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 3gy6_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 0.000 176.098 176.117 -0.031 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 16 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 17 V N 4.183 124.095 119.914 -0.004 0.000 2.427 17 V HA 0.670 4.749 4.120 -0.068 0.000 0.286 17 V C 1.177 177.274 176.094 0.005 0.000 1.034 17 V CA 0.607 62.903 62.300 -0.007 0.000 0.893 17 V CB 1.285 33.110 31.823 0.004 0.000 0.982 17 V HN 1.145 nan 8.190 nan 0.000 0.452 18 G N 3.580 112.378 108.800 -0.005 0.000 2.153 18 G HA2 -0.163 3.757 3.960 -0.068 0.000 0.252 18 G HA3 -0.163 3.757 3.960 -0.068 0.000 0.252 18 G C 0.507 175.422 174.900 0.025 0.000 0.994 18 G CA 0.297 45.396 45.100 -0.002 0.000 0.698 18 G HN 1.279 nan 8.290 nan 0.000 0.521 19 G N -0.678 108.135 108.800 0.021 0.000 2.695 19 G HA2 0.860 4.779 3.960 -0.068 0.000 0.213 19 G HA3 0.860 4.779 3.960 -0.068 0.000 0.213 19 G C -0.261 174.707 174.900 0.114 0.000 1.406 19 G CA -0.350 44.773 45.100 0.039 0.000 1.049 19 G HN 1.332 nan 8.290 nan 0.000 0.573 20 Y N -3.612 116.664 120.300 -0.039 0.000 2.655 20 Y HA 0.652 5.197 4.550 -0.008 0.000 0.336 20 Y C -0.235 175.635 175.900 -0.050 0.000 1.154 20 Y CA -1.334 56.743 58.100 -0.038 0.000 1.055 20 Y CB 0.607 39.047 38.460 -0.032 0.000 1.295 20 Y HN 0.398 nan 8.280 nan 0.000 0.465 21 T N 1.537 116.123 114.554 0.053 0.000 2.769 21 T HA 0.065 4.374 4.350 -0.068 0.000 0.293 21 T C 0.833 175.536 174.700 0.006 0.000 0.931 21 T CA -0.205 61.880 62.100 -0.025 0.000 1.139 21 T CB 0.203 69.090 68.868 0.031 0.000 0.881 21 T HN 0.894 nan 8.240 nan 0.000 0.532 22 c N 2.852 121.354 118.600 -0.164 0.000 2.401 22 c HA 0.261 4.790 4.570 -0.068 0.000 0.276 22 c C 1.735 175.837 174.090 0.019 0.000 1.233 22 c CA 0.598 56.862 56.329 -0.108 0.000 1.753 22 c CB -1.685 40.699 42.510 -0.209 0.000 2.029 22 c HN 1.262 nan 8.230 nan 0.000 0.478 23 G N -0.840 107.959 108.800 -0.002 0.000 2.784 23 G HA2 0.389 4.308 3.960 -0.068 0.000 0.686 23 G HA3 0.389 4.308 3.960 -0.068 0.000 0.686 23 G C -0.464 174.436 174.900 -0.001 0.000 1.156 23 G CA -0.464 44.645 45.100 0.016 0.000 0.757 23 G HN 1.117 nan 8.290 nan 0.000 0.642 24 A N 1.437 124.267 122.820 0.016 0.000 2.545 24 A HA 0.535 4.814 4.320 -0.068 0.000 0.253 24 A C 1.353 178.944 177.584 0.012 0.000 1.074 24 A CA 1.210 53.262 52.037 0.024 0.000 0.760 24 A CB -0.646 18.374 19.000 0.034 0.000 1.005 24 A HN 2.199 nan 8.150 nan 0.000 0.506 25 N N 0.413 119.116 118.700 0.006 0.000 2.782 25 N HA -0.227 4.472 4.740 -0.068 0.000 0.251 25 N C 0.785 176.275 175.510 -0.033 0.000 1.101 25 N CA 1.300 54.345 53.050 -0.008 0.000 0.764 25 N CB -1.757 36.737 38.487 0.011 0.000 1.122 25 N HN 0.949 nan 8.380 nan 0.000 0.561 26 T N -4.100 110.425 114.554 -0.048 0.000 3.085 26 T HA 0.152 4.462 4.350 -0.068 0.000 0.263 26 T C 0.631 175.273 174.700 -0.096 0.000 1.127 26 T CA 0.679 62.754 62.100 -0.041 0.000 1.103 26 T CB 0.369 69.228 68.868 -0.015 0.000 0.921 26 T HN 0.078 nan 8.240 nan 0.000 0.510 27 V N 3.322 123.113 119.914 -0.205 0.000 2.320 27 V HA 0.301 4.380 4.120 -0.068 0.000 0.257 27 V C -1.824 173.944 176.094 -0.544 0.000 0.996 27 V CA -1.548 60.467 62.300 -0.476 0.000 0.928 27 V CB 1.218 32.734 31.823 -0.512 0.000 1.169 27 V HN 0.185 nan 8.190 nan 0.000 0.475 28 P HA -0.081 nan 4.420 nan 0.000 0.237 28 P C 0.900 178.166 177.300 -0.056 0.000 1.178 28 P CA 0.829 63.861 63.100 -0.113 0.000 0.766 28 P CB 0.046 31.749 31.700 0.005 0.000 0.876 29 Y N -1.383 118.947 120.300 0.050 0.000 2.482 29 Y HA 0.371 4.878 4.550 -0.072 0.000 0.270 29 Y C 1.145 177.089 175.900 0.073 0.000 1.152 29 Y CA -1.046 57.089 58.100 0.060 0.000 1.292 29 Y CB -1.251 37.239 38.460 0.050 0.000 1.070 29 Y HN -0.161 nan 8.280 nan 0.000 0.528 30 Q N 2.908 122.545 119.800 -0.271 0.000 2.297 30 Q HA 0.389 4.689 4.340 -0.068 0.000 0.267 30 Q C -0.445 175.645 176.000 0.151 0.000 1.006 30 Q CA -0.430 55.339 55.803 -0.057 0.000 0.896 30 Q CB 1.101 29.692 28.738 -0.245 0.000 1.186 30 Q HN 0.358 nan 8.270 nan 0.000 0.392 31 V N 1.278 121.325 119.914 0.222 0.000 2.919 31 V HA 0.805 4.884 4.120 -0.068 0.000 0.316 31 V C -0.538 175.746 176.094 0.317 0.000 1.077 31 V CA -0.719 61.718 62.300 0.228 0.000 0.977 31 V CB 1.969 33.866 31.823 0.123 0.000 1.039 31 V HN 0.743 nan 8.190 nan 0.000 0.441 32 S N 3.507 119.292 115.700 0.142 0.000 2.451 32 S HA 0.670 5.099 4.470 -0.068 0.000 0.301 32 S C -0.570 173.920 174.600 -0.184 0.000 1.116 32 S CA -0.757 57.447 58.200 0.007 0.000 1.093 32 S CB 0.471 63.450 63.200 -0.367 0.000 1.017 32 S HN 0.775 nan 8.310 nan 0.000 0.482 33 L N 5.409 126.385 121.223 -0.411 0.000 2.281 33 L HA 0.482 4.781 4.340 -0.068 0.000 0.285 33 L C 0.746 177.185 176.870 -0.719 0.000 1.074 33 L CA -0.597 53.866 54.840 -0.629 0.000 0.817 33 L CB 0.661 42.129 42.059 -0.986 0.000 1.168 33 L HN 0.671 nan 8.230 nan 0.000 0.434 38 G N 0.509 109.040 108.800 -0.448 0.000 2.195 38 G HA2 -0.069 3.850 3.960 -0.068 0.000 0.224 38 G HA3 -0.069 3.850 3.960 -0.068 0.000 0.224 38 G C -0.220 174.645 174.900 -0.058 0.000 0.990 38 G CA 0.599 45.583 45.100 -0.194 0.000 0.639 38 G HN 1.890 nan 8.290 nan 0.000 0.514 39 Y N -2.398 117.875 120.300 -0.045 0.000 2.662 39 Y HA 0.685 5.193 4.550 -0.069 0.000 0.334 39 Y C -0.375 175.534 175.900 0.015 0.000 1.185 39 Y CA -1.474 56.606 58.100 -0.033 0.000 1.074 39 Y CB 0.081 38.523 38.460 -0.029 0.000 1.330 39 Y HN 0.423 nan 8.280 nan 0.000 0.458 40 H N 2.304 121.369 119.070 -0.008 0.000 2.886 40 H HA 0.289 4.805 4.556 -0.067 0.000 0.329 40 H C -0.043 175.374 175.328 0.148 0.000 1.044 40 H CA 0.530 56.519 56.048 -0.098 0.000 1.456 40 H CB 0.516 30.174 29.762 -0.173 0.000 1.464 40 H HN 0.667 nan 8.280 nan 0.000 0.573 41 F N 0.951 120.562 119.950 -0.565 0.000 2.831 41 F HA 0.444 4.932 4.527 -0.066 0.000 0.334 41 F C -0.536 175.042 175.800 -0.369 0.000 1.071 41 F CA -0.716 57.118 58.000 -0.275 0.000 1.172 41 F CB -0.009 38.958 39.000 -0.055 0.000 1.054 41 F HN 0.457 nan 8.300 nan 0.000 0.572 42 c N 0.591 118.442 118.600 -1.248 0.000 3.307 42 c HA 0.735 5.264 4.570 -0.068 0.000 0.333 42 c C 0.636 174.457 174.090 -0.447 0.000 1.291 42 c CA -0.652 55.292 56.329 -0.642 0.000 1.273 42 c CB 1.132 43.321 42.510 -0.535 0.000 1.580 42 c HN 0.689 nan 8.230 nan 0.000 0.481 43 G N 0.037 108.827 108.800 -0.016 0.000 2.535 43 G HA2 0.781 4.700 3.960 -0.068 0.000 0.303 43 G HA3 0.781 4.700 3.960 -0.068 0.000 0.303 43 G C -0.166 174.754 174.900 0.033 0.000 1.237 43 G CA 0.302 45.494 45.100 0.154 0.000 0.986 43 G HN 1.415 nan 8.290 nan 0.000 0.494 44 G N -1.804 107.056 108.800 0.100 0.000 2.600 44 G HA2 0.540 4.459 3.960 -0.068 0.000 0.293 44 G HA3 0.540 4.459 3.960 -0.068 0.000 0.293 44 G C -1.370 173.623 174.900 0.155 0.000 1.408 44 G CA -0.325 44.829 45.100 0.091 0.000 0.782 44 G HN 0.867 nan 8.290 nan 0.000 0.482 45 S N -0.615 115.185 115.700 0.166 0.000 2.557 45 S HA 0.506 4.936 4.470 -0.068 0.000 0.291 45 S C -0.874 173.841 174.600 0.191 0.000 1.116 45 S CA -0.480 57.856 58.200 0.226 0.000 0.992 45 S CB 1.735 65.058 63.200 0.204 0.000 1.028 45 S HN 0.706 nan 8.310 nan 0.000 0.484 46 L N 4.956 126.309 121.223 0.216 0.000 2.361 46 L HA 0.424 4.723 4.340 -0.068 0.000 0.278 46 L C 0.697 177.663 176.870 0.159 0.000 1.113 46 L CA 0.298 55.244 54.840 0.177 0.000 0.849 46 L CB 0.109 42.269 42.059 0.168 0.000 1.155 46 L HN 0.827 nan 8.230 nan 0.000 0.452 47 I N 1.650 122.311 120.570 0.151 0.000 3.939 47 I HA 0.303 4.432 4.170 -0.068 0.000 0.313 47 I C 0.330 176.512 176.117 0.109 0.000 1.274 47 I CA -0.101 61.264 61.300 0.108 0.000 1.301 47 I CB -0.133 37.918 38.000 0.085 0.000 1.105 47 I HN 0.715 nan 8.210 nan 0.000 0.427 48 N N 0.422 119.220 118.700 0.163 0.000 3.243 48 N HA 0.088 4.787 4.740 -0.068 0.000 0.280 48 N C 0.466 176.066 175.510 0.151 0.000 1.545 48 N CA 0.111 53.250 53.050 0.147 0.000 0.854 48 N CB 1.080 39.654 38.487 0.144 0.000 1.612 48 N HN -0.050 nan 8.380 nan 0.000 0.577 49 S N -0.960 114.811 115.700 0.118 0.000 2.419 49 S HA -0.256 4.173 4.470 -0.068 0.000 0.235 49 S C 1.274 175.908 174.600 0.056 0.000 1.019 49 S CA 1.497 59.745 58.200 0.080 0.000 0.982 49 S CB -0.392 62.844 63.200 0.061 0.000 0.789 49 S HN 0.693 nan 8.310 nan 0.000 0.490 50 Q N -1.127 118.720 119.800 0.078 0.000 2.149 50 Q HA 0.327 4.626 4.340 -0.068 0.000 0.221 50 Q C -1.450 174.353 176.000 -0.328 0.000 0.807 50 Q CA -0.446 55.297 55.803 -0.100 0.000 1.000 50 Q CB 0.661 29.317 28.738 -0.136 0.000 1.157 50 Q HN 0.665 nan 8.270 nan 0.000 0.487 51 W N -0.160 121.145 121.300 0.008 0.000 2.839 51 W HA 0.551 5.169 4.660 -0.069 0.000 0.334 51 W C -1.011 175.520 176.519 0.020 0.000 1.064 51 W CA -0.656 56.691 57.345 0.003 0.000 1.236 51 W CB 1.528 30.977 29.460 -0.018 0.000 1.405 51 W HN -0.319 nan 8.180 nan 0.000 0.478 52 V N 3.920 123.981 119.914 0.245 0.000 2.628 52 V HA 0.533 4.612 4.120 -0.068 0.000 0.306 52 V C -0.692 175.529 176.094 0.211 0.000 1.045 52 V CA -1.153 61.258 62.300 0.185 0.000 0.905 52 V CB 1.829 33.714 31.823 0.102 0.000 0.997 52 V HN 0.317 nan 8.190 nan 0.000 0.436 53 V N 4.153 124.172 119.914 0.173 0.000 2.483 53 V HA 0.831 4.911 4.120 -0.068 0.000 0.295 53 V C 0.043 176.209 176.094 0.120 0.000 1.035 53 V CA 0.512 62.909 62.300 0.161 0.000 0.896 53 V CB 1.919 33.834 31.823 0.153 0.000 0.986 53 V HN 1.035 nan 8.190 nan 0.000 0.447 54 S N 4.238 119.997 115.700 0.098 0.000 2.903 54 S HA 0.872 5.301 4.470 -0.068 0.000 0.314 54 S C -0.463 174.137 174.600 0.000 0.000 1.177 54 S CA -0.031 58.193 58.200 0.041 0.000 0.859 54 S CB 1.624 64.827 63.200 0.005 0.000 1.265 54 S HN 1.430 nan 8.310 nan 0.000 0.584 55 A N 0.646 123.418 122.820 -0.080 0.000 2.327 55 A HA 0.718 4.997 4.320 -0.068 0.000 0.283 55 A C 1.192 178.644 177.584 -0.220 0.000 1.127 55 A CA 0.189 52.138 52.037 -0.147 0.000 0.810 55 A CB 0.304 19.157 19.000 -0.245 0.000 1.066 55 A HN 1.314 nan 8.150 nan 0.000 0.492 56 A N 1.232 123.857 122.820 -0.325 0.000 1.978 56 A HA -0.178 4.101 4.320 -0.068 0.000 0.220 56 A C 1.754 179.063 177.584 -0.458 0.000 1.170 56 A CA 1.813 53.504 52.037 -0.577 0.000 0.636 56 A CB -0.983 17.198 19.000 -1.365 0.000 0.810 56 A HN 1.098 nan 8.150 nan 0.000 0.448 57 H N -2.114 116.799 119.070 -0.262 0.000 2.559 57 H HA -0.011 4.504 4.556 -0.069 0.000 0.273 57 H C 1.312 176.705 175.328 0.109 0.000 1.000 57 H CA 1.203 57.277 56.048 0.043 0.000 1.195 57 H CB -0.591 29.267 29.762 0.161 0.000 1.368 57 H HN 0.410 nan 8.280 nan 0.000 0.592 58 c N 0.954 119.409 118.600 -0.243 0.000 2.626 58 c HA 0.056 4.585 4.570 -0.068 0.000 0.266 58 c C 0.987 175.156 174.090 0.131 0.000 1.317 58 c CA -0.609 55.716 56.329 -0.006 0.000 1.716 58 c CB -2.138 40.329 42.510 -0.071 0.000 1.819 58 c HN 0.606 nan 8.230 nan 0.000 0.578 59 Y N 4.218 124.513 120.300 -0.007 0.000 2.717 59 Y HA 0.265 4.774 4.550 -0.068 0.000 0.330 59 Y C 0.489 176.377 175.900 -0.020 0.000 1.217 59 Y CA 0.712 58.815 58.100 0.004 0.000 1.506 59 Y CB -0.003 38.450 38.460 -0.012 0.000 1.268 59 Y HN 0.483 nan 8.280 nan 0.000 0.561 60 K N 2.562 122.289 120.400 -1.122 0.000 2.615 60 K HA 0.554 4.833 4.320 -0.068 0.000 0.291 60 K C -1.318 174.735 176.600 -0.912 0.000 1.017 60 K CA -1.066 54.520 56.287 -1.169 0.000 0.882 60 K CB 1.032 33.110 32.500 -0.703 0.000 1.522 60 K HN 0.435 nan 8.250 nan 0.000 0.412 61 S N -0.607 114.753 115.700 -0.567 0.000 2.617 61 S HA 0.514 4.943 4.470 -0.068 0.000 0.269 61 S C 0.610 175.064 174.600 -0.243 0.000 1.292 61 S CA 0.728 58.761 58.200 -0.278 0.000 1.010 61 S CB 0.819 63.931 63.200 -0.147 0.000 0.944 61 S HN 1.138 nan 8.310 nan 0.000 0.536 62 G N 1.621 110.328 108.800 -0.156 0.000 2.212 62 G HA2 -0.211 3.709 3.960 -0.068 0.000 0.255 62 G HA3 -0.211 3.709 3.960 -0.068 0.000 0.255 62 G C -0.103 174.713 174.900 -0.141 0.000 1.062 62 G CA -0.287 44.729 45.100 -0.139 0.000 0.815 62 G HN 0.613 nan 8.290 nan 0.000 0.497 63 I N 0.413 120.921 120.570 -0.104 0.000 2.416 63 I HA 0.261 4.390 4.170 -0.068 0.000 0.288 63 I C 0.710 176.791 176.117 -0.061 0.000 1.051 63 I CA -0.087 61.192 61.300 -0.035 0.000 1.375 63 I CB 1.417 39.432 38.000 0.025 0.000 1.407 63 I HN 0.273 nan 8.210 nan 0.000 0.516 64 Q N 5.916 125.665 119.800 -0.085 0.000 2.322 64 Q HA 0.436 4.735 4.340 -0.068 0.000 0.265 64 Q C -1.393 174.531 176.000 -0.127 0.000 0.985 64 Q CA -0.730 55.006 55.803 -0.113 0.000 0.849 64 Q CB 2.064 30.700 28.738 -0.170 0.000 1.274 64 Q HN 0.472 nan 8.270 nan 0.000 0.449 65 V N 5.019 124.884 119.914 -0.080 0.000 2.461 65 V HA 0.372 4.451 4.120 -0.068 0.000 0.275 65 V C -0.053 176.030 176.094 -0.018 0.000 1.047 65 V CA -0.265 61.999 62.300 -0.061 0.000 0.955 65 V CB 1.115 32.923 31.823 -0.025 0.000 0.988 65 V HN 0.711 nan 8.190 nan 0.000 0.471 66 R N 5.182 125.659 120.500 -0.038 0.000 2.288 66 R HA 0.608 4.907 4.340 -0.068 0.000 0.326 66 R C -1.223 175.146 176.300 0.116 0.000 0.959 66 R CA -0.613 55.532 56.100 0.075 0.000 0.834 66 R CB 1.279 31.500 30.300 -0.132 0.000 1.157 66 R HN 0.495 nan 8.270 nan 0.000 0.470 70 E N 0.772 121.073 120.200 0.168 0.000 2.360 70 E HA 0.283 4.592 4.350 -0.068 0.000 0.269 70 E C 0.230 177.025 176.600 0.325 0.000 1.022 70 E CA 0.108 56.624 56.400 0.193 0.000 0.887 70 E CB 2.349 32.082 29.700 0.055 0.000 0.990 70 E HN 0.286 nan 8.360 nan 0.000 0.426 71 D N 1.496 122.046 120.400 0.249 0.000 3.061 71 D HA -0.075 4.524 4.640 -0.068 0.000 0.243 71 D C 0.050 176.565 176.300 0.357 0.000 1.572 71 D CA -0.117 54.067 54.000 0.307 0.000 1.269 71 D CB 0.198 41.089 40.800 0.153 0.000 1.023 71 D HN 0.233 nan 8.370 nan 0.000 0.280 72 N N 1.113 119.922 118.700 0.182 0.000 2.416 72 N HA 0.031 4.731 4.740 -0.068 0.000 0.265 72 N C 1.194 176.709 175.510 0.008 0.000 1.195 72 N CA 0.007 53.131 53.050 0.123 0.000 0.943 72 N CB 0.438 38.973 38.487 0.079 0.000 1.115 72 N HN 0.449 nan 8.380 nan 0.000 0.481 73 I N 0.442 120.922 120.570 -0.150 0.000 3.176 73 I HA 0.048 4.178 4.170 -0.068 0.000 0.275 73 I C 0.622 176.642 176.117 -0.162 0.000 1.298 73 I CA 0.609 61.705 61.300 -0.340 0.000 1.445 73 I CB -0.069 37.444 38.000 -0.811 0.000 1.075 73 I HN 0.187 nan 8.210 nan 0.000 0.482 74 N N 0.795 119.453 118.700 -0.071 0.000 2.236 74 N HA 0.255 4.954 4.740 -0.068 0.000 0.196 74 N C -0.434 175.080 175.510 0.006 0.000 1.114 74 N CA 0.290 53.324 53.050 -0.026 0.000 0.859 74 N CB 1.524 40.006 38.487 -0.008 0.000 0.982 74 N HN 0.187 nan 8.380 nan 0.000 0.493 75 V N 0.959 120.884 119.914 0.017 0.000 2.686 75 V HA 0.306 4.385 4.120 -0.068 0.000 0.306 75 V C -0.069 176.050 176.094 0.042 0.000 1.065 75 V CA -0.920 61.398 62.300 0.030 0.000 0.894 75 V CB 2.693 34.533 31.823 0.029 0.000 1.004 75 V HN -0.307 nan 8.190 nan 0.000 0.424 76 V N 4.191 124.129 119.914 0.041 0.000 2.415 76 V HA 0.197 4.276 4.120 -0.068 0.000 0.267 76 V C 0.989 177.085 176.094 0.004 0.000 1.042 76 V CA 0.301 62.616 62.300 0.024 0.000 1.000 76 V CB 0.667 32.494 31.823 0.007 0.000 1.015 76 V HN 1.029 nan 8.190 nan 0.000 0.478 77 E N 3.437 123.638 120.200 0.002 0.000 2.431 77 E HA 0.269 4.578 4.350 -0.068 0.000 0.200 77 E C 1.575 178.167 176.600 -0.013 0.000 0.995 77 E CA 0.638 57.040 56.400 0.004 0.000 0.915 77 E CB 0.761 30.474 29.700 0.022 0.000 0.930 77 E HN 1.016 nan 8.360 nan 0.000 0.496 78 G N 1.550 110.328 108.800 -0.037 0.000 2.205 78 G HA2 -0.202 3.717 3.960 -0.068 0.000 0.180 78 G HA3 -0.202 3.717 3.960 -0.068 0.000 0.180 78 G C 0.456 175.323 174.900 -0.054 0.000 1.004 78 G CA 0.000 45.071 45.100 -0.049 0.000 0.670 78 G HN 0.237 nan 8.290 nan 0.000 0.496 79 N N 0.093 118.765 118.700 -0.047 0.000 2.171 79 N HA 0.290 4.989 4.740 -0.068 0.000 0.212 79 N C 0.052 175.530 175.510 -0.053 0.000 1.184 79 N CA -0.271 52.756 53.050 -0.037 0.000 0.888 79 N CB 0.680 39.163 38.487 -0.006 0.000 1.038 79 N HN 0.399 nan 8.380 nan 0.000 0.517 80 E N 1.267 121.403 120.200 -0.107 0.000 2.383 80 E HA 0.151 4.460 4.350 -0.068 0.000 0.264 80 E C -0.372 176.088 176.600 -0.234 0.000 1.050 80 E CA 0.434 56.740 56.400 -0.157 0.000 0.896 80 E CB 0.631 30.138 29.700 -0.322 0.000 0.982 80 E HN 0.133 nan 8.360 nan 0.000 0.424 81 Q N 1.707 121.437 119.800 -0.117 0.000 2.323 81 Q HA 0.425 4.724 4.340 -0.068 0.000 0.271 81 Q C -1.046 175.030 176.000 0.127 0.000 1.048 81 Q CA -0.339 55.404 55.803 -0.099 0.000 0.792 81 Q CB 1.786 30.512 28.738 -0.019 0.000 1.280 81 Q HN 0.484 nan 8.270 nan 0.000 0.441 82 F N 3.430 123.358 119.950 -0.036 0.000 2.426 82 F HA 0.586 5.071 4.527 -0.069 0.000 0.348 82 F C -0.062 175.711 175.800 -0.045 0.000 1.124 82 F CA -0.995 56.978 58.000 -0.046 0.000 1.008 82 F CB 1.136 40.106 39.000 -0.050 0.000 1.139 82 F HN 0.283 nan 8.300 nan 0.000 0.452 83 I N 2.141 122.794 120.570 0.139 0.000 2.534 83 I HA 0.192 4.321 4.170 -0.068 0.000 0.288 83 I C -0.329 175.787 176.117 -0.003 0.000 1.077 83 I CA -0.538 60.789 61.300 0.046 0.000 1.051 83 I CB 2.181 40.190 38.000 0.014 0.000 1.234 83 I HN 0.407 nan 8.210 nan 0.000 0.425 84 S N 3.703 119.391 115.700 -0.019 0.000 2.562 84 S HA 0.429 4.858 4.470 -0.068 0.000 0.281 84 S C 0.381 174.942 174.600 -0.065 0.000 1.333 84 S CA -0.622 57.551 58.200 -0.045 0.000 1.052 84 S CB 1.029 64.204 63.200 -0.041 0.000 0.884 84 S HN 0.680 nan 8.310 nan 0.000 0.506 85 A N 2.222 125.000 122.820 -0.070 0.000 2.440 85 A HA 0.353 4.632 4.320 -0.068 0.000 0.251 85 A C 1.273 178.805 177.584 -0.087 0.000 1.089 85 A CA -0.102 51.882 52.037 -0.088 0.000 0.779 85 A CB 0.098 19.060 19.000 -0.063 0.000 1.022 85 A HN 0.929 nan 8.150 nan 0.000 0.492 86 S N 1.242 116.869 115.700 -0.121 0.000 2.483 86 S HA 0.201 4.630 4.470 -0.068 0.000 0.221 86 S C 0.536 175.091 174.600 -0.075 0.000 1.030 86 S CA 0.613 58.754 58.200 -0.098 0.000 0.925 86 S CB 0.005 63.132 63.200 -0.121 0.000 0.795 86 S HN 0.764 nan 8.310 nan 0.000 0.511 87 K N 0.560 120.901 120.400 -0.098 0.000 2.543 87 K HA 0.490 4.769 4.320 -0.068 0.000 0.255 87 K C -1.803 174.799 176.600 0.004 0.000 0.934 87 K CA -0.274 55.993 56.287 -0.033 0.000 0.810 87 K CB 2.074 34.555 32.500 -0.032 0.000 1.315 87 K HN 0.111 nan 8.250 nan 0.000 0.433 88 S N 3.558 119.317 115.700 0.098 0.000 2.472 88 S HA 0.596 5.025 4.470 -0.068 0.000 0.303 88 S C -0.603 174.113 174.600 0.193 0.000 1.099 88 S CA -0.666 57.637 58.200 0.173 0.000 1.077 88 S CB 0.741 64.100 63.200 0.265 0.000 1.031 88 S HN 0.458 nan 8.310 nan 0.000 0.487 89 I N 2.943 123.655 120.570 0.236 0.000 2.493 89 I HA 0.285 4.415 4.170 -0.068 0.000 0.279 89 I C -0.601 175.695 176.117 0.300 0.000 1.045 89 I CA -0.689 60.761 61.300 0.250 0.000 1.106 89 I CB 1.516 39.682 38.000 0.276 0.000 1.216 89 I HN 0.250 nan 8.210 nan 0.000 0.459 90 V N 5.112 125.129 119.914 0.171 0.000 2.686 90 V HA 0.049 4.128 4.120 -0.068 0.000 0.295 90 V C 0.811 176.994 176.094 0.147 0.000 1.055 90 V CA -0.278 62.085 62.300 0.104 0.000 1.050 90 V CB 0.799 32.594 31.823 -0.047 0.000 0.984 90 V HN 0.609 nan 8.190 nan 0.000 0.482 91 H N 7.896 126.916 119.070 -0.083 0.000 3.064 91 H HA -0.003 4.512 4.556 -0.067 0.000 0.329 91 H C -1.401 173.834 175.328 -0.154 0.000 1.020 91 H CA -0.785 55.013 56.048 -0.417 0.000 1.402 91 H CB 1.498 30.879 29.762 -0.636 0.000 1.379 91 H HN 0.420 nan 8.280 nan 0.000 0.594 92 P HA -0.100 nan 4.420 nan 0.000 0.219 92 P C 0.674 177.986 177.300 0.019 0.000 1.146 92 P CA 1.044 64.042 63.100 -0.170 0.000 0.808 92 P CB 0.387 31.949 31.700 -0.229 0.000 0.779 93 S N -2.101 113.751 115.700 0.252 0.000 2.568 93 S HA 0.096 4.525 4.470 -0.068 0.000 0.232 93 S C 0.251 174.959 174.600 0.180 0.000 0.975 93 S CA -0.660 57.670 58.200 0.216 0.000 0.949 93 S CB -0.847 62.486 63.200 0.221 0.000 0.829 93 S HN 0.192 nan 8.310 nan 0.000 0.479 94 Y N 3.552 123.897 120.300 0.076 0.000 2.721 94 Y HA 0.098 4.607 4.550 -0.068 0.000 0.329 94 Y C 0.261 176.153 175.900 -0.013 0.000 1.211 94 Y CA 0.136 58.234 58.100 -0.002 0.000 1.512 94 Y CB 0.291 38.751 38.460 -0.000 0.000 1.249 94 Y HN 0.078 nan 8.280 nan 0.000 0.549 95 N N 4.073 122.403 118.700 -0.618 0.000 2.479 95 N HA 0.042 4.741 4.740 -0.068 0.000 0.261 95 N C 0.194 175.161 175.510 -0.904 0.000 0.979 95 N CA 0.160 52.840 53.050 -0.616 0.000 0.930 95 N CB 1.494 39.807 38.487 -0.291 0.000 1.172 95 N HN 0.830 nan 8.380 nan 0.000 0.499 96 S N 2.782 117.937 115.700 -0.908 0.000 2.481 96 S HA -0.060 4.369 4.470 -0.068 0.000 0.231 96 S C 1.169 175.588 174.600 -0.301 0.000 0.996 96 S CA 0.638 58.489 58.200 -0.583 0.000 0.942 96 S CB -0.198 62.872 63.200 -0.216 0.000 0.768 96 S HN 0.640 nan 8.310 nan 0.000 0.520 97 N N 1.588 120.118 118.700 -0.284 0.000 2.135 97 N HA -0.063 4.636 4.740 -0.068 0.000 0.186 97 N C 1.787 177.135 175.510 -0.270 0.000 1.027 97 N CA 1.672 54.589 53.050 -0.221 0.000 0.849 97 N CB -0.264 38.117 38.487 -0.175 0.000 1.002 97 N HN 0.710 nan 8.380 nan 0.000 0.425 98 T N -1.406 112.981 114.554 -0.279 0.000 3.044 98 T HA 0.251 4.560 4.350 -0.068 0.000 0.250 98 T C 0.962 175.456 174.700 -0.342 0.000 1.081 98 T CA -0.127 61.796 62.100 -0.296 0.000 1.040 98 T CB -0.005 68.746 68.868 -0.194 0.000 0.962 98 T HN 0.180 nan 8.240 nan 0.000 0.506 99 L N -0.213 120.842 121.223 -0.279 0.000 4.625 99 L HA -0.181 4.118 4.340 -0.068 0.000 0.428 99 L C 0.213 177.113 176.870 0.050 0.000 1.129 99 L CA 0.218 55.009 54.840 -0.082 0.000 0.978 99 L CB -2.371 39.571 42.059 -0.196 0.000 2.043 99 L HN 0.408 nan 8.230 nan 0.000 0.847 100 N N 2.282 120.961 118.700 -0.036 0.000 2.458 100 N HA 0.051 4.750 4.740 -0.068 0.000 0.258 100 N C 0.743 176.300 175.510 0.078 0.000 1.219 100 N CA 0.833 53.902 53.050 0.031 0.000 0.902 100 N CB 0.230 38.710 38.487 -0.012 0.000 1.076 100 N HN 0.250 nan 8.380 nan 0.000 0.455 101 N N 1.029 119.773 118.700 0.074 0.000 2.756 101 N HA -0.220 4.479 4.740 -0.068 0.000 0.248 101 N C -1.291 174.189 175.510 -0.050 0.000 1.062 101 N CA 0.403 53.390 53.050 -0.105 0.000 0.696 101 N CB -1.103 37.239 38.487 -0.241 0.000 0.946 101 N HN 0.642 nan 8.380 nan 0.000 0.548 102 D N 1.367 121.788 120.400 0.036 0.000 2.551 102 D HA 0.427 5.026 4.640 -0.068 0.000 0.223 102 D C -0.004 176.206 176.300 -0.150 0.000 1.144 102 D CA 0.098 54.129 54.000 0.051 0.000 1.025 102 D CB -0.220 40.723 40.800 0.238 0.000 1.085 102 D HN 0.503 nan 8.370 nan 0.000 0.506 103 I N 2.047 122.451 120.570 -0.277 0.000 2.775 103 I HA 0.399 4.528 4.170 -0.068 0.000 0.295 103 I C -1.863 174.220 176.117 -0.057 0.000 1.287 103 I CA -0.813 60.363 61.300 -0.207 0.000 1.029 103 I CB 1.727 39.467 38.000 -0.433 0.000 1.282 103 I HN 0.145 nan 8.210 nan 0.000 0.426 104 M N 7.708 127.369 119.600 0.102 0.000 2.421 104 M HA 0.531 4.971 4.480 -0.068 0.000 0.287 104 M C -2.250 174.220 176.300 0.283 0.000 1.183 104 M CA -0.611 54.824 55.300 0.224 0.000 0.916 104 M CB 2.266 34.925 32.600 0.100 0.000 1.701 104 M HN 0.534 nan 8.290 nan 0.000 0.470 105 L N 4.667 126.099 121.223 0.349 0.000 2.322 105 L HA 0.644 4.943 4.340 -0.068 0.000 0.279 105 L C -1.030 176.038 176.870 0.330 0.000 1.036 105 L CA -0.638 54.402 54.840 0.333 0.000 0.807 105 L CB 1.945 44.157 42.059 0.256 0.000 1.226 105 L HN 0.658 nan 8.230 nan 0.000 0.433 106 I N 2.847 123.584 120.570 0.278 0.000 2.447 106 I HA 0.320 4.449 4.170 -0.068 0.000 0.287 106 I C -0.401 175.596 176.117 -0.201 0.000 1.023 106 I CA -0.593 60.748 61.300 0.069 0.000 1.083 106 I CB 2.007 40.030 38.000 0.039 0.000 1.245 106 I HN 0.487 nan 8.210 nan 0.000 0.434 107 K N 6.857 126.896 120.400 -0.603 0.000 2.201 107 K HA 0.567 4.846 4.320 -0.068 0.000 0.278 107 K C -0.844 175.432 176.600 -0.540 0.000 1.027 107 K CA -0.563 55.044 56.287 -1.135 0.000 0.909 107 K CB 0.988 32.614 32.500 -1.456 0.000 1.062 107 K HN 0.547 nan 8.250 nan 0.000 0.465 108 L N 4.713 125.659 121.223 -0.462 0.000 2.395 108 L HA 0.161 4.460 4.340 -0.068 0.000 0.269 108 L C 1.430 178.173 176.870 -0.211 0.000 1.133 108 L CA -0.281 54.412 54.840 -0.245 0.000 0.812 108 L CB 0.798 42.757 42.059 -0.167 0.000 1.125 108 L HN 0.720 nan 8.230 nan 0.000 0.452 109 K N 0.785 121.105 120.400 -0.134 0.000 2.152 109 K HA -0.085 4.194 4.320 -0.068 0.000 0.206 109 K C 0.471 177.022 176.600 -0.081 0.000 1.048 109 K CA 1.133 57.361 56.287 -0.098 0.000 0.933 109 K CB 0.056 32.517 32.500 -0.065 0.000 0.721 109 K HN 0.786 nan 8.250 nan 0.000 0.447 110 S N -1.095 114.561 115.700 -0.074 0.000 2.564 110 S HA 0.611 5.040 4.470 -0.068 0.000 0.274 110 S C -0.829 173.740 174.600 -0.051 0.000 1.124 110 S CA -1.188 56.980 58.200 -0.053 0.000 0.869 110 S CB 2.037 65.218 63.200 -0.032 0.000 1.105 110 S HN 0.122 nan 8.310 nan 0.000 0.472 111 A N 1.516 124.316 122.820 -0.034 0.000 2.488 111 A HA 0.635 4.914 4.320 -0.068 0.000 0.249 111 A C 0.889 178.468 177.584 -0.007 0.000 1.083 111 A CA 0.001 52.028 52.037 -0.018 0.000 0.768 111 A CB -0.784 18.217 19.000 0.002 0.000 1.017 111 A HN 1.789 nan 8.150 nan 0.000 0.496 112 A N 2.879 125.700 122.820 0.002 0.000 2.531 112 A HA 0.396 4.676 4.320 -0.068 0.000 0.236 112 A C 0.936 178.530 177.584 0.016 0.000 1.062 112 A CA 0.658 52.703 52.037 0.013 0.000 0.760 112 A CB -0.077 18.941 19.000 0.030 0.000 0.995 112 A HN 1.447 nan 8.150 nan 0.000 0.501 113 S N 2.530 118.235 115.700 0.009 0.000 2.422 113 S HA 0.395 4.824 4.470 -0.068 0.000 0.283 113 S C -0.041 174.570 174.600 0.018 0.000 1.163 113 S CA -0.525 57.680 58.200 0.009 0.000 1.054 113 S CB -0.787 62.413 63.200 -0.001 0.000 0.967 113 S HN 0.481 nan 8.310 nan 0.000 0.499 114 L N 5.769 127.006 121.223 0.025 0.000 2.349 114 L HA 0.442 4.741 4.340 -0.068 0.000 0.275 114 L C 0.340 177.225 176.870 0.027 0.000 1.115 114 L CA -0.481 54.379 54.840 0.033 0.000 0.820 114 L CB 0.339 42.422 42.059 0.040 0.000 1.135 114 L HN 0.834 nan 8.230 nan 0.000 0.445 115 N N -0.928 117.790 118.700 0.030 0.000 3.364 115 N HA 0.107 4.806 4.740 -0.068 0.000 0.294 115 N C 0.221 175.749 175.510 0.029 0.000 1.562 115 N CA -0.244 52.820 53.050 0.024 0.000 0.862 115 N CB 0.600 39.095 38.487 0.014 0.000 1.691 115 N HN 0.288 nan 8.380 nan 0.000 0.572 116 S N -0.825 114.890 115.700 0.024 0.000 2.447 116 S HA -0.049 4.380 4.470 -0.068 0.000 0.233 116 S C 1.039 175.656 174.600 0.029 0.000 1.006 116 S CA 0.709 58.926 58.200 0.028 0.000 0.957 116 S CB -0.366 62.847 63.200 0.022 0.000 0.773 116 S HN 0.548 nan 8.310 nan 0.000 0.507 117 R N -0.265 120.250 120.500 0.024 0.000 2.308 117 R HA 0.346 4.645 4.340 -0.068 0.000 0.202 117 R C -0.666 175.651 176.300 0.029 0.000 0.898 117 R CA 0.174 56.286 56.100 0.021 0.000 1.046 117 R CB 0.806 31.116 30.300 0.017 0.000 1.026 117 R HN 0.281 nan 8.270 nan 0.000 0.512 118 V N 1.242 121.180 119.914 0.039 0.000 2.398 118 V HA 0.599 4.678 4.120 -0.068 0.000 0.282 118 V C -0.850 175.284 176.094 0.067 0.000 1.014 118 V CA -0.735 61.596 62.300 0.053 0.000 0.838 118 V CB 1.350 33.199 31.823 0.044 0.000 1.018 118 V HN 0.180 nan 8.190 nan 0.000 0.432 119 A N 3.380 126.258 122.820 0.096 0.000 2.549 119 A HA 0.919 5.199 4.320 -0.068 0.000 0.297 119 A C -0.110 177.571 177.584 0.163 0.000 1.061 119 A CA -0.422 51.684 52.037 0.114 0.000 0.690 119 A CB 2.014 21.083 19.000 0.116 0.000 1.287 119 A HN 0.881 nan 8.150 nan 0.000 0.402 120 S N 0.425 116.203 115.700 0.130 0.000 2.632 120 S HA 0.695 5.124 4.470 -0.068 0.000 0.271 120 S C -0.198 174.461 174.600 0.098 0.000 1.260 120 S CA -0.360 57.917 58.200 0.129 0.000 1.010 120 S CB 1.069 64.324 63.200 0.093 0.000 0.965 120 S HN 1.256 nan 8.310 nan 0.000 0.534 121 I N 1.051 121.635 120.570 0.023 0.000 2.441 121 I HA 0.443 4.572 4.170 -0.068 0.000 0.295 121 I C -0.160 175.896 176.117 -0.102 0.000 0.994 121 I CA -0.252 60.951 61.300 -0.162 0.000 1.144 121 I CB 1.820 39.459 38.000 -0.602 0.000 1.314 121 I HN 0.755 nan 8.210 nan 0.000 0.445 122 S N 6.855 122.497 115.700 -0.098 0.000 2.549 122 S HA 0.401 4.830 4.470 -0.068 0.000 0.283 122 S C -0.014 174.552 174.600 -0.057 0.000 1.320 122 S CA -0.465 57.701 58.200 -0.057 0.000 1.058 122 S CB 0.163 63.335 63.200 -0.046 0.000 0.882 122 S HN 0.474 nan 8.310 nan 0.000 0.498 123 L N 4.426 125.633 121.223 -0.027 0.000 2.452 123 L HA 0.282 4.581 4.340 -0.068 0.000 0.267 123 L C -1.922 174.942 176.870 -0.010 0.000 1.188 123 L CA -1.921 52.914 54.840 -0.007 0.000 0.821 123 L CB -0.090 41.974 42.059 0.008 0.000 1.102 123 L HN 0.370 nan 8.230 nan 0.000 0.470 124 P HA 0.112 nan 4.420 nan 0.000 0.272 124 P C -0.542 176.756 177.300 -0.004 0.000 1.223 124 P CA -0.351 62.744 63.100 -0.009 0.000 0.784 124 P CB 0.527 32.224 31.700 -0.005 0.000 0.923 128 c N 1.740 120.310 118.600 -0.051 0.000 2.667 128 c HA 0.993 5.522 4.570 -0.068 0.000 0.323 128 c C 0.929 174.954 174.090 -0.108 0.000 1.214 128 c CA 0.059 56.341 56.329 -0.079 0.000 1.721 128 c CB 0.980 43.445 42.510 -0.074 0.000 2.275 128 c HN 1.091 nan 8.230 nan 0.000 0.491 129 A N 1.789 124.505 122.820 -0.173 0.000 2.271 129 A HA 0.786 5.065 4.320 -0.068 0.000 0.288 129 A C 0.186 177.656 177.584 -0.190 0.000 1.094 129 A CA -0.092 51.831 52.037 -0.189 0.000 0.828 129 A CB 0.325 19.173 19.000 -0.254 0.000 1.091 129 A HN 0.908 nan 8.150 nan 0.000 0.493 133 G N 0.708 109.474 108.800 -0.058 0.000 2.268 133 G HA2 -0.110 3.809 3.960 -0.068 0.000 0.240 133 G HA3 -0.110 3.809 3.960 -0.068 0.000 0.240 133 G C 0.593 175.461 174.900 -0.055 0.000 1.010 133 G CA 0.635 45.705 45.100 -0.051 0.000 0.618 133 G HN 1.775 nan 8.290 nan 0.000 0.516 134 T N 3.274 117.785 114.554 -0.071 0.000 2.902 134 T HA 0.404 4.714 4.350 -0.068 0.000 0.301 134 T C 0.311 174.973 174.700 -0.063 0.000 1.012 134 T CA 0.323 62.381 62.100 -0.070 0.000 1.151 134 T CB 1.103 69.912 68.868 -0.098 0.000 0.946 134 T HN 0.299 nan 8.240 nan 0.000 0.542 135 Q N 1.588 121.365 119.800 -0.038 0.000 2.261 135 Q HA 0.393 4.692 4.340 -0.068 0.000 0.252 135 Q C -0.488 175.501 176.000 -0.018 0.000 0.915 135 Q CA -0.171 55.621 55.803 -0.018 0.000 0.915 135 Q CB 1.272 30.016 28.738 0.010 0.000 1.204 135 Q HN 0.725 nan 8.270 nan 0.000 0.421 136 c N 1.909 120.502 118.600 -0.012 0.000 2.779 136 c HA 0.587 5.116 4.570 -0.068 0.000 0.314 136 c C -0.452 173.651 174.090 0.022 0.000 1.231 136 c CA -0.891 55.432 56.329 -0.010 0.000 1.652 136 c CB 1.447 43.933 42.510 -0.041 0.000 2.198 136 c HN 0.743 nan 8.230 nan 0.000 0.483 137 L N 2.709 123.954 121.223 0.036 0.000 2.272 137 L HA 0.691 4.991 4.340 -0.068 0.000 0.289 137 L C -0.711 176.176 176.870 0.029 0.000 1.032 137 L CA 0.086 54.961 54.840 0.058 0.000 0.810 137 L CB 0.231 42.349 42.059 0.098 0.000 1.205 137 L HN 0.559 nan 8.230 nan 0.000 0.422 138 I N 4.244 124.811 120.570 -0.004 0.000 2.441 138 I HA 0.629 4.758 4.170 -0.068 0.000 0.295 138 I C -0.270 175.810 176.117 -0.062 0.000 0.994 138 I CA -0.373 60.913 61.300 -0.024 0.000 1.144 138 I CB 1.940 39.918 38.000 -0.036 0.000 1.314 138 I HN 0.726 nan 8.210 nan 0.000 0.445 139 S N 3.201 118.858 115.700 -0.071 0.000 2.564 139 S HA 1.000 5.430 4.470 -0.068 0.000 0.274 139 S C -0.561 173.915 174.600 -0.207 0.000 1.124 139 S CA -0.733 57.348 58.200 -0.199 0.000 0.869 139 S CB 2.442 65.486 63.200 -0.259 0.000 1.105 139 S HN 1.150 nan 8.310 nan 0.000 0.472 140 G N -0.107 108.470 108.800 -0.371 0.000 2.316 140 G HA2 0.382 4.301 3.960 -0.068 0.000 0.296 140 G HA3 0.382 4.301 3.960 -0.068 0.000 0.296 140 G C -1.371 173.270 174.900 -0.431 0.000 1.399 140 G CA -0.836 44.065 45.100 -0.332 0.000 0.833 140 G HN 0.648 nan 8.290 nan 0.000 0.565 141 W N 1.330 122.577 121.300 -0.089 0.000 3.151 141 W HA 0.399 5.025 4.660 -0.057 0.000 0.424 141 W C 1.043 177.575 176.519 0.022 0.000 1.012 141 W CA -0.111 57.131 57.345 -0.172 0.000 2.018 141 W CB 0.704 29.833 29.460 -0.552 0.000 1.087 141 W HN 0.787 nan 8.180 nan 0.000 0.740 142 G N 1.115 110.061 108.800 0.243 0.000 2.621 142 G HA2 -0.057 3.862 3.960 -0.068 0.000 0.271 142 G HA3 -0.057 3.862 3.960 -0.068 0.000 0.271 142 G C 0.068 175.010 174.900 0.071 0.000 1.236 142 G CA -0.469 44.808 45.100 0.296 0.000 0.958 142 G HN -0.053 nan 8.290 nan 0.000 0.512 143 N N -0.703 117.908 118.700 -0.148 0.000 2.356 143 N HA -0.030 4.669 4.740 -0.068 0.000 0.252 143 N C 1.528 176.900 175.510 -0.229 0.000 1.241 143 N CA 0.817 53.540 53.050 -0.545 0.000 0.861 143 N CB 0.932 39.161 38.487 -0.429 0.000 1.075 143 N HN 0.487 nan 8.380 nan 0.000 0.461 144 T N -0.806 113.614 114.554 -0.223 0.000 3.069 144 T HA 0.222 4.531 4.350 -0.068 0.000 0.252 144 T C 0.211 174.859 174.700 -0.086 0.000 1.053 144 T CA 0.054 62.087 62.100 -0.111 0.000 0.964 144 T CB 0.228 69.049 68.868 -0.080 0.000 1.005 144 T HN 0.192 nan 8.240 nan 0.000 0.532 145 K N 1.338 121.672 120.400 -0.110 0.000 2.164 145 K HA 0.503 4.782 4.320 -0.068 0.000 0.258 145 K C 0.768 177.341 176.600 -0.044 0.000 0.951 145 K CA -0.448 55.799 56.287 -0.066 0.000 0.844 145 K CB 1.924 34.385 32.500 -0.065 0.000 1.099 145 K HN 0.054 nan 8.250 nan 0.000 0.435 146 S N 0.822 116.511 115.700 -0.019 0.000 2.439 146 S HA 0.054 4.483 4.470 -0.068 0.000 0.224 146 S C 0.323 174.925 174.600 0.004 0.000 1.029 146 S CA 0.460 58.659 58.200 -0.001 0.000 0.946 146 S CB 0.321 63.525 63.200 0.007 0.000 0.797 146 S HN 0.499 nan 8.310 nan 0.000 0.504 147 S N 0.420 116.120 115.700 -0.001 0.000 2.502 147 S HA 0.682 5.112 4.470 -0.068 0.000 0.304 147 S C 0.101 174.700 174.600 -0.001 0.000 1.097 147 S CA -0.156 58.046 58.200 0.004 0.000 1.045 147 S CB 1.204 64.407 63.200 0.006 0.000 1.019 147 S HN 0.945 nan 8.310 nan 0.000 0.481 148 G N 2.598 111.401 108.800 0.006 0.000 2.642 148 G HA2 -0.134 3.785 3.960 -0.068 0.000 0.231 148 G HA3 -0.134 3.785 3.960 -0.068 0.000 0.231 148 G C -0.676 174.218 174.900 -0.010 0.000 1.338 148 G CA -0.356 44.748 45.100 0.007 0.000 0.883 148 G HN 0.870 nan 8.290 nan 0.000 0.570 149 T N -0.103 114.445 114.554 -0.009 0.000 2.971 149 T HA 0.672 4.981 4.350 -0.068 0.000 0.304 149 T C -0.657 174.013 174.700 -0.051 0.000 1.038 149 T CA 0.422 62.496 62.100 -0.044 0.000 1.007 149 T CB 1.693 70.613 68.868 0.086 0.000 1.055 149 T HN 1.539 nan 8.240 nan 0.000 0.451 150 S N 2.365 117.952 115.700 -0.188 0.000 2.603 150 S HA 0.612 5.042 4.470 -0.068 0.000 0.274 150 S C -1.891 172.557 174.600 -0.253 0.000 1.168 150 S CA -0.604 57.536 58.200 -0.100 0.000 0.963 150 S CB 0.579 63.751 63.200 -0.047 0.000 1.078 150 S HN 0.562 nan 8.310 nan 0.000 0.477 151 Y N 4.800 125.131 120.300 0.052 0.000 2.331 151 Y HA 0.479 4.990 4.550 -0.066 0.000 0.338 151 Y C -1.696 174.244 175.900 0.066 0.000 0.976 151 Y CA -1.595 56.546 58.100 0.068 0.000 1.137 151 Y CB 1.244 39.751 38.460 0.078 0.000 1.172 151 Y HN 0.510 nan 8.280 nan 0.000 0.478 152 P HA 0.132 nan 4.420 nan 0.000 0.276 152 P C -0.419 177.008 177.300 0.212 0.000 1.244 152 P CA -0.221 62.969 63.100 0.149 0.000 0.801 152 P CB 1.753 33.509 31.700 0.094 0.000 1.006 153 D N -0.411 120.091 120.400 0.169 0.000 2.277 153 D HA 0.018 4.617 4.640 -0.068 0.000 0.209 153 D C 0.798 177.266 176.300 0.279 0.000 0.970 153 D CA 0.828 54.923 54.000 0.159 0.000 0.874 153 D CB 0.238 41.093 40.800 0.091 0.000 0.982 153 D HN 0.263 nan 8.370 nan 0.000 0.504 154 V N -0.008 120.053 119.914 0.245 0.000 2.837 154 V HA 0.380 4.460 4.120 -0.068 0.000 0.310 154 V C 0.137 176.288 176.094 0.095 0.000 1.059 154 V CA -1.225 61.224 62.300 0.249 0.000 1.004 154 V CB 1.631 33.520 31.823 0.109 0.000 1.045 154 V HN -0.122 nan 8.190 nan 0.000 0.465 155 L N 3.390 124.547 121.223 -0.110 0.000 2.455 155 L HA 0.391 4.690 4.340 -0.068 0.000 0.272 155 L C 0.222 176.803 176.870 -0.482 0.000 1.174 155 L CA 0.653 55.025 54.840 -0.781 0.000 0.869 155 L CB -0.087 41.509 42.059 -0.772 0.000 1.130 155 L HN 0.736 nan 8.230 nan 0.000 0.474 156 K N 4.049 124.137 120.400 -0.520 0.000 2.156 156 K HA 0.527 4.806 4.320 -0.068 0.000 0.250 156 K C -1.019 175.301 176.600 -0.465 0.000 0.955 156 K CA -0.415 55.636 56.287 -0.393 0.000 0.855 156 K CB 1.670 34.013 32.500 -0.263 0.000 1.101 156 K HN 0.625 nan 8.250 nan 0.000 0.434 157 c N 1.602 119.819 118.600 -0.639 0.000 2.779 157 c HA 0.680 5.210 4.570 -0.068 0.000 0.314 157 c C -1.049 172.660 174.090 -0.636 0.000 1.231 157 c CA -0.822 55.090 56.329 -0.694 0.000 1.652 157 c CB 1.456 43.424 42.510 -0.903 0.000 2.198 157 c HN 0.742 nan 8.230 nan 0.000 0.483 158 L N 2.426 123.512 121.223 -0.229 0.000 2.505 158 L HA 0.503 4.803 4.340 -0.068 0.000 0.266 158 L C -0.936 176.024 176.870 0.150 0.000 0.954 158 L CA -0.188 54.673 54.840 0.034 0.000 0.852 158 L CB 1.142 43.230 42.059 0.049 0.000 1.282 158 L HN 0.626 nan 8.230 nan 0.000 0.403 159 K N 4.119 124.685 120.400 0.276 0.000 2.258 159 K HA 0.824 5.103 4.320 -0.068 0.000 0.284 159 K C -0.768 175.990 176.600 0.264 0.000 1.051 159 K CA -0.194 56.225 56.287 0.219 0.000 0.923 159 K CB 1.364 33.984 32.500 0.200 0.000 1.046 159 K HN 0.714 nan 8.250 nan 0.000 0.474 160 A N 4.477 127.385 122.820 0.147 0.000 2.520 160 A HA 0.593 4.873 4.320 -0.068 0.000 0.298 160 A C -2.798 174.734 177.584 -0.087 0.000 1.051 160 A CA -1.620 50.445 52.037 0.047 0.000 0.690 160 A CB 1.485 20.510 19.000 0.041 0.000 1.281 160 A HN 0.424 nan 8.150 nan 0.000 0.402 161 P HA 0.470 nan 4.420 nan 0.000 0.286 161 P C -0.464 176.769 177.300 -0.111 0.000 1.261 161 P CA -0.313 62.697 63.100 -0.149 0.000 0.821 161 P CB 0.798 32.392 31.700 -0.176 0.000 1.013 162 I N 2.460 122.991 120.570 -0.064 0.000 2.683 162 I HA 0.010 4.139 4.170 -0.068 0.000 0.286 162 I C 0.867 176.978 176.117 -0.009 0.000 1.175 162 I CA 0.153 61.449 61.300 -0.006 0.000 1.429 162 I CB -0.088 37.828 38.000 -0.140 0.000 1.371 162 I HN 0.108 nan 8.210 nan 0.000 0.569 163 L N 5.551 126.808 121.223 0.056 0.000 2.379 163 L HA 0.319 4.618 4.340 -0.068 0.000 0.269 163 L C 0.683 177.581 176.870 0.047 0.000 1.084 163 L CA -0.724 54.133 54.840 0.028 0.000 0.802 163 L CB 1.349 43.429 42.059 0.035 0.000 1.175 163 L HN 0.679 nan 8.230 nan 0.000 0.448 164 S N -0.631 115.084 115.700 0.024 0.000 2.563 164 S HA -0.038 4.391 4.470 -0.068 0.000 0.284 164 S C 0.525 175.156 174.600 0.052 0.000 1.331 164 S CA -0.614 57.601 58.200 0.026 0.000 1.047 164 S CB 0.801 64.011 63.200 0.016 0.000 0.859 164 S HN 0.586 nan 8.310 nan 0.000 0.514 165 D N 1.993 122.426 120.400 0.055 0.000 2.123 165 D HA -0.122 4.477 4.640 -0.068 0.000 0.196 165 D C 2.334 178.673 176.300 0.065 0.000 0.992 165 D CA 1.904 55.949 54.000 0.074 0.000 0.833 165 D CB -0.677 40.162 40.800 0.066 0.000 0.954 165 D HN 0.776 nan 8.370 nan 0.000 0.455 166 S N 0.349 116.076 115.700 0.045 0.000 2.359 166 S HA -0.204 4.226 4.470 -0.068 0.000 0.224 166 S C 2.149 176.772 174.600 0.038 0.000 1.035 166 S CA 1.850 60.073 58.200 0.039 0.000 1.018 166 S CB -0.714 62.502 63.200 0.026 0.000 0.876 166 S HN 0.312 nan 8.310 nan 0.000 0.448 167 S N 0.830 116.550 115.700 0.033 0.000 2.382 167 S HA -0.138 4.291 4.470 -0.068 0.000 0.228 167 S C 2.135 176.757 174.600 0.036 0.000 1.027 167 S CA 0.828 59.042 58.200 0.024 0.000 0.991 167 S CB -1.432 61.777 63.200 0.015 0.000 0.823 167 S HN 0.691 nan 8.310 nan 0.000 0.469 168 c N 2.383 121.024 118.600 0.069 0.000 2.436 168 c HA 0.016 4.545 4.570 -0.068 0.000 0.277 168 c C 2.758 176.936 174.090 0.148 0.000 1.241 168 c CA 1.192 57.590 56.329 0.115 0.000 1.721 168 c CB -1.167 41.419 42.510 0.126 0.000 2.043 168 c HN 0.625 nan 8.230 nan 0.000 0.472 169 K N 0.471 120.942 120.400 0.119 0.000 2.211 169 K HA -0.070 4.209 4.320 -0.068 0.000 0.203 169 K C 2.163 178.818 176.600 0.092 0.000 1.050 169 K CA 1.549 57.911 56.287 0.126 0.000 0.945 169 K CB -0.250 32.307 32.500 0.096 0.000 0.732 169 K HN 0.473 nan 8.250 nan 0.000 0.451 170 S N 1.065 116.795 115.700 0.050 0.000 2.406 170 S HA -0.079 4.351 4.470 -0.068 0.000 0.228 170 S C 2.095 176.675 174.600 -0.033 0.000 1.020 170 S CA 1.061 59.270 58.200 0.014 0.000 0.965 170 S CB -0.035 63.167 63.200 0.003 0.000 0.798 170 S HN 0.407 nan 8.310 nan 0.000 0.488 171 A N 0.074 122.846 122.820 -0.081 0.000 1.968 171 A HA 0.093 4.372 4.320 -0.068 0.000 0.217 171 A C 0.450 177.747 177.584 -0.478 0.000 1.169 171 A CA 0.792 52.647 52.037 -0.303 0.000 0.638 171 A CB -0.275 18.490 19.000 -0.392 0.000 0.812 171 A HN 0.555 nan 8.150 nan 0.000 0.446 172 Y N -0.178 120.160 120.300 0.063 0.000 2.658 172 Y HA 0.322 4.830 4.550 -0.070 0.000 0.362 172 Y C -2.691 173.278 175.900 0.115 0.000 1.017 172 Y CA -2.754 55.422 58.100 0.127 0.000 1.134 172 Y CB 0.648 39.241 38.460 0.222 0.000 1.144 172 Y HN 0.116 nan 8.280 nan 0.000 0.655 173 P HA 0.085 nan 4.420 nan 0.000 0.265 173 P C 1.046 178.422 177.300 0.127 0.000 1.193 173 P CA 1.261 64.433 63.100 0.120 0.000 0.765 173 P CB 0.955 32.696 31.700 0.069 0.000 0.823 174 G N 2.703 111.565 108.800 0.104 0.000 2.184 174 G HA2 -0.319 3.600 3.960 -0.068 0.000 0.264 174 G HA3 -0.319 3.600 3.960 -0.068 0.000 0.264 174 G C 0.747 175.696 174.900 0.081 0.000 0.975 174 G CA 0.249 45.394 45.100 0.075 0.000 0.642 174 G HN 0.583 nan 8.290 nan 0.000 0.536 175 Q N -0.915 118.975 119.800 0.150 0.000 2.245 175 Q HA 0.337 4.636 4.340 -0.068 0.000 0.236 175 Q C 0.601 176.744 176.000 0.238 0.000 0.842 175 Q CA -0.164 55.727 55.803 0.146 0.000 0.945 175 Q CB 1.000 29.850 28.738 0.187 0.000 1.122 175 Q HN 0.497 nan 8.270 nan 0.000 0.506 176 I N 2.665 123.379 120.570 0.240 0.000 2.342 176 I HA 0.143 4.272 4.170 -0.068 0.000 0.291 176 I C 0.870 177.075 176.117 0.146 0.000 1.010 176 I CA 0.203 61.633 61.300 0.217 0.000 1.308 176 I CB 0.788 38.901 38.000 0.189 0.000 1.400 176 I HN 0.059 nan 8.210 nan 0.000 0.488 177 T N 1.301 115.938 114.554 0.139 0.000 2.922 177 T HA 0.248 4.558 4.350 -0.068 0.000 0.281 177 T C 1.207 175.968 174.700 0.101 0.000 1.005 177 T CA -0.149 62.010 62.100 0.099 0.000 0.982 177 T CB 1.328 70.246 68.868 0.084 0.000 1.158 177 T HN 0.568 nan 8.240 nan 0.000 0.566 178 S N 0.114 115.858 115.700 0.074 0.000 2.507 178 S HA -0.065 4.365 4.470 -0.068 0.000 0.235 178 S C 1.001 175.653 174.600 0.087 0.000 0.988 178 S CA 0.329 58.569 58.200 0.066 0.000 0.944 178 S CB -0.714 62.503 63.200 0.029 0.000 0.762 178 S HN 0.681 nan 8.310 nan 0.000 0.526 179 N N 0.839 119.608 118.700 0.114 0.000 2.268 179 N HA 0.358 5.057 4.740 -0.068 0.000 0.204 179 N C -0.419 175.233 175.510 0.237 0.000 1.124 179 N CA 0.263 53.422 53.050 0.182 0.000 0.838 179 N CB 0.274 38.889 38.487 0.213 0.000 0.994 179 N HN 0.537 nan 8.380 nan 0.000 0.489 180 M N 0.366 120.086 119.600 0.200 0.000 2.518 180 M HA 0.453 4.892 4.480 -0.068 0.000 0.300 180 M C -1.296 175.137 176.300 0.223 0.000 1.175 180 M CA -1.023 54.365 55.300 0.148 0.000 0.890 180 M CB 2.550 35.214 32.600 0.107 0.000 1.710 180 M HN -0.051 nan 8.290 nan 0.000 0.453 181 F N -0.699 119.294 119.950 0.072 0.000 2.613 181 F HA 0.799 5.282 4.527 -0.073 0.000 0.310 181 F C -1.359 174.493 175.800 0.087 0.000 1.085 181 F CA -1.221 56.820 58.000 0.068 0.000 0.945 181 F CB 0.737 39.780 39.000 0.071 0.000 1.298 181 F HN 0.472 nan 8.300 nan 0.000 0.455 182 c N 2.427 121.160 118.600 0.221 0.000 2.405 182 c HA 0.874 5.403 4.570 -0.068 0.000 0.365 182 c C 0.277 174.573 174.090 0.342 0.000 1.233 182 c CA -0.018 56.400 56.329 0.148 0.000 2.230 182 c CB 0.385 42.961 42.510 0.110 0.000 2.443 182 c HN 1.017 nan 8.230 nan 0.000 0.556 183 A N 2.668 125.685 122.820 0.328 0.000 2.569 183 A HA 0.635 4.914 4.320 -0.068 0.000 0.282 183 A C -1.424 176.233 177.584 0.123 0.000 1.165 183 A CA -0.314 51.838 52.037 0.193 0.000 0.747 183 A CB 0.262 19.291 19.000 0.048 0.000 1.215 183 A HN 0.814 nan 8.150 nan 0.000 0.431 184 Y N 2.908 123.246 120.300 0.062 0.000 2.342 184 Y HA 0.320 4.831 4.550 -0.065 0.000 0.338 184 Y C 1.202 177.120 175.900 0.029 0.000 0.965 184 Y CA -0.515 57.609 58.100 0.041 0.000 1.159 184 Y CB 1.446 39.927 38.460 0.036 0.000 1.157 184 Y HN 0.651 nan 8.280 nan 0.000 0.486 185 L N 2.287 123.578 121.223 0.114 0.000 2.275 185 L HA -0.165 4.134 4.340 -0.068 0.000 0.215 185 L C 2.284 179.197 176.870 0.072 0.000 1.119 185 L CA 1.025 55.904 54.840 0.064 0.000 0.790 185 L CB -0.145 41.930 42.059 0.027 0.000 0.919 185 L HN 0.723 nan 8.230 nan 0.000 0.443 186 E N 1.354 121.619 120.200 0.109 0.000 2.338 186 E HA -0.055 4.255 4.350 -0.068 0.000 0.197 186 E C 0.862 177.498 176.600 0.060 0.000 1.007 186 E CA 0.852 57.296 56.400 0.073 0.000 0.849 186 E CB -0.116 29.625 29.700 0.069 0.000 0.774 186 E HN 0.319 nan 8.360 nan 0.000 0.506 187 G N 1.791 110.644 108.800 0.088 0.000 3.391 187 G HA2 -0.180 3.740 3.960 -0.068 0.000 0.683 187 G HA3 -0.180 3.740 3.960 -0.068 0.000 0.683 187 G C -0.756 174.171 174.900 0.046 0.000 1.071 187 G CA -0.198 44.941 45.100 0.066 0.000 0.904 187 G HN 0.209 nan 8.290 nan 0.000 0.452 188 K N 0.509 120.932 120.400 0.038 0.000 6.826 188 K HA -0.025 4.255 4.320 -0.068 0.000 0.788 188 K C -0.664 176.047 176.600 0.186 0.000 2.287 188 K CA 1.304 57.631 56.287 0.068 0.000 1.704 188 K CB -0.317 32.143 32.500 -0.067 0.000 2.053 188 K HN 1.069 nan 8.250 nan 0.000 0.296 189 D N 0.212 120.695 120.400 0.138 0.000 2.694 189 D HA 0.266 4.865 4.640 -0.068 0.000 0.260 189 D C -0.773 175.598 176.300 0.118 0.000 1.250 189 D CA 0.174 54.264 54.000 0.150 0.000 0.763 189 D CB 1.440 42.308 40.800 0.112 0.000 1.311 189 D HN 0.328 nan 8.370 nan 0.000 0.420 190 S N -0.199 115.592 115.700 0.151 0.000 2.655 190 S HA 0.753 5.182 4.470 -0.068 0.000 0.265 190 S C 0.129 174.776 174.600 0.078 0.000 1.240 190 S CA -0.404 57.869 58.200 0.122 0.000 0.986 190 S CB 1.400 64.718 63.200 0.196 0.000 0.985 190 S HN 0.704 nan 8.310 nan 0.000 0.562 191 c N -0.482 118.168 118.600 0.084 0.000 3.314 191 c HA 0.481 5.010 4.570 -0.068 0.000 0.344 191 c C -0.808 173.364 174.090 0.137 0.000 1.461 191 c CA -0.555 55.822 56.329 0.080 0.000 1.249 191 c CB 1.045 43.578 42.510 0.038 0.000 1.632 191 c HN 1.106 nan 8.230 nan 0.000 0.452 192 Q N 0.636 120.530 119.800 0.156 0.000 2.304 192 Q HA 0.363 4.662 4.340 -0.068 0.000 0.315 192 Q C 1.138 177.351 176.000 0.355 0.000 1.075 192 Q CA 2.043 57.990 55.803 0.242 0.000 0.988 192 Q CB 0.147 29.036 28.738 0.251 0.000 1.146 192 Q HN 1.687 nan 8.270 nan 0.000 0.383 193 G N 3.743 112.764 108.800 0.368 0.000 2.279 193 G HA2 -0.235 3.685 3.960 -0.068 0.000 0.223 193 G HA3 -0.235 3.685 3.960 -0.068 0.000 0.223 193 G C 0.447 175.617 174.900 0.450 0.000 1.015 193 G CA 0.238 45.620 45.100 0.471 0.000 0.621 193 G HN 0.742 nan 8.290 nan 0.000 0.506 194 D N 1.288 121.872 120.400 0.307 0.000 2.323 194 D HA 0.175 4.775 4.640 -0.068 0.000 0.209 194 D C 1.436 177.859 176.300 0.206 0.000 0.973 194 D CA 0.845 54.987 54.000 0.237 0.000 0.874 194 D CB -0.043 40.855 40.800 0.164 0.000 0.930 194 D HN 0.386 nan 8.370 nan 0.000 0.521 195 S N -0.437 115.392 115.700 0.215 0.000 2.599 195 S HA 0.231 4.660 4.470 -0.068 0.000 0.303 195 S C 1.594 176.232 174.600 0.063 0.000 1.267 195 S CA 0.904 59.222 58.200 0.196 0.000 1.055 195 S CB 0.727 64.117 63.200 0.316 0.000 0.790 195 S HN 0.497 nan 8.310 nan 0.000 0.500 196 G N 2.155 110.979 108.800 0.039 0.000 2.253 196 G HA2 -0.199 3.721 3.960 -0.068 0.000 0.251 196 G HA3 -0.199 3.721 3.960 -0.068 0.000 0.251 196 G C 0.445 175.386 174.900 0.068 0.000 0.998 196 G CA 0.081 45.176 45.100 -0.009 0.000 0.621 196 G HN 1.133 nan 8.290 nan 0.000 0.524 197 G N 0.711 109.579 108.800 0.113 0.000 2.563 197 G HA2 0.648 4.567 3.960 -0.068 0.000 0.283 197 G HA3 0.648 4.567 3.960 -0.068 0.000 0.283 197 G C -2.136 172.854 174.900 0.150 0.000 1.309 197 G CA -0.343 44.838 45.100 0.135 0.000 1.022 197 G HN 0.359 nan 8.290 nan 0.000 0.501 198 P HA 0.358 nan 4.420 nan 0.000 0.286 198 P C -0.911 176.456 177.300 0.112 0.000 1.261 198 P CA -0.417 62.786 63.100 0.170 0.000 0.821 198 P CB 1.977 33.869 31.700 0.320 0.000 1.013 199 V N 3.348 123.305 119.914 0.073 0.000 2.376 199 V HA 0.233 4.313 4.120 -0.068 0.000 0.287 199 V C 0.164 176.271 176.094 0.023 0.000 1.015 199 V CA -0.658 61.642 62.300 -0.000 0.000 0.834 199 V CB 1.848 33.618 31.823 -0.087 0.000 1.001 199 V HN 0.272 nan 8.190 nan 0.000 0.428 200 V N 4.349 124.269 119.914 0.012 0.000 2.417 200 V HA 0.499 4.578 4.120 -0.068 0.000 0.291 200 V C -0.296 175.783 176.094 -0.025 0.000 1.024 200 V CA -0.284 61.993 62.300 -0.039 0.000 0.861 200 V CB 1.723 33.492 31.823 -0.090 0.000 0.985 200 V HN 1.003 nan 8.190 nan 0.000 0.436 201 c N 2.604 121.174 118.600 -0.050 0.000 2.396 201 c HA 0.520 5.049 4.570 -0.068 0.000 0.321 201 c C 0.858 174.917 174.090 -0.051 0.000 1.233 201 c CA -0.909 55.389 56.329 -0.051 0.000 1.440 201 c CB 0.725 43.184 42.510 -0.085 0.000 2.110 201 c HN 0.996 nan 8.230 nan 0.000 0.473 202 S N 1.314 116.993 115.700 -0.034 0.000 3.491 202 S HA -0.111 4.318 4.470 -0.068 0.000 0.371 202 S C 1.269 175.848 174.600 -0.035 0.000 0.980 202 S CA 1.506 59.688 58.200 -0.030 0.000 1.204 202 S CB -1.541 61.638 63.200 -0.036 0.000 0.915 202 S HN 2.467 nan 8.310 nan 0.000 0.482 203 G N -0.655 108.123 108.800 -0.037 0.000 2.168 203 G HA2 -0.345 3.575 3.960 -0.068 0.000 0.263 203 G HA3 -0.345 3.575 3.960 -0.068 0.000 0.263 203 G C 0.050 174.895 174.900 -0.090 0.000 0.977 203 G CA 0.961 46.029 45.100 -0.053 0.000 0.659 203 G HN 0.628 nan 8.290 nan 0.000 0.533 210 Q N 2.068 121.890 119.800 0.036 0.000 2.402 210 Q HA 0.475 4.774 4.340 -0.068 0.000 0.206 210 Q C 0.627 176.803 176.000 0.294 0.000 0.919 210 Q CA 0.812 56.656 55.803 0.067 0.000 0.923 210 Q CB 1.606 30.289 28.738 -0.093 0.000 1.048 210 Q HN 0.734 nan 8.270 nan 0.000 0.515 211 G N 0.302 109.291 108.800 0.316 0.000 2.659 211 G HA2 0.652 4.571 3.960 -0.068 0.000 0.296 211 G HA3 0.652 4.571 3.960 -0.068 0.000 0.296 211 G C -1.277 173.759 174.900 0.227 0.000 1.369 211 G CA -0.533 44.822 45.100 0.423 0.000 0.937 211 G HN 0.011 nan 8.290 nan 0.000 0.485 212 I N 1.051 121.752 120.570 0.218 0.000 2.465 212 I HA 0.253 4.382 4.170 -0.068 0.000 0.291 212 I C 0.081 176.349 176.117 0.252 0.000 1.014 212 I CA -1.117 60.295 61.300 0.187 0.000 1.093 212 I CB 2.389 40.462 38.000 0.122 0.000 1.267 212 I HN 0.130 nan 8.210 nan 0.000 0.431 213 V N 5.247 125.325 119.914 0.273 0.000 2.458 213 V HA -0.024 4.056 4.120 -0.068 0.000 0.287 213 V C 0.818 176.988 176.094 0.126 0.000 1.009 213 V CA 0.736 63.179 62.300 0.238 0.000 1.091 213 V CB 0.711 32.674 31.823 0.233 0.000 0.960 213 V HN 0.973 nan 8.190 nan 0.000 0.476 214 S N 5.101 120.767 115.700 -0.057 0.000 3.066 214 S HA 0.351 4.780 4.470 -0.068 0.000 0.235 214 S C 0.020 174.713 174.600 0.154 0.000 0.995 214 S CA 0.085 58.373 58.200 0.146 0.000 0.835 214 S CB 0.530 63.791 63.200 0.102 0.000 0.814 214 S HN 0.882 nan 8.310 nan 0.000 0.594 215 W N -0.305 120.815 121.300 -0.300 0.000 2.826 215 W HA 0.623 5.246 4.660 -0.062 0.000 0.410 215 W C -0.419 175.896 176.519 -0.341 0.000 1.128 215 W CA -0.436 56.732 57.345 -0.296 0.000 1.176 215 W CB 0.248 29.527 29.460 -0.302 0.000 1.475 215 W HN 0.579 nan 8.180 nan 0.000 0.588 216 G N 0.118 108.957 108.800 0.065 0.000 2.342 216 G HA2 0.429 4.349 3.960 -0.068 0.000 0.297 216 G HA3 0.429 4.349 3.960 -0.068 0.000 0.297 216 G C -1.954 173.098 174.900 0.254 0.000 1.313 216 G CA -0.048 44.992 45.100 -0.100 0.000 0.830 216 G HN 0.730 nan 8.290 nan 0.000 0.506 220 c N 1.019 119.655 118.600 0.060 0.000 3.327 220 c HA 0.788 5.317 4.570 -0.068 0.000 0.192 220 c C -0.555 173.564 174.090 0.049 0.000 1.603 220 c CA -0.700 55.661 56.329 0.053 0.000 1.222 220 c CB -0.785 41.750 42.510 0.041 0.000 1.981 220 c HN 0.653 nan 8.230 nan 0.000 0.563 221 Q N 0.136 119.965 119.800 0.048 0.000 2.938 221 Q HA 0.103 4.403 4.340 -0.068 0.000 0.230 221 Q C -1.186 174.830 176.000 0.028 0.000 1.008 221 Q CA -0.399 55.424 55.803 0.034 0.000 0.925 221 Q CB 0.816 29.575 28.738 0.034 0.000 2.116 221 Q HN 0.624 nan 8.270 nan 0.000 0.515 222 K N 1.930 122.340 120.400 0.018 0.000 2.511 222 K HA -0.018 4.261 4.320 -0.068 0.000 0.280 222 K C 0.219 176.810 176.600 -0.016 0.000 1.008 222 K CA 0.585 56.878 56.287 0.011 0.000 1.050 222 K CB 0.190 32.694 32.500 0.006 0.000 0.889 222 K HN 0.611 nan 8.250 nan 0.000 0.484 223 N N 2.232 120.919 118.700 -0.022 0.000 2.753 223 N HA -0.160 4.540 4.740 -0.068 0.000 0.251 223 N C -1.217 174.196 175.510 -0.161 0.000 1.097 223 N CA 1.046 54.052 53.050 -0.072 0.000 0.786 223 N CB -0.370 38.071 38.487 -0.076 0.000 1.137 223 N HN 0.563 nan 8.380 nan 0.000 0.566 224 K N 0.107 120.445 120.400 -0.103 0.000 2.762 224 K HA 0.315 4.595 4.320 -0.068 0.000 0.180 224 K C -2.373 174.263 176.600 0.061 0.000 1.067 224 K CA -1.186 55.028 56.287 -0.122 0.000 0.973 224 K CB 1.867 34.357 32.500 -0.016 0.000 1.290 224 K HN 0.151 nan 8.250 nan 0.000 0.604 225 P HA 0.063 nan 4.420 nan 0.000 0.274 225 P C 0.459 177.794 177.300 0.057 0.000 1.246 225 P CA -0.207 62.952 63.100 0.097 0.000 0.795 225 P CB 0.752 32.501 31.700 0.082 0.000 1.006 226 G N -0.015 108.779 108.800 -0.010 0.000 2.414 226 G HA2 0.335 4.255 3.960 -0.068 0.000 0.236 226 G HA3 0.335 4.255 3.960 -0.068 0.000 0.236 226 G C -0.410 174.073 174.900 -0.695 0.000 1.293 226 G CA -0.256 44.635 45.100 -0.348 0.000 0.869 226 G HN 0.336 nan 8.290 nan 0.000 0.556 227 V N 2.427 121.602 119.914 -1.232 0.000 2.513 227 V HA 0.504 4.583 4.120 -0.068 0.000 0.299 227 V C -0.860 174.379 176.094 -1.425 0.000 1.035 227 V CA -0.617 60.897 62.300 -1.310 0.000 0.889 227 V CB 1.099 31.677 31.823 -2.075 0.000 0.988 227 V HN 0.639 nan 8.190 nan 0.000 0.440 228 Y N 0.587 120.433 120.300 -0.756 0.000 2.512 228 Y HA 0.478 4.989 4.550 -0.066 0.000 0.348 228 Y C 0.683 176.284 175.900 -0.500 0.000 0.990 228 Y CA -0.859 56.822 58.100 -0.699 0.000 1.033 228 Y CB 1.978 39.723 38.460 -1.192 0.000 1.259 228 Y HN 0.546 nan 8.280 nan 0.000 0.461 229 T N 2.525 117.059 114.554 -0.034 0.000 2.870 229 T HA 0.072 4.382 4.350 -0.068 0.000 0.300 229 T C 0.048 174.922 174.700 0.290 0.000 0.989 229 T CA -0.475 61.691 62.100 0.110 0.000 1.139 229 T CB 0.197 69.109 68.868 0.073 0.000 0.920 229 T HN 0.390 nan 8.240 nan 0.000 0.537 230 K N 3.868 124.527 120.400 0.431 0.000 2.150 230 K HA 0.221 4.500 4.320 -0.068 0.000 0.261 230 K C 1.052 177.936 176.600 0.473 0.000 1.127 230 K CA -0.321 56.298 56.287 0.553 0.000 0.989 230 K CB -0.188 32.575 32.500 0.437 0.000 1.475 230 K HN 0.388 nan 8.250 nan 0.000 0.391 231 V N 3.086 123.256 119.914 0.427 0.000 2.453 231 V HA -0.369 3.710 4.120 -0.068 0.000 0.252 231 V C 2.301 178.584 176.094 0.314 0.000 1.068 231 V CA 1.969 64.508 62.300 0.398 0.000 1.070 231 V CB -1.009 30.969 31.823 0.259 0.000 0.664 231 V HN 0.996 nan 8.190 nan 0.000 0.461 232 c N 0.311 119.015 118.600 0.174 0.000 2.419 232 c HA -0.088 4.441 4.570 -0.068 0.000 0.283 232 c C 2.318 176.419 174.090 0.019 0.000 1.373 232 c CA 0.603 56.977 56.329 0.075 0.000 1.781 232 c CB -1.682 40.836 42.510 0.013 0.000 1.886 232 c HN 0.573 nan 8.230 nan 0.000 0.520 233 N N 0.341 119.008 118.700 -0.055 0.000 2.453 233 N HA -0.012 4.687 4.740 -0.068 0.000 0.183 233 N C 0.831 176.032 175.510 -0.517 0.000 1.041 233 N CA 1.191 54.034 53.050 -0.345 0.000 0.900 233 N CB -0.407 37.747 38.487 -0.554 0.000 0.961 233 N HN 0.774 nan 8.380 nan 0.000 0.443 234 Y N -0.999 119.386 120.300 0.142 0.000 2.500 234 Y HA 0.158 4.666 4.550 -0.069 0.000 0.246 234 Y C 1.907 177.979 175.900 0.286 0.000 1.146 234 Y CA -0.421 57.837 58.100 0.263 0.000 1.230 234 Y CB -0.116 38.532 38.460 0.314 0.000 1.214 234 Y HN -0.145 nan 8.280 nan 0.000 0.526 235 V N -2.723 117.340 119.914 0.249 0.000 2.332 235 V HA -0.263 3.816 4.120 -0.068 0.000 0.248 235 V C 2.011 178.178 176.094 0.122 0.000 1.055 235 V CA 2.326 64.721 62.300 0.158 0.000 1.038 235 V CB -1.175 30.697 31.823 0.082 0.000 0.651 235 V HN 0.274 nan 8.190 nan 0.000 0.450 236 S N -0.390 115.386 115.700 0.127 0.000 2.359 236 S HA -0.243 4.186 4.470 -0.068 0.000 0.224 236 S C 1.428 176.112 174.600 0.140 0.000 1.035 236 S CA 1.982 60.243 58.200 0.102 0.000 1.018 236 S CB -0.707 62.550 63.200 0.095 0.000 0.876 236 S HN 0.909 nan 8.310 nan 0.000 0.448 237 W N 2.276 123.617 121.300 0.068 0.000 2.379 237 W HA -0.027 4.592 4.660 -0.069 0.000 0.307 237 W C 1.713 178.243 176.519 0.019 0.000 1.200 237 W CA 0.908 58.297 57.345 0.073 0.000 1.297 237 W CB -0.512 29.070 29.460 0.203 0.000 1.140 237 W HN 0.176 nan 8.180 nan 0.000 0.507 238 I N 1.004 121.545 120.570 -0.048 0.000 2.127 238 I HA -0.381 3.748 4.170 -0.068 0.000 0.241 238 I C 2.465 178.321 176.117 -0.436 0.000 1.075 238 I CA 1.945 63.010 61.300 -0.391 0.000 1.334 238 I CB -0.684 37.270 38.000 -0.075 0.000 1.040 238 I HN -0.038 nan 8.210 nan 0.000 0.405 239 K N 0.186 120.448 120.400 -0.230 0.000 2.026 239 K HA -0.242 4.038 4.320 -0.068 0.000 0.208 239 K C 2.197 178.640 176.600 -0.261 0.000 1.048 239 K CA 1.352 57.505 56.287 -0.223 0.000 0.929 239 K CB -0.307 32.125 32.500 -0.113 0.000 0.713 239 K HN 0.361 nan 8.250 nan 0.000 0.439 240 Q N 0.912 120.580 119.800 -0.220 0.000 2.124 240 Q HA -0.147 4.152 4.340 -0.068 0.000 0.202 240 Q C 1.592 177.416 176.000 -0.295 0.000 0.977 240 Q CA 1.912 57.599 55.803 -0.193 0.000 0.850 240 Q CB -0.135 28.543 28.738 -0.100 0.000 0.901 240 Q HN 0.228 nan 8.270 nan 0.000 0.429 241 T N 1.599 115.852 114.554 -0.501 0.000 2.770 241 T HA -0.018 4.292 4.350 -0.068 0.000 0.263 241 T C 2.031 176.359 174.700 -0.619 0.000 1.039 241 T CA 1.262 63.007 62.100 -0.592 0.000 1.142 241 T CB -0.163 68.100 68.868 -1.009 0.000 0.868 241 T HN 0.254 nan 8.240 nan 0.000 0.435 242 I N 1.415 121.482 120.570 -0.837 0.000 2.226 242 I HA -0.187 3.943 4.170 -0.068 0.000 0.245 242 I C 2.871 178.717 176.117 -0.451 0.000 1.100 242 I CA 1.157 61.834 61.300 -1.038 0.000 1.374 242 I CB -0.406 36.930 38.000 -1.105 0.000 1.057 242 I HN 0.189 nan 8.210 nan 0.000 0.413 243 A N -0.449 122.184 122.820 -0.312 0.000 1.972 243 A HA -0.147 4.132 4.320 -0.068 0.000 0.219 243 A C 2.320 179.848 177.584 -0.094 0.000 1.169 243 A CA 1.924 53.867 52.037 -0.156 0.000 0.635 243 A CB -0.443 18.480 19.000 -0.128 0.000 0.810 243 A HN 0.393 nan 8.150 nan 0.000 0.446 244 S N -0.176 115.456 115.700 -0.114 0.000 2.575 244 S HA 0.145 4.574 4.470 -0.068 0.000 0.215 244 S C 0.533 175.135 174.600 0.004 0.000 0.966 244 S CA -0.361 57.808 58.200 -0.051 0.000 0.911 244 S CB -0.100 63.063 63.200 -0.061 0.000 0.780 244 S HN 0.587 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.725 118.700 0.041 0.000 1.763 245 N HA 0.000 4.699 4.740 -0.068 0.000 0.220 245 N CA 0.000 53.166 53.050 0.193 0.000 0.885 245 N CB 0.000 38.673 38.487 0.311 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667