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 1y5b_1_T DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SETYNNDIML 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 0.000 176.104 176.117 -0.022 0.000 1.063 16 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 16 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 17 V N 4.332 124.244 119.914 -0.003 0.000 2.439 17 V HA 0.671 4.796 4.120 0.007 0.000 0.282 17 V C 1.177 177.270 176.094 -0.001 0.000 1.039 17 V CA 0.668 62.964 62.300 -0.007 0.000 0.913 17 V CB 1.220 33.044 31.823 0.000 0.000 0.983 17 V HN 1.152 nan 8.190 nan 0.000 0.460 18 G N 3.586 112.381 108.800 -0.008 0.000 2.148 18 G HA2 -0.161 3.803 3.960 0.007 0.000 0.254 18 G HA3 -0.161 3.803 3.960 0.007 0.000 0.254 18 G C 0.500 175.411 174.900 0.018 0.000 0.981 18 G CA 0.259 45.354 45.100 -0.009 0.000 0.670 18 G HN 1.276 nan 8.290 nan 0.000 0.528 19 G N -0.664 108.150 108.800 0.023 0.000 2.641 19 G HA2 0.859 4.823 3.960 0.007 0.000 0.239 19 G HA3 0.859 4.823 3.960 0.007 0.000 0.239 19 G C -0.347 174.627 174.900 0.124 0.000 1.402 19 G CA -0.322 44.809 45.100 0.053 0.000 1.046 19 G HN 1.365 nan 8.290 nan 0.000 0.565 20 Y N -3.311 116.966 120.300 -0.040 0.000 2.597 20 Y HA 0.641 5.195 4.550 0.007 0.000 0.340 20 Y C -0.180 175.689 175.900 -0.052 0.000 1.097 20 Y CA -1.436 56.640 58.100 -0.040 0.000 1.037 20 Y CB 0.446 38.886 38.460 -0.033 0.000 1.305 20 Y HN 0.434 nan 8.280 nan 0.000 0.463 21 T N 1.687 116.280 114.554 0.065 0.000 2.829 21 T HA 0.030 4.384 4.350 0.007 0.000 0.293 21 T C 0.894 175.598 174.700 0.006 0.000 0.970 21 T CA -0.017 62.072 62.100 -0.018 0.000 1.168 21 T CB 0.201 69.086 68.868 0.029 0.000 0.911 21 T HN 0.922 nan 8.240 nan 0.000 0.535 22 c N 2.687 121.194 118.600 -0.155 0.000 2.429 22 c HA 0.326 4.900 4.570 0.007 0.000 0.277 22 c C 1.708 175.806 174.090 0.014 0.000 1.262 22 c CA 0.475 56.738 56.329 -0.111 0.000 1.733 22 c CB -1.670 40.711 42.510 -0.214 0.000 2.010 22 c HN 1.272 nan 8.230 nan 0.000 0.483 23 G N -0.608 108.185 108.800 -0.011 0.000 2.906 23 G HA2 0.402 4.367 3.960 0.007 0.000 0.686 23 G HA3 0.402 4.367 3.960 0.007 0.000 0.686 23 G C -0.457 174.434 174.900 -0.014 0.000 1.170 23 G CA -0.489 44.614 45.100 0.005 0.000 0.775 23 G HN 1.059 nan 8.290 nan 0.000 0.630 24 A N 1.529 124.351 122.820 0.004 0.000 2.561 24 A HA 0.512 4.836 4.320 0.007 0.000 0.251 24 A C 1.390 178.974 177.584 -0.001 0.000 1.062 24 A CA 1.326 53.370 52.037 0.011 0.000 0.761 24 A CB -0.576 18.440 19.000 0.026 0.000 0.986 24 A HN 2.204 nan 8.150 nan 0.000 0.510 25 N N 0.168 118.862 118.700 -0.009 0.000 2.782 25 N HA -0.228 4.516 4.740 0.007 0.000 0.251 25 N C 0.772 176.256 175.510 -0.043 0.000 1.101 25 N CA 1.272 54.310 53.050 -0.019 0.000 0.764 25 N CB -1.660 36.830 38.487 0.005 0.000 1.122 25 N HN 0.958 nan 8.380 nan 0.000 0.561 26 T N -3.917 110.602 114.554 -0.058 0.000 3.113 26 T HA 0.178 4.532 4.350 0.007 0.000 0.256 26 T C 0.607 175.242 174.700 -0.109 0.000 1.131 26 T CA 0.546 62.614 62.100 -0.053 0.000 1.074 26 T CB 0.377 69.230 68.868 -0.026 0.000 0.944 26 T HN 0.070 nan 8.240 nan 0.000 0.516 27 V N 3.183 122.967 119.914 -0.216 0.000 2.320 27 V HA 0.299 4.423 4.120 0.007 0.000 0.257 27 V C -1.815 173.946 176.094 -0.556 0.000 0.996 27 V CA -1.600 60.414 62.300 -0.477 0.000 0.928 27 V CB 1.068 32.579 31.823 -0.519 0.000 1.169 27 V HN 0.167 nan 8.190 nan 0.000 0.475 28 P HA -0.099 nan 4.420 nan 0.000 0.230 28 P C 0.969 178.233 177.300 -0.060 0.000 1.158 28 P CA 0.944 63.970 63.100 -0.124 0.000 0.769 28 P CB -0.001 31.700 31.700 0.002 0.000 0.807 29 Y N -1.370 118.952 120.300 0.037 0.000 2.482 29 Y HA 0.354 4.908 4.550 0.006 0.000 0.270 29 Y C 1.138 177.072 175.900 0.056 0.000 1.152 29 Y CA -1.027 57.101 58.100 0.046 0.000 1.292 29 Y CB -1.255 37.228 38.460 0.038 0.000 1.070 29 Y HN -0.147 nan 8.280 nan 0.000 0.528 30 Q N 2.763 122.437 119.800 -0.210 0.000 2.296 30 Q HA 0.422 4.766 4.340 0.007 0.000 0.262 30 Q C -0.453 175.624 176.000 0.127 0.000 0.981 30 Q CA -0.482 55.299 55.803 -0.036 0.000 0.905 30 Q CB 1.246 29.858 28.738 -0.210 0.000 1.186 30 Q HN 0.345 nan 8.270 nan 0.000 0.399 31 V N 1.092 121.120 119.914 0.191 0.000 2.919 31 V HA 0.832 4.956 4.120 0.007 0.000 0.316 31 V C -0.639 175.609 176.094 0.257 0.000 1.077 31 V CA -0.621 61.795 62.300 0.193 0.000 0.977 31 V CB 1.950 33.835 31.823 0.103 0.000 1.039 31 V HN 0.774 nan 8.190 nan 0.000 0.441 32 S N 3.537 119.296 115.700 0.097 0.000 2.449 32 S HA 0.669 5.143 4.470 0.007 0.000 0.310 32 S C -0.606 173.865 174.600 -0.216 0.000 1.096 32 S CA -0.767 57.397 58.200 -0.059 0.000 1.095 32 S CB 0.530 63.489 63.200 -0.401 0.000 1.007 32 S HN 0.805 nan 8.310 nan 0.000 0.474 33 L N 5.327 126.303 121.223 -0.410 0.000 2.276 33 L HA 0.506 4.850 4.340 0.007 0.000 0.286 33 L C 0.736 177.182 176.870 -0.706 0.000 1.061 33 L CA -0.622 53.844 54.840 -0.623 0.000 0.807 33 L CB 0.637 42.126 42.059 -0.949 0.000 1.177 33 L HN 0.694 nan 8.230 nan 0.000 0.429 38 G N 0.540 109.101 108.800 -0.399 0.000 2.195 38 G HA2 -0.106 3.859 3.960 0.007 0.000 0.224 38 G HA3 -0.106 3.859 3.960 0.007 0.000 0.224 38 G C -0.210 174.695 174.900 0.008 0.000 0.990 38 G CA 0.639 45.655 45.100 -0.141 0.000 0.639 38 G HN 1.920 nan 8.290 nan 0.000 0.514 39 Y N -2.281 117.995 120.300 -0.039 0.000 2.641 39 Y HA 0.711 5.265 4.550 0.007 0.000 0.333 39 Y C -0.304 175.605 175.900 0.014 0.000 1.174 39 Y CA -1.463 56.620 58.100 -0.029 0.000 1.057 39 Y CB 0.172 38.615 38.460 -0.028 0.000 1.322 39 Y HN 0.437 nan 8.280 nan 0.000 0.457 40 H N 2.192 121.265 119.070 0.006 0.000 2.964 40 H HA 0.274 4.835 4.556 0.007 0.000 0.328 40 H C -0.116 175.301 175.328 0.149 0.000 1.030 40 H CA 0.561 56.551 56.048 -0.096 0.000 1.445 40 H CB 0.543 30.171 29.762 -0.223 0.000 1.449 40 H HN 0.676 nan 8.280 nan 0.000 0.581 41 F N 0.890 120.495 119.950 -0.574 0.000 2.880 41 F HA 0.438 4.969 4.527 0.007 0.000 0.346 41 F C -0.532 174.971 175.800 -0.495 0.000 1.054 41 F CA -0.801 56.975 58.000 -0.373 0.000 1.151 41 F CB -0.098 38.844 39.000 -0.096 0.000 1.066 41 F HN 0.474 nan 8.300 nan 0.000 0.566 42 c N 0.510 118.359 118.600 -1.252 0.000 3.312 42 c HA 0.757 5.331 4.570 0.007 0.000 0.332 42 c C 0.629 174.493 174.090 -0.377 0.000 1.340 42 c CA -0.579 55.375 56.329 -0.625 0.000 1.265 42 c CB 1.173 43.382 42.510 -0.502 0.000 1.563 42 c HN 0.704 nan 8.230 nan 0.000 0.471 43 G N -0.048 108.743 108.800 -0.015 0.000 2.531 43 G HA2 0.812 4.776 3.960 0.007 0.000 0.313 43 G HA3 0.812 4.776 3.960 0.007 0.000 0.313 43 G C -0.247 174.667 174.900 0.023 0.000 1.238 43 G CA 0.223 45.400 45.100 0.127 0.000 0.994 43 G HN 1.464 nan 8.290 nan 0.000 0.493 44 G N -1.852 106.998 108.800 0.083 0.000 2.506 44 G HA2 0.525 4.489 3.960 0.007 0.000 0.292 44 G HA3 0.525 4.489 3.960 0.007 0.000 0.292 44 G C -1.369 173.611 174.900 0.134 0.000 1.425 44 G CA -0.325 44.821 45.100 0.076 0.000 0.788 44 G HN 0.897 nan 8.290 nan 0.000 0.490 45 S N -0.524 115.262 115.700 0.142 0.000 2.532 45 S HA 0.497 4.971 4.470 0.007 0.000 0.299 45 S C -0.769 173.930 174.600 0.165 0.000 1.105 45 S CA -0.521 57.795 58.200 0.193 0.000 1.018 45 S CB 1.748 65.048 63.200 0.166 0.000 1.021 45 S HN 0.711 nan 8.310 nan 0.000 0.483 46 L N 4.723 126.060 121.223 0.191 0.000 2.433 46 L HA 0.364 4.709 4.340 0.007 0.000 0.275 46 L C 0.668 177.619 176.870 0.135 0.000 1.128 46 L CA 0.303 55.238 54.840 0.159 0.000 0.875 46 L CB -0.072 42.081 42.059 0.157 0.000 1.171 46 L HN 0.815 nan 8.230 nan 0.000 0.463 47 I N 1.092 121.740 120.570 0.129 0.000 4.035 47 I HA 0.404 4.578 4.170 0.007 0.000 0.321 47 I C 0.060 176.232 176.117 0.091 0.000 1.289 47 I CA -0.134 61.219 61.300 0.087 0.000 1.236 47 I CB 0.020 38.060 38.000 0.067 0.000 1.076 47 I HN 0.668 nan 8.210 nan 0.000 0.418 48 N N -0.120 118.662 118.700 0.136 0.000 3.179 48 N HA 0.100 4.844 4.740 0.007 0.000 0.250 48 N C 0.399 175.988 175.510 0.130 0.000 1.507 48 N CA -0.072 53.053 53.050 0.126 0.000 0.883 48 N CB 0.656 39.222 38.487 0.131 0.000 1.435 48 N HN -0.082 nan 8.380 nan 0.000 0.532 49 S N -1.322 114.438 115.700 0.099 0.000 2.469 49 S HA -0.156 4.319 4.470 0.007 0.000 0.238 49 S C 0.759 175.383 174.600 0.041 0.000 0.998 49 S CA 1.144 59.384 58.200 0.066 0.000 0.957 49 S CB -0.498 62.730 63.200 0.047 0.000 0.764 49 S HN 0.637 nan 8.310 nan 0.000 0.514 50 Q N -1.177 118.664 119.800 0.068 0.000 2.217 50 Q HA 0.294 4.638 4.340 0.007 0.000 0.217 50 Q C -1.146 174.687 176.000 -0.278 0.000 0.844 50 Q CA -0.166 55.575 55.803 -0.103 0.000 0.957 50 Q CB 0.600 29.271 28.738 -0.112 0.000 1.127 50 Q HN 0.640 nan 8.270 nan 0.000 0.503 51 W N -0.133 121.171 121.300 0.006 0.000 3.138 51 W HA 0.515 5.179 4.660 0.007 0.000 0.331 51 W C -1.044 175.484 176.519 0.016 0.000 1.166 51 W CA -0.633 56.713 57.345 0.002 0.000 1.212 51 W CB 1.395 30.845 29.460 -0.018 0.000 1.399 51 W HN -0.383 nan 8.180 nan 0.000 0.514 52 V N 3.093 123.176 119.914 0.282 0.000 2.555 52 V HA 0.547 4.671 4.120 0.007 0.000 0.302 52 V C -0.584 175.629 176.094 0.199 0.000 1.038 52 V CA -1.102 61.312 62.300 0.190 0.000 0.887 52 V CB 1.794 33.686 31.823 0.116 0.000 0.991 52 V HN 0.296 nan 8.190 nan 0.000 0.434 53 V N 3.646 123.650 119.914 0.149 0.000 2.427 53 V HA 0.670 4.794 4.120 0.007 0.000 0.286 53 V C 0.227 176.380 176.094 0.099 0.000 1.034 53 V CA 0.251 62.629 62.300 0.129 0.000 0.893 53 V CB 1.627 33.517 31.823 0.113 0.000 0.982 53 V HN 0.967 nan 8.190 nan 0.000 0.452 54 S N 2.951 118.699 115.700 0.079 0.000 2.851 54 S HA 0.872 5.346 4.470 0.007 0.000 0.313 54 S C -0.418 174.175 174.600 -0.012 0.000 1.163 54 S CA 0.017 58.233 58.200 0.026 0.000 0.850 54 S CB 1.739 64.939 63.200 -0.001 0.000 1.245 54 S HN 1.058 nan 8.310 nan 0.000 0.558 55 A N 0.687 123.451 122.820 -0.093 0.000 2.327 55 A HA 0.693 5.018 4.320 0.007 0.000 0.283 55 A C 1.221 178.673 177.584 -0.219 0.000 1.127 55 A CA 0.211 52.148 52.037 -0.168 0.000 0.810 55 A CB 0.184 18.992 19.000 -0.320 0.000 1.066 55 A HN 1.277 nan 8.150 nan 0.000 0.492 56 A N 1.311 123.951 122.820 -0.300 0.000 1.978 56 A HA -0.182 4.143 4.320 0.007 0.000 0.220 56 A C 1.760 179.139 177.584 -0.342 0.000 1.170 56 A CA 1.821 53.552 52.037 -0.509 0.000 0.636 56 A CB -1.003 17.173 19.000 -1.373 0.000 0.810 56 A HN 1.096 nan 8.150 nan 0.000 0.448 57 H N -2.186 116.786 119.070 -0.162 0.000 2.559 57 H HA -0.009 4.551 4.556 0.007 0.000 0.273 57 H C 1.316 176.727 175.328 0.138 0.000 1.000 57 H CA 1.187 57.303 56.048 0.115 0.000 1.195 57 H CB -0.596 29.305 29.762 0.232 0.000 1.368 57 H HN 0.412 nan 8.280 nan 0.000 0.592 58 c N 1.073 119.581 118.600 -0.153 0.000 2.626 58 c HA 0.051 4.625 4.570 0.007 0.000 0.266 58 c C 0.880 175.071 174.090 0.167 0.000 1.317 58 c CA -0.696 55.654 56.329 0.035 0.000 1.716 58 c CB -2.151 40.328 42.510 -0.052 0.000 1.819 58 c HN 0.583 nan 8.230 nan 0.000 0.578 59 Y N 4.216 124.537 120.300 0.035 0.000 2.811 59 Y HA 0.276 4.830 4.550 0.007 0.000 0.334 59 Y C 0.445 176.353 175.900 0.012 0.000 1.247 59 Y CA 0.466 58.589 58.100 0.038 0.000 1.526 59 Y CB 0.042 38.516 38.460 0.023 0.000 1.284 59 Y HN 0.508 nan 8.280 nan 0.000 0.586 60 K N 2.834 122.580 120.400 -1.089 0.000 2.607 60 K HA 0.585 4.910 4.320 0.007 0.000 0.287 60 K C -1.258 174.768 176.600 -0.957 0.000 0.996 60 K CA -0.649 54.925 56.287 -1.189 0.000 0.876 60 K CB 0.819 32.879 32.500 -0.735 0.000 1.496 60 K HN 0.609 nan 8.250 nan 0.000 0.415 61 S N -0.484 114.859 115.700 -0.596 0.000 2.632 61 S HA 0.545 5.019 4.470 0.007 0.000 0.267 61 S C 0.905 175.382 174.600 -0.204 0.000 1.276 61 S CA 0.180 58.233 58.200 -0.245 0.000 0.998 61 S CB 0.651 63.792 63.200 -0.099 0.000 0.953 61 S HN 1.690 nan 8.310 nan 0.000 0.547 62 G N 0.611 109.342 108.800 -0.115 0.000 2.272 62 G HA2 -0.199 3.765 3.960 0.007 0.000 0.280 62 G HA3 -0.199 3.765 3.960 0.007 0.000 0.280 62 G C -0.146 174.686 174.900 -0.114 0.000 1.067 62 G CA 0.079 45.114 45.100 -0.108 0.000 0.902 62 G HN 0.804 nan 8.290 nan 0.000 0.500 63 I N 0.047 120.575 120.570 -0.070 0.000 2.441 63 I HA 0.278 4.452 4.170 0.007 0.000 0.287 63 I C 0.693 176.784 176.117 -0.043 0.000 1.049 63 I CA -0.151 61.141 61.300 -0.014 0.000 1.381 63 I CB 1.486 39.517 38.000 0.053 0.000 1.409 63 I HN 0.296 nan 8.210 nan 0.000 0.523 64 Q N 5.640 125.397 119.800 -0.071 0.000 2.316 64 Q HA 0.442 4.786 4.340 0.007 0.000 0.264 64 Q C -1.490 174.433 176.000 -0.128 0.000 0.987 64 Q CA -0.708 55.033 55.803 -0.102 0.000 0.852 64 Q CB 2.164 30.812 28.738 -0.149 0.000 1.287 64 Q HN 0.488 nan 8.270 nan 0.000 0.448 65 V N 4.947 124.808 119.914 -0.088 0.000 2.432 65 V HA 0.390 4.515 4.120 0.007 0.000 0.275 65 V C -0.121 175.941 176.094 -0.054 0.000 1.043 65 V CA -0.300 61.955 62.300 -0.075 0.000 0.925 65 V CB 1.156 32.960 31.823 -0.031 0.000 0.985 65 V HN 0.715 nan 8.190 nan 0.000 0.466 66 R N 5.018 125.467 120.500 -0.086 0.000 2.288 66 R HA 0.632 4.976 4.340 0.007 0.000 0.326 66 R C -1.147 175.197 176.300 0.073 0.000 0.959 66 R CA -0.551 55.538 56.100 -0.018 0.000 0.834 66 R CB 1.273 31.421 30.300 -0.252 0.000 1.157 66 R HN 0.523 nan 8.270 nan 0.000 0.470 70 E N 0.584 120.891 120.200 0.179 0.000 2.331 70 E HA 0.355 4.709 4.350 0.007 0.000 0.272 70 E C 0.172 176.957 176.600 0.308 0.000 1.036 70 E CA -0.095 56.436 56.400 0.218 0.000 0.864 70 E CB 2.495 32.291 29.700 0.160 0.000 1.035 70 E HN 0.258 nan 8.360 nan 0.000 0.408 71 D N 1.285 121.833 120.400 0.248 0.000 3.137 71 D HA -0.068 4.577 4.640 0.007 0.000 0.236 71 D C -0.025 176.480 176.300 0.342 0.000 1.557 71 D CA -0.094 54.069 54.000 0.272 0.000 1.305 71 D CB 0.248 41.126 40.800 0.130 0.000 1.065 71 D HN 0.224 nan 8.370 nan 0.000 0.290 72 N N 1.141 119.955 118.700 0.189 0.000 2.405 72 N HA 0.063 4.808 4.740 0.007 0.000 0.260 72 N C 1.136 176.672 175.510 0.044 0.000 1.152 72 N CA -0.031 53.103 53.050 0.140 0.000 0.948 72 N CB 0.590 39.129 38.487 0.086 0.000 1.111 72 N HN 0.436 nan 8.380 nan 0.000 0.485 73 I N 0.222 120.739 120.570 -0.090 0.000 3.291 73 I HA 0.074 4.248 4.170 0.007 0.000 0.279 73 I C 0.498 176.535 176.117 -0.134 0.000 1.294 73 I CA 0.453 61.591 61.300 -0.270 0.000 1.428 73 I CB -0.074 37.514 38.000 -0.686 0.000 1.070 73 I HN 0.189 nan 8.210 nan 0.000 0.478 74 N N 0.800 119.468 118.700 -0.054 0.000 2.205 74 N HA 0.274 5.018 4.740 0.007 0.000 0.201 74 N C -0.464 175.055 175.510 0.014 0.000 1.128 74 N CA 0.262 53.301 53.050 -0.018 0.000 0.867 74 N CB 1.732 40.215 38.487 -0.006 0.000 0.996 74 N HN 0.163 nan 8.380 nan 0.000 0.503 75 V N 0.969 120.899 119.914 0.026 0.000 2.760 75 V HA 0.322 4.447 4.120 0.007 0.000 0.309 75 V C -0.069 176.053 176.094 0.047 0.000 1.077 75 V CA -0.905 61.417 62.300 0.036 0.000 0.910 75 V CB 2.728 34.571 31.823 0.032 0.000 1.008 75 V HN -0.295 nan 8.190 nan 0.000 0.424 76 V N 4.047 123.985 119.914 0.040 0.000 2.387 76 V HA 0.215 4.340 4.120 0.007 0.000 0.260 76 V C 0.960 177.057 176.094 0.006 0.000 1.054 76 V CA 0.234 62.547 62.300 0.021 0.000 0.967 76 V CB 0.495 32.316 31.823 -0.003 0.000 1.036 76 V HN 1.024 nan 8.190 nan 0.000 0.481 77 E N 3.397 123.602 120.200 0.009 0.000 2.460 77 E HA 0.271 4.625 4.350 0.007 0.000 0.200 77 E C 1.604 178.201 176.600 -0.005 0.000 1.011 77 E CA 0.614 57.020 56.400 0.010 0.000 0.912 77 E CB 0.748 30.465 29.700 0.028 0.000 0.953 77 E HN 1.006 nan 8.360 nan 0.000 0.494 78 G N 1.467 110.252 108.800 -0.025 0.000 2.192 78 G HA2 -0.162 3.802 3.960 0.007 0.000 0.193 78 G HA3 -0.162 3.802 3.960 0.007 0.000 0.193 78 G C 0.451 175.326 174.900 -0.040 0.000 0.999 78 G CA -0.171 44.906 45.100 -0.039 0.000 0.659 78 G HN 0.132 nan 8.290 nan 0.000 0.503 79 N N 0.562 119.245 118.700 -0.027 0.000 2.197 79 N HA 0.183 4.927 4.740 0.007 0.000 0.228 79 N C -0.003 175.495 175.510 -0.021 0.000 1.212 79 N CA 0.048 53.086 53.050 -0.019 0.000 0.883 79 N CB 0.864 39.353 38.487 0.004 0.000 1.107 79 N HN 0.519 nan 8.380 nan 0.000 0.519 80 E N 1.108 121.274 120.200 -0.056 0.000 2.383 80 E HA 0.171 4.525 4.350 0.007 0.000 0.264 80 E C -0.158 176.365 176.600 -0.128 0.000 1.050 80 E CA 0.370 56.735 56.400 -0.059 0.000 0.896 80 E CB 0.854 30.462 29.700 -0.154 0.000 0.982 80 E HN 0.057 nan 8.360 nan 0.000 0.424 81 Q N 1.822 121.620 119.800 -0.003 0.000 2.309 81 Q HA 0.354 4.699 4.340 0.007 0.000 0.270 81 Q C -1.219 174.936 176.000 0.258 0.000 1.023 81 Q CA -0.630 55.181 55.803 0.014 0.000 0.758 81 Q CB 1.189 29.946 28.738 0.030 0.000 1.247 81 Q HN 0.365 nan 8.270 nan 0.000 0.455 82 F N 3.590 123.522 119.950 -0.029 0.000 2.385 82 F HA 0.531 5.063 4.527 0.007 0.000 0.360 82 F C 0.040 175.817 175.800 -0.038 0.000 1.122 82 F CA -1.299 56.678 58.000 -0.038 0.000 1.090 82 F CB 0.471 39.447 39.000 -0.041 0.000 1.150 82 F HN 0.335 nan 8.300 nan 0.000 0.472 83 I N 1.941 122.591 120.570 0.132 0.000 2.499 83 I HA 0.270 4.445 4.170 0.007 0.000 0.288 83 I C -0.092 176.026 176.117 0.001 0.000 1.048 83 I CA -0.576 60.752 61.300 0.047 0.000 1.062 83 I CB 2.121 40.132 38.000 0.019 0.000 1.238 83 I HN 0.301 nan 8.210 nan 0.000 0.426 84 S N 3.606 119.299 115.700 -0.012 0.000 2.576 84 S HA 0.496 4.970 4.470 0.007 0.000 0.276 84 S C 0.353 174.922 174.600 -0.051 0.000 1.339 84 S CA -0.674 57.505 58.200 -0.033 0.000 1.039 84 S CB 1.211 64.393 63.200 -0.030 0.000 0.902 84 S HN 0.701 nan 8.310 nan 0.000 0.516 85 A N 1.780 124.569 122.820 -0.052 0.000 2.388 85 A HA 0.419 4.744 4.320 0.007 0.000 0.257 85 A C 1.210 178.754 177.584 -0.065 0.000 1.095 85 A CA -0.226 51.773 52.037 -0.064 0.000 0.791 85 A CB 0.141 19.121 19.000 -0.033 0.000 1.029 85 A HN 0.915 nan 8.150 nan 0.000 0.489 86 S N 0.959 116.598 115.700 -0.101 0.000 2.492 86 S HA 0.228 4.702 4.470 0.007 0.000 0.218 86 S C 0.446 175.011 174.600 -0.058 0.000 1.016 86 S CA 0.552 58.701 58.200 -0.085 0.000 0.916 86 S CB -0.064 63.066 63.200 -0.118 0.000 0.791 86 S HN 0.822 nan 8.310 nan 0.000 0.513 87 K N 0.253 120.615 120.400 -0.064 0.000 2.557 87 K HA 0.512 4.837 4.320 0.007 0.000 0.261 87 K C -1.869 174.765 176.600 0.057 0.000 0.932 87 K CA -0.341 55.949 56.287 0.005 0.000 0.829 87 K CB 1.890 34.395 32.500 0.008 0.000 1.358 87 K HN 0.071 nan 8.250 nan 0.000 0.430 88 S N 3.021 118.797 115.700 0.126 0.000 2.503 88 S HA 0.612 5.086 4.470 0.007 0.000 0.301 88 S C -0.752 173.957 174.600 0.181 0.000 1.087 88 S CA -0.714 57.598 58.200 0.186 0.000 1.042 88 S CB 0.815 64.173 63.200 0.265 0.000 1.043 88 S HN 0.463 nan 8.310 nan 0.000 0.489 89 I N 2.748 123.447 120.570 0.216 0.000 2.493 89 I HA 0.289 4.463 4.170 0.007 0.000 0.279 89 I C -0.559 175.704 176.117 0.244 0.000 1.045 89 I CA -0.747 60.680 61.300 0.211 0.000 1.106 89 I CB 1.423 39.562 38.000 0.233 0.000 1.216 89 I HN 0.246 nan 8.210 nan 0.000 0.459 90 V N 4.805 124.797 119.914 0.129 0.000 2.811 90 V HA 0.021 4.145 4.120 0.007 0.000 0.302 90 V C 0.851 177.026 176.094 0.135 0.000 1.063 90 V CA -0.218 62.133 62.300 0.084 0.000 1.088 90 V CB 0.704 32.503 31.823 -0.040 0.000 0.982 90 V HN 0.615 nan 8.190 nan 0.000 0.485 91 H N 7.419 126.450 119.070 -0.066 0.000 3.001 91 H HA 0.027 4.588 4.556 0.008 0.000 0.334 91 H C -1.368 173.875 175.328 -0.142 0.000 1.034 91 H CA -0.981 54.858 56.048 -0.348 0.000 1.420 91 H CB 1.598 31.005 29.762 -0.592 0.000 1.405 91 H HN 0.427 nan 8.280 nan 0.000 0.593 92 P HA -0.104 nan 4.420 nan 0.000 0.218 92 P C 0.640 177.911 177.300 -0.048 0.000 1.148 92 P CA 1.040 64.025 63.100 -0.193 0.000 0.822 92 P CB 0.390 31.942 31.700 -0.248 0.000 0.784 93 S N -2.061 113.676 115.700 0.060 0.000 2.568 93 S HA 0.081 4.556 4.470 0.007 0.000 0.232 93 S C 0.283 174.980 174.600 0.161 0.000 0.975 93 S CA -0.635 57.642 58.200 0.129 0.000 0.949 93 S CB -0.851 62.438 63.200 0.148 0.000 0.829 93 S HN 0.101 nan 8.310 nan 0.000 0.479 94 Y N 4.063 124.404 120.300 0.068 0.000 2.810 94 Y HA 0.144 4.698 4.550 0.007 0.000 0.332 94 Y C 0.116 176.004 175.900 -0.019 0.000 1.243 94 Y CA -0.270 57.838 58.100 0.013 0.000 1.537 94 Y CB 0.158 38.630 38.460 0.020 0.000 1.265 94 Y HN 0.079 nan 8.280 nan 0.000 0.572 95 N N 3.745 122.046 118.700 -0.665 0.000 2.524 95 N HA 0.081 4.825 4.740 0.007 0.000 0.261 95 N C 0.080 174.995 175.510 -0.992 0.000 0.998 95 N CA 0.194 52.847 53.050 -0.662 0.000 0.915 95 N CB 1.151 39.434 38.487 -0.341 0.000 1.187 95 N HN 0.716 nan 8.380 nan 0.000 0.507 96 S N 1.571 116.662 115.700 -1.016 0.000 2.515 96 S HA -0.064 4.411 4.470 0.007 0.000 0.231 96 S C 1.513 175.632 174.600 -0.801 0.000 0.987 96 S CA 1.114 58.827 58.200 -0.812 0.000 0.936 96 S CB -0.168 62.816 63.200 -0.360 0.000 0.766 96 S HN 0.599 nan 8.310 nan 0.000 0.528 97 E N 1.701 121.524 120.200 -0.628 0.000 2.170 97 E HA -0.002 4.353 4.350 0.007 0.000 0.191 97 E C 1.972 178.196 176.600 -0.627 0.000 0.981 97 E CA 1.320 57.404 56.400 -0.527 0.000 0.830 97 E CB -1.135 28.369 29.700 -0.327 0.000 0.775 97 E HN 0.894 nan 8.360 nan 0.000 0.470 98 T N -5.650 108.530 114.554 -0.624 0.000 3.004 98 T HA 0.181 4.535 4.350 0.007 0.000 0.266 98 T C 0.796 175.226 174.700 -0.450 0.000 0.986 98 T CA 0.538 62.344 62.100 -0.490 0.000 0.902 98 T CB -0.344 68.364 68.868 -0.267 0.000 1.118 98 T HN 0.581 nan 8.240 nan 0.000 0.522 99 Y N 0.301 120.437 120.300 -0.274 0.000 4.729 99 Y HA -0.213 4.342 4.550 0.008 0.000 0.239 99 Y C 0.542 176.492 175.900 0.084 0.000 1.043 99 Y CA 0.093 58.148 58.100 -0.076 0.000 2.045 99 Y CB -2.430 35.871 38.460 -0.264 0.000 1.599 99 Y HN 0.345 nan 8.280 nan 0.000 0.655 100 N N 2.599 121.348 118.700 0.081 0.000 2.483 100 N HA 0.098 4.842 4.740 0.007 0.000 0.264 100 N C 0.118 175.715 175.510 0.145 0.000 1.197 100 N CA 0.906 54.020 53.050 0.107 0.000 0.927 100 N CB 0.125 38.627 38.487 0.025 0.000 1.065 100 N HN 0.295 nan 8.380 nan 0.000 0.461 101 N N 1.205 119.985 118.700 0.132 0.000 2.780 101 N HA -0.217 4.527 4.740 0.007 0.000 0.247 101 N C -1.264 174.237 175.510 -0.015 0.000 1.076 101 N CA 0.379 53.386 53.050 -0.072 0.000 0.688 101 N CB -1.120 37.263 38.487 -0.172 0.000 0.957 101 N HN 0.645 nan 8.380 nan 0.000 0.551 102 D N 1.327 121.779 120.400 0.087 0.000 2.608 102 D HA 0.410 5.054 4.640 0.007 0.000 0.224 102 D C 0.040 176.267 176.300 -0.121 0.000 1.123 102 D CA 0.110 54.161 54.000 0.084 0.000 1.030 102 D CB -0.230 40.754 40.800 0.307 0.000 1.093 102 D HN 0.515 nan 8.370 nan 0.000 0.497 103 I N 1.608 122.031 120.570 -0.245 0.000 2.752 103 I HA 0.422 4.597 4.170 0.007 0.000 0.295 103 I C -1.812 174.281 176.117 -0.040 0.000 1.219 103 I CA -0.861 60.333 61.300 -0.177 0.000 1.030 103 I CB 1.819 39.619 38.000 -0.333 0.000 1.259 103 I HN 0.097 nan 8.210 nan 0.000 0.423 104 M N 7.545 127.197 119.600 0.087 0.000 2.470 104 M HA 0.530 5.014 4.480 0.007 0.000 0.285 104 M C -2.278 174.163 176.300 0.235 0.000 1.213 104 M CA -0.639 54.774 55.300 0.188 0.000 0.901 104 M CB 2.310 34.966 32.600 0.092 0.000 1.718 104 M HN 0.522 nan 8.290 nan 0.000 0.469 105 L N 4.706 126.098 121.223 0.281 0.000 2.317 105 L HA 0.637 4.982 4.340 0.007 0.000 0.281 105 L C -1.090 175.986 176.870 0.343 0.000 1.024 105 L CA -0.689 54.318 54.840 0.279 0.000 0.810 105 L CB 1.999 44.138 42.059 0.134 0.000 1.240 105 L HN 0.658 nan 8.230 nan 0.000 0.427 106 I N 2.957 123.731 120.570 0.339 0.000 2.436 106 I HA 0.333 4.507 4.170 0.007 0.000 0.289 106 I C -0.314 175.793 176.117 -0.016 0.000 1.010 106 I CA -0.594 60.809 61.300 0.171 0.000 1.098 106 I CB 2.017 40.074 38.000 0.095 0.000 1.266 106 I HN 0.490 nan 8.210 nan 0.000 0.434 107 K N 6.671 126.843 120.400 -0.380 0.000 2.172 107 K HA 0.566 4.890 4.320 0.007 0.000 0.276 107 K C -0.960 175.343 176.600 -0.495 0.000 1.013 107 K CA -0.547 55.148 56.287 -0.986 0.000 0.913 107 K CB 0.974 32.740 32.500 -1.224 0.000 1.055 107 K HN 0.545 nan 8.250 nan 0.000 0.461 108 L N 4.914 125.865 121.223 -0.454 0.000 2.349 108 L HA 0.175 4.519 4.340 0.007 0.000 0.275 108 L C 1.482 178.222 176.870 -0.216 0.000 1.115 108 L CA -0.271 54.425 54.840 -0.240 0.000 0.820 108 L CB 1.054 43.017 42.059 -0.159 0.000 1.135 108 L HN 0.776 nan 8.230 nan 0.000 0.445 109 K N 1.131 121.447 120.400 -0.140 0.000 2.113 109 K HA -0.139 4.185 4.320 0.007 0.000 0.208 109 K C 0.549 177.096 176.600 -0.089 0.000 1.047 109 K CA 1.435 57.659 56.287 -0.105 0.000 0.928 109 K CB 0.153 32.613 32.500 -0.066 0.000 0.716 109 K HN 0.788 nan 8.250 nan 0.000 0.446 110 S N -1.350 114.304 115.700 -0.077 0.000 2.570 110 S HA 0.665 5.139 4.470 0.007 0.000 0.286 110 S C -0.745 173.820 174.600 -0.058 0.000 1.099 110 S CA -1.097 57.069 58.200 -0.057 0.000 0.913 110 S CB 2.111 65.291 63.200 -0.034 0.000 1.085 110 S HN 0.167 nan 8.310 nan 0.000 0.480 111 A N 1.537 124.331 122.820 -0.044 0.000 2.425 111 A HA 0.695 5.019 4.320 0.007 0.000 0.249 111 A C 0.795 178.370 177.584 -0.015 0.000 1.084 111 A CA -0.143 51.874 52.037 -0.033 0.000 0.781 111 A CB -0.518 18.473 19.000 -0.015 0.000 1.019 111 A HN 1.682 nan 8.150 nan 0.000 0.490 112 A N 2.160 124.978 122.820 -0.004 0.000 2.483 112 A HA 0.439 4.763 4.320 0.007 0.000 0.238 112 A C 0.814 178.407 177.584 0.015 0.000 1.070 112 A CA 0.311 52.355 52.037 0.012 0.000 0.770 112 A CB -0.010 19.007 19.000 0.028 0.000 1.008 112 A HN 1.074 nan 8.150 nan 0.000 0.497 113 S N 1.531 117.239 115.700 0.013 0.000 2.416 113 S HA 0.435 4.910 4.470 0.007 0.000 0.287 113 S C -0.051 174.561 174.600 0.019 0.000 1.139 113 S CA -0.431 57.776 58.200 0.012 0.000 1.058 113 S CB -0.769 62.433 63.200 0.003 0.000 0.967 113 S HN 0.468 nan 8.310 nan 0.000 0.495 114 L N 5.525 126.763 121.223 0.024 0.000 2.371 114 L HA 0.510 4.855 4.340 0.007 0.000 0.272 114 L C 0.353 177.238 176.870 0.025 0.000 1.124 114 L CA -0.555 54.304 54.840 0.031 0.000 0.816 114 L CB 0.477 42.558 42.059 0.037 0.000 1.129 114 L HN 0.757 nan 8.230 nan 0.000 0.448 115 N N -1.295 117.422 118.700 0.028 0.000 3.449 115 N HA 0.141 4.885 4.740 0.007 0.000 0.312 115 N C 0.246 175.773 175.510 0.027 0.000 1.582 115 N CA -0.250 52.814 53.050 0.023 0.000 0.850 115 N CB 0.391 38.888 38.487 0.016 0.000 1.822 115 N HN 0.328 nan 8.380 nan 0.000 0.577 116 S N -0.768 114.945 115.700 0.022 0.000 2.419 116 S HA -0.091 4.383 4.470 0.007 0.000 0.233 116 S C 1.190 175.805 174.600 0.025 0.000 1.016 116 S CA 0.772 58.987 58.200 0.024 0.000 0.974 116 S CB -0.433 62.778 63.200 0.019 0.000 0.786 116 S HN 0.569 nan 8.310 nan 0.000 0.492 117 R N 0.129 120.642 120.500 0.022 0.000 2.312 117 R HA 0.345 4.689 4.340 0.007 0.000 0.205 117 R C -0.719 175.598 176.300 0.028 0.000 0.904 117 R CA 0.120 56.232 56.100 0.020 0.000 1.052 117 R CB 0.651 30.962 30.300 0.018 0.000 1.014 117 R HN 0.258 nan 8.270 nan 0.000 0.503 118 V N 1.152 121.089 119.914 0.037 0.000 2.398 118 V HA 0.623 4.747 4.120 0.007 0.000 0.282 118 V C -0.765 175.368 176.094 0.064 0.000 1.014 118 V CA -0.770 61.560 62.300 0.051 0.000 0.838 118 V CB 1.361 33.212 31.823 0.047 0.000 1.018 118 V HN 0.178 nan 8.190 nan 0.000 0.432 119 A N 3.385 126.259 122.820 0.091 0.000 2.572 119 A HA 0.923 5.247 4.320 0.007 0.000 0.295 119 A C -0.127 177.549 177.584 0.154 0.000 1.072 119 A CA -0.331 51.770 52.037 0.107 0.000 0.691 119 A CB 2.057 21.119 19.000 0.104 0.000 1.291 119 A HN 0.952 nan 8.150 nan 0.000 0.404 120 S N 0.426 116.199 115.700 0.120 0.000 2.652 120 S HA 0.706 5.181 4.470 0.007 0.000 0.270 120 S C -0.210 174.437 174.600 0.079 0.000 1.243 120 S CA -0.328 57.941 58.200 0.115 0.000 0.999 120 S CB 1.016 64.265 63.200 0.080 0.000 0.973 120 S HN 1.322 nan 8.310 nan 0.000 0.544 121 I N 1.380 121.952 120.570 0.002 0.000 2.441 121 I HA 0.487 4.661 4.170 0.007 0.000 0.295 121 I C 0.210 176.265 176.117 -0.103 0.000 0.994 121 I CA -0.214 60.985 61.300 -0.168 0.000 1.144 121 I CB 1.908 39.568 38.000 -0.566 0.000 1.314 121 I HN 0.857 nan 8.210 nan 0.000 0.445 122 S N 6.611 122.253 115.700 -0.097 0.000 2.562 122 S HA 0.390 4.864 4.470 0.007 0.000 0.281 122 S C -0.088 174.478 174.600 -0.056 0.000 1.333 122 S CA -0.459 57.707 58.200 -0.057 0.000 1.052 122 S CB 0.046 63.218 63.200 -0.047 0.000 0.884 122 S HN 0.530 nan 8.310 nan 0.000 0.506 123 L N 6.360 127.566 121.223 -0.029 0.000 2.417 123 L HA 0.404 4.748 4.340 0.007 0.000 0.268 123 L C -1.648 175.214 176.870 -0.012 0.000 1.158 123 L CA -1.880 52.953 54.840 -0.011 0.000 0.819 123 L CB 0.416 42.477 42.059 0.003 0.000 1.112 123 L HN 0.564 nan 8.230 nan 0.000 0.458 124 P HA 0.207 nan 4.420 nan 0.000 0.276 124 P C -0.768 176.528 177.300 -0.006 0.000 1.252 124 P CA -0.355 62.737 63.100 -0.012 0.000 0.802 124 P CB 1.170 32.862 31.700 -0.013 0.000 1.035 128 c N 2.412 120.977 118.600 -0.058 0.000 2.605 128 c HA 0.820 5.394 4.570 0.007 0.000 0.404 128 c C 1.484 175.505 174.090 -0.115 0.000 1.284 128 c CA 0.196 56.470 56.329 -0.091 0.000 2.199 128 c CB -0.184 42.275 42.510 -0.085 0.000 2.647 128 c HN 1.118 nan 8.230 nan 0.000 0.604 129 A N 3.095 125.809 122.820 -0.177 0.000 2.371 129 A HA 0.560 4.884 4.320 0.007 0.000 0.257 129 A C 0.585 178.062 177.584 -0.177 0.000 1.089 129 A CA -0.096 51.831 52.037 -0.184 0.000 0.794 129 A CB 0.231 19.084 19.000 -0.246 0.000 1.029 129 A HN 1.091 nan 8.150 nan 0.000 0.488 133 G N 0.629 109.401 108.800 -0.046 0.000 2.217 133 G HA2 -0.098 3.866 3.960 0.007 0.000 0.246 133 G HA3 -0.098 3.866 3.960 0.007 0.000 0.246 133 G C 0.516 175.390 174.900 -0.044 0.000 0.990 133 G CA 0.621 45.697 45.100 -0.042 0.000 0.627 133 G HN 1.730 nan 8.290 nan 0.000 0.522 134 T N 3.180 117.701 114.554 -0.056 0.000 2.902 134 T HA 0.417 4.772 4.350 0.007 0.000 0.301 134 T C 0.422 175.095 174.700 -0.044 0.000 1.012 134 T CA 0.182 62.250 62.100 -0.053 0.000 1.151 134 T CB 1.153 69.975 68.868 -0.076 0.000 0.946 134 T HN 0.299 nan 8.240 nan 0.000 0.542 135 Q N 1.490 121.275 119.800 -0.025 0.000 2.293 135 Q HA 0.398 4.742 4.340 0.007 0.000 0.251 135 Q C -0.396 175.600 176.000 -0.007 0.000 0.930 135 Q CA -0.145 55.652 55.803 -0.009 0.000 0.893 135 Q CB 1.141 29.888 28.738 0.014 0.000 1.215 135 Q HN 0.731 nan 8.270 nan 0.000 0.425 136 c N 1.581 120.181 118.600 0.000 0.000 2.994 136 c HA 0.625 5.199 4.570 0.007 0.000 0.304 136 c C -0.591 173.513 174.090 0.023 0.000 1.273 136 c CA -0.894 55.435 56.329 -0.000 0.000 1.537 136 c CB 1.494 43.991 42.510 -0.023 0.000 2.001 136 c HN 0.774 nan 8.230 nan 0.000 0.471 137 L N 2.494 123.735 121.223 0.030 0.000 2.305 137 L HA 0.734 5.078 4.340 0.007 0.000 0.284 137 L C -0.828 176.051 176.870 0.015 0.000 1.013 137 L CA -0.007 54.859 54.840 0.044 0.000 0.819 137 L CB 0.422 42.529 42.059 0.080 0.000 1.227 137 L HN 0.588 nan 8.230 nan 0.000 0.417 138 I N 4.193 124.751 120.570 -0.019 0.000 2.441 138 I HA 0.646 4.820 4.170 0.007 0.000 0.295 138 I C -0.268 175.806 176.117 -0.072 0.000 0.994 138 I CA -0.381 60.894 61.300 -0.041 0.000 1.144 138 I CB 1.922 39.888 38.000 -0.057 0.000 1.314 138 I HN 0.727 nan 8.210 nan 0.000 0.445 139 S N 3.136 118.790 115.700 -0.076 0.000 2.618 139 S HA 1.012 5.486 4.470 0.007 0.000 0.277 139 S C -0.491 174.001 174.600 -0.180 0.000 1.138 139 S CA -0.754 57.335 58.200 -0.184 0.000 0.844 139 S CB 2.505 65.547 63.200 -0.262 0.000 1.127 139 S HN 1.156 nan 8.310 nan 0.000 0.474 140 G N -0.461 108.143 108.800 -0.327 0.000 2.321 140 G HA2 0.370 4.334 3.960 0.007 0.000 0.298 140 G HA3 0.370 4.334 3.960 0.007 0.000 0.298 140 G C -1.527 173.177 174.900 -0.327 0.000 1.385 140 G CA -0.831 44.109 45.100 -0.266 0.000 0.856 140 G HN 0.652 nan 8.290 nan 0.000 0.584 141 W N 1.259 122.518 121.300 -0.068 0.000 3.015 141 W HA 0.414 5.079 4.660 0.009 0.000 0.429 141 W C 1.048 177.590 176.519 0.038 0.000 0.976 141 W CA -0.201 57.059 57.345 -0.140 0.000 2.086 141 W CB 0.882 30.068 29.460 -0.456 0.000 1.125 141 W HN 0.822 nan 8.180 nan 0.000 0.721 142 G N 1.225 110.197 108.800 0.287 0.000 2.653 142 G HA2 -0.084 3.881 3.960 0.007 0.000 0.265 142 G HA3 -0.084 3.881 3.960 0.007 0.000 0.265 142 G C 0.138 175.138 174.900 0.167 0.000 1.237 142 G CA -0.396 44.912 45.100 0.347 0.000 0.946 142 G HN -0.042 nan 8.290 nan 0.000 0.522 143 N N -0.669 118.007 118.700 -0.040 0.000 2.293 143 N HA -0.045 4.699 4.740 0.007 0.000 0.253 143 N C 1.522 176.917 175.510 -0.191 0.000 1.248 143 N CA 0.845 53.616 53.050 -0.465 0.000 0.845 143 N CB 0.879 39.128 38.487 -0.396 0.000 1.073 143 N HN 0.503 nan 8.380 nan 0.000 0.464 144 T N -0.686 113.753 114.554 -0.191 0.000 3.069 144 T HA 0.225 4.580 4.350 0.007 0.000 0.252 144 T C 0.244 174.896 174.700 -0.079 0.000 1.053 144 T CA -0.010 62.032 62.100 -0.095 0.000 0.964 144 T CB 0.237 69.065 68.868 -0.066 0.000 1.005 144 T HN 0.170 nan 8.240 nan 0.000 0.532 145 K N 1.961 122.300 120.400 -0.102 0.000 2.164 145 K HA 0.478 4.802 4.320 0.007 0.000 0.258 145 K C 1.018 177.589 176.600 -0.048 0.000 0.951 145 K CA -0.276 55.970 56.287 -0.068 0.000 0.844 145 K CB 1.888 34.344 32.500 -0.074 0.000 1.099 145 K HN 0.236 nan 8.250 nan 0.000 0.435 146 S N -0.366 115.319 115.700 -0.026 0.000 2.458 146 S HA 0.023 4.498 4.470 0.007 0.000 0.223 146 S C 0.428 175.024 174.600 -0.007 0.000 1.019 146 S CA -0.088 58.106 58.200 -0.010 0.000 0.937 146 S CB 0.154 63.353 63.200 -0.002 0.000 0.788 146 S HN 0.393 nan 8.310 nan 0.000 0.511 147 S N 1.342 117.035 115.700 -0.011 0.000 2.640 147 S HA 0.756 5.230 4.470 0.007 0.000 0.320 147 S C 0.322 174.914 174.600 -0.013 0.000 1.097 147 S CA -0.406 57.790 58.200 -0.006 0.000 1.092 147 S CB 0.928 64.126 63.200 -0.003 0.000 0.988 147 S HN 1.086 nan 8.310 nan 0.000 0.470 148 G N 2.297 111.091 108.800 -0.009 0.000 2.627 148 G HA2 -0.018 3.947 3.960 0.007 0.000 0.214 148 G HA3 -0.018 3.947 3.960 0.007 0.000 0.214 148 G C -0.756 174.121 174.900 -0.039 0.000 1.331 148 G CA -0.687 44.406 45.100 -0.012 0.000 0.891 148 G HN 0.841 nan 8.290 nan 0.000 0.539 149 T N 0.073 114.600 114.554 -0.044 0.000 2.881 149 T HA 0.727 5.082 4.350 0.007 0.000 0.290 149 T C -0.556 174.075 174.700 -0.116 0.000 1.000 149 T CA 0.370 62.409 62.100 -0.102 0.000 0.978 149 T CB 1.663 70.537 68.868 0.011 0.000 0.997 149 T HN 1.540 nan 8.240 nan 0.000 0.443 150 S N 2.382 117.920 115.700 -0.270 0.000 2.626 150 S HA 0.560 5.034 4.470 0.007 0.000 0.275 150 S C -2.018 172.407 174.600 -0.291 0.000 1.175 150 S CA -0.605 57.495 58.200 -0.166 0.000 0.982 150 S CB 0.518 63.671 63.200 -0.079 0.000 1.093 150 S HN 0.584 nan 8.310 nan 0.000 0.472 151 Y N 4.682 125.010 120.300 0.047 0.000 2.328 151 Y HA 0.535 5.090 4.550 0.008 0.000 0.337 151 Y C -1.766 174.169 175.900 0.059 0.000 0.966 151 Y CA -1.455 56.681 58.100 0.061 0.000 1.136 151 Y CB 1.587 40.090 38.460 0.071 0.000 1.170 151 Y HN 0.499 nan 8.280 nan 0.000 0.470 152 P HA 0.238 nan 4.420 nan 0.000 0.282 152 P C -0.562 176.861 177.300 0.206 0.000 1.259 152 P CA -0.377 62.814 63.100 0.152 0.000 0.826 152 P CB 1.994 33.753 31.700 0.098 0.000 1.064 153 D N -0.564 119.936 120.400 0.167 0.000 2.338 153 D HA 0.044 4.688 4.640 0.007 0.000 0.208 153 D C 0.815 177.288 176.300 0.287 0.000 0.997 153 D CA 0.688 54.785 54.000 0.162 0.000 0.880 153 D CB 0.439 41.292 40.800 0.088 0.000 0.980 153 D HN 0.259 nan 8.370 nan 0.000 0.509 154 V N -0.407 119.657 119.914 0.250 0.000 2.966 154 V HA 0.442 4.566 4.120 0.007 0.000 0.317 154 V C 0.053 176.169 176.094 0.036 0.000 1.070 154 V CA -1.237 61.207 62.300 0.241 0.000 1.008 154 V CB 1.820 33.703 31.823 0.100 0.000 1.070 154 V HN -0.148 nan 8.190 nan 0.000 0.457 155 L N 3.100 124.192 121.223 -0.219 0.000 2.416 155 L HA 0.425 4.770 4.340 0.007 0.000 0.272 155 L C 0.198 176.784 176.870 -0.472 0.000 1.161 155 L CA 0.587 54.944 54.840 -0.805 0.000 0.845 155 L CB 0.031 41.579 42.059 -0.851 0.000 1.119 155 L HN 0.745 nan 8.230 nan 0.000 0.464 156 K N 3.916 124.026 120.400 -0.485 0.000 2.156 156 K HA 0.535 4.859 4.320 0.007 0.000 0.250 156 K C -1.096 175.241 176.600 -0.439 0.000 0.955 156 K CA -0.431 55.634 56.287 -0.370 0.000 0.855 156 K CB 1.706 34.060 32.500 -0.244 0.000 1.101 156 K HN 0.600 nan 8.250 nan 0.000 0.434 157 c N 1.661 119.901 118.600 -0.600 0.000 2.707 157 c HA 0.680 5.254 4.570 0.007 0.000 0.313 157 c C -1.071 172.652 174.090 -0.613 0.000 1.209 157 c CA -0.808 55.110 56.329 -0.686 0.000 1.635 157 c CB 1.380 43.290 42.510 -0.999 0.000 2.206 157 c HN 0.747 nan 8.230 nan 0.000 0.485 158 L N 3.123 124.201 121.223 -0.242 0.000 2.505 158 L HA 0.535 4.879 4.340 0.007 0.000 0.266 158 L C -1.159 175.785 176.870 0.123 0.000 0.954 158 L CA -0.212 54.638 54.840 0.016 0.000 0.852 158 L CB 1.270 43.353 42.059 0.040 0.000 1.282 158 L HN 0.488 nan 8.230 nan 0.000 0.403 159 K N 4.197 124.740 120.400 0.238 0.000 2.258 159 K HA 0.828 5.152 4.320 0.007 0.000 0.284 159 K C -0.743 176.003 176.600 0.243 0.000 1.051 159 K CA -0.236 56.170 56.287 0.198 0.000 0.923 159 K CB 1.587 34.204 32.500 0.195 0.000 1.046 159 K HN 0.732 nan 8.250 nan 0.000 0.474 160 A N 4.883 127.783 122.820 0.133 0.000 2.488 160 A HA 0.591 4.915 4.320 0.007 0.000 0.298 160 A C -2.738 174.798 177.584 -0.081 0.000 1.044 160 A CA -1.452 50.603 52.037 0.029 0.000 0.693 160 A CB 1.824 20.840 19.000 0.028 0.000 1.272 160 A HN 0.382 nan 8.150 nan 0.000 0.402 161 P HA 0.470 nan 4.420 nan 0.000 0.284 161 P C -0.474 176.770 177.300 -0.093 0.000 1.258 161 P CA -0.317 62.706 63.100 -0.127 0.000 0.824 161 P CB 0.855 32.466 31.700 -0.149 0.000 1.038 162 I N 2.160 122.709 120.570 -0.036 0.000 2.618 162 I HA 0.037 4.211 4.170 0.007 0.000 0.284 162 I C 0.880 177.001 176.117 0.006 0.000 1.146 162 I CA 0.043 61.358 61.300 0.025 0.000 1.425 162 I CB -0.090 37.868 38.000 -0.069 0.000 1.383 162 I HN 0.120 nan 8.210 nan 0.000 0.562 163 L N 5.500 126.758 121.223 0.058 0.000 2.360 163 L HA 0.319 4.663 4.340 0.007 0.000 0.271 163 L C 0.666 177.561 176.870 0.042 0.000 1.057 163 L CA -0.675 54.181 54.840 0.028 0.000 0.803 163 L CB 1.423 43.501 42.059 0.032 0.000 1.207 163 L HN 0.693 nan 8.230 nan 0.000 0.445 164 S N -0.532 115.181 115.700 0.022 0.000 2.563 164 S HA -0.037 4.438 4.470 0.007 0.000 0.284 164 S C 0.549 175.176 174.600 0.046 0.000 1.331 164 S CA -0.626 57.589 58.200 0.024 0.000 1.047 164 S CB 0.653 63.861 63.200 0.014 0.000 0.859 164 S HN 0.587 nan 8.310 nan 0.000 0.514 165 D N 2.084 122.512 120.400 0.046 0.000 2.144 165 D HA -0.128 4.516 4.640 0.007 0.000 0.199 165 D C 2.311 178.646 176.300 0.058 0.000 0.984 165 D CA 1.843 55.882 54.000 0.064 0.000 0.834 165 D CB -0.702 40.131 40.800 0.056 0.000 0.955 165 D HN 0.786 nan 8.370 nan 0.000 0.465 166 S N 0.655 116.380 115.700 0.041 0.000 2.382 166 S HA -0.186 4.289 4.470 0.007 0.000 0.228 166 S C 2.121 176.743 174.600 0.036 0.000 1.027 166 S CA 1.756 59.977 58.200 0.036 0.000 0.991 166 S CB -0.451 62.764 63.200 0.025 0.000 0.823 166 S HN 0.286 nan 8.310 nan 0.000 0.469 167 S N 0.567 116.287 115.700 0.032 0.000 2.387 167 S HA -0.113 4.362 4.470 0.007 0.000 0.226 167 S C 2.150 176.771 174.600 0.035 0.000 1.026 167 S CA 0.799 59.014 58.200 0.024 0.000 0.972 167 S CB -1.242 61.968 63.200 0.017 0.000 0.814 167 S HN 0.703 nan 8.310 nan 0.000 0.477 168 c N 2.180 120.819 118.600 0.065 0.000 2.413 168 c HA 0.012 4.587 4.570 0.007 0.000 0.277 168 c C 2.778 176.951 174.090 0.139 0.000 1.228 168 c CA 1.377 57.771 56.329 0.109 0.000 1.731 168 c CB -1.247 41.333 42.510 0.116 0.000 2.042 168 c HN 0.645 nan 8.230 nan 0.000 0.468 169 K N 0.311 120.779 120.400 0.113 0.000 2.211 169 K HA -0.057 4.267 4.320 0.007 0.000 0.203 169 K C 2.209 178.867 176.600 0.097 0.000 1.050 169 K CA 1.433 57.795 56.287 0.124 0.000 0.945 169 K CB -0.236 32.322 32.500 0.097 0.000 0.732 169 K HN 0.466 nan 8.250 nan 0.000 0.451 170 S N 0.934 116.667 115.700 0.054 0.000 2.414 170 S HA -0.042 4.432 4.470 0.007 0.000 0.227 170 S C 2.058 176.645 174.600 -0.021 0.000 1.022 170 S CA 0.887 59.100 58.200 0.021 0.000 0.958 170 S CB 0.016 63.221 63.200 0.009 0.000 0.797 170 S HN 0.389 nan 8.310 nan 0.000 0.493 171 A N 0.349 123.130 122.820 -0.065 0.000 1.933 171 A HA -0.019 4.305 4.320 0.007 0.000 0.218 171 A C 0.468 177.823 177.584 -0.382 0.000 1.175 171 A CA 1.143 53.022 52.037 -0.263 0.000 0.628 171 A CB -0.373 18.411 19.000 -0.359 0.000 0.814 171 A HN 0.551 nan 8.150 nan 0.000 0.444 172 Y N -0.122 120.212 120.300 0.057 0.000 2.562 172 Y HA 0.312 4.867 4.550 0.008 0.000 0.363 172 Y C -2.616 173.352 175.900 0.113 0.000 0.991 172 Y CA -3.258 54.911 58.100 0.115 0.000 1.121 172 Y CB 0.401 38.969 38.460 0.180 0.000 1.159 172 Y HN 0.141 nan 8.280 nan 0.000 0.651 173 P HA 0.115 nan 4.420 nan 0.000 0.268 173 P C 1.110 178.490 177.300 0.133 0.000 1.204 173 P CA 1.268 64.444 63.100 0.127 0.000 0.768 173 P CB 1.248 32.994 31.700 0.076 0.000 0.842 174 G N 2.871 111.738 108.800 0.111 0.000 2.205 174 G HA2 -0.303 3.661 3.960 0.007 0.000 0.261 174 G HA3 -0.303 3.661 3.960 0.007 0.000 0.261 174 G C 0.673 175.632 174.900 0.099 0.000 0.980 174 G CA 0.194 45.346 45.100 0.087 0.000 0.632 174 G HN 0.592 nan 8.290 nan 0.000 0.533 175 Q N -0.599 119.300 119.800 0.164 0.000 2.189 175 Q HA 0.362 4.707 4.340 0.007 0.000 0.223 175 Q C 0.304 176.467 176.000 0.272 0.000 0.828 175 Q CA -0.192 55.715 55.803 0.175 0.000 0.967 175 Q CB 1.169 30.033 28.738 0.210 0.000 1.139 175 Q HN 0.492 nan 8.270 nan 0.000 0.497 176 I N 2.495 123.213 120.570 0.247 0.000 2.336 176 I HA 0.198 4.373 4.170 0.007 0.000 0.292 176 I C 0.792 177.005 176.117 0.160 0.000 0.991 176 I CA -0.055 61.382 61.300 0.228 0.000 1.227 176 I CB 1.095 39.205 38.000 0.182 0.000 1.366 176 I HN 0.008 nan 8.210 nan 0.000 0.466 177 T N 1.092 115.742 114.554 0.160 0.000 2.923 177 T HA 0.240 4.594 4.350 0.007 0.000 0.281 177 T C 1.162 175.929 174.700 0.112 0.000 0.995 177 T CA -0.317 61.852 62.100 0.115 0.000 0.985 177 T CB 1.452 70.381 68.868 0.102 0.000 1.114 177 T HN 0.584 nan 8.240 nan 0.000 0.548 178 S N 0.230 115.978 115.700 0.080 0.000 2.547 178 S HA -0.077 4.397 4.470 0.007 0.000 0.235 178 S C 1.005 175.654 174.600 0.082 0.000 0.980 178 S CA 0.206 58.448 58.200 0.070 0.000 0.941 178 S CB -0.764 62.456 63.200 0.034 0.000 0.763 178 S HN 0.674 nan 8.310 nan 0.000 0.532 179 N N 1.009 119.772 118.700 0.106 0.000 2.370 179 N HA 0.303 5.047 4.740 0.007 0.000 0.198 179 N C -0.236 175.420 175.510 0.244 0.000 1.156 179 N CA 0.383 53.530 53.050 0.162 0.000 0.839 179 N CB 0.051 38.665 38.487 0.210 0.000 0.989 179 N HN 0.568 nan 8.380 nan 0.000 0.468 180 M N 0.072 119.801 119.600 0.215 0.000 2.572 180 M HA 0.476 4.960 4.480 0.007 0.000 0.299 180 M C -1.127 175.325 176.300 0.253 0.000 1.205 180 M CA -1.056 54.358 55.300 0.191 0.000 0.876 180 M CB 2.586 35.272 32.600 0.143 0.000 1.728 180 M HN -0.051 nan 8.290 nan 0.000 0.458 181 F N -0.996 118.994 119.950 0.066 0.000 2.645 181 F HA 0.827 5.357 4.527 0.005 0.000 0.310 181 F C -1.681 174.160 175.800 0.067 0.000 1.102 181 F CA -1.232 56.805 58.000 0.060 0.000 0.952 181 F CB 0.894 39.936 39.000 0.069 0.000 1.326 181 F HN 0.511 nan 8.300 nan 0.000 0.456 182 c N 2.338 121.085 118.600 0.246 0.000 2.358 182 c HA 0.921 5.496 4.570 0.007 0.000 0.342 182 c C 0.023 174.291 174.090 0.296 0.000 1.234 182 c CA -0.119 56.291 56.329 0.136 0.000 1.969 182 c CB 0.436 43.003 42.510 0.096 0.000 2.346 182 c HN 1.028 nan 8.230 nan 0.000 0.525 183 A N 2.781 125.769 122.820 0.279 0.000 2.499 183 A HA 0.644 4.968 4.320 0.007 0.000 0.280 183 A C -1.443 176.204 177.584 0.105 0.000 1.135 183 A CA -0.337 51.806 52.037 0.177 0.000 0.744 183 A CB 0.300 19.367 19.000 0.113 0.000 1.213 183 A HN 0.809 nan 8.150 nan 0.000 0.434 184 Y N 3.037 123.370 120.300 0.054 0.000 2.367 184 Y HA 0.297 4.846 4.550 -0.001 0.000 0.342 184 Y C 1.276 177.190 175.900 0.023 0.000 0.979 184 Y CA -0.414 57.707 58.100 0.036 0.000 1.161 184 Y CB 1.225 39.704 38.460 0.031 0.000 1.155 184 Y HN 0.662 nan 8.280 nan 0.000 0.503 185 L N 2.295 123.585 121.223 0.113 0.000 2.191 185 L HA -0.173 4.171 4.340 0.007 0.000 0.212 185 L C 2.276 179.185 176.870 0.065 0.000 1.103 185 L CA 1.090 55.966 54.840 0.061 0.000 0.769 185 L CB -0.171 41.904 42.059 0.028 0.000 0.908 185 L HN 0.727 nan 8.230 nan 0.000 0.438 186 E N 1.246 121.502 120.200 0.094 0.000 2.338 186 E HA -0.032 4.323 4.350 0.007 0.000 0.197 186 E C 0.851 177.482 176.600 0.052 0.000 1.007 186 E CA 0.783 57.221 56.400 0.063 0.000 0.849 186 E CB -0.135 29.603 29.700 0.064 0.000 0.774 186 E HN 0.321 nan 8.360 nan 0.000 0.506 187 G N 1.847 110.695 108.800 0.080 0.000 3.402 187 G HA2 -0.211 3.754 3.960 0.007 0.000 0.686 187 G HA3 -0.211 3.754 3.960 0.007 0.000 0.686 187 G C -0.751 174.169 174.900 0.033 0.000 0.983 187 G CA -0.155 44.981 45.100 0.059 0.000 0.821 187 G HN 0.217 nan 8.290 nan 0.000 0.500 188 K N 0.585 120.988 120.400 0.005 0.000 7.036 188 K HA -0.041 4.283 4.320 0.007 0.000 0.759 188 K C -0.540 176.154 176.600 0.157 0.000 2.417 188 K CA 1.441 57.745 56.287 0.029 0.000 1.750 188 K CB -0.274 32.145 32.500 -0.135 0.000 1.984 188 K HN 1.097 nan 8.250 nan 0.000 0.300 189 D N 0.097 120.568 120.400 0.118 0.000 2.710 189 D HA 0.316 4.960 4.640 0.007 0.000 0.276 189 D C -0.762 175.602 176.300 0.106 0.000 1.267 189 D CA 0.193 54.274 54.000 0.135 0.000 0.772 189 D CB 1.396 42.256 40.800 0.101 0.000 1.299 189 D HN 0.326 nan 8.370 nan 0.000 0.421 190 S N -0.374 115.407 115.700 0.135 0.000 2.686 190 S HA 0.782 5.257 4.470 0.007 0.000 0.270 190 S C 0.078 174.720 174.600 0.070 0.000 1.194 190 S CA -0.389 57.878 58.200 0.111 0.000 0.990 190 S CB 1.388 64.697 63.200 0.182 0.000 1.029 190 S HN 0.732 nan 8.310 nan 0.000 0.560 191 c N -0.745 117.901 118.600 0.076 0.000 3.272 191 c HA 0.470 5.045 4.570 0.007 0.000 0.363 191 c C -0.868 173.294 174.090 0.120 0.000 1.514 191 c CA -0.537 55.833 56.329 0.068 0.000 1.185 191 c CB 0.915 43.448 42.510 0.039 0.000 1.716 191 c HN 1.107 nan 8.230 nan 0.000 0.440 192 Q N 0.588 120.468 119.800 0.133 0.000 2.310 192 Q HA 0.359 4.703 4.340 0.007 0.000 0.315 192 Q C 1.184 177.383 176.000 0.333 0.000 1.081 192 Q CA 2.038 57.968 55.803 0.212 0.000 0.981 192 Q CB 0.230 29.100 28.738 0.221 0.000 1.184 192 Q HN 1.775 nan 8.270 nan 0.000 0.389 193 G N 3.672 112.671 108.800 0.332 0.000 2.268 193 G HA2 -0.249 3.715 3.960 0.007 0.000 0.240 193 G HA3 -0.249 3.715 3.960 0.007 0.000 0.240 193 G C 0.423 175.574 174.900 0.417 0.000 1.010 193 G CA 0.289 45.639 45.100 0.417 0.000 0.618 193 G HN 0.768 nan 8.290 nan 0.000 0.516 194 D N 1.256 121.832 120.400 0.293 0.000 2.347 194 D HA 0.163 4.808 4.640 0.007 0.000 0.215 194 D C 1.403 177.816 176.300 0.189 0.000 0.976 194 D CA 0.823 54.959 54.000 0.226 0.000 0.884 194 D CB -0.046 40.848 40.800 0.158 0.000 0.915 194 D HN 0.390 nan 8.370 nan 0.000 0.526 195 S N -0.347 115.469 115.700 0.194 0.000 2.642 195 S HA 0.214 4.688 4.470 0.007 0.000 0.308 195 S C 1.588 176.209 174.600 0.035 0.000 1.255 195 S CA 0.893 59.197 58.200 0.172 0.000 1.057 195 S CB 0.630 64.011 63.200 0.301 0.000 0.785 195 S HN 0.499 nan 8.310 nan 0.000 0.500 196 G N 2.274 111.076 108.800 0.003 0.000 2.199 196 G HA2 -0.197 3.767 3.960 0.007 0.000 0.254 196 G HA3 -0.197 3.767 3.960 0.007 0.000 0.254 196 G C 0.421 175.348 174.900 0.044 0.000 0.982 196 G CA 0.041 45.121 45.100 -0.034 0.000 0.632 196 G HN 1.130 nan 8.290 nan 0.000 0.529 197 G N 0.439 109.293 108.800 0.090 0.000 2.588 197 G HA2 0.661 4.626 3.960 0.007 0.000 0.281 197 G HA3 0.661 4.626 3.960 0.007 0.000 0.281 197 G C -2.107 172.862 174.900 0.114 0.000 1.236 197 G CA -0.439 44.727 45.100 0.110 0.000 0.969 197 G HN 0.320 nan 8.290 nan 0.000 0.504 198 P HA 0.317 nan 4.420 nan 0.000 0.282 198 P C -0.800 176.536 177.300 0.060 0.000 1.249 198 P CA -0.397 62.777 63.100 0.124 0.000 0.806 198 P CB 1.912 33.769 31.700 0.261 0.000 0.984 199 V N 3.804 123.726 119.914 0.013 0.000 2.304 199 V HA 0.199 4.323 4.120 0.007 0.000 0.278 199 V C 0.287 176.379 176.094 -0.003 0.000 1.018 199 V CA -0.636 61.632 62.300 -0.054 0.000 0.814 199 V CB 1.577 33.287 31.823 -0.189 0.000 1.021 199 V HN 0.275 nan 8.190 nan 0.000 0.440 200 V N 4.255 124.168 119.914 -0.000 0.000 2.398 200 V HA 0.496 4.621 4.120 0.007 0.000 0.286 200 V C -0.191 175.890 176.094 -0.021 0.000 1.026 200 V CA -0.266 62.012 62.300 -0.036 0.000 0.868 200 V CB 1.661 33.439 31.823 -0.075 0.000 0.982 200 V HN 0.980 nan 8.190 nan 0.000 0.443 201 c N 2.594 121.171 118.600 -0.039 0.000 2.431 201 c HA 0.517 5.092 4.570 0.007 0.000 0.321 201 c C 0.817 174.882 174.090 -0.042 0.000 1.202 201 c CA -0.906 55.401 56.329 -0.037 0.000 1.398 201 c CB 0.700 43.175 42.510 -0.058 0.000 2.047 201 c HN 0.999 nan 8.230 nan 0.000 0.465 202 S N 1.191 116.875 115.700 -0.028 0.000 3.549 202 S HA -0.112 4.362 4.470 0.007 0.000 0.366 202 S C 1.254 175.836 174.600 -0.030 0.000 1.012 202 S CA 1.623 59.808 58.200 -0.025 0.000 1.141 202 S CB -1.551 61.630 63.200 -0.031 0.000 0.910 202 S HN 2.525 nan 8.310 nan 0.000 0.471 203 G N -0.714 108.067 108.800 -0.032 0.000 2.162 203 G HA2 -0.332 3.632 3.960 0.007 0.000 0.260 203 G HA3 -0.332 3.632 3.960 0.007 0.000 0.260 203 G C 0.008 174.860 174.900 -0.080 0.000 0.976 203 G CA 0.871 45.944 45.100 -0.046 0.000 0.655 203 G HN 0.636 nan 8.290 nan 0.000 0.533 210 Q N 1.804 121.627 119.800 0.039 0.000 2.391 210 Q HA 0.489 4.833 4.340 0.007 0.000 0.211 210 Q C 0.641 176.813 176.000 0.286 0.000 0.908 210 Q CA 0.836 56.687 55.803 0.079 0.000 0.920 210 Q CB 1.678 30.387 28.738 -0.049 0.000 1.056 210 Q HN 0.736 nan 8.270 nan 0.000 0.523 211 G N 0.201 109.167 108.800 0.277 0.000 2.672 211 G HA2 0.671 4.636 3.960 0.007 0.000 0.292 211 G HA3 0.671 4.636 3.960 0.007 0.000 0.292 211 G C -1.352 173.635 174.900 0.146 0.000 1.375 211 G CA -0.573 44.707 45.100 0.299 0.000 0.890 211 G HN 0.021 nan 8.290 nan 0.000 0.476 212 I N 0.659 121.325 120.570 0.159 0.000 2.499 212 I HA 0.253 4.428 4.170 0.007 0.000 0.288 212 I C -0.028 176.233 176.117 0.240 0.000 1.048 212 I CA -1.093 60.299 61.300 0.152 0.000 1.062 212 I CB 2.419 40.482 38.000 0.105 0.000 1.238 212 I HN 0.158 nan 8.210 nan 0.000 0.426 213 V N 5.008 125.078 119.914 0.259 0.000 2.475 213 V HA -0.027 4.098 4.120 0.007 0.000 0.292 213 V C 0.802 176.983 176.094 0.145 0.000 1.003 213 V CA 0.821 63.279 62.300 0.263 0.000 1.120 213 V CB 0.605 32.563 31.823 0.225 0.000 0.937 213 V HN 0.987 nan 8.190 nan 0.000 0.476 214 S N 5.014 120.699 115.700 -0.025 0.000 3.393 214 S HA 0.374 4.848 4.470 0.007 0.000 0.209 214 S C 0.037 174.617 174.600 -0.033 0.000 0.897 214 S CA 0.038 58.291 58.200 0.089 0.000 0.825 214 S CB 0.540 63.784 63.200 0.073 0.000 0.898 214 S HN 0.876 nan 8.310 nan 0.000 0.615 215 W N 0.174 121.221 121.300 -0.423 0.000 2.962 215 W HA 0.659 5.325 4.660 0.010 0.000 0.405 215 W C -0.441 175.830 176.519 -0.413 0.000 1.121 215 W CA -0.415 56.651 57.345 -0.465 0.000 1.164 215 W CB 0.338 29.451 29.460 -0.578 0.000 1.489 215 W HN 0.702 nan 8.180 nan 0.000 0.599 216 G N 0.256 109.009 108.800 -0.078 0.000 2.340 216 G HA2 0.376 4.340 3.960 0.007 0.000 0.298 216 G HA3 0.376 4.340 3.960 0.007 0.000 0.298 216 G C -1.923 173.094 174.900 0.195 0.000 1.498 216 G CA -0.197 44.811 45.100 -0.154 0.000 0.847 216 G HN 0.664 nan 8.290 nan 0.000 0.594 220 c N 0.984 119.608 118.600 0.040 0.000 3.370 220 c HA 0.803 5.377 4.570 0.007 0.000 0.190 220 c C -0.483 173.627 174.090 0.033 0.000 1.647 220 c CA -0.695 55.654 56.329 0.034 0.000 1.277 220 c CB -0.796 41.729 42.510 0.024 0.000 2.037 220 c HN 0.651 nan 8.230 nan 0.000 0.537 221 Q N 0.219 120.040 119.800 0.035 0.000 2.944 221 Q HA 0.115 4.459 4.340 0.007 0.000 0.247 221 Q C -1.174 174.836 176.000 0.017 0.000 0.985 221 Q CA -0.546 55.271 55.803 0.024 0.000 0.872 221 Q CB 0.860 29.613 28.738 0.024 0.000 2.052 221 Q HN 0.450 nan 8.270 nan 0.000 0.515 222 K N 1.436 121.841 120.400 0.007 0.000 2.401 222 K HA 0.154 4.478 4.320 0.007 0.000 0.278 222 K C 0.505 177.090 176.600 -0.024 0.000 1.018 222 K CA 0.744 57.032 56.287 0.002 0.000 0.981 222 K CB 0.168 32.669 32.500 0.000 0.000 0.933 222 K HN 0.633 nan 8.250 nan 0.000 0.477 223 N N 2.303 120.985 118.700 -0.029 0.000 2.693 223 N HA -0.182 4.562 4.740 0.007 0.000 0.249 223 N C -1.405 174.009 175.510 -0.160 0.000 1.119 223 N CA 1.107 54.112 53.050 -0.075 0.000 0.717 223 N CB -0.448 37.992 38.487 -0.079 0.000 1.071 223 N HN 0.589 nan 8.380 nan 0.000 0.555 224 K N -0.058 120.275 120.400 -0.113 0.000 2.920 224 K HA 0.338 4.662 4.320 0.007 0.000 0.175 224 K C -2.557 174.063 176.600 0.033 0.000 1.099 224 K CA -1.231 54.965 56.287 -0.152 0.000 0.939 224 K CB 1.613 34.076 32.500 -0.061 0.000 1.148 224 K HN 0.234 nan 8.250 nan 0.000 0.613 225 P HA 0.095 nan 4.420 nan 0.000 0.275 225 P C 0.440 177.753 177.300 0.023 0.000 1.266 225 P CA -0.206 62.938 63.100 0.072 0.000 0.793 225 P CB 0.760 32.498 31.700 0.062 0.000 1.074 226 G N -0.536 108.237 108.800 -0.046 0.000 2.491 226 G HA2 0.403 4.368 3.960 0.007 0.000 0.242 226 G HA3 0.403 4.368 3.960 0.007 0.000 0.242 226 G C -0.564 173.912 174.900 -0.706 0.000 1.266 226 G CA -0.339 44.531 45.100 -0.384 0.000 0.844 226 G HN 0.324 nan 8.290 nan 0.000 0.571 227 V N 2.103 121.307 119.914 -1.182 0.000 2.459 227 V HA 0.472 4.597 4.120 0.007 0.000 0.295 227 V C -0.948 174.343 176.094 -1.339 0.000 1.029 227 V CA -0.624 60.924 62.300 -1.254 0.000 0.874 227 V CB 0.820 31.523 31.823 -1.866 0.000 0.985 227 V HN 0.655 nan 8.190 nan 0.000 0.438 228 Y N 0.809 120.721 120.300 -0.646 0.000 2.442 228 Y HA 0.452 5.006 4.550 0.006 0.000 0.344 228 Y C 0.759 176.423 175.900 -0.394 0.000 0.976 228 Y CA -0.917 56.827 58.100 -0.593 0.000 1.040 228 Y CB 2.003 39.843 38.460 -1.033 0.000 1.228 228 Y HN 0.538 nan 8.280 nan 0.000 0.451 229 T N 3.083 117.655 114.554 0.029 0.000 2.888 229 T HA 0.020 4.374 4.350 0.007 0.000 0.301 229 T C 0.072 174.952 174.700 0.301 0.000 1.001 229 T CA -0.315 61.877 62.100 0.154 0.000 1.147 229 T CB 0.169 69.099 68.868 0.103 0.000 0.931 229 T HN 0.393 nan 8.240 nan 0.000 0.541 230 K N 4.077 124.731 120.400 0.422 0.000 2.183 230 K HA 0.218 4.543 4.320 0.007 0.000 0.272 230 K C 1.011 177.866 176.600 0.425 0.000 1.113 230 K CA -0.338 56.249 56.287 0.500 0.000 0.949 230 K CB -0.032 32.704 32.500 0.393 0.000 1.365 230 K HN 0.390 nan 8.250 nan 0.000 0.420 231 V N 3.122 123.266 119.914 0.384 0.000 2.469 231 V HA -0.349 3.775 4.120 0.007 0.000 0.251 231 V C 2.358 178.609 176.094 0.261 0.000 1.064 231 V CA 1.916 64.428 62.300 0.354 0.000 1.066 231 V CB -0.979 30.983 31.823 0.231 0.000 0.667 231 V HN 0.990 nan 8.190 nan 0.000 0.461 232 c N 0.509 119.192 118.600 0.139 0.000 2.409 232 c HA -0.107 4.467 4.570 0.007 0.000 0.284 232 c C 2.151 176.247 174.090 0.009 0.000 1.354 232 c CA 0.700 57.063 56.329 0.056 0.000 1.787 232 c CB -1.703 40.806 42.510 -0.000 0.000 1.900 232 c HN 0.586 nan 8.230 nan 0.000 0.520 233 N N -0.154 118.506 118.700 -0.066 0.000 2.461 233 N HA 0.069 4.813 4.740 0.007 0.000 0.188 233 N C 0.509 175.742 175.510 -0.461 0.000 1.134 233 N CA 0.813 53.680 53.050 -0.305 0.000 0.878 233 N CB -0.313 37.860 38.487 -0.523 0.000 0.972 233 N HN 0.768 nan 8.380 nan 0.000 0.456 234 Y N -1.249 119.125 120.300 0.123 0.000 2.527 234 Y HA 0.141 4.695 4.550 0.007 0.000 0.247 234 Y C 1.857 177.911 175.900 0.257 0.000 1.138 234 Y CA -0.415 57.821 58.100 0.226 0.000 1.228 234 Y CB -0.014 38.597 38.460 0.251 0.000 1.252 234 Y HN -0.127 nan 8.280 nan 0.000 0.531 235 V N -3.218 116.838 119.914 0.236 0.000 2.407 235 V HA -0.193 3.931 4.120 0.007 0.000 0.248 235 V C 1.920 178.085 176.094 0.118 0.000 1.055 235 V CA 2.299 64.691 62.300 0.152 0.000 1.049 235 V CB -0.839 31.032 31.823 0.080 0.000 0.662 235 V HN 0.238 nan 8.190 nan 0.000 0.455 236 S N -0.730 115.048 115.700 0.130 0.000 2.387 236 S HA -0.120 4.354 4.470 0.007 0.000 0.226 236 S C 1.348 176.027 174.600 0.131 0.000 1.026 236 S CA 1.421 59.678 58.200 0.095 0.000 0.972 236 S CB -0.518 62.733 63.200 0.085 0.000 0.814 236 S HN 0.912 nan 8.310 nan 0.000 0.477 237 W N 2.430 123.772 121.300 0.069 0.000 2.358 237 W HA -0.075 4.589 4.660 0.007 0.000 0.303 237 W C 1.544 178.074 176.519 0.018 0.000 1.208 237 W CA 1.056 58.447 57.345 0.077 0.000 1.274 237 W CB -0.464 29.125 29.460 0.215 0.000 1.138 237 W HN 0.198 nan 8.180 nan 0.000 0.515 238 I N 0.908 121.450 120.570 -0.046 0.000 2.142 238 I HA -0.349 3.826 4.170 0.007 0.000 0.240 238 I C 2.455 178.305 176.117 -0.446 0.000 1.078 238 I CA 1.834 62.895 61.300 -0.398 0.000 1.343 238 I CB -0.657 37.281 38.000 -0.102 0.000 1.046 238 I HN -0.076 nan 8.210 nan 0.000 0.405 239 K N 0.392 120.652 120.400 -0.232 0.000 2.057 239 K HA -0.210 4.114 4.320 0.007 0.000 0.207 239 K C 2.181 178.630 176.600 -0.251 0.000 1.049 239 K CA 1.396 57.551 56.287 -0.220 0.000 0.931 239 K CB -0.224 32.210 32.500 -0.110 0.000 0.714 239 K HN 0.393 nan 8.250 nan 0.000 0.440 240 Q N 0.019 119.687 119.800 -0.220 0.000 2.079 240 Q HA -0.103 4.241 4.340 0.007 0.000 0.200 240 Q C 2.074 177.904 176.000 -0.284 0.000 0.974 240 Q CA 1.725 57.416 55.803 -0.188 0.000 0.840 240 Q CB -0.044 28.633 28.738 -0.101 0.000 0.898 240 Q HN 0.265 nan 8.270 nan 0.000 0.430 241 T N 1.581 115.841 114.554 -0.490 0.000 2.777 241 T HA -0.100 4.254 4.350 0.007 0.000 0.266 241 T C 1.931 176.286 174.700 -0.576 0.000 1.040 241 T CA 1.355 63.109 62.100 -0.576 0.000 1.141 241 T CB -0.242 68.030 68.868 -0.992 0.000 0.868 241 T HN 0.449 nan 8.240 nan 0.000 0.444 242 I N 0.250 120.361 120.570 -0.764 0.000 2.394 242 I HA 0.072 4.247 4.170 0.007 0.000 0.251 242 I C 2.662 178.562 176.117 -0.362 0.000 1.136 242 I CA 1.181 61.907 61.300 -0.956 0.000 1.425 242 I CB -0.655 36.563 38.000 -1.304 0.000 1.079 242 I HN 0.096 nan 8.210 nan 0.000 0.425 243 A N 1.024 123.687 122.820 -0.262 0.000 2.015 243 A HA -0.068 4.256 4.320 0.007 0.000 0.219 243 A C 2.302 179.852 177.584 -0.057 0.000 1.163 243 A CA 1.868 53.837 52.037 -0.114 0.000 0.646 243 A CB -0.610 18.327 19.000 -0.105 0.000 0.806 243 A HN 0.527 nan 8.150 nan 0.000 0.448 244 S N -0.376 115.274 115.700 -0.083 0.000 2.556 244 S HA 0.161 4.636 4.470 0.007 0.000 0.216 244 S C 0.238 174.849 174.600 0.018 0.000 0.970 244 S CA -0.188 57.992 58.200 -0.033 0.000 0.912 244 S CB -0.156 63.014 63.200 -0.051 0.000 0.790 244 S HN 0.688 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.740 118.700 0.067 0.000 1.763 245 N HA 0.000 4.744 4.740 0.007 0.000 0.220 245 N CA 0.000 53.173 53.050 0.206 0.000 0.885 245 N CB 0.000 38.671 38.487 0.306 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667