.877 177.318 176.300 0.234 0.000 0.964 153 D CA 1.095 55.178 54.000 0.138 0.000 0.847 153 D CB 0.098 40.953 40.800 0.091 0.000 0.988 153 D HN 0.282 nan 8.370 nan 0.000 0.480 154 V N -0.799 119.251 119.914 0.227 0.000 3.093 154 V HA 0.459 4.614 4.120 0.059 0.000 0.320 154 V C -0.031 176.125 176.094 0.103 0.000 1.093 154 V CA -1.275 61.173 62.300 0.247 0.000 1.016 154 V CB 1.775 33.667 31.823 0.116 0.000 1.096 154 V HN -0.108 nan 8.190 nan 0.000 0.452 155 L N 2.850 124.026 121.223 -0.079 0.000 2.410 155 L HA 0.422 4.797 4.340 0.059 0.000 0.273 155 L C 0.170 176.790 176.870 -0.417 0.000 1.152 155 L CA 0.583 55.031 54.840 -0.653 0.000 0.855 155 L CB -0.051 41.586 42.059 -0.705 0.000 1.129 155 L HN 0.743 nan 8.230 nan 0.000 0.463 156 K N 4.108 124.238 120.400 -0.450 0.000 2.156 156 K HA 0.531 4.887 4.320 0.059 0.000 0.250 156 K C -1.101 175.247 176.600 -0.419 0.000 0.955 156 K CA -0.460 55.621 56.287 -0.343 0.000 0.855 156 K CB 1.718 34.086 32.500 -0.221 0.000 1.101 156 K HN 0.590 nan 8.250 nan 0.000 0.434 157 c N 1.721 119.973 118.600 -0.581 0.000 2.634 157 c HA 0.674 5.279 4.570 0.059 0.000 0.313 157 c C -0.975 172.731 174.090 -0.639 0.000 1.198 157 c CA -0.804 55.115 56.329 -0.683 0.000 1.605 157 c CB 1.260 43.191 42.510 -0.964 0.000 2.196 157 c HN 0.745 nan 8.230 nan 0.000 0.486 158 L N 3.195 124.254 121.223 -0.274 0.000 2.505 158 L HA 0.524 4.900 4.340 0.059 0.000 0.266 158 L C -1.079 175.850 176.870 0.098 0.000 0.954 158 L CA -0.182 54.647 54.840 -0.018 0.000 0.852 158 L CB 1.274 43.350 42.059 0.029 0.000 1.282 158 L HN 0.519 nan 8.230 nan 0.000 0.403 159 K N 4.242 124.772 120.400 0.216 0.000 2.227 159 K HA 0.831 5.186 4.320 0.059 0.000 0.280 159 K C -0.821 175.905 176.600 0.210 0.000 1.041 159 K CA -0.343 56.054 56.287 0.184 0.000 0.905 159 K CB 1.722 34.336 32.500 0.190 0.000 1.068 159 K HN 0.718 nan 8.250 nan 0.000 0.470 160 A N 4.708 127.580 122.820 0.087 0.000 2.486 160 A HA 0.611 4.967 4.320 0.059 0.000 0.300 160 A C -2.743 174.766 177.584 -0.126 0.000 1.048 160 A CA -1.475 50.541 52.037 -0.035 0.000 0.696 160 A CB 1.876 20.865 19.000 -0.018 0.000 1.278 160 A HN 0.385 nan 8.150 nan 0.000 0.405 161 P HA 0.495 nan 4.420 nan 0.000 0.284 161 P C -0.592 176.629 177.300 -0.133 0.000 1.258 161 P CA -0.383 62.620 63.100 -0.161 0.000 0.824 161 P CB 0.963 32.560 31.700 -0.171 0.000 1.038 162 I N 2.170 122.679 120.570 -0.101 0.000 2.533 162 I HA 0.094 4.299 4.170 0.059 0.000 0.284 162 I C 0.923 177.014 176.117 -0.043 0.000 1.109 162 I CA -0.204 61.057 61.300 -0.065 0.000 1.412 162 I CB 0.026 37.901 38.000 -0.207 0.000 1.396 162 I HN 0.103 nan 8.210 nan 0.000 0.543 163 L N 5.281 126.517 121.223 0.021 0.000 2.439 163 L HA 0.332 4.707 4.340 0.059 0.000 0.259 163 L C 0.799 177.681 176.870 0.020 0.000 1.129 163 L CA -0.615 54.231 54.840 0.010 0.000 0.803 163 L CB 1.167 43.243 42.059 0.029 0.000 1.161 163 L HN 0.672 nan 8.230 nan 0.000 0.462 164 S N -1.188 114.518 115.700 0.010 0.000 2.593 164 S HA 0.015 4.520 4.470 0.059 0.000 0.269 164 S C 0.454 175.076 174.600 0.037 0.000 1.334 164 S CA -0.504 57.703 58.200 0.012 0.000 1.015 164 S CB 1.091 64.294 63.200 0.005 0.000 0.912 164 S HN 0.671 nan 8.310 nan 0.000 0.541 165 D N 0.995 121.418 120.400 0.037 0.000 2.178 165 D HA -0.106 4.569 4.640 0.059 0.000 0.201 165 D C 2.204 178.534 176.300 0.051 0.000 0.980 165 D CA 1.771 55.804 54.000 0.055 0.000 0.842 165 D CB -0.099 40.728 40.800 0.046 0.000 0.948 165 D HN 0.705 nan 8.370 nan 0.000 0.472 166 S N -1.083 114.637 115.700 0.034 0.000 2.383 166 S HA -0.104 4.401 4.470 0.059 0.000 0.227 166 S C 2.055 176.672 174.600 0.028 0.000 1.026 166 S CA 0.994 59.212 58.200 0.029 0.000 0.981 166 S CB -0.223 62.988 63.200 0.018 0.000 0.818 166 S HN 0.030 nan 8.310 nan 0.000 0.472 167 S N 0.649 116.363 115.700 0.025 0.000 2.387 167 S HA -0.064 4.441 4.470 0.059 0.000 0.226 167 S C 2.115 176.732 174.600 0.028 0.000 1.026 167 S CA 0.842 59.052 58.200 0.017 0.000 0.972 167 S CB -0.892 62.314 63.200 0.010 0.000 0.814 167 S HN 0.746 nan 8.310 nan 0.000 0.477 168 c N 2.206 120.842 118.600 0.060 0.000 2.436 168 c HA -0.048 4.557 4.570 0.059 0.000 0.277 168 c C 2.496 176.664 174.090 0.130 0.000 1.241 168 c CA 1.032 57.425 56.329 0.107 0.000 1.721 168 c CB -1.027 41.559 42.510 0.126 0.000 2.043 168 c HN 0.530 nan 8.230 nan 0.000 0.472 169 K N 0.424 120.886 120.400 0.103 0.000 2.211 169 K HA -0.073 4.282 4.320 0.059 0.000 0.203 169 K C 2.183 178.826 176.600 0.072 0.000 1.050 169 K CA 1.604 57.955 56.287 0.107 0.000 0.945 169 K CB -0.134 32.415 32.500 0.081 0.000 0.732 169 K HN 0.450 nan 8.250 nan 0.000 0.451 170 S N 0.805 116.525 115.700 0.033 0.000 2.383 170 S HA -0.103 4.403 4.470 0.059 0.000 0.227 170 S C 2.072 176.646 174.600 -0.044 0.000 1.026 170 S CA 1.097 59.298 58.200 0.002 0.000 0.981 170 S CB -0.093 63.102 63.200 -0.008 0.000 0.818 170 S HN 0.423 nan 8.310 nan 0.000 0.472 171 A N 0.127 122.887 122.820 -0.100 0.000 1.930 171 A HA 0.039 4.394 4.320 0.059 0.000 0.217 171 A C 0.464 177.780 177.584 -0.447 0.000 1.175 171 A CA 1.011 52.855 52.037 -0.322 0.000 0.627 171 A CB -0.289 18.438 19.000 -0.454 0.000 0.815 171 A HN 0.531 nan 8.150 nan 0.000 0.443 172 Y N -0.083 120.256 120.300 0.066 0.000 2.470 172 Y HA 0.288 4.873 4.550 0.058 0.000 0.352 172 Y C -2.620 173.344 175.900 0.106 0.000 0.967 172 Y CA -3.406 54.766 58.100 0.119 0.000 1.121 172 Y CB 0.428 39.002 38.460 0.190 0.000 1.149 172 Y HN 0.150 nan 8.280 nan 0.000 0.641 173 P HA 0.094 nan 4.420 nan 0.000 0.267 173 P C 1.082 178.453 177.300 0.119 0.000 1.205 173 P CA 1.342 64.513 63.100 0.118 0.000 0.765 173 P CB 1.290 33.031 31.700 0.069 0.000 0.828 174 G N 3.323 112.184 108.800 0.101 0.000 2.189 174 G HA2 -0.320 3.676 3.960 0.059 0.000 0.267 174 G HA3 -0.320 3.676 3.960 0.059 0.000 0.267 174 G C 0.755 175.704 174.900 0.083 0.000 0.975 174 G CA 0.342 45.487 45.100 0.076 0.000 0.644 174 G HN 0.585 nan 8.290 nan 0.000 0.537 175 Q N -0.711 119.174 119.800 0.143 0.000 2.247 175 Q HA 0.353 4.728 4.340 0.059 0.000 0.211 175 Q C 0.532 176.659 176.000 0.211 0.000 0.861 175 Q CA -0.076 55.810 55.803 0.137 0.000 0.949 175 Q CB 0.894 29.747 28.738 0.193 0.000 1.115 175 Q HN 0.500 nan 8.270 nan 0.000 0.507 176 I N 2.458 123.152 120.570 0.206 0.000 2.312 176 I HA 0.155 4.360 4.170 0.059 0.000 0.290 176 I C 0.826 177.023 176.117 0.134 0.000 1.008 176 I CA 0.019 61.438 61.300 0.198 0.000 1.226 176 I CB 0.762 38.870 38.000 0.180 0.000 1.371 176 I HN 0.047 nan 8.210 nan 0.000 0.468 177 T N 1.518 116.148 114.554 0.128 0.000 2.884 177 T HA 0.241 4.626 4.350 0.059 0.000 0.277 177 T C 1.238 175.990 174.700 0.088 0.000 0.976 177 T CA -0.215 61.937 62.100 0.087 0.000 0.956 177 T CB 1.187 70.097 68.868 0.070 0.000 1.113 177 T HN 0.559 nan 8.240 nan 0.000 0.554 178 S N -0.016 115.720 115.700 0.060 0.000 2.555 178 S HA -0.037 4.469 4.470 0.059 0.000 0.230 178 S C 0.982 175.618 174.600 0.061 0.000 0.978 178 S CA 0.077 58.307 58.200 0.051 0.000 0.934 178 S CB -0.643 62.568 63.200 0.018 0.000 0.766 178 S HN 0.679 nan 8.310 nan 0.000 0.533 179 N N 0.876 119.625 118.700 0.082 0.000 2.268 179 N HA 0.364 5.140 4.740 0.059 0.000 0.204 179 N C -0.400 175.227 175.510 0.195 0.000 1.124 179 N CA 0.264 53.394 53.050 0.133 0.000 0.838 179 N CB 0.239 38.826 38.487 0.166 0.000 0.994 179 N HN 0.527 nan 8.380 nan 0.000 0.489 180 M N 0.262 119.965 119.600 0.171 0.000 2.572 180 M HA 0.467 4.983 4.480 0.059 0.000 0.299 180 M C -1.273 175.145 176.300 0.197 0.000 1.205 180 M CA -1.026 54.349 55.300 0.126 0.000 0.876 180 M CB 2.559 35.219 32.600 0.100 0.000 1.728 180 M HN -0.051 nan 8.290 nan 0.000 0.458 181 F N -0.939 119.053 119.950 0.070 0.000 2.626 181 F HA 0.847 5.409 4.527 0.059 0.000 0.311 181 F C -1.411 174.435 175.800 0.075 0.000 1.088 181 F CA -1.279 56.757 58.000 0.060 0.000 0.949 181 F CB 0.786 39.819 39.000 0.054 0.000 1.322 181 F HN 0.484 nan 8.300 nan 0.000 0.461 182 c N 2.057 120.826 118.600 0.280 0.000 2.370 182 c HA 0.914 5.519 4.570 0.059 0.000 0.354 182 c C 0.128 174.421 174.090 0.339 0.000 1.218 182 c CA -0.166 56.286 56.329 0.204 0.000 2.154 182 c CB 0.509 43.101 42.510 0.138 0.000 2.391 182 c HN 1.036 nan 8.230 nan 0.000 0.540 183 A N 2.222 125.219 122.820 0.295 0.000 2.499 183 A HA 0.646 5.001 4.320 0.059 0.000 0.280 183 A C -1.445 176.190 177.584 0.085 0.000 1.135 183 A CA -0.353 51.765 52.037 0.136 0.000 0.744 183 A CB 0.278 19.269 19.000 -0.016 0.000 1.213 183 A HN 0.797 nan 8.150 nan 0.000 0.434 184 Y N 2.941 123.274 120.300 0.055 0.000 2.367 184 Y HA 0.305 4.890 4.550 0.058 0.000 0.342 184 Y C 1.254 177.171 175.900 0.028 0.000 0.979 184 Y CA -0.450 57.673 58.100 0.037 0.000 1.161 184 Y CB 1.163 39.643 38.460 0.033 0.000 1.155 184 Y HN 0.649 nan 8.280 nan 0.000 0.503 185 L N 2.319 123.620 121.223 0.130 0.000 2.275 185 L HA -0.146 4.230 4.340 0.059 0.000 0.215 185 L C 2.202 179.117 176.870 0.075 0.000 1.119 185 L CA 1.002 55.886 54.840 0.073 0.000 0.790 185 L CB -0.115 41.966 42.059 0.036 0.000 0.919 185 L HN 0.729 nan 8.230 nan 0.000 0.443 186 E N 1.073 121.336 120.200 0.105 0.000 2.482 186 E HA 0.020 4.405 4.350 0.059 0.000 0.196 186 E C 0.746 177.378 176.600 0.055 0.000 1.047 186 E CA 0.748 57.188 56.400 0.066 0.000 0.869 186 E CB 0.078 29.815 29.700 0.061 0.000 0.836 186 E HN 0.275 nan 8.360 nan 0.000 0.520 187 G N 1.828 110.678 108.800 0.083 0.000 3.439 187 G HA2 -0.203 3.792 3.960 0.059 0.000 0.684 187 G HA3 -0.203 3.792 3.960 0.059 0.000 0.684 187 G C -0.734 174.182 174.900 0.028 0.000 1.005 187 G CA -0.135 45.002 45.100 0.062 0.000 0.837 187 G HN 0.213 nan 8.290 nan 0.000 0.470 188 K N 0.483 120.884 120.400 0.002 0.000 6.703 188 K HA 0.002 4.357 4.320 0.059 0.000 0.800 188 K C -0.670 176.027 176.600 0.162 0.000 2.378 188 K CA 1.209 57.511 56.287 0.025 0.000 1.724 188 K CB -0.319 32.084 32.500 -0.162 0.000 2.267 188 K HN 1.075 nan 8.250 nan 0.000 0.261 189 D N 0.194 120.673 120.400 0.132 0.000 2.710 189 D HA 0.287 4.962 4.640 0.059 0.000 0.276 189 D C -0.896 175.478 176.300 0.124 0.000 1.267 189 D CA 0.118 54.209 54.000 0.151 0.000 0.772 189 D CB 1.405 42.276 40.800 0.119 0.000 1.299 189 D HN 0.312 nan 8.370 nan 0.000 0.421 190 S N -0.358 115.431 115.700 0.149 0.000 2.645 190 S HA 0.740 5.245 4.470 0.059 0.000 0.266 190 S C 0.162 174.814 174.600 0.087 0.000 1.258 190 S CA -0.479 57.795 58.200 0.123 0.000 0.990 190 S CB 1.461 64.765 63.200 0.173 0.000 0.967 190 S HN 0.691 nan 8.310 nan 0.000 0.556 191 c N -0.506 118.150 118.600 0.094 0.000 3.292 191 c HA 0.486 5.091 4.570 0.059 0.000 0.369 191 c C -0.841 173.333 174.090 0.139 0.000 1.664 191 c CA -0.545 55.838 56.329 0.090 0.000 1.204 191 c CB 1.010 43.555 42.510 0.058 0.000 1.978 191 c HN 1.058 nan 8.230 nan 0.000 0.435 192 Q N 0.282 120.171 119.800 0.148 0.000 2.286 192 Q HA 0.381 4.756 4.340 0.059 0.000 0.290 192 Q C 1.082 177.285 176.000 0.339 0.000 1.049 192 Q CA 1.902 57.839 55.803 0.223 0.000 0.923 192 Q CB 0.272 29.141 28.738 0.219 0.000 1.183 192 Q HN 1.520 nan 8.270 nan 0.000 0.383 193 G N 3.636 112.643 108.800 0.345 0.000 2.213 193 G HA2 -0.217 3.779 3.960 0.059 0.000 0.236 193 G HA3 -0.217 3.779 3.960 0.059 0.000 0.236 193 G C 0.368 175.517 174.900 0.415 0.000 0.991 193 G CA 0.223 45.574 45.100 0.418 0.000 0.629 193 G HN 0.743 nan 8.290 nan 0.000 0.517 194 D N 0.993 121.568 120.400 0.292 0.000 2.333 194 D HA 0.185 4.861 4.640 0.059 0.000 0.208 194 D C 1.396 177.805 176.300 0.182 0.000 0.984 194 D CA 0.705 54.841 54.000 0.228 0.000 0.873 194 D CB 0.073 40.973 40.800 0.166 0.000 0.935 194 D HN 0.358 nan 8.370 nan 0.000 0.521 195 S N -0.415 115.393 115.700 0.181 0.000 2.573 195 S HA 0.241 4.746 4.470 0.059 0.000 0.297 195 S C 1.585 176.198 174.600 0.022 0.000 1.280 195 S CA 0.927 59.214 58.200 0.144 0.000 1.061 195 S CB 0.762 64.093 63.200 0.218 0.000 0.812 195 S HN 0.493 nan 8.310 nan 0.000 0.500 196 G N 2.225 111.020 108.800 -0.009 0.000 2.253 196 G HA2 -0.203 3.792 3.960 0.059 0.000 0.251 196 G HA3 -0.203 3.792 3.960 0.059 0.000 0.251 196 G C 0.451 175.380 174.900 0.049 0.000 0.998 196 G CA 0.044 45.126 45.100 -0.031 0.000 0.621 196 G HN 1.144 nan 8.290 nan 0.000 0.524 197 G N 0.884 109.740 108.800 0.093 0.000 2.634 197 G HA2 0.587 4.582 3.960 0.059 0.000 0.255 197 G HA3 0.587 4.582 3.960 0.059 0.000 0.255 197 G C -1.934 173.047 174.900 0.134 0.000 1.205 197 G CA -0.215 44.956 45.100 0.118 0.000 0.884 197 G HN 0.360 nan 8.290 nan 0.000 0.549 198 P HA 0.324 nan 4.420 nan 0.000 0.282 198 P C -0.768 176.600 177.300 0.113 0.000 1.249 198 P CA -0.429 62.761 63.100 0.150 0.000 0.806 198 P CB 1.815 33.670 31.700 0.257 0.000 0.984 199 V N 3.419 123.379 119.914 0.077 0.000 2.349 199 V HA 0.238 4.394 4.120 0.059 0.000 0.284 199 V C 0.170 176.279 176.094 0.024 0.000 1.014 199 V CA -0.634 61.677 62.300 0.019 0.000 0.826 199 V CB 1.714 33.512 31.823 -0.042 0.000 1.009 199 V HN 0.262 nan 8.190 nan 0.000 0.431 200 V N 4.085 124.006 119.914 0.012 0.000 2.417 200 V HA 0.511 4.666 4.120 0.059 0.000 0.291 200 V C -0.304 175.777 176.094 -0.022 0.000 1.024 200 V CA -0.316 61.966 62.300 -0.029 0.000 0.861 200 V CB 1.794 33.585 31.823 -0.053 0.000 0.985 200 V HN 0.982 nan 8.190 nan 0.000 0.436 201 c N 2.670 121.243 118.600 -0.044 0.000 2.381 201 c HA 0.530 5.136 4.570 0.059 0.000 0.328 201 c C 0.730 174.793 174.090 -0.045 0.000 1.190 201 c CA -0.907 55.394 56.329 -0.047 0.000 1.369 201 c CB 0.443 42.907 42.510 -0.076 0.000 2.029 201 c HN 1.019 nan 8.230 nan 0.000 0.448 202 S N 1.321 117.004 115.700 -0.029 0.000 3.631 202 S HA -0.097 4.408 4.470 0.059 0.000 0.366 202 S C 1.237 175.820 174.600 -0.028 0.000 0.993 202 S CA 1.533 59.718 58.200 -0.025 0.000 1.167 202 S CB -1.536 61.646 63.200 -0.031 0.000 0.909 202 S HN 2.520 nan 8.310 nan 0.000 0.478 203 G N -0.667 108.115 108.800 -0.029 0.000 2.168 203 G HA2 -0.340 3.655 3.960 0.059 0.000 0.263 203 G HA3 -0.340 3.655 3.960 0.059 0.000 0.263 203 G C 0.036 174.889 174.900 -0.078 0.000 0.977 203 G CA 0.968 46.043 45.100 -0.043 0.000 0.659 203 G HN 0.633 nan 8.290 nan 0.000 0.533 210 Q N 2.390 122.215 119.800 0.042 0.000 2.378 210 Q HA 0.521 4.896 4.340 0.059 0.000 0.216 210 Q C 0.563 176.730 176.000 0.278 0.000 0.892 210 Q CA 0.803 56.657 55.803 0.086 0.000 0.931 210 Q CB 1.923 30.640 28.738 -0.035 0.000 1.086 210 Q HN 0.776 nan 8.270 nan 0.000 0.528 211 G N 0.158 109.127 108.800 0.282 0.000 2.695 211 G HA2 0.681 4.676 3.960 0.059 0.000 0.290 211 G HA3 0.681 4.676 3.960 0.059 0.000 0.290 211 G C -1.372 173.637 174.900 0.182 0.000 1.410 211 G CA -0.583 44.706 45.100 0.316 0.000 0.844 211 G HN 0.014 nan 8.290 nan 0.000 0.478 212 I N 0.470 121.141 120.570 0.169 0.000 2.498 212 I HA 0.274 4.479 4.170 0.059 0.000 0.290 212 I C -0.057 176.184 176.117 0.206 0.000 1.032 212 I CA -1.100 60.290 61.300 0.151 0.000 1.073 212 I CB 2.418 40.465 38.000 0.079 0.000 1.251 212 I HN 0.141 nan 8.210 nan 0.000 0.426 213 V N 4.987 125.038 119.914 0.229 0.000 2.458 213 V HA -0.024 4.131 4.120 0.059 0.000 0.287 213 V C 0.856 176.981 176.094 0.051 0.000 1.009 213 V CA 0.745 63.132 62.300 0.144 0.000 1.091 213 V CB 0.667 32.596 31.823 0.177 0.000 0.960 213 V HN 0.982 nan 8.190 nan 0.000 0.476 214 S N 5.283 120.917 115.700 -0.110 0.000 2.942 214 S HA 0.339 4.844 4.470 0.059 0.000 0.220 214 S C 0.051 174.746 174.600 0.158 0.000 0.945 214 S CA 0.035 58.317 58.200 0.136 0.000 0.851 214 S CB 0.509 63.771 63.200 0.103 0.000 0.820 214 S HN 0.872 nan 8.310 nan 0.000 0.624 215 W N -0.333 120.800 121.300 -0.279 0.000 2.923 215 W HA 0.640 5.334 4.660 0.058 0.000 0.373 215 W C -0.348 175.991 176.519 -0.300 0.000 1.205 215 W CA -0.457 56.728 57.345 -0.267 0.000 1.180 215 W CB 0.263 29.562 29.460 -0.268 0.000 1.477 215 W HN 0.539 nan 8.180 nan 0.000 0.581 216 G N 0.091 108.961 108.800 0.117 0.000 2.427 216 G HA2 0.437 4.432 3.960 0.059 0.000 0.306 216 G HA3 0.437 4.432 3.960 0.059 0.000 0.306 216 G C -2.002 173.032 174.900 0.223 0.000 1.280 216 G CA -0.103 44.966 45.100 -0.052 0.000 0.837 216 G HN 0.693 nan 8.290 nan 0.000 0.482 220 c N 0.984 119.619 118.600 0.058 0.000 3.465 220 c HA 0.801 5.406 4.570 0.059 0.000 0.193 220 c C -0.239 173.882 174.090 0.052 0.000 1.515 220 c CA -0.549 55.813 56.329 0.055 0.000 1.340 220 c CB -1.372 41.164 42.510 0.044 0.000 1.928 220 c HN 0.659 nan 8.230 nan 0.000 0.510 221 Q N -0.520 119.311 119.800 0.053 0.000 2.938 221 Q HA 0.299 4.674 4.340 0.059 0.000 0.230 221 Q C -0.802 175.220 176.000 0.037 0.000 1.008 221 Q CA -0.560 55.267 55.803 0.041 0.000 0.925 221 Q CB 0.606 29.369 28.738 0.042 0.000 2.116 221 Q HN 0.425 nan 8.270 nan 0.000 0.515 222 K N 1.192 121.606 120.400 0.024 0.000 2.436 222 K HA 0.137 4.492 4.320 0.059 0.000 0.275 222 K C 0.602 177.200 176.600 -0.003 0.000 0.999 222 K CA 0.705 57.003 56.287 0.018 0.000 0.980 222 K CB -0.255 32.252 32.500 0.012 0.000 0.919 222 K HN 0.732 nan 8.250 nan 0.000 0.484 223 N N -0.043 118.650 118.700 -0.012 0.000 2.713 223 N HA -0.136 4.640 4.740 0.059 0.000 0.251 223 N C -0.907 174.527 175.510 -0.126 0.000 1.117 223 N CA 1.460 54.476 53.050 -0.057 0.000 0.770 223 N CB -0.488 37.962 38.487 -0.062 0.000 1.137 223 N HN 0.724 nan 8.380 nan 0.000 0.566 224 K N 0.078 120.436 120.400 -0.069 0.000 2.753 224 K HA 0.299 4.655 4.320 0.059 0.000 0.185 224 K C -2.399 174.244 176.600 0.071 0.000 1.071 224 K CA -1.080 55.154 56.287 -0.087 0.000 0.999 224 K CB 2.320 34.824 32.500 0.005 0.000 1.244 224 K HN 0.086 nan 8.250 nan 0.000 0.594 225 P HA 0.067 nan 4.420 nan 0.000 0.274 225 P C 0.453 177.818 177.300 0.108 0.000 1.256 225 P CA -0.182 62.989 63.100 0.118 0.000 0.795 225 P CB 0.764 32.523 31.700 0.099 0.000 1.038 226 G N -0.437 108.399 108.800 0.060 0.000 2.527 226 G HA2 0.425 4.420 3.960 0.059 0.000 0.248 226 G HA3 0.425 4.420 3.960 0.059 0.000 0.248 226 G C -0.635 173.999 174.900 -0.444 0.000 1.231 226 G CA -0.364 44.619 45.100 -0.195 0.000 0.838 226 G HN 0.336 nan 8.290 nan 0.000 0.570 227 V N 1.466 120.768 119.914 -1.020 0.000 2.513 227 V HA 0.507 4.663 4.120 0.059 0.000 0.299 227 V C -1.029 174.308 176.094 -1.263 0.000 1.035 227 V CA -0.660 60.963 62.300 -1.129 0.000 0.889 227 V CB 1.134 31.847 31.823 -1.850 0.000 0.988 227 V HN 0.648 nan 8.190 nan 0.000 0.440 228 Y N 0.527 120.411 120.300 -0.694 0.000 2.477 228 Y HA 0.475 5.059 4.550 0.056 0.000 0.347 228 Y C 0.708 176.292 175.900 -0.528 0.000 0.981 228 Y CA -0.851 56.844 58.100 -0.675 0.000 1.033 228 Y CB 2.010 39.808 38.460 -1.103 0.000 1.245 228 Y HN 0.554 nan 8.280 nan 0.000 0.455 229 T N 2.738 117.241 114.554 -0.085 0.000 2.888 229 T HA 0.051 4.436 4.350 0.059 0.000 0.301 229 T C 0.028 174.839 174.700 0.185 0.000 1.001 229 T CA -0.387 61.745 62.100 0.053 0.000 1.147 229 T CB 0.169 69.058 68.868 0.034 0.000 0.931 229 T HN 0.387 nan 8.240 nan 0.000 0.541 230 K N 3.742 124.344 120.400 0.336 0.000 2.183 230 K HA 0.231 4.586 4.320 0.059 0.000 0.272 230 K C 0.958 177.807 176.600 0.415 0.000 1.113 230 K CA -0.328 56.242 56.287 0.472 0.000 0.949 230 K CB -0.055 32.685 32.500 0.399 0.000 1.365 230 K HN 0.380 nan 8.250 nan 0.000 0.420 231 V N 3.377 123.511 119.914 0.366 0.000 2.594 231 V HA -0.305 3.850 4.120 0.059 0.000 0.253 231 V C 2.200 178.459 176.094 0.276 0.000 1.069 231 V CA 1.731 64.234 62.300 0.339 0.000 1.082 231 V CB -0.845 31.110 31.823 0.220 0.000 0.680 231 V HN 1.001 nan 8.190 nan 0.000 0.469 232 c N 0.095 118.795 118.600 0.167 0.000 2.422 232 c HA -0.050 4.555 4.570 0.059 0.000 0.286 232 c C 2.203 176.315 174.090 0.037 0.000 1.412 232 c CA 0.433 56.812 56.329 0.083 0.000 1.786 232 c CB -1.630 40.898 42.510 0.030 0.000 1.835 232 c HN 0.560 nan 8.230 nan 0.000 0.533 233 N N 0.073 118.759 118.700 -0.023 0.000 2.494 233 N HA 0.042 4.818 4.740 0.059 0.000 0.182 233 N C 0.586 175.858 175.510 -0.396 0.000 1.076 233 N CA 0.948 53.837 53.050 -0.269 0.000 0.908 233 N CB -0.340 37.859 38.487 -0.479 0.000 0.967 233 N HN 0.769 nan 8.380 nan 0.000 0.449 234 Y N -1.230 119.135 120.300 0.107 0.000 2.557 234 Y HA 0.264 4.850 4.550 0.060 0.000 0.247 234 Y C 1.738 177.776 175.900 0.230 0.000 1.164 234 Y CA -0.279 57.937 58.100 0.194 0.000 1.218 234 Y CB 0.265 38.846 38.460 0.202 0.000 1.210 234 Y HN -0.206 nan 8.280 nan 0.000 0.529 235 V N -0.894 119.157 119.914 0.230 0.000 2.343 235 V HA -0.274 3.882 4.120 0.059 0.000 0.247 235 V C 2.107 178.280 176.094 0.132 0.000 1.051 235 V CA 2.435 64.830 62.300 0.158 0.000 1.036 235 V CB -0.593 31.282 31.823 0.086 0.000 0.654 235 V HN 0.345 nan 8.190 nan 0.000 0.451 236 S N -1.549 114.229 115.700 0.130 0.000 2.383 236 S HA -0.225 4.280 4.470 0.059 0.000 0.227 236 S C 1.490 176.169 174.600 0.133 0.000 1.026 236 S CA 1.597 59.854 58.200 0.095 0.000 0.981 236 S CB -0.418 62.831 63.200 0.082 0.000 0.818 236 S HN 0.787 nan 8.310 nan 0.000 0.472 237 W N 2.336 123.675 121.300 0.065 0.000 2.355 237 W HA -0.061 4.634 4.660 0.057 0.000 0.309 237 W C 1.617 178.151 176.519 0.025 0.000 1.206 237 W CA 1.016 58.409 57.345 0.079 0.000 1.284 237 W CB -0.483 29.108 29.460 0.217 0.000 1.145 237 W HN 0.188 nan 8.180 nan 0.000 0.502 238 I N 0.868 121.483 120.570 0.076 0.000 2.163 238 I HA -0.363 3.842 4.170 0.059 0.000 0.243 238 I C 2.414 178.311 176.117 -0.366 0.000 1.085 238 I CA 1.846 63.005 61.300 -0.235 0.000 1.347 238 I CB -0.657 37.348 38.000 0.009 0.000 1.044 238 I HN -0.061 nan 8.210 nan 0.000 0.408 239 K N 0.349 120.629 120.400 -0.200 0.000 2.057 239 K HA -0.213 4.143 4.320 0.059 0.000 0.207 239 K C 2.195 178.643 176.600 -0.253 0.000 1.049 239 K CA 1.419 57.581 56.287 -0.208 0.000 0.931 239 K CB -0.179 32.257 32.500 -0.107 0.000 0.714 239 K HN 0.386 nan 8.250 nan 0.000 0.440 240 Q N -0.192 119.468 119.800 -0.233 0.000 2.084 240 Q HA -0.121 4.255 4.340 0.059 0.000 0.202 240 Q C 2.006 177.811 176.000 -0.324 0.000 0.978 240 Q CA 1.742 57.413 55.803 -0.220 0.000 0.844 240 Q CB -0.057 28.594 28.738 -0.146 0.000 0.898 240 Q HN 0.312 nan 8.270 nan 0.000 0.426 241 T N 1.012 115.242 114.554 -0.539 0.000 2.857 241 T HA -0.024 4.361 4.350 0.059 0.000 0.266 241 T C 1.854 176.220 174.700 -0.556 0.000 1.048 241 T CA 0.698 62.440 62.100 -0.596 0.000 1.139 241 T CB -0.048 68.217 68.868 -1.004 0.000 0.874 241 T HN 0.186 nan 8.240 nan 0.000 0.455 242 I N 1.336 121.470 120.570 -0.726 0.000 2.315 242 I HA -0.102 4.103 4.170 0.059 0.000 0.248 242 I C 2.778 178.666 176.117 -0.381 0.000 1.117 242 I CA 0.857 61.610 61.300 -0.912 0.000 1.404 242 I CB -0.324 37.008 38.000 -1.114 0.000 1.071 242 I HN 0.184 nan 8.210 nan 0.000 0.419 243 A N 0.205 122.859 122.820 -0.278 0.000 2.119 243 A HA -0.114 4.242 4.320 0.059 0.000 0.217 243 A C 2.185 179.721 177.584 -0.080 0.000 1.153 243 A CA 1.568 53.522 52.037 -0.137 0.000 0.692 243 A CB -0.412 18.517 19.000 -0.118 0.000 0.799 243 A HN 0.499 nan 8.150 nan 0.000 0.458 244 S N -1.150 114.491 115.700 -0.098 0.000 2.554 244 S HA 0.241 4.746 4.470 0.059 0.000 0.226 244 S C 0.361 174.966 174.600 0.008 0.000 0.980 244 S CA -0.667 57.507 58.200 -0.043 0.000 0.939 244 S CB -0.058 63.105 63.200 -0.062 0.000 0.832 244 S HN 0.460 nan 8.310 nan 0.000 0.486 245 N N 0.000 118.736 118.700 0.059 0.000 1.763 245 N HA 0.000 4.775 4.740 0.059 0.000 0.220 245 N CA 0.000 53.159 53.050 0.182 0.000 0.885 245 N CB 0.000 38.679 38.487 0.321 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667