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 1tpa_1_E 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 0.000 176.105 176.117 -0.020 0.000 1.063 16 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 16 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 17 V N 4.344 124.258 119.914 0.000 0.000 2.383 17 V HA 0.697 4.817 4.120 0.000 0.000 0.275 17 V C 1.134 177.234 176.094 0.010 0.000 1.036 17 V CA 0.528 62.826 62.300 -0.003 0.000 0.889 17 V CB 1.066 32.892 31.823 0.005 0.000 0.985 17 V HN 1.146 nan 8.190 nan 0.000 0.459 18 G N 3.539 112.339 108.800 0.001 0.000 2.132 18 G HA2 -0.121 3.839 3.960 0.000 0.000 0.234 18 G HA3 -0.121 3.839 3.960 0.000 0.000 0.234 18 G C 0.415 175.333 174.900 0.031 0.000 0.989 18 G CA 0.040 45.143 45.100 0.005 0.000 0.676 18 G HN 1.264 nan 8.290 nan 0.000 0.522 19 G N -0.713 108.099 108.800 0.019 0.000 2.702 19 G HA2 0.881 4.842 3.960 0.000 0.000 0.254 19 G HA3 0.881 4.842 3.960 0.000 0.000 0.254 19 G C -0.364 174.580 174.900 0.074 0.000 1.380 19 G CA -0.435 44.681 45.100 0.026 0.000 1.042 19 G HN 1.330 nan 8.290 nan 0.000 0.557 20 Y N -3.149 117.134 120.300 -0.028 0.000 2.581 20 Y HA 0.683 5.233 4.550 0.000 0.000 0.345 20 Y C -0.156 175.722 175.900 -0.037 0.000 1.036 20 Y CA -1.320 56.763 58.100 -0.028 0.000 1.042 20 Y CB 0.794 39.240 38.460 -0.022 0.000 1.289 20 Y HN 0.408 nan 8.280 nan 0.000 0.471 21 T N 1.785 116.366 114.554 0.046 0.000 2.799 21 T HA 0.063 4.413 4.350 0.000 0.000 0.296 21 T C 0.791 175.478 174.700 -0.022 0.000 0.947 21 T CA -0.234 61.846 62.100 -0.033 0.000 1.141 21 T CB 0.296 69.187 68.868 0.039 0.000 0.891 21 T HN 0.931 nan 8.240 nan 0.000 0.533 22 c N 2.740 121.246 118.600 -0.156 0.000 2.425 22 c HA 0.325 4.896 4.570 0.000 0.000 0.277 22 c C 1.685 175.788 174.090 0.023 0.000 1.280 22 c CA 0.351 56.620 56.329 -0.100 0.000 1.744 22 c CB -1.675 40.727 42.510 -0.180 0.000 1.989 22 c HN 1.249 nan 8.230 nan 0.000 0.491 23 G N -0.431 108.371 108.800 0.004 0.000 2.911 23 G HA2 0.388 4.348 3.960 0.000 0.000 0.686 23 G HA3 0.388 4.348 3.960 0.000 0.000 0.686 23 G C -0.436 174.471 174.900 0.011 0.000 1.136 23 G CA -0.498 44.617 45.100 0.025 0.000 0.764 23 G HN 1.038 nan 8.290 nan 0.000 0.626 24 A N 2.196 125.030 122.820 0.024 0.000 2.546 24 A HA 0.511 4.831 4.320 0.000 0.000 0.243 24 A C 1.471 179.067 177.584 0.020 0.000 1.063 24 A CA 1.079 53.135 52.037 0.030 0.000 0.757 24 A CB -0.101 18.923 19.000 0.039 0.000 0.991 24 A HN 2.096 nan 8.150 nan 0.000 0.503 25 N N 0.586 119.298 118.700 0.020 0.000 2.708 25 N HA -0.188 4.553 4.740 0.000 0.000 0.251 25 N C 0.864 176.364 175.510 -0.016 0.000 1.123 25 N CA 1.798 54.853 53.050 0.008 0.000 0.739 25 N CB -1.766 36.734 38.487 0.022 0.000 1.113 25 N HN 1.096 nan 8.380 nan 0.000 0.561 26 T N -4.380 110.157 114.554 -0.030 0.000 3.107 26 T HA 0.270 4.620 4.350 0.000 0.000 0.249 26 T C 0.673 175.332 174.700 -0.070 0.000 1.096 26 T CA 0.199 62.284 62.100 -0.025 0.000 1.012 26 T CB 0.410 69.278 68.868 0.001 0.000 0.977 26 T HN -0.004 nan 8.240 nan 0.000 0.527 27 V N 3.730 123.546 119.914 -0.164 0.000 2.271 27 V HA 0.316 4.436 4.120 0.000 0.000 0.259 27 V C -1.728 174.057 176.094 -0.515 0.000 1.030 27 V CA -1.574 60.496 62.300 -0.383 0.000 0.957 27 V CB 1.117 32.699 31.823 -0.402 0.000 1.186 27 V HN 0.209 nan 8.190 nan 0.000 0.471 28 P HA -0.104 nan 4.420 nan 0.000 0.230 28 P C 0.903 178.139 177.300 -0.106 0.000 1.158 28 P CA 0.951 63.976 63.100 -0.125 0.000 0.769 28 P CB -0.025 31.680 31.700 0.009 0.000 0.807 29 Y N -1.689 118.638 120.300 0.044 0.000 2.457 29 Y HA 0.419 4.969 4.550 0.000 0.000 0.263 29 Y C 0.995 176.931 175.900 0.061 0.000 1.164 29 Y CA -1.196 56.935 58.100 0.052 0.000 1.274 29 Y CB -1.165 37.322 38.460 0.045 0.000 1.097 29 Y HN -0.169 nan 8.280 nan 0.000 0.523 30 Q N 2.845 122.447 119.800 -0.330 0.000 2.296 30 Q HA 0.427 4.767 4.340 0.000 0.000 0.262 30 Q C -0.453 175.608 176.000 0.101 0.000 0.981 30 Q CA -0.527 55.218 55.803 -0.096 0.000 0.905 30 Q CB 1.274 29.868 28.738 -0.240 0.000 1.186 30 Q HN 0.358 nan 8.270 nan 0.000 0.399 31 V N 1.141 121.156 119.914 0.168 0.000 2.919 31 V HA 0.799 4.920 4.120 0.000 0.000 0.316 31 V C -0.521 175.745 176.094 0.287 0.000 1.077 31 V CA -0.782 61.632 62.300 0.191 0.000 0.977 31 V CB 1.985 33.867 31.823 0.098 0.000 1.039 31 V HN 0.737 nan 8.190 nan 0.000 0.441 32 S N 3.005 118.799 115.700 0.156 0.000 2.462 32 S HA 0.690 5.161 4.470 0.000 0.000 0.294 32 S C -0.601 173.899 174.600 -0.166 0.000 1.144 32 S CA -0.744 57.484 58.200 0.047 0.000 1.088 32 S CB 0.405 63.477 63.200 -0.214 0.000 1.009 32 S HN 0.751 nan 8.310 nan 0.000 0.484 33 L N 5.265 126.255 121.223 -0.388 0.000 2.275 33 L HA 0.523 4.863 4.340 0.000 0.000 0.288 33 L C 0.607 177.107 176.870 -0.616 0.000 1.046 33 L CA -0.685 53.830 54.840 -0.542 0.000 0.805 33 L CB 0.989 42.557 42.059 -0.819 0.000 1.193 33 L HN 0.651 nan 8.230 nan 0.000 0.426 38 G N 0.925 109.616 108.800 -0.182 0.000 2.259 38 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 38 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 38 G C -0.327 174.627 174.900 0.090 0.000 1.001 38 G CA 0.532 45.622 45.100 -0.017 0.000 0.627 38 G HN 1.519 nan 8.290 nan 0.000 0.501 39 Y N -1.798 118.485 120.300 -0.027 0.000 2.656 39 Y HA 0.742 5.292 4.550 0.000 0.000 0.334 39 Y C -0.350 175.565 175.900 0.026 0.000 1.179 39 Y CA -1.598 56.489 58.100 -0.021 0.000 1.050 39 Y CB 0.232 38.678 38.460 -0.024 0.000 1.308 39 Y HN 0.373 nan 8.280 nan 0.000 0.456 40 H N 2.394 121.445 119.070 -0.030 0.000 3.082 40 H HA 0.216 4.772 4.556 0.000 0.000 0.275 40 H C 0.007 175.333 175.328 -0.003 0.000 1.032 40 H CA 0.299 56.269 56.048 -0.131 0.000 1.477 40 H CB 0.255 29.912 29.762 -0.176 0.000 1.520 40 H HN 0.657 nan 8.280 nan 0.000 0.521 41 F N 1.618 121.192 119.950 -0.626 0.000 2.712 41 F HA 0.414 4.942 4.527 0.000 0.000 0.297 41 F C -0.234 175.352 175.800 -0.356 0.000 1.114 41 F CA -0.652 57.144 58.000 -0.339 0.000 1.305 41 F CB 0.106 38.931 39.000 -0.292 0.000 1.086 41 F HN 0.407 nan 8.300 nan 0.000 0.599 42 c N 0.371 118.196 118.600 -1.292 0.000 3.312 42 c HA 0.744 5.314 4.570 0.000 0.000 0.332 42 c C 0.576 174.346 174.090 -0.534 0.000 1.340 42 c CA -0.609 55.285 56.329 -0.726 0.000 1.265 42 c CB 1.159 43.276 42.510 -0.654 0.000 1.563 42 c HN 0.670 nan 8.230 nan 0.000 0.471 43 G N -0.218 108.511 108.800 -0.119 0.000 2.552 43 G HA2 0.839 4.799 3.960 0.000 0.000 0.318 43 G HA3 0.839 4.799 3.960 0.000 0.000 0.318 43 G C -0.323 174.576 174.900 -0.002 0.000 1.240 43 G CA 0.158 45.304 45.100 0.076 0.000 1.002 43 G HN 1.492 nan 8.290 nan 0.000 0.493 44 G N -1.795 107.046 108.800 0.069 0.000 2.506 44 G HA2 0.508 4.468 3.960 0.000 0.000 0.292 44 G HA3 0.508 4.468 3.960 0.000 0.000 0.292 44 G C -1.360 173.617 174.900 0.128 0.000 1.425 44 G CA -0.335 44.806 45.100 0.069 0.000 0.788 44 G HN 0.856 nan 8.290 nan 0.000 0.490 45 S N -0.550 115.238 115.700 0.147 0.000 2.502 45 S HA 0.508 4.979 4.470 0.000 0.000 0.304 45 S C -0.660 174.048 174.600 0.179 0.000 1.097 45 S CA -0.498 57.827 58.200 0.209 0.000 1.045 45 S CB 1.668 64.989 63.200 0.201 0.000 1.019 45 S HN 0.728 nan 8.310 nan 0.000 0.481 46 L N 5.467 126.814 121.223 0.207 0.000 2.325 46 L HA 0.377 4.718 4.340 0.000 0.000 0.284 46 L C 0.862 177.825 176.870 0.156 0.000 1.089 46 L CA 0.178 55.120 54.840 0.170 0.000 0.836 46 L CB -0.110 42.045 42.059 0.160 0.000 1.184 46 L HN 0.821 nan 8.230 nan 0.000 0.444 47 I N 2.121 122.777 120.570 0.143 0.000 3.228 47 I HA 0.203 4.373 4.170 0.000 0.000 0.279 47 I C 0.388 176.567 176.117 0.104 0.000 1.221 47 I CA 0.184 61.549 61.300 0.108 0.000 1.458 47 I CB -0.215 37.838 38.000 0.089 0.000 1.105 47 I HN 0.741 nan 8.210 nan 0.000 0.445 48 N N 0.407 119.193 118.700 0.143 0.000 3.364 48 N HA 0.059 4.799 4.740 0.000 0.000 0.294 48 N C 0.363 175.952 175.510 0.132 0.000 1.562 48 N CA 0.108 53.234 53.050 0.126 0.000 0.862 48 N CB 0.778 39.339 38.487 0.124 0.000 1.691 48 N HN -0.029 nan 8.380 nan 0.000 0.572 49 S N -1.021 114.744 115.700 0.109 0.000 2.442 49 S HA -0.149 4.321 4.470 0.000 0.000 0.236 49 S C 0.967 175.602 174.600 0.058 0.000 1.007 49 S CA 1.057 59.303 58.200 0.078 0.000 0.965 49 S CB -0.436 62.799 63.200 0.058 0.000 0.773 49 S HN 0.603 nan 8.310 nan 0.000 0.504 50 Q N -1.231 118.623 119.800 0.090 0.000 2.164 50 Q HA 0.261 4.601 4.340 0.000 0.000 0.226 50 Q C -1.167 174.707 176.000 -0.211 0.000 0.813 50 Q CA -0.240 55.530 55.803 -0.055 0.000 0.978 50 Q CB 0.563 29.230 28.738 -0.118 0.000 1.149 50 Q HN 0.597 nan 8.270 nan 0.000 0.489 51 W N 0.660 121.966 121.300 0.009 0.000 2.702 51 W HA 0.542 5.202 4.660 0.000 0.000 0.331 51 W C -0.574 175.957 176.519 0.020 0.000 1.049 51 W CA -0.562 56.786 57.345 0.005 0.000 1.230 51 W CB 1.411 30.863 29.460 -0.013 0.000 1.408 51 W HN -0.331 nan 8.180 nan 0.000 0.492 52 V N 3.663 123.715 119.914 0.231 0.000 2.769 52 V HA 0.568 4.689 4.120 0.000 0.000 0.312 52 V C -0.832 175.378 176.094 0.194 0.000 1.061 52 V CA -1.215 61.186 62.300 0.168 0.000 0.931 52 V CB 1.997 33.870 31.823 0.084 0.000 1.010 52 V HN 0.304 nan 8.190 nan 0.000 0.433 53 V N 3.777 123.786 119.914 0.158 0.000 2.513 53 V HA 0.882 5.002 4.120 0.000 0.000 0.299 53 V C -0.095 176.058 176.094 0.098 0.000 1.035 53 V CA 0.472 62.858 62.300 0.144 0.000 0.889 53 V CB 1.941 33.850 31.823 0.143 0.000 0.988 53 V HN 1.034 nan 8.190 nan 0.000 0.440 54 S N 4.112 119.855 115.700 0.072 0.000 2.880 54 S HA 0.889 5.360 4.470 0.000 0.000 0.308 54 S C -0.569 174.009 174.600 -0.036 0.000 1.195 54 S CA -0.006 58.200 58.200 0.011 0.000 0.866 54 S CB 1.600 64.786 63.200 -0.023 0.000 1.254 54 S HN 1.523 nan 8.310 nan 0.000 0.571 55 A N 0.485 123.226 122.820 -0.131 0.000 2.303 55 A HA 0.772 5.092 4.320 0.000 0.000 0.317 55 A C 1.082 178.492 177.584 -0.290 0.000 1.149 55 A CA 0.128 52.026 52.037 -0.230 0.000 0.822 55 A CB 0.561 19.291 19.000 -0.450 0.000 1.131 55 A HN 1.340 nan 8.150 nan 0.000 0.493 56 A N 0.765 123.369 122.820 -0.359 0.000 2.019 56 A HA -0.127 4.193 4.320 0.000 0.000 0.219 56 A C 1.676 178.970 177.584 -0.483 0.000 1.164 56 A CA 1.691 53.407 52.037 -0.536 0.000 0.644 56 A CB -0.921 17.423 19.000 -1.093 0.000 0.805 56 A HN 1.050 nan 8.150 nan 0.000 0.449 57 H N -2.446 116.471 119.070 -0.255 0.000 2.555 57 H HA 0.023 4.579 4.556 0.000 0.000 0.269 57 H C 1.288 176.669 175.328 0.088 0.000 0.988 57 H CA 1.116 57.162 56.048 -0.004 0.000 1.178 57 H CB -0.619 29.209 29.762 0.110 0.000 1.373 57 H HN 0.391 nan 8.280 nan 0.000 0.588 58 c N 1.008 119.475 118.600 -0.222 0.000 2.626 58 c HA 0.059 4.630 4.570 0.000 0.000 0.266 58 c C 0.900 175.081 174.090 0.152 0.000 1.317 58 c CA -0.598 55.757 56.329 0.043 0.000 1.716 58 c CB -2.233 40.222 42.510 -0.092 0.000 1.819 58 c HN 0.571 nan 8.230 nan 0.000 0.578 59 Y N 3.333 123.629 120.300 -0.007 0.000 2.729 59 Y HA 0.206 4.756 4.550 0.000 0.000 0.331 59 Y C 0.433 176.317 175.900 -0.026 0.000 1.208 59 Y CA 1.039 59.136 58.100 -0.003 0.000 1.521 59 Y CB -0.065 38.376 38.460 -0.033 0.000 1.233 59 Y HN 0.283 nan 8.280 nan 0.000 0.539 60 K N 3.539 123.399 120.400 -0.900 0.000 2.495 60 K HA 0.458 4.778 4.320 0.000 0.000 0.268 60 K C -0.877 175.254 176.600 -0.782 0.000 1.008 60 K CA -1.029 54.772 56.287 -0.811 0.000 0.882 60 K CB 1.882 33.980 32.500 -0.671 0.000 1.443 60 K HN 0.633 nan 8.250 nan 0.000 0.447 61 S N -0.998 114.412 115.700 -0.482 0.000 2.672 61 S HA 0.526 4.996 4.470 0.000 0.000 0.276 61 S C 0.751 175.222 174.600 -0.216 0.000 1.207 61 S CA -0.020 58.022 58.200 -0.263 0.000 1.002 61 S CB 1.131 64.245 63.200 -0.144 0.000 0.998 61 S HN 0.941 nan 8.310 nan 0.000 0.542 62 G N 0.634 109.349 108.800 -0.143 0.000 2.338 62 G HA2 -0.222 3.738 3.960 0.000 0.000 0.296 62 G HA3 -0.222 3.738 3.960 0.000 0.000 0.296 62 G C -0.153 174.670 174.900 -0.128 0.000 1.040 62 G CA 0.106 45.134 45.100 -0.121 0.000 1.004 62 G HN 0.783 nan 8.290 nan 0.000 0.509 63 I N -0.068 120.438 120.570 -0.107 0.000 2.496 63 I HA 0.252 4.422 4.170 0.000 0.000 0.285 63 I C 0.718 176.794 176.117 -0.068 0.000 1.080 63 I CA -0.052 61.216 61.300 -0.053 0.000 1.404 63 I CB 1.356 39.349 38.000 -0.013 0.000 1.403 63 I HN 0.378 nan 8.210 nan 0.000 0.539 64 Q N 5.816 125.566 119.800 -0.083 0.000 2.312 64 Q HA 0.496 4.837 4.340 0.000 0.000 0.263 64 Q C -1.567 174.357 176.000 -0.127 0.000 0.995 64 Q CA -0.736 55.005 55.803 -0.104 0.000 0.853 64 Q CB 2.118 30.773 28.738 -0.138 0.000 1.300 64 Q HN 0.492 nan 8.270 nan 0.000 0.448 65 V N 4.491 124.350 119.914 -0.091 0.000 2.439 65 V HA 0.450 4.570 4.120 0.000 0.000 0.282 65 V C -0.182 175.873 176.094 -0.066 0.000 1.039 65 V CA -0.499 61.751 62.300 -0.084 0.000 0.913 65 V CB 1.344 33.141 31.823 -0.044 0.000 0.983 65 V HN 0.762 nan 8.190 nan 0.000 0.460 66 R N 4.862 125.306 120.500 -0.094 0.000 2.295 66 R HA 0.703 5.043 4.340 0.000 0.000 0.324 66 R C -1.219 175.120 176.300 0.065 0.000 0.968 66 R CA -0.577 55.514 56.100 -0.015 0.000 0.837 66 R CB 1.394 31.574 30.300 -0.199 0.000 1.133 66 R HN 0.507 nan 8.270 nan 0.000 0.450 70 E N 0.509 120.797 120.200 0.146 0.000 2.366 70 E HA 0.336 4.687 4.350 0.000 0.000 0.266 70 E C 0.224 176.988 176.600 0.274 0.000 1.051 70 E CA -0.004 56.484 56.400 0.147 0.000 0.884 70 E CB 2.426 32.103 29.700 -0.038 0.000 1.006 70 E HN 0.244 nan 8.360 nan 0.000 0.417 71 D N 0.734 121.272 120.400 0.229 0.000 3.195 71 D HA -0.075 4.565 4.640 0.000 0.000 0.245 71 D C -0.068 176.421 176.300 0.315 0.000 1.462 71 D CA -0.087 54.086 54.000 0.289 0.000 1.259 71 D CB 0.262 41.151 40.800 0.148 0.000 1.199 71 D HN 0.217 nan 8.370 nan 0.000 0.345 72 N N 1.098 119.884 118.700 0.143 0.000 2.415 72 N HA 0.092 4.833 4.740 0.000 0.000 0.250 72 N C 1.002 176.483 175.510 -0.049 0.000 1.127 72 N CA -0.053 53.042 53.050 0.075 0.000 0.945 72 N CB 0.404 38.923 38.487 0.052 0.000 1.196 72 N HN 0.413 nan 8.380 nan 0.000 0.499 73 I N 0.182 120.624 120.570 -0.214 0.000 3.291 73 I HA 0.059 4.229 4.170 0.000 0.000 0.279 73 I C 0.857 176.855 176.117 -0.199 0.000 1.294 73 I CA 0.420 61.483 61.300 -0.395 0.000 1.428 73 I CB -0.095 37.385 38.000 -0.867 0.000 1.070 73 I HN 0.182 nan 8.210 nan 0.000 0.478 74 N N 1.090 119.728 118.700 -0.104 0.000 2.325 74 N HA 0.142 4.882 4.740 0.000 0.000 0.182 74 N C 0.269 175.772 175.510 -0.011 0.000 1.088 74 N CA 0.616 53.637 53.050 -0.048 0.000 0.879 74 N CB 1.401 39.875 38.487 -0.021 0.000 0.983 74 N HN 0.415 nan 8.380 nan 0.000 0.471 75 V N -1.558 118.357 119.914 0.002 0.000 2.925 75 V HA 0.472 4.592 4.120 0.000 0.000 0.311 75 V C -0.456 175.659 176.094 0.035 0.000 1.104 75 V CA -0.840 61.472 62.300 0.021 0.000 0.954 75 V CB 2.250 34.084 31.823 0.018 0.000 1.022 75 V HN -0.278 nan 8.190 nan 0.000 0.427 76 V N 5.154 125.093 119.914 0.041 0.000 2.415 76 V HA 0.276 4.396 4.120 0.000 0.000 0.267 76 V C 1.109 177.209 176.094 0.009 0.000 1.042 76 V CA 0.353 62.673 62.300 0.034 0.000 1.000 76 V CB 0.361 32.191 31.823 0.012 0.000 1.015 76 V HN 1.074 nan 8.190 nan 0.000 0.478 77 E N 3.688 123.896 120.200 0.012 0.000 2.474 77 E HA 0.261 4.611 4.350 0.000 0.000 0.195 77 E C 1.558 178.155 176.600 -0.005 0.000 1.039 77 E CA 0.539 56.944 56.400 0.008 0.000 0.881 77 E CB 0.605 30.319 29.700 0.023 0.000 0.970 77 E HN 1.029 nan 8.360 nan 0.000 0.486 78 G N 2.106 110.892 108.800 -0.024 0.000 2.157 78 G HA2 -0.251 3.709 3.960 0.000 0.000 0.239 78 G HA3 -0.251 3.709 3.960 0.000 0.000 0.239 78 G C 0.377 175.255 174.900 -0.036 0.000 0.982 78 G CA 0.257 45.333 45.100 -0.041 0.000 0.650 78 G HN 0.288 nan 8.290 nan 0.000 0.527 79 N N 0.280 118.968 118.700 -0.019 0.000 2.187 79 N HA 0.350 5.090 4.740 0.000 0.000 0.212 79 N C 0.243 175.747 175.510 -0.010 0.000 1.152 79 N CA -0.047 52.998 53.050 -0.010 0.000 0.872 79 N CB 0.545 39.039 38.487 0.012 0.000 1.025 79 N HN 0.489 nan 8.380 nan 0.000 0.514 80 E N 1.027 121.207 120.200 -0.034 0.000 2.398 80 E HA 0.157 4.507 4.350 0.000 0.000 0.263 80 E C -0.283 176.273 176.600 -0.073 0.000 1.046 80 E CA 0.339 56.727 56.400 -0.020 0.000 0.908 80 E CB 0.547 30.218 29.700 -0.049 0.000 0.963 80 E HN 0.172 nan 8.360 nan 0.000 0.431 81 Q N 1.725 121.541 119.800 0.028 0.000 2.310 81 Q HA 0.394 4.734 4.340 0.000 0.000 0.270 81 Q C -1.004 175.128 176.000 0.220 0.000 1.025 81 Q CA -0.238 55.579 55.803 0.023 0.000 0.772 81 Q CB 1.529 30.287 28.738 0.034 0.000 1.253 81 Q HN 0.485 nan 8.270 nan 0.000 0.450 82 F N 4.059 123.991 119.950 -0.031 0.000 2.388 82 F HA 0.556 5.083 4.527 0.000 0.000 0.358 82 F C 0.063 175.839 175.800 -0.039 0.000 1.122 82 F CA -0.984 56.993 58.000 -0.039 0.000 1.056 82 F CB 0.980 39.955 39.000 -0.042 0.000 1.155 82 F HN 0.276 nan 8.300 nan 0.000 0.461 83 I N 2.157 122.806 120.570 0.132 0.000 2.533 83 I HA 0.236 4.406 4.170 0.000 0.000 0.290 83 I C -0.295 175.822 176.117 -0.001 0.000 1.056 83 I CA -0.660 60.666 61.300 0.044 0.000 1.057 83 I CB 2.161 40.169 38.000 0.013 0.000 1.240 83 I HN 0.409 nan 8.210 nan 0.000 0.423 84 S N 3.438 119.129 115.700 -0.015 0.000 2.585 84 S HA 0.479 4.949 4.470 0.000 0.000 0.273 84 S C 0.313 174.873 174.600 -0.066 0.000 1.339 84 S CA -0.681 57.495 58.200 -0.041 0.000 1.028 84 S CB 1.234 64.413 63.200 -0.035 0.000 0.906 84 S HN 0.707 nan 8.310 nan 0.000 0.528 85 A N 1.834 124.609 122.820 -0.075 0.000 2.401 85 A HA 0.426 4.746 4.320 0.000 0.000 0.259 85 A C 1.195 178.722 177.584 -0.095 0.000 1.103 85 A CA -0.562 51.416 52.037 -0.099 0.000 0.789 85 A CB 0.121 19.075 19.000 -0.077 0.000 1.035 85 A HN 0.827 nan 8.150 nan 0.000 0.491 86 S N 1.911 117.533 115.700 -0.129 0.000 2.388 86 S HA 0.089 4.560 4.470 0.000 0.000 0.223 86 S C 0.612 175.166 174.600 -0.077 0.000 1.034 86 S CA 0.792 58.931 58.200 -0.102 0.000 0.963 86 S CB -0.078 63.051 63.200 -0.118 0.000 0.827 86 S HN 0.704 nan 8.310 nan 0.000 0.481 87 K N 0.653 120.990 120.400 -0.106 0.000 2.469 87 K HA 0.635 4.955 4.320 0.000 0.000 0.254 87 K C -1.552 175.051 176.600 0.005 0.000 0.939 87 K CA -0.357 55.910 56.287 -0.034 0.000 0.812 87 K CB 2.303 34.784 32.500 -0.032 0.000 1.301 87 K HN -0.052 nan 8.250 nan 0.000 0.433 88 S N 2.111 117.875 115.700 0.107 0.000 2.707 88 S HA 0.485 4.956 4.470 0.000 0.000 0.303 88 S C -0.689 174.035 174.600 0.206 0.000 1.132 88 S CA -0.668 57.642 58.200 0.184 0.000 1.046 88 S CB 0.492 63.868 63.200 0.293 0.000 1.004 88 S HN 0.406 nan 8.310 nan 0.000 0.483 89 I N 3.302 124.005 120.570 0.221 0.000 2.405 89 I HA 0.334 4.504 4.170 0.000 0.000 0.280 89 I C -0.402 175.859 176.117 0.240 0.000 1.027 89 I CA -0.719 60.706 61.300 0.209 0.000 1.161 89 I CB 1.339 39.480 38.000 0.236 0.000 1.300 89 I HN 0.244 nan 8.210 nan 0.000 0.463 90 V N 5.392 125.379 119.914 0.122 0.000 2.649 90 V HA 0.085 4.206 4.120 0.000 0.000 0.292 90 V C 0.669 176.828 176.094 0.109 0.000 1.055 90 V CA -0.425 61.915 62.300 0.066 0.000 1.023 90 V CB 1.078 32.840 31.823 -0.101 0.000 0.992 90 V HN 0.588 nan 8.190 nan 0.000 0.480 91 H N 7.925 126.963 119.070 -0.053 0.000 3.094 91 H HA 0.026 4.582 4.556 0.000 0.000 0.320 91 H C -1.594 173.674 175.328 -0.100 0.000 1.000 91 H CA -1.141 54.738 56.048 -0.282 0.000 1.413 91 H CB 1.530 30.957 29.762 -0.558 0.000 1.405 91 H HN 0.391 nan 8.280 nan 0.000 0.586 92 P HA -0.077 nan 4.420 nan 0.000 0.226 92 P C 0.584 177.902 177.300 0.030 0.000 1.146 92 P CA 0.920 63.948 63.100 -0.120 0.000 0.773 92 P CB 0.420 32.025 31.700 -0.158 0.000 0.772 93 S N -2.278 113.569 115.700 0.246 0.000 2.593 93 S HA 0.102 4.572 4.470 0.000 0.000 0.236 93 S C 0.174 174.889 174.600 0.190 0.000 0.991 93 S CA -0.642 57.696 58.200 0.229 0.000 0.963 93 S CB -0.768 62.573 63.200 0.236 0.000 0.865 93 S HN 0.176 nan 8.310 nan 0.000 0.488 94 Y N 3.699 124.057 120.300 0.097 0.000 2.721 94 Y HA 0.063 4.613 4.550 0.000 0.000 0.329 94 Y C 0.300 176.194 175.900 -0.010 0.000 1.211 94 Y CA 0.282 58.388 58.100 0.009 0.000 1.512 94 Y CB 0.264 38.728 38.460 0.007 0.000 1.249 94 Y HN 0.092 nan 8.280 nan 0.000 0.549 95 N N 4.078 122.428 118.700 -0.585 0.000 2.446 95 N HA 0.044 4.784 4.740 0.000 0.000 0.265 95 N C 0.070 175.100 175.510 -0.801 0.000 0.975 95 N CA 0.194 52.919 53.050 -0.543 0.000 0.928 95 N CB 1.484 39.800 38.487 -0.286 0.000 1.160 95 N HN 0.815 nan 8.380 nan 0.000 0.495 96 S N 2.633 117.905 115.700 -0.714 0.000 2.562 96 S HA 0.074 4.545 4.470 0.000 0.000 0.221 96 S C 1.044 175.468 174.600 -0.294 0.000 0.975 96 S CA 0.116 57.979 58.200 -0.561 0.000 0.918 96 S CB 0.133 63.186 63.200 -0.245 0.000 0.772 96 S HN 0.522 nan 8.310 nan 0.000 0.531 97 N N 1.905 120.440 118.700 -0.276 0.000 2.258 97 N HA -0.030 4.710 4.740 0.000 0.000 0.183 97 N C 1.890 177.245 175.510 -0.258 0.000 1.029 97 N CA 1.984 54.905 53.050 -0.215 0.000 0.857 97 N CB -0.315 38.073 38.487 -0.165 0.000 1.008 97 N HN 0.728 nan 8.380 nan 0.000 0.433 98 T N -0.902 113.494 114.554 -0.262 0.000 3.081 98 T HA 0.202 4.552 4.350 0.000 0.000 0.255 98 T C 1.183 175.691 174.700 -0.320 0.000 1.113 98 T CA 0.146 62.085 62.100 -0.267 0.000 1.082 98 T CB 0.075 68.835 68.868 -0.180 0.000 0.939 98 T HN 0.277 nan 8.240 nan 0.000 0.506 99 L N -0.339 120.703 121.223 -0.302 0.000 4.800 99 L HA -0.176 4.164 4.340 0.000 0.000 0.412 99 L C 0.349 177.214 176.870 -0.010 0.000 1.063 99 L CA 0.311 55.044 54.840 -0.177 0.000 1.114 99 L CB -2.772 39.058 42.059 -0.381 0.000 2.089 99 L HN 0.540 nan 8.230 nan 0.000 0.686 100 N N 1.636 120.294 118.700 -0.069 0.000 2.530 100 N HA 0.102 4.842 4.740 0.000 0.000 0.273 100 N C 0.484 176.023 175.510 0.048 0.000 1.173 100 N CA 0.175 53.230 53.050 0.009 0.000 0.967 100 N CB 0.342 38.812 38.487 -0.029 0.000 1.109 100 N HN 0.291 nan 8.380 nan 0.000 0.453 101 N N 1.753 120.477 118.700 0.041 0.000 2.783 101 N HA -0.181 4.560 4.740 0.000 0.000 0.247 101 N C -1.236 174.251 175.510 -0.038 0.000 1.089 101 N CA 0.492 53.468 53.050 -0.123 0.000 0.690 101 N CB -1.151 37.122 38.487 -0.357 0.000 0.991 101 N HN 0.675 nan 8.380 nan 0.000 0.552 102 D N 1.221 121.656 120.400 0.058 0.000 2.662 102 D HA 0.304 4.944 4.640 0.000 0.000 0.228 102 D C 0.106 176.324 176.300 -0.137 0.000 1.093 102 D CA 0.243 54.270 54.000 0.045 0.000 1.075 102 D CB -0.336 40.589 40.800 0.208 0.000 1.122 102 D HN 0.509 nan 8.370 nan 0.000 0.475 103 I N 1.867 122.300 120.570 -0.227 0.000 2.656 103 I HA 0.402 4.573 4.170 0.000 0.000 0.292 103 I C -1.510 174.585 176.117 -0.036 0.000 1.144 103 I CA -0.880 60.307 61.300 -0.187 0.000 1.038 103 I CB 1.737 39.495 38.000 -0.403 0.000 1.244 103 I HN 0.096 nan 8.210 nan 0.000 0.420 104 M N 7.850 127.492 119.600 0.070 0.000 2.465 104 M HA 0.562 5.042 4.480 0.000 0.000 0.284 104 M C -2.415 174.020 176.300 0.225 0.000 1.212 104 M CA -0.600 54.804 55.300 0.173 0.000 0.910 104 M CB 2.365 35.012 32.600 0.078 0.000 1.725 104 M HN 0.500 nan 8.290 nan 0.000 0.477 105 L N 4.474 125.871 121.223 0.289 0.000 2.346 105 L HA 0.679 5.019 4.340 0.000 0.000 0.276 105 L C -1.140 175.923 176.870 0.321 0.000 1.006 105 L CA -0.763 54.265 54.840 0.313 0.000 0.817 105 L CB 2.234 44.455 42.059 0.270 0.000 1.272 105 L HN 0.699 nan 8.230 nan 0.000 0.421 106 I N 2.867 123.590 120.570 0.256 0.000 2.418 106 I HA 0.345 4.515 4.170 0.000 0.000 0.287 106 I C -0.340 175.620 176.117 -0.262 0.000 1.008 106 I CA -0.616 60.705 61.300 0.035 0.000 1.104 106 I CB 1.942 39.951 38.000 0.015 0.000 1.264 106 I HN 0.504 nan 8.210 nan 0.000 0.438 107 K N 7.021 127.040 120.400 -0.635 0.000 2.201 107 K HA 0.529 4.849 4.320 0.000 0.000 0.278 107 K C -0.778 175.495 176.600 -0.546 0.000 1.027 107 K CA -0.566 55.038 56.287 -1.138 0.000 0.909 107 K CB 1.042 32.706 32.500 -1.392 0.000 1.062 107 K HN 0.584 nan 8.250 nan 0.000 0.465 108 L N 4.815 125.763 121.223 -0.458 0.000 2.397 108 L HA 0.099 4.439 4.340 0.000 0.000 0.271 108 L C 1.506 178.254 176.870 -0.202 0.000 1.148 108 L CA -0.066 54.629 54.840 -0.241 0.000 0.825 108 L CB 0.821 42.784 42.059 -0.161 0.000 1.117 108 L HN 0.784 nan 8.230 nan 0.000 0.456 109 K N 0.867 121.189 120.400 -0.130 0.000 2.063 109 K HA -0.123 4.198 4.320 0.000 0.000 0.208 109 K C 0.619 177.172 176.600 -0.079 0.000 1.048 109 K CA 1.450 57.679 56.287 -0.095 0.000 0.928 109 K CB 0.097 32.561 32.500 -0.060 0.000 0.713 109 K HN 0.783 nan 8.250 nan 0.000 0.442 110 S N -1.432 114.227 115.700 -0.067 0.000 2.661 110 S HA 0.658 5.128 4.470 0.000 0.000 0.285 110 S C -0.915 173.657 174.600 -0.046 0.000 1.138 110 S CA -1.090 57.080 58.200 -0.050 0.000 0.855 110 S CB 1.979 65.162 63.200 -0.029 0.000 1.136 110 S HN 0.114 nan 8.310 nan 0.000 0.484 111 A N 0.985 123.789 122.820 -0.028 0.000 2.450 111 A HA 0.700 5.021 4.320 0.000 0.000 0.255 111 A C 0.806 178.389 177.584 -0.002 0.000 1.096 111 A CA -0.083 51.946 52.037 -0.013 0.000 0.778 111 A CB -0.637 18.366 19.000 0.004 0.000 1.031 111 A HN 1.628 nan 8.150 nan 0.000 0.494 112 A N 2.524 125.348 122.820 0.007 0.000 2.386 112 A HA 0.513 4.834 4.320 0.000 0.000 0.246 112 A C 0.839 178.434 177.584 0.019 0.000 1.089 112 A CA 0.311 52.358 52.037 0.017 0.000 0.790 112 A CB -0.177 18.841 19.000 0.031 0.000 1.042 112 A HN 1.636 nan 8.150 nan 0.000 0.497 113 S N 0.322 116.033 115.700 0.017 0.000 2.475 113 S HA 0.546 5.016 4.470 0.000 0.000 0.281 113 S C -0.589 174.027 174.600 0.027 0.000 1.198 113 S CA -0.643 57.568 58.200 0.019 0.000 1.063 113 S CB 0.639 63.846 63.200 0.011 0.000 0.972 113 S HN 0.432 nan 8.310 nan 0.000 0.486 114 L N 4.245 125.487 121.223 0.031 0.000 2.281 114 L HA 0.447 4.788 4.340 0.000 0.000 0.285 114 L C 0.456 177.346 176.870 0.032 0.000 1.074 114 L CA 0.372 55.235 54.840 0.038 0.000 0.817 114 L CB -0.057 42.028 42.059 0.045 0.000 1.168 114 L HN 1.004 nan 8.230 nan 0.000 0.434 115 N N -0.326 118.394 118.700 0.034 0.000 3.630 115 N HA 0.348 5.088 4.740 0.000 0.000 0.345 115 N C 0.416 175.946 175.510 0.033 0.000 1.621 115 N CA -0.134 52.933 53.050 0.029 0.000 0.678 115 N CB 0.249 38.749 38.487 0.021 0.000 2.628 115 N HN 0.178 nan 8.380 nan 0.000 0.616 116 S N -1.653 114.064 115.700 0.029 0.000 2.503 116 S HA 0.169 4.639 4.470 0.000 0.000 0.217 116 S C 1.079 175.697 174.600 0.031 0.000 0.999 116 S CA -0.192 58.027 58.200 0.031 0.000 0.914 116 S CB -0.249 62.966 63.200 0.025 0.000 0.782 116 S HN 0.410 nan 8.310 nan 0.000 0.520 117 R N 0.785 121.302 120.500 0.028 0.000 2.300 117 R HA 0.326 4.666 4.340 0.000 0.000 0.199 117 R C -0.527 175.793 176.300 0.032 0.000 0.920 117 R CA 0.240 56.356 56.100 0.027 0.000 1.046 117 R CB 0.305 30.621 30.300 0.026 0.000 0.984 117 R HN 0.321 nan 8.270 nan 0.000 0.493 118 V N 0.812 120.750 119.914 0.041 0.000 2.610 118 V HA 0.570 4.691 4.120 0.000 0.000 0.288 118 V C -0.885 175.249 176.094 0.067 0.000 1.055 118 V CA -0.894 61.438 62.300 0.053 0.000 0.902 118 V CB 1.587 33.440 31.823 0.050 0.000 1.030 118 V HN 0.218 nan 8.190 nan 0.000 0.448 119 A N 3.279 126.154 122.820 0.092 0.000 2.574 119 A HA 0.955 5.275 4.320 0.000 0.000 0.297 119 A C -0.198 177.483 177.584 0.162 0.000 1.062 119 A CA -0.111 51.994 52.037 0.112 0.000 0.686 119 A CB 2.112 21.180 19.000 0.113 0.000 1.285 119 A HN 1.128 nan 8.150 nan 0.000 0.403 120 S N 0.408 116.189 115.700 0.135 0.000 2.707 120 S HA 0.784 5.255 4.470 0.000 0.000 0.276 120 S C -0.249 174.412 174.600 0.102 0.000 1.179 120 S CA -0.356 57.928 58.200 0.140 0.000 0.992 120 S CB 1.051 64.309 63.200 0.097 0.000 1.030 120 S HN 1.370 nan 8.310 nan 0.000 0.554 121 I N 0.916 121.499 120.570 0.021 0.000 2.530 121 I HA 0.472 4.642 4.170 0.000 0.000 0.297 121 I C -0.371 175.691 176.117 -0.091 0.000 1.011 121 I CA -0.386 60.817 61.300 -0.161 0.000 1.107 121 I CB 1.979 39.664 38.000 -0.526 0.000 1.285 121 I HN 0.803 nan 8.210 nan 0.000 0.436 122 S N 6.828 122.472 115.700 -0.093 0.000 2.549 122 S HA 0.441 4.911 4.470 0.000 0.000 0.279 122 S C 0.002 174.573 174.600 -0.049 0.000 1.321 122 S CA -0.580 57.589 58.200 -0.051 0.000 1.054 122 S CB 0.211 63.384 63.200 -0.045 0.000 0.899 122 S HN 0.471 nan 8.310 nan 0.000 0.497 123 L N 4.498 125.709 121.223 -0.020 0.000 2.461 123 L HA 0.234 4.574 4.340 0.000 0.000 0.272 123 L C -1.749 175.116 176.870 -0.008 0.000 1.197 123 L CA -1.649 53.190 54.840 -0.001 0.000 0.836 123 L CB -0.145 41.922 42.059 0.014 0.000 1.105 123 L HN 0.387 nan 8.230 nan 0.000 0.477 124 P HA 0.137 nan 4.420 nan 0.000 0.274 124 P C -0.533 176.764 177.300 -0.006 0.000 1.237 124 P CA -0.407 62.686 63.100 -0.012 0.000 0.793 124 P CB 0.655 32.346 31.700 -0.015 0.000 0.977 128 c N 2.336 120.903 118.600 -0.054 0.000 2.637 128 c HA 0.719 5.289 4.570 0.000 0.000 0.418 128 c C 1.502 175.524 174.090 -0.113 0.000 1.319 128 c CA 0.136 56.414 56.329 -0.085 0.000 1.949 128 c CB -0.758 41.706 42.510 -0.077 0.000 2.639 128 c HN 1.040 nan 8.230 nan 0.000 0.594 129 A N 4.084 126.802 122.820 -0.170 0.000 2.445 129 A HA 0.498 4.818 4.320 0.000 0.000 0.242 129 A C 0.665 178.143 177.584 -0.177 0.000 1.075 129 A CA -0.054 51.873 52.037 -0.184 0.000 0.777 129 A CB 0.176 19.017 19.000 -0.264 0.000 1.013 129 A HN 1.054 nan 8.150 nan 0.000 0.493 133 G N 1.509 110.277 108.800 -0.053 0.000 2.155 133 G HA2 -0.119 3.841 3.960 0.000 0.000 0.257 133 G HA3 -0.119 3.841 3.960 0.000 0.000 0.257 133 G C 0.444 175.312 174.900 -0.052 0.000 0.983 133 G CA 0.836 45.906 45.100 -0.050 0.000 0.676 133 G HN 1.698 nan 8.290 nan 0.000 0.528 134 T N 0.940 115.452 114.554 -0.069 0.000 2.928 134 T HA 0.359 4.709 4.350 0.000 0.000 0.305 134 T C 0.402 175.064 174.700 -0.063 0.000 1.035 134 T CA 0.321 62.380 62.100 -0.068 0.000 1.145 134 T CB 1.386 70.195 68.868 -0.098 0.000 0.963 134 T HN 0.369 nan 8.240 nan 0.000 0.545 135 Q N 1.311 121.087 119.800 -0.040 0.000 2.257 135 Q HA 0.398 4.738 4.340 0.000 0.000 0.255 135 Q C -0.876 175.111 176.000 -0.021 0.000 0.920 135 Q CA -0.529 55.259 55.803 -0.024 0.000 0.927 135 Q CB 0.818 29.559 28.738 0.006 0.000 1.229 135 Q HN 0.755 nan 8.270 nan 0.000 0.433 136 c N 2.402 120.988 118.600 -0.022 0.000 2.595 136 c HA 0.592 5.162 4.570 0.000 0.000 0.338 136 c C -0.554 173.545 174.090 0.015 0.000 1.219 136 c CA -0.876 55.442 56.329 -0.019 0.000 1.811 136 c CB 1.051 43.527 42.510 -0.056 0.000 2.313 136 c HN 0.738 nan 8.230 nan 0.000 0.499 137 L N 2.508 123.747 121.223 0.027 0.000 2.280 137 L HA 0.624 4.964 4.340 0.000 0.000 0.287 137 L C -0.650 176.233 176.870 0.022 0.000 1.023 137 L CA 0.111 54.977 54.840 0.044 0.000 0.819 137 L CB 0.236 42.340 42.059 0.076 0.000 1.212 137 L HN 0.528 nan 8.230 nan 0.000 0.420 138 I N 4.405 124.974 120.570 -0.002 0.000 2.336 138 I HA 0.494 4.664 4.170 0.000 0.000 0.292 138 I C -0.040 176.049 176.117 -0.046 0.000 0.991 138 I CA -0.325 60.972 61.300 -0.005 0.000 1.227 138 I CB 1.419 39.423 38.000 0.008 0.000 1.366 138 I HN 0.691 nan 8.210 nan 0.000 0.466 139 S N 3.802 119.463 115.700 -0.065 0.000 2.599 139 S HA 1.010 5.481 4.470 0.000 0.000 0.287 139 S C -0.372 174.097 174.600 -0.217 0.000 1.105 139 S CA -0.785 57.301 58.200 -0.190 0.000 0.899 139 S CB 2.585 65.639 63.200 -0.243 0.000 1.100 139 S HN 1.042 nan 8.310 nan 0.000 0.482 140 G N -0.304 108.273 108.800 -0.372 0.000 2.328 140 G HA2 0.404 4.364 3.960 0.000 0.000 0.295 140 G HA3 0.404 4.364 3.960 0.000 0.000 0.295 140 G C -1.470 173.156 174.900 -0.457 0.000 1.413 140 G CA -0.833 44.069 45.100 -0.331 0.000 0.817 140 G HN 0.647 nan 8.290 nan 0.000 0.546 141 W N 1.280 122.535 121.300 -0.074 0.000 3.015 141 W HA 0.424 5.084 4.660 0.000 0.000 0.429 141 W C 0.886 177.417 176.519 0.020 0.000 0.976 141 W CA -0.165 57.086 57.345 -0.157 0.000 2.086 141 W CB 0.979 30.120 29.460 -0.531 0.000 1.125 141 W HN 0.786 nan 8.180 nan 0.000 0.721 142 G N 0.942 109.887 108.800 0.242 0.000 2.543 142 G HA2 0.003 3.963 3.960 0.000 0.000 0.290 142 G HA3 0.003 3.963 3.960 0.000 0.000 0.290 142 G C -0.048 174.933 174.900 0.135 0.000 1.310 142 G CA -0.519 44.772 45.100 0.319 0.000 1.025 142 G HN -0.100 nan 8.290 nan 0.000 0.502 143 N N -0.406 118.262 118.700 -0.054 0.000 2.412 143 N HA -0.016 4.725 4.740 0.000 0.000 0.258 143 N C 1.484 176.882 175.510 -0.186 0.000 1.236 143 N CA 0.726 53.512 53.050 -0.441 0.000 0.882 143 N CB 1.044 39.270 38.487 -0.434 0.000 1.066 143 N HN 0.501 nan 8.380 nan 0.000 0.465 144 T N -0.639 113.801 114.554 -0.191 0.000 3.105 144 T HA 0.230 4.580 4.350 0.000 0.000 0.253 144 T C 0.117 174.767 174.700 -0.082 0.000 1.047 144 T CA 0.005 62.047 62.100 -0.096 0.000 0.944 144 T CB 0.172 69.002 68.868 -0.063 0.000 1.016 144 T HN 0.131 nan 8.240 nan 0.000 0.544 145 K N 1.140 121.473 120.400 -0.111 0.000 2.207 145 K HA 0.620 4.940 4.320 0.000 0.000 0.255 145 K C 0.762 177.331 176.600 -0.051 0.000 0.941 145 K CA -0.745 55.500 56.287 -0.070 0.000 0.825 145 K CB 1.860 34.319 32.500 -0.069 0.000 1.119 145 K HN -0.010 nan 8.250 nan 0.000 0.430 146 S N 0.319 116.003 115.700 -0.026 0.000 2.395 146 S HA 0.017 4.487 4.470 0.000 0.000 0.225 146 S C 0.115 174.712 174.600 -0.006 0.000 1.027 146 S CA 0.570 58.764 58.200 -0.009 0.000 0.965 146 S CB 0.208 63.408 63.200 0.000 0.000 0.812 146 S HN 0.534 nan 8.310 nan 0.000 0.482 147 S N 0.098 115.792 115.700 -0.009 0.000 2.736 147 S HA 0.668 5.138 4.470 0.000 0.000 0.285 147 S C -0.023 174.570 174.600 -0.011 0.000 1.163 147 S CA -0.255 57.943 58.200 -0.004 0.000 1.025 147 S CB 1.568 64.770 63.200 0.003 0.000 1.030 147 S HN 0.727 nan 8.310 nan 0.000 0.486 148 G N 1.816 110.609 108.800 -0.012 0.000 2.434 148 G HA2 0.178 4.138 3.960 0.000 0.000 0.671 148 G HA3 0.178 4.138 3.960 0.000 0.000 0.671 148 G C -1.117 173.754 174.900 -0.049 0.000 1.280 148 G CA -0.755 44.333 45.100 -0.020 0.000 0.975 148 G HN 0.772 nan 8.290 nan 0.000 0.510 149 T N 0.066 114.587 114.554 -0.056 0.000 3.011 149 T HA 0.702 5.052 4.350 0.000 0.000 0.303 149 T C -0.581 174.053 174.700 -0.110 0.000 0.997 149 T CA 0.249 62.285 62.100 -0.107 0.000 1.007 149 T CB 1.553 70.430 68.868 0.015 0.000 1.017 149 T HN 1.609 nan 8.240 nan 0.000 0.443 150 S N 2.820 118.362 115.700 -0.264 0.000 2.325 150 S HA 0.388 4.858 4.470 0.000 0.000 0.228 150 S C -1.652 172.827 174.600 -0.202 0.000 0.942 150 S CA -0.607 57.512 58.200 -0.135 0.000 1.070 150 S CB 0.130 63.286 63.200 -0.074 0.000 1.232 150 S HN 0.551 nan 8.310 nan 0.000 0.405 151 Y N 4.498 124.828 120.300 0.049 0.000 2.327 151 Y HA 0.465 5.015 4.550 0.000 0.000 0.336 151 Y C -1.513 174.425 175.900 0.063 0.000 1.035 151 Y CA -1.363 56.776 58.100 0.064 0.000 1.165 151 Y CB 0.667 39.171 38.460 0.075 0.000 1.181 151 Y HN 0.464 nan 8.280 nan 0.000 0.494 152 P HA 0.183 nan 4.420 nan 0.000 0.279 152 P C -0.297 177.115 177.300 0.186 0.000 1.276 152 P CA -0.313 62.876 63.100 0.147 0.000 0.801 152 P CB 1.539 33.302 31.700 0.105 0.000 1.127 153 D N -1.033 119.458 120.400 0.150 0.000 2.201 153 D HA 0.007 4.647 4.640 0.000 0.000 0.209 153 D C 0.775 177.220 176.300 0.241 0.000 0.961 153 D CA 0.917 54.999 54.000 0.137 0.000 0.861 153 D CB -0.095 40.756 40.800 0.086 0.000 0.997 153 D HN 0.249 nan 8.370 nan 0.000 0.486 154 V N -0.144 119.904 119.914 0.223 0.000 2.997 154 V HA 0.395 4.515 4.120 0.000 0.000 0.311 154 V C 0.103 176.268 176.094 0.118 0.000 1.066 154 V CA -1.169 61.271 62.300 0.234 0.000 1.039 154 V CB 1.486 33.373 31.823 0.107 0.000 1.081 154 V HN -0.096 nan 8.190 nan 0.000 0.467 155 L N 2.593 123.792 121.223 -0.039 0.000 2.367 155 L HA 0.467 4.807 4.340 0.000 0.000 0.275 155 L C 0.165 176.794 176.870 -0.402 0.000 1.129 155 L CA 0.491 54.974 54.840 -0.596 0.000 0.839 155 L CB 0.292 41.980 42.059 -0.618 0.000 1.133 155 L HN 0.834 nan 8.230 nan 0.000 0.453 156 K N 3.570 123.699 120.400 -0.452 0.000 2.156 156 K HA 0.639 4.960 4.320 0.000 0.000 0.254 156 K C -1.244 175.111 176.600 -0.409 0.000 0.950 156 K CA -0.498 55.575 56.287 -0.356 0.000 0.849 156 K CB 1.469 33.828 32.500 -0.235 0.000 1.100 156 K HN 0.591 nan 8.250 nan 0.000 0.434 157 c N 2.280 120.546 118.600 -0.557 0.000 2.802 157 c HA 0.711 5.281 4.570 0.000 0.000 0.307 157 c C -1.472 172.264 174.090 -0.590 0.000 1.222 157 c CA -0.828 55.136 56.329 -0.608 0.000 1.580 157 c CB 1.079 43.094 42.510 -0.825 0.000 2.119 157 c HN 0.768 nan 8.230 nan 0.000 0.479 158 L N 2.508 123.611 121.223 -0.200 0.000 2.543 158 L HA 0.501 4.841 4.340 0.000 0.000 0.265 158 L C -1.079 175.871 176.870 0.134 0.000 0.945 158 L CA -0.162 54.706 54.840 0.048 0.000 0.869 158 L CB 1.172 43.261 42.059 0.049 0.000 1.294 158 L HN 0.640 nan 8.230 nan 0.000 0.405 159 K N 4.161 124.701 120.400 0.233 0.000 2.248 159 K HA 0.844 5.165 4.320 0.000 0.000 0.281 159 K C -0.854 175.875 176.600 0.215 0.000 1.054 159 K CA -0.235 56.162 56.287 0.184 0.000 0.903 159 K CB 1.523 34.129 32.500 0.176 0.000 1.077 159 K HN 0.669 nan 8.250 nan 0.000 0.474 160 A N 4.559 127.440 122.820 0.101 0.000 2.455 160 A HA 0.577 4.897 4.320 0.000 0.000 0.300 160 A C -2.789 174.727 177.584 -0.113 0.000 1.040 160 A CA -1.636 50.390 52.037 -0.018 0.000 0.697 160 A CB 1.287 20.275 19.000 -0.020 0.000 1.265 160 A HN 0.412 nan 8.150 nan 0.000 0.407 161 P HA 0.450 nan 4.420 nan 0.000 0.281 161 P C -0.382 176.851 177.300 -0.112 0.000 1.249 161 P CA -0.319 62.698 63.100 -0.138 0.000 0.810 161 P CB 0.730 32.337 31.700 -0.155 0.000 1.008 162 I N 1.948 122.470 120.570 -0.079 0.000 2.618 162 I HA 0.052 4.222 4.170 0.000 0.000 0.284 162 I C 0.889 176.996 176.117 -0.018 0.000 1.146 162 I CA 0.018 61.298 61.300 -0.034 0.000 1.425 162 I CB -0.046 37.868 38.000 -0.143 0.000 1.383 162 I HN 0.107 nan 8.210 nan 0.000 0.562 163 L N 5.134 126.384 121.223 0.044 0.000 2.399 163 L HA 0.302 4.642 4.340 0.000 0.000 0.265 163 L C 0.706 177.603 176.870 0.044 0.000 1.089 163 L CA -0.597 54.261 54.840 0.029 0.000 0.802 163 L CB 1.508 43.592 42.059 0.042 0.000 1.180 163 L HN 0.676 nan 8.230 nan 0.000 0.454 164 S N -0.845 114.872 115.700 0.027 0.000 2.562 164 S HA -0.063 4.407 4.470 0.000 0.000 0.281 164 S C 0.882 175.514 174.600 0.053 0.000 1.333 164 S CA -0.447 57.770 58.200 0.030 0.000 1.052 164 S CB 0.964 64.174 63.200 0.017 0.000 0.884 164 S HN 0.790 nan 8.310 nan 0.000 0.506 165 D N 2.790 123.223 120.400 0.054 0.000 2.158 165 D HA -0.159 4.481 4.640 0.000 0.000 0.197 165 D C 1.522 177.861 176.300 0.065 0.000 0.995 165 D CA 1.923 55.965 54.000 0.071 0.000 0.846 165 D CB -0.392 40.443 40.800 0.059 0.000 0.941 165 D HN 0.591 nan 8.370 nan 0.000 0.456 166 S N -0.434 115.294 115.700 0.047 0.000 2.387 166 S HA -0.113 4.357 4.470 0.000 0.000 0.226 166 S C 2.138 176.763 174.600 0.042 0.000 1.026 166 S CA 1.200 59.425 58.200 0.041 0.000 0.972 166 S CB -0.165 63.052 63.200 0.028 0.000 0.814 166 S HN 0.510 nan 8.310 nan 0.000 0.477 167 S N 0.344 116.068 115.700 0.040 0.000 2.461 167 S HA -0.044 4.426 4.470 0.000 0.000 0.228 167 S C 1.984 176.617 174.600 0.055 0.000 1.005 167 S CA 0.619 58.840 58.200 0.036 0.000 0.942 167 S CB -0.900 62.315 63.200 0.024 0.000 0.776 167 S HN 0.565 nan 8.310 nan 0.000 0.514 168 c N 2.210 120.860 118.600 0.082 0.000 2.446 168 c HA 0.104 4.674 4.570 0.000 0.000 0.277 168 c C 2.603 176.788 174.090 0.159 0.000 1.275 168 c CA 1.021 57.427 56.329 0.129 0.000 1.727 168 c CB -1.133 41.454 42.510 0.129 0.000 2.010 168 c HN 0.640 nan 8.230 nan 0.000 0.486 169 K N 0.398 120.870 120.400 0.120 0.000 2.365 169 K HA -0.027 4.293 4.320 0.000 0.000 0.199 169 K C 2.092 178.747 176.600 0.092 0.000 1.045 169 K CA 1.315 57.677 56.287 0.125 0.000 0.962 169 K CB -0.075 32.480 32.500 0.093 0.000 0.759 169 K HN 0.439 nan 8.250 nan 0.000 0.469 170 S N 0.825 116.558 115.700 0.055 0.000 2.425 170 S HA -0.002 4.468 4.470 0.000 0.000 0.225 170 S C 2.059 176.640 174.600 -0.032 0.000 1.024 170 S CA 0.726 58.937 58.200 0.017 0.000 0.951 170 S CB 0.090 63.294 63.200 0.008 0.000 0.796 170 S HN 0.387 nan 8.310 nan 0.000 0.498 171 A N 0.484 123.267 122.820 -0.062 0.000 1.933 171 A HA -0.015 4.305 4.320 0.000 0.000 0.218 171 A C 0.315 177.590 177.584 -0.516 0.000 1.175 171 A CA 1.136 53.007 52.037 -0.277 0.000 0.628 171 A CB -0.364 18.465 19.000 -0.286 0.000 0.814 171 A HN 0.547 nan 8.150 nan 0.000 0.444 172 Y N -0.440 119.895 120.300 0.058 0.000 2.705 172 Y HA 0.335 4.885 4.550 0.000 0.000 0.355 172 Y C -2.692 173.269 175.900 0.102 0.000 1.039 172 Y CA -2.929 55.236 58.100 0.109 0.000 1.233 172 Y CB 0.846 39.428 38.460 0.204 0.000 1.103 172 Y HN 0.082 nan 8.280 nan 0.000 0.624 173 P HA 0.075 nan 4.420 nan 0.000 0.263 173 P C 0.972 178.345 177.300 0.120 0.000 1.195 173 P CA 1.110 64.279 63.100 0.116 0.000 0.762 173 P CB 0.819 32.556 31.700 0.063 0.000 0.799 174 G N 3.434 112.297 108.800 0.105 0.000 2.179 174 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 174 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 174 G C 0.589 175.537 174.900 0.081 0.000 1.010 174 G CA 0.277 45.423 45.100 0.077 0.000 0.736 174 G HN 0.579 nan 8.290 nan 0.000 0.513 175 Q N -1.232 118.652 119.800 0.140 0.000 2.245 175 Q HA 0.332 4.672 4.340 0.000 0.000 0.250 175 Q C 0.809 176.921 176.000 0.186 0.000 0.830 175 Q CA -0.213 55.670 55.803 0.132 0.000 0.950 175 Q CB 1.049 29.917 28.738 0.216 0.000 1.124 175 Q HN 0.502 nan 8.270 nan 0.000 0.502 176 I N 2.454 123.144 120.570 0.200 0.000 2.342 176 I HA 0.160 4.331 4.170 0.000 0.000 0.291 176 I C 0.837 177.030 176.117 0.126 0.000 1.010 176 I CA 0.190 61.602 61.300 0.187 0.000 1.308 176 I CB 0.731 38.834 38.000 0.171 0.000 1.400 176 I HN 0.087 nan 8.210 nan 0.000 0.488 177 T N 1.277 115.903 114.554 0.120 0.000 2.870 177 T HA 0.324 4.674 4.350 0.000 0.000 0.277 177 T C 1.124 175.877 174.700 0.088 0.000 1.000 177 T CA -0.236 61.914 62.100 0.082 0.000 0.982 177 T CB 1.242 70.149 68.868 0.065 0.000 1.249 177 T HN 0.525 nan 8.240 nan 0.000 0.589 178 S N 0.205 115.942 115.700 0.062 0.000 2.515 178 S HA -0.035 4.435 4.470 0.000 0.000 0.231 178 S C 1.150 175.794 174.600 0.074 0.000 0.987 178 S CA 0.138 58.371 58.200 0.055 0.000 0.936 178 S CB -0.574 62.638 63.200 0.020 0.000 0.766 178 S HN 0.696 nan 8.310 nan 0.000 0.528 179 N N 0.823 119.581 118.700 0.096 0.000 2.270 179 N HA 0.322 5.062 4.740 0.000 0.000 0.198 179 N C -0.228 175.413 175.510 0.217 0.000 1.117 179 N CA 0.283 53.429 53.050 0.161 0.000 0.845 179 N CB 0.090 38.694 38.487 0.194 0.000 0.980 179 N HN 0.512 nan 8.380 nan 0.000 0.486 180 M N 0.239 119.950 119.600 0.185 0.000 2.578 180 M HA 0.445 4.925 4.480 0.000 0.000 0.321 180 M C -0.622 175.810 176.300 0.219 0.000 1.182 180 M CA -0.993 54.394 55.300 0.146 0.000 0.965 180 M CB 1.857 34.527 32.600 0.117 0.000 1.694 180 M HN -0.067 nan 8.290 nan 0.000 0.461 181 F N -1.117 118.884 119.950 0.086 0.000 2.691 181 F HA 0.891 5.418 4.527 0.000 0.000 0.334 181 F C -1.282 174.562 175.800 0.074 0.000 1.107 181 F CA -1.264 56.777 58.000 0.068 0.000 0.991 181 F CB 0.946 39.980 39.000 0.057 0.000 1.400 181 F HN 0.437 nan 8.300 nan 0.000 0.503 182 c N 1.537 120.277 118.600 0.233 0.000 2.507 182 c HA 0.906 5.476 4.570 0.000 0.000 0.319 182 c C -0.320 173.920 174.090 0.251 0.000 1.208 182 c CA -0.353 56.062 56.329 0.143 0.000 1.619 182 c CB 0.705 43.277 42.510 0.103 0.000 2.230 182 c HN 1.011 nan 8.230 nan 0.000 0.492 183 A N 2.751 125.705 122.820 0.223 0.000 2.569 183 A HA 0.651 4.971 4.320 0.000 0.000 0.282 183 A C -1.470 176.144 177.584 0.051 0.000 1.165 183 A CA -0.305 51.797 52.037 0.110 0.000 0.747 183 A CB 0.231 19.220 19.000 -0.018 0.000 1.215 183 A HN 0.807 nan 8.150 nan 0.000 0.431 184 Y N 3.205 123.536 120.300 0.051 0.000 2.367 184 Y HA 0.258 4.808 4.550 0.000 0.000 0.342 184 Y C 1.179 177.095 175.900 0.027 0.000 0.979 184 Y CA -0.818 57.303 58.100 0.035 0.000 1.161 184 Y CB 1.176 39.654 38.460 0.030 0.000 1.155 184 Y HN 0.534 nan 8.280 nan 0.000 0.503 185 L N 2.726 124.024 121.223 0.125 0.000 2.362 185 L HA -0.162 4.178 4.340 0.000 0.000 0.219 185 L C 2.072 178.989 176.870 0.078 0.000 1.134 185 L CA 1.474 56.358 54.840 0.073 0.000 0.807 185 L CB -0.776 41.307 42.059 0.041 0.000 0.927 185 L HN 0.789 nan 8.230 nan 0.000 0.447 186 E N 0.527 120.796 120.200 0.114 0.000 2.347 186 E HA 0.054 4.405 4.350 0.000 0.000 0.196 186 E C 0.776 177.416 176.600 0.067 0.000 1.008 186 E CA 0.610 57.057 56.400 0.077 0.000 0.852 186 E CB -0.024 29.710 29.700 0.058 0.000 0.783 186 E HN 0.295 nan 8.360 nan 0.000 0.505 187 G N 1.878 110.738 108.800 0.101 0.000 3.110 187 G HA2 -0.236 3.724 3.960 0.000 0.000 0.506 187 G HA3 -0.236 3.724 3.960 0.000 0.000 0.506 187 G C -0.737 174.188 174.900 0.043 0.000 1.077 187 G CA -0.171 44.971 45.100 0.070 0.000 0.960 187 G HN 0.266 nan 8.290 nan 0.000 0.434 188 K N 0.439 120.863 120.400 0.041 0.000 6.958 188 K HA -0.055 4.266 4.320 0.000 0.000 0.740 188 K C -0.345 176.361 176.600 0.177 0.000 2.386 188 K CA 1.524 57.863 56.287 0.088 0.000 1.731 188 K CB -0.156 32.368 32.500 0.041 0.000 1.907 188 K HN 0.970 nan 8.250 nan 0.000 0.304 189 D N -0.206 120.271 120.400 0.128 0.000 2.738 189 D HA 0.298 4.938 4.640 0.000 0.000 0.308 189 D C -1.291 175.070 176.300 0.102 0.000 1.311 189 D CA 0.093 54.172 54.000 0.131 0.000 0.799 189 D CB 1.416 42.275 40.800 0.097 0.000 1.332 189 D HN 0.349 nan 8.370 nan 0.000 0.441 190 S N -0.480 115.288 115.700 0.114 0.000 2.651 190 S HA 0.808 5.278 4.470 0.000 0.000 0.291 190 S C -0.165 174.467 174.600 0.053 0.000 1.141 190 S CA -0.485 57.770 58.200 0.092 0.000 1.027 190 S CB 1.543 64.835 63.200 0.152 0.000 1.043 190 S HN 0.660 nan 8.310 nan 0.000 0.530 191 c N 0.721 119.359 118.600 0.063 0.000 3.321 191 c HA 0.571 5.141 4.570 0.000 0.000 0.363 191 c C -1.087 173.073 174.090 0.115 0.000 1.705 191 c CA -0.483 55.883 56.329 0.062 0.000 1.298 191 c CB 0.967 43.496 42.510 0.031 0.000 2.086 191 c HN 1.024 nan 8.230 nan 0.000 0.438 192 Q N 0.720 120.604 119.800 0.139 0.000 2.262 192 Q HA 0.403 4.743 4.340 0.000 0.000 0.298 192 Q C 0.903 177.109 176.000 0.342 0.000 1.083 192 Q CA 2.113 58.050 55.803 0.224 0.000 0.962 192 Q CB 0.089 28.966 28.738 0.232 0.000 1.104 192 Q HN 1.375 nan 8.270 nan 0.000 0.376 193 G N 2.693 111.694 108.800 0.336 0.000 2.352 193 G HA2 -0.202 3.758 3.960 0.000 0.000 0.204 193 G HA3 -0.202 3.758 3.960 0.000 0.000 0.204 193 G C 0.583 175.710 174.900 0.380 0.000 1.004 193 G CA 0.085 45.433 45.100 0.413 0.000 0.648 193 G HN 0.601 nan 8.290 nan 0.000 0.491 194 D N 1.373 121.929 120.400 0.259 0.000 2.327 194 D HA 0.327 4.967 4.640 0.000 0.000 0.205 194 D C 1.950 178.349 176.300 0.165 0.000 0.989 194 D CA 1.071 55.190 54.000 0.198 0.000 0.873 194 D CB -0.221 40.663 40.800 0.140 0.000 0.955 194 D HN 0.818 nan 8.370 nan 0.000 0.515 195 S N 0.108 115.914 115.700 0.177 0.000 2.810 195 S HA 0.224 4.694 4.470 0.000 0.000 0.329 195 S C 1.535 176.160 174.600 0.041 0.000 1.231 195 S CA 1.006 59.312 58.200 0.176 0.000 1.042 195 S CB -0.257 63.180 63.200 0.394 0.000 0.756 195 S HN 0.377 nan 8.310 nan 0.000 0.504 196 G N 1.870 110.681 108.800 0.018 0.000 2.225 196 G HA2 0.011 3.972 3.960 0.000 0.000 0.254 196 G HA3 0.011 3.972 3.960 0.000 0.000 0.254 196 G C 0.909 175.838 174.900 0.048 0.000 0.988 196 G CA 0.510 45.598 45.100 -0.019 0.000 0.625 196 G HN 1.917 nan 8.290 nan 0.000 0.527 197 G N 0.543 109.396 108.800 0.089 0.000 2.599 197 G HA2 0.619 4.579 3.960 0.000 0.000 0.264 197 G HA3 0.619 4.579 3.960 0.000 0.000 0.264 197 G C -2.105 172.878 174.900 0.139 0.000 1.200 197 G CA -0.461 44.706 45.100 0.111 0.000 0.896 197 G HN 0.284 nan 8.290 nan 0.000 0.536 198 P HA 0.282 nan 4.420 nan 0.000 0.278 198 P C -0.567 176.803 177.300 0.116 0.000 1.238 198 P CA -0.433 62.765 63.100 0.163 0.000 0.794 198 P CB 1.612 33.484 31.700 0.286 0.000 0.955 199 V N 3.688 123.650 119.914 0.081 0.000 2.293 199 V HA 0.182 4.302 4.120 0.000 0.000 0.275 199 V C 0.226 176.331 176.094 0.019 0.000 1.021 199 V CA -0.605 61.699 62.300 0.007 0.000 0.815 199 V CB 1.365 33.141 31.823 -0.078 0.000 1.025 199 V HN 0.241 nan 8.190 nan 0.000 0.448 200 V N 4.209 124.131 119.914 0.013 0.000 2.347 200 V HA 0.378 4.498 4.120 0.000 0.000 0.280 200 V C -0.102 175.975 176.094 -0.028 0.000 1.021 200 V CA -0.255 62.028 62.300 -0.029 0.000 0.847 200 V CB 1.435 33.231 31.823 -0.045 0.000 0.990 200 V HN 0.951 nan 8.190 nan 0.000 0.444 201 c N 3.162 121.732 118.600 -0.051 0.000 2.346 201 c HA 0.479 5.049 4.570 0.000 0.000 0.326 201 c C 0.853 174.913 174.090 -0.050 0.000 1.224 201 c CA -0.857 55.441 56.329 -0.052 0.000 1.408 201 c CB 0.265 42.724 42.510 -0.085 0.000 2.089 201 c HN 0.993 nan 8.230 nan 0.000 0.456 202 S N 1.907 117.587 115.700 -0.033 0.000 3.484 202 S HA -0.104 4.366 4.470 0.000 0.000 0.384 202 S C 1.296 175.874 174.600 -0.036 0.000 0.932 202 S CA 1.377 59.561 58.200 -0.028 0.000 1.293 202 S CB -1.334 61.848 63.200 -0.030 0.000 0.919 202 S HN 2.254 nan 8.310 nan 0.000 0.540 203 G N 0.055 108.832 108.800 -0.039 0.000 2.186 203 G HA2 -0.350 3.610 3.960 0.000 0.000 0.266 203 G HA3 -0.350 3.610 3.960 0.000 0.000 0.266 203 G C 0.054 174.896 174.900 -0.098 0.000 0.982 203 G CA 1.250 46.313 45.100 -0.060 0.000 0.670 203 G HN 0.705 nan 8.290 nan 0.000 0.533 210 Q N 2.087 121.901 119.800 0.023 0.000 2.297 210 Q HA 0.447 4.787 4.340 0.000 0.000 0.203 210 Q C 0.687 176.838 176.000 0.252 0.000 0.931 210 Q CA 0.911 56.742 55.803 0.046 0.000 0.885 210 Q CB 1.315 29.987 28.738 -0.109 0.000 0.991 210 Q HN 0.742 nan 8.270 nan 0.000 0.498 211 G N 0.089 109.069 108.800 0.301 0.000 2.680 211 G HA2 0.685 4.646 3.960 0.000 0.000 0.290 211 G HA3 0.685 4.646 3.960 0.000 0.000 0.290 211 G C -1.342 173.699 174.900 0.234 0.000 1.355 211 G CA -0.590 44.752 45.100 0.403 0.000 0.903 211 G HN 0.027 nan 8.290 nan 0.000 0.474 212 I N 0.663 121.371 120.570 0.231 0.000 2.478 212 I HA 0.224 4.394 4.170 0.000 0.000 0.287 212 I C -0.082 176.184 176.117 0.249 0.000 1.042 212 I CA -0.969 60.444 61.300 0.189 0.000 1.067 212 I CB 2.375 40.438 38.000 0.106 0.000 1.233 212 I HN 0.165 nan 8.210 nan 0.000 0.431 213 V N 5.083 125.161 119.914 0.274 0.000 2.539 213 V HA -0.038 4.082 4.120 0.000 0.000 0.300 213 V C 0.802 176.926 176.094 0.050 0.000 1.019 213 V CA 0.824 63.209 62.300 0.141 0.000 1.160 213 V CB 0.666 32.598 31.823 0.181 0.000 0.901 213 V HN 0.981 nan 8.190 nan 0.000 0.481 214 S N 4.796 120.422 115.700 -0.124 0.000 3.597 214 S HA 0.376 4.846 4.470 0.000 0.000 0.206 214 S C -0.100 174.564 174.600 0.106 0.000 0.948 214 S CA 0.054 58.331 58.200 0.129 0.000 0.863 214 S CB 0.605 63.865 63.200 0.100 0.000 1.015 214 S HN 0.897 nan 8.310 nan 0.000 0.616 215 W N 0.337 121.466 121.300 -0.285 0.000 2.961 215 W HA 0.668 5.329 4.660 0.000 0.000 0.368 215 W C -0.523 175.818 176.519 -0.296 0.000 1.213 215 W CA -0.462 56.717 57.345 -0.276 0.000 1.173 215 W CB 0.386 29.689 29.460 -0.261 0.000 1.487 215 W HN 0.621 nan 8.180 nan 0.000 0.585 216 G N 0.199 108.962 108.800 -0.062 0.000 2.495 216 G HA2 0.421 4.381 3.960 0.000 0.000 0.294 216 G HA3 0.421 4.381 3.960 0.000 0.000 0.294 216 G C -1.935 173.093 174.900 0.213 0.000 1.397 216 G CA -0.327 44.684 45.100 -0.148 0.000 0.790 216 G HN 0.654 nan 8.290 nan 0.000 0.486 220 c N 0.707 119.333 118.600 0.043 0.000 3.359 220 c HA 0.805 5.375 4.570 0.000 0.000 0.194 220 c C -0.210 173.902 174.090 0.037 0.000 1.659 220 c CA -0.423 55.927 56.329 0.036 0.000 1.338 220 c CB -1.252 41.274 42.510 0.026 0.000 2.109 220 c HN 0.627 nan 8.230 nan 0.000 0.518 221 Q N 0.205 120.029 119.800 0.040 0.000 3.111 221 Q HA 0.071 4.411 4.340 0.000 0.000 0.187 221 Q C -1.404 174.612 176.000 0.026 0.000 1.020 221 Q CA -0.484 55.336 55.803 0.029 0.000 1.085 221 Q CB 0.920 29.674 28.738 0.026 0.000 2.125 221 Q HN 0.489 nan 8.270 nan 0.000 0.556 222 K N 2.038 122.448 120.400 0.017 0.000 2.489 222 K HA 0.094 4.414 4.320 0.000 0.000 0.278 222 K C 0.233 176.829 176.600 -0.006 0.000 1.000 222 K CA 0.108 56.404 56.287 0.015 0.000 1.012 222 K CB 0.151 32.657 32.500 0.010 0.000 0.903 222 K HN 0.622 nan 8.250 nan 0.000 0.485 223 N N 1.187 119.882 118.700 -0.007 0.000 2.909 223 N HA -0.174 4.566 4.740 0.000 0.000 0.242 223 N C -1.143 174.307 175.510 -0.099 0.000 0.975 223 N CA 1.308 54.331 53.050 -0.043 0.000 0.921 223 N CB -0.785 37.668 38.487 -0.056 0.000 1.112 223 N HN 0.537 nan 8.380 nan 0.000 0.581 224 K N 0.367 120.730 120.400 -0.062 0.000 2.753 224 K HA 0.295 4.615 4.320 0.000 0.000 0.185 224 K C -2.524 174.110 176.600 0.056 0.000 1.071 224 K CA -1.183 55.051 56.287 -0.088 0.000 0.999 224 K CB 1.968 34.428 32.500 -0.067 0.000 1.244 224 K HN 0.021 nan 8.250 nan 0.000 0.594 225 P HA 0.037 nan 4.420 nan 0.000 0.274 225 P C 0.340 177.675 177.300 0.059 0.000 1.246 225 P CA -0.283 62.870 63.100 0.089 0.000 0.795 225 P CB 0.673 32.421 31.700 0.079 0.000 1.006 226 G N 0.013 108.810 108.800 -0.006 0.000 2.544 226 G HA2 0.379 4.339 3.960 0.000 0.000 0.242 226 G HA3 0.379 4.339 3.960 0.000 0.000 0.242 226 G C -0.545 174.056 174.900 -0.498 0.000 1.247 226 G CA -0.377 44.563 45.100 -0.265 0.000 0.840 226 G HN 0.341 nan 8.290 nan 0.000 0.578 227 V N 1.779 121.094 119.914 -0.998 0.000 2.398 227 V HA 0.416 4.536 4.120 0.000 0.000 0.286 227 V C -0.900 174.481 176.094 -1.188 0.000 1.026 227 V CA -0.681 60.921 62.300 -1.162 0.000 0.868 227 V CB 0.611 31.310 31.823 -1.874 0.000 0.982 227 V HN 0.597 nan 8.190 nan 0.000 0.443 228 Y N 0.922 120.813 120.300 -0.683 0.000 2.446 228 Y HA 0.462 5.013 4.550 0.000 0.000 0.345 228 Y C 0.914 176.525 175.900 -0.481 0.000 0.984 228 Y CA -0.833 56.875 58.100 -0.654 0.000 1.058 228 Y CB 1.890 39.657 38.460 -1.154 0.000 1.220 228 Y HN 0.559 nan 8.280 nan 0.000 0.455 229 T N 2.995 117.524 114.554 -0.042 0.000 2.853 229 T HA 0.017 4.367 4.350 0.000 0.000 0.298 229 T C 0.127 174.988 174.700 0.269 0.000 0.978 229 T CA -0.309 61.849 62.100 0.098 0.000 1.152 229 T CB 0.024 68.933 68.868 0.068 0.000 0.914 229 T HN 0.380 nan 8.240 nan 0.000 0.539 230 K N 4.052 124.702 120.400 0.416 0.000 2.167 230 K HA 0.170 4.491 4.320 0.000 0.000 0.275 230 K C 1.049 177.914 176.600 0.441 0.000 1.103 230 K CA -0.328 56.291 56.287 0.553 0.000 0.963 230 K CB -0.131 32.625 32.500 0.427 0.000 1.243 230 K HN 0.397 nan 8.250 nan 0.000 0.407 231 V N 3.403 123.552 119.914 0.391 0.000 2.407 231 V HA -0.334 3.787 4.120 0.000 0.000 0.248 231 V C 2.367 178.620 176.094 0.265 0.000 1.055 231 V CA 1.809 64.316 62.300 0.344 0.000 1.049 231 V CB -0.930 31.032 31.823 0.232 0.000 0.662 231 V HN 1.013 nan 8.190 nan 0.000 0.455 232 c N 0.665 119.354 118.600 0.148 0.000 2.403 232 c HA -0.137 4.433 4.570 0.000 0.000 0.282 232 c C 2.266 176.374 174.090 0.029 0.000 1.297 232 c CA 0.892 57.260 56.329 0.065 0.000 1.785 232 c CB -1.731 40.781 42.510 0.004 0.000 1.963 232 c HN 0.569 nan 8.230 nan 0.000 0.507 233 N N -0.200 118.489 118.700 -0.018 0.000 2.494 233 N HA 0.047 4.787 4.740 0.000 0.000 0.182 233 N C 0.748 176.053 175.510 -0.341 0.000 1.076 233 N CA 0.953 53.861 53.050 -0.237 0.000 0.908 233 N CB -0.369 37.830 38.487 -0.480 0.000 0.967 233 N HN 0.777 nan 8.380 nan 0.000 0.449 234 Y N -1.347 119.023 120.300 0.117 0.000 2.500 234 Y HA 0.265 4.815 4.550 0.000 0.000 0.246 234 Y C 1.715 177.761 175.900 0.243 0.000 1.146 234 Y CA -0.227 57.997 58.100 0.207 0.000 1.230 234 Y CB 0.389 38.995 38.460 0.243 0.000 1.214 234 Y HN -0.189 nan 8.280 nan 0.000 0.526 235 V N -0.851 119.200 119.914 0.227 0.000 2.407 235 V HA -0.260 3.860 4.120 0.000 0.000 0.248 235 V C 2.016 178.185 176.094 0.124 0.000 1.055 235 V CA 2.414 64.809 62.300 0.159 0.000 1.049 235 V CB -0.499 31.375 31.823 0.085 0.000 0.662 235 V HN 0.351 nan 8.190 nan 0.000 0.455 236 S N -1.450 114.325 115.700 0.126 0.000 2.368 236 S HA -0.229 4.241 4.470 0.000 0.000 0.224 236 S C 1.498 176.174 174.600 0.127 0.000 1.029 236 S CA 1.555 59.810 58.200 0.093 0.000 0.988 236 S CB -0.459 62.788 63.200 0.079 0.000 0.838 236 S HN 0.791 nan 8.310 nan 0.000 0.462 237 W N 2.437 123.777 121.300 0.066 0.000 2.338 237 W HA -0.079 4.582 4.660 0.000 0.000 0.304 237 W C 1.632 178.171 176.519 0.035 0.000 1.212 237 W CA 1.061 58.457 57.345 0.085 0.000 1.264 237 W CB -0.435 29.160 29.460 0.225 0.000 1.142 237 W HN 0.190 nan 8.180 nan 0.000 0.512 238 I N 0.642 121.237 120.570 0.043 0.000 2.142 238 I HA -0.327 3.843 4.170 0.000 0.000 0.240 238 I C 2.408 178.294 176.117 -0.384 0.000 1.078 238 I CA 1.760 62.901 61.300 -0.265 0.000 1.343 238 I CB -0.644 37.367 38.000 0.018 0.000 1.046 238 I HN -0.106 nan 8.210 nan 0.000 0.405 239 K N 0.101 120.370 120.400 -0.219 0.000 2.057 239 K HA -0.235 4.085 4.320 0.000 0.000 0.206 239 K C 2.195 178.635 176.600 -0.267 0.000 1.050 239 K CA 1.334 57.486 56.287 -0.224 0.000 0.935 239 K CB -0.123 32.307 32.500 -0.117 0.000 0.715 239 K HN 0.109 nan 8.250 nan 0.000 0.439 240 Q N 0.329 119.988 119.800 -0.236 0.000 2.119 240 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 240 Q C 1.649 177.443 176.000 -0.343 0.000 0.972 240 Q CA 1.892 57.560 55.803 -0.225 0.000 0.847 240 Q CB -0.092 28.563 28.738 -0.137 0.000 0.903 240 Q HN 0.181 nan 8.270 nan 0.000 0.433 241 T N 0.672 114.892 114.554 -0.557 0.000 2.821 241 T HA -0.067 4.283 4.350 0.000 0.000 0.267 241 T C 1.425 175.686 174.700 -0.731 0.000 1.046 241 T CA 0.958 62.654 62.100 -0.673 0.000 1.139 241 T CB -0.105 68.100 68.868 -1.104 0.000 0.871 241 T HN 0.165 nan 8.240 nan 0.000 0.454 242 I N 2.027 122.056 120.570 -0.902 0.000 2.208 242 I HA -0.084 4.086 4.170 0.000 0.000 0.245 242 I C 2.731 178.484 176.117 -0.606 0.000 1.097 242 I CA 0.592 61.156 61.300 -1.227 0.000 1.363 242 I CB -1.532 35.842 38.000 -1.043 0.000 1.051 242 I HN 0.194 nan 8.210 nan 0.000 0.413 243 A N -0.129 122.472 122.820 -0.365 0.000 2.067 243 A HA -0.036 4.284 4.320 0.000 0.000 0.217 243 A C 1.961 179.482 177.584 -0.106 0.000 1.156 243 A CA 1.306 53.236 52.037 -0.177 0.000 0.683 243 A CB -0.529 18.383 19.000 -0.146 0.000 0.808 243 A HN 0.503 nan 8.150 nan 0.000 0.455 244 S N -0.838 114.782 115.700 -0.134 0.000 2.588 244 S HA 0.352 4.822 4.470 0.000 0.000 0.245 244 S C 0.020 174.614 174.600 -0.010 0.000 1.021 244 S CA -0.771 57.391 58.200 -0.063 0.000 1.006 244 S CB -0.189 62.968 63.200 -0.072 0.000 0.830 244 S HN 0.433 nan 8.310 nan 0.000 0.468 245 N N 0.000 118.731 118.700 0.052 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.154 53.050 0.173 0.000 0.885 245 N CB 0.000 38.670 38.487 0.305 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667