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 1v2t_1_T 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 SScKSASSFI ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GEXGcQKNKP 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 0.000 176.097 176.117 -0.034 0.000 1.063 16 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 17 V N 4.110 124.017 119.914 -0.011 0.000 2.427 17 V HA 0.659 4.778 4.120 -0.003 0.000 0.286 17 V C 1.173 177.262 176.094 -0.009 0.000 1.034 17 V CA 0.466 62.758 62.300 -0.014 0.000 0.893 17 V CB 1.325 33.147 31.823 -0.002 0.000 0.982 17 V HN 1.131 nan 8.190 nan 0.000 0.452 18 G N 3.627 112.416 108.800 -0.017 0.000 2.198 18 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.260 18 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.260 18 G C 0.467 175.368 174.900 0.002 0.000 1.025 18 G CA 0.333 45.424 45.100 -0.016 0.000 0.769 18 G HN 1.293 nan 8.290 nan 0.000 0.507 19 G N -0.792 108.006 108.800 -0.004 0.000 2.736 19 G HA2 0.885 4.843 3.960 -0.003 0.000 0.229 19 G HA3 0.885 4.843 3.960 -0.003 0.000 0.229 19 G C -0.365 174.575 174.900 0.067 0.000 1.380 19 G CA -0.464 44.637 45.100 0.002 0.000 1.040 19 G HN 1.283 nan 8.290 nan 0.000 0.568 20 Y N -2.974 117.305 120.300 -0.035 0.000 2.581 20 Y HA 0.682 5.229 4.550 -0.005 0.000 0.345 20 Y C -0.168 175.704 175.900 -0.047 0.000 1.036 20 Y CA -1.336 56.743 58.100 -0.035 0.000 1.042 20 Y CB 0.763 39.206 38.460 -0.029 0.000 1.289 20 Y HN 0.393 nan 8.280 nan 0.000 0.471 21 T N 1.989 116.594 114.554 0.085 0.000 2.817 21 T HA 0.062 4.411 4.350 -0.003 0.000 0.295 21 T C 0.847 175.577 174.700 0.050 0.000 0.958 21 T CA -0.200 61.900 62.100 -0.001 0.000 1.157 21 T CB 0.141 69.030 68.868 0.035 0.000 0.898 21 T HN 0.929 nan 8.240 nan 0.000 0.536 22 c N 2.728 121.260 118.600 -0.114 0.000 2.432 22 c HA 0.333 4.901 4.570 -0.003 0.000 0.277 22 c C 1.680 175.789 174.090 0.032 0.000 1.249 22 c CA 0.390 56.686 56.329 -0.055 0.000 1.725 22 c CB -1.633 40.769 42.510 -0.179 0.000 2.028 22 c HN 1.230 nan 8.230 nan 0.000 0.477 23 G N -0.709 108.089 108.800 -0.004 0.000 2.885 23 G HA2 0.436 4.394 3.960 -0.003 0.000 0.685 23 G HA3 0.436 4.394 3.960 -0.003 0.000 0.685 23 G C -0.432 174.465 174.900 -0.005 0.000 1.216 23 G CA -0.475 44.633 45.100 0.013 0.000 0.790 23 G HN 1.135 nan 8.290 nan 0.000 0.631 24 A N 2.469 125.295 122.820 0.010 0.000 2.572 24 A HA 0.392 4.711 4.320 -0.003 0.000 0.256 24 A C 1.528 179.115 177.584 0.004 0.000 1.041 24 A CA 1.283 53.330 52.037 0.016 0.000 0.790 24 A CB -0.278 18.737 19.000 0.025 0.000 0.947 24 A HN 2.066 nan 8.150 nan 0.000 0.518 25 N N 1.146 119.845 118.700 -0.001 0.000 2.708 25 N HA -0.204 4.535 4.740 -0.003 0.000 0.249 25 N C 0.889 176.376 175.510 -0.039 0.000 1.097 25 N CA 1.626 54.666 53.050 -0.016 0.000 0.710 25 N CB -1.822 36.668 38.487 0.005 0.000 1.032 25 N HN 1.104 nan 8.380 nan 0.000 0.551 26 T N -4.211 110.310 114.554 -0.055 0.000 3.100 26 T HA 0.213 4.562 4.350 -0.003 0.000 0.253 26 T C 0.825 175.463 174.700 -0.103 0.000 1.118 26 T CA 0.385 62.456 62.100 -0.048 0.000 1.058 26 T CB 0.419 69.275 68.868 -0.020 0.000 0.953 26 T HN 0.038 nan 8.240 nan 0.000 0.515 27 V N 3.570 123.361 119.914 -0.205 0.000 2.320 27 V HA 0.292 4.411 4.120 -0.003 0.000 0.257 27 V C -1.563 174.227 176.094 -0.506 0.000 0.996 27 V CA -1.671 60.359 62.300 -0.451 0.000 0.928 27 V CB 1.087 32.619 31.823 -0.485 0.000 1.169 27 V HN 0.177 nan 8.190 nan 0.000 0.475 28 P HA -0.177 nan 4.420 nan 0.000 0.222 28 P C 0.938 178.199 177.300 -0.065 0.000 1.142 28 P CA 1.452 64.480 63.100 -0.121 0.000 0.788 28 P CB 0.050 31.751 31.700 0.002 0.000 0.767 29 Y N -1.639 118.685 120.300 0.041 0.000 2.462 29 Y HA 0.425 4.973 4.550 -0.004 0.000 0.261 29 Y C 1.160 177.098 175.900 0.063 0.000 1.146 29 Y CA -1.194 56.937 58.100 0.051 0.000 1.283 29 Y CB -1.247 37.239 38.460 0.042 0.000 1.090 29 Y HN -0.152 nan 8.280 nan 0.000 0.526 30 Q N 2.853 122.544 119.800 -0.182 0.000 2.313 30 Q HA 0.423 4.762 4.340 -0.003 0.000 0.266 30 Q C -0.424 175.660 176.000 0.141 0.000 0.989 30 Q CA -0.387 55.400 55.803 -0.026 0.000 0.890 30 Q CB 1.250 29.862 28.738 -0.209 0.000 1.200 30 Q HN 0.360 nan 8.270 nan 0.000 0.396 31 V N 0.801 120.842 119.914 0.212 0.000 3.046 31 V HA 0.864 4.982 4.120 -0.003 0.000 0.316 31 V C -0.795 175.469 176.094 0.283 0.000 1.104 31 V CA -0.681 61.750 62.300 0.218 0.000 1.006 31 V CB 2.098 33.998 31.823 0.128 0.000 1.058 31 V HN 0.732 nan 8.190 nan 0.000 0.440 32 S N 2.475 118.249 115.700 0.123 0.000 2.473 32 S HA 0.706 5.174 4.470 -0.003 0.000 0.307 32 S C -0.787 173.735 174.600 -0.130 0.000 1.094 32 S CA -0.741 57.471 58.200 0.019 0.000 1.070 32 S CB 0.750 63.752 63.200 -0.330 0.000 1.019 32 S HN 0.807 nan 8.310 nan 0.000 0.480 33 L N 5.324 126.360 121.223 -0.311 0.000 2.264 33 L HA 0.508 4.847 4.340 -0.003 0.000 0.289 33 L C 0.623 177.162 176.870 -0.552 0.000 1.044 33 L CA -0.610 53.922 54.840 -0.513 0.000 0.807 33 L CB 0.917 42.447 42.059 -0.883 0.000 1.192 33 L HN 0.667 nan 8.230 nan 0.000 0.425 38 G N 0.541 109.156 108.800 -0.308 0.000 2.213 38 G HA2 -0.046 3.913 3.960 -0.003 0.000 0.226 38 G HA3 -0.046 3.913 3.960 -0.003 0.000 0.226 38 G C -0.189 174.735 174.900 0.039 0.000 0.992 38 G CA 0.603 45.644 45.100 -0.098 0.000 0.632 38 G HN 2.025 nan 8.290 nan 0.000 0.511 39 Y N -2.561 117.719 120.300 -0.034 0.000 2.687 39 Y HA 0.664 5.213 4.550 -0.003 0.000 0.338 39 Y C -0.487 175.434 175.900 0.036 0.000 1.189 39 Y CA -1.362 56.725 58.100 -0.022 0.000 1.097 39 Y CB 0.010 38.453 38.460 -0.028 0.000 1.342 39 Y HN 0.454 nan 8.280 nan 0.000 0.461 40 H N 2.346 121.426 119.070 0.016 0.000 2.929 40 H HA 0.324 4.878 4.556 -0.003 0.000 0.317 40 H C -0.035 175.374 175.328 0.135 0.000 1.031 40 H CA 0.501 56.503 56.048 -0.077 0.000 1.466 40 H CB 0.527 30.194 29.762 -0.159 0.000 1.482 40 H HN 0.664 nan 8.280 nan 0.000 0.561 41 F N 0.979 120.526 119.950 -0.671 0.000 2.880 41 F HA 0.441 4.967 4.527 -0.002 0.000 0.346 41 F C -0.585 174.976 175.800 -0.400 0.000 1.054 41 F CA -0.683 57.099 58.000 -0.363 0.000 1.151 41 F CB 0.047 38.938 39.000 -0.181 0.000 1.066 41 F HN 0.480 nan 8.300 nan 0.000 0.566 42 c N 0.486 118.356 118.600 -1.217 0.000 3.312 42 c HA 0.748 5.317 4.570 -0.003 0.000 0.332 42 c C 0.622 174.500 174.090 -0.355 0.000 1.340 42 c CA -0.529 55.427 56.329 -0.622 0.000 1.265 42 c CB 1.150 43.331 42.510 -0.549 0.000 1.563 42 c HN 0.709 nan 8.230 nan 0.000 0.471 43 G N -0.160 108.636 108.800 -0.006 0.000 2.642 43 G HA2 0.857 4.815 3.960 -0.003 0.000 0.291 43 G HA3 0.857 4.815 3.960 -0.003 0.000 0.291 43 G C -0.250 174.682 174.900 0.053 0.000 1.345 43 G CA 0.137 45.331 45.100 0.157 0.000 1.043 43 G HN 1.547 nan 8.290 nan 0.000 0.528 44 G N -2.055 106.813 108.800 0.113 0.000 2.451 44 G HA2 0.513 4.472 3.960 -0.003 0.000 0.292 44 G HA3 0.513 4.472 3.960 -0.003 0.000 0.292 44 G C -1.421 173.568 174.900 0.148 0.000 1.427 44 G CA -0.260 44.898 45.100 0.097 0.000 0.792 44 G HN 0.925 nan 8.290 nan 0.000 0.498 45 S N -0.736 115.054 115.700 0.151 0.000 2.538 45 S HA 0.560 5.029 4.470 -0.003 0.000 0.288 45 S C -0.893 173.808 174.600 0.169 0.000 1.108 45 S CA -0.509 57.809 58.200 0.196 0.000 0.971 45 S CB 1.765 65.070 63.200 0.174 0.000 1.041 45 S HN 0.788 nan 8.310 nan 0.000 0.483 46 L N 4.817 126.156 121.223 0.193 0.000 2.278 46 L HA 0.461 4.800 4.340 -0.003 0.000 0.287 46 L C 0.664 177.616 176.870 0.138 0.000 1.072 46 L CA 0.085 55.021 54.840 0.161 0.000 0.819 46 L CB 0.131 42.284 42.059 0.158 0.000 1.176 46 L HN 0.825 nan 8.230 nan 0.000 0.435 47 I N 1.187 121.833 120.570 0.127 0.000 3.645 47 I HA 0.378 4.547 4.170 -0.003 0.000 0.300 47 I C -0.034 176.136 176.117 0.087 0.000 1.260 47 I CA -0.070 61.280 61.300 0.084 0.000 1.365 47 I CB -0.134 37.900 38.000 0.056 0.000 1.077 47 I HN 0.700 nan 8.210 nan 0.000 0.439 48 N N -0.383 118.395 118.700 0.131 0.000 3.179 48 N HA 0.091 4.829 4.740 -0.003 0.000 0.250 48 N C 0.417 176.005 175.510 0.130 0.000 1.507 48 N CA -0.088 53.037 53.050 0.125 0.000 0.883 48 N CB 0.589 39.159 38.487 0.139 0.000 1.435 48 N HN -0.090 nan 8.380 nan 0.000 0.532 49 S N -1.661 114.101 115.700 0.104 0.000 2.465 49 S HA -0.194 4.275 4.470 -0.003 0.000 0.241 49 S C 0.949 175.579 174.600 0.050 0.000 1.000 49 S CA 1.564 59.807 58.200 0.072 0.000 0.964 49 S CB -0.376 62.856 63.200 0.053 0.000 0.763 49 S HN 0.697 nan 8.310 nan 0.000 0.512 50 Q N -1.298 118.545 119.800 0.072 0.000 2.103 50 Q HA 0.320 4.658 4.340 -0.003 0.000 0.219 50 Q C -1.436 174.423 176.000 -0.235 0.000 0.784 50 Q CA -0.457 55.295 55.803 -0.085 0.000 1.014 50 Q CB 0.753 29.399 28.738 -0.152 0.000 1.183 50 Q HN 0.641 nan 8.270 nan 0.000 0.469 51 W N -0.129 121.174 121.300 0.004 0.000 2.915 51 W HA 0.619 5.277 4.660 -0.003 0.000 0.337 51 W C -0.915 175.612 176.519 0.012 0.000 1.102 51 W CA -0.686 56.657 57.345 -0.002 0.000 1.224 51 W CB 1.699 31.145 29.460 -0.024 0.000 1.416 51 W HN -0.306 nan 8.180 nan 0.000 0.503 52 V N 3.285 123.374 119.914 0.292 0.000 2.735 52 V HA 0.565 4.684 4.120 -0.003 0.000 0.310 52 V C -0.992 175.217 176.094 0.190 0.000 1.061 52 V CA -1.172 61.242 62.300 0.190 0.000 0.913 52 V CB 1.905 33.797 31.823 0.115 0.000 1.005 52 V HN 0.313 nan 8.190 nan 0.000 0.428 53 V N 3.865 123.866 119.914 0.146 0.000 2.459 53 V HA 0.867 4.986 4.120 -0.003 0.000 0.295 53 V C -0.101 176.054 176.094 0.102 0.000 1.029 53 V CA 0.468 62.845 62.300 0.128 0.000 0.874 53 V CB 1.875 33.766 31.823 0.113 0.000 0.985 53 V HN 1.036 nan 8.190 nan 0.000 0.438 54 S N 4.395 120.144 115.700 0.082 0.000 2.903 54 S HA 0.893 5.361 4.470 -0.003 0.000 0.314 54 S C -0.478 174.126 174.600 0.008 0.000 1.177 54 S CA 0.001 58.224 58.200 0.038 0.000 0.859 54 S CB 1.690 64.891 63.200 0.002 0.000 1.265 54 S HN 1.451 nan 8.310 nan 0.000 0.584 55 A N 0.555 123.340 122.820 -0.058 0.000 2.310 55 A HA 0.743 5.062 4.320 -0.003 0.000 0.299 55 A C 1.126 178.601 177.584 -0.183 0.000 1.147 55 A CA 0.162 52.137 52.037 -0.103 0.000 0.818 55 A CB 0.448 19.368 19.000 -0.132 0.000 1.096 55 A HN 1.288 nan 8.150 nan 0.000 0.495 56 A N 1.094 123.757 122.820 -0.262 0.000 1.972 56 A HA -0.154 4.165 4.320 -0.003 0.000 0.219 56 A C 1.707 179.062 177.584 -0.382 0.000 1.169 56 A CA 1.745 53.500 52.037 -0.470 0.000 0.635 56 A CB -0.935 17.393 19.000 -1.120 0.000 0.810 56 A HN 1.079 nan 8.150 nan 0.000 0.446 57 H N -2.298 116.634 119.070 -0.231 0.000 2.563 57 H HA 0.033 4.588 4.556 -0.003 0.000 0.272 57 H C 1.161 176.556 175.328 0.112 0.000 1.005 57 H CA 1.111 57.184 56.048 0.041 0.000 1.171 57 H CB -0.611 29.248 29.762 0.161 0.000 1.351 57 H HN 0.392 nan 8.280 nan 0.000 0.602 58 c N 0.892 119.346 118.600 -0.243 0.000 2.791 58 c HA 0.098 4.667 4.570 -0.003 0.000 0.270 58 c C 0.891 175.068 174.090 0.145 0.000 1.257 58 c CA -0.698 55.609 56.329 -0.036 0.000 1.699 58 c CB -1.981 40.462 42.510 -0.112 0.000 1.904 58 c HN 0.607 nan 8.230 nan 0.000 0.603 59 Y N 3.148 123.446 120.300 -0.004 0.000 2.805 59 Y HA 0.237 4.785 4.550 -0.003 0.000 0.337 59 Y C 0.299 176.194 175.900 -0.007 0.000 1.252 59 Y CA 1.110 59.217 58.100 0.011 0.000 1.515 59 Y CB 0.167 38.618 38.460 -0.013 0.000 1.305 59 Y HN 0.319 nan 8.280 nan 0.000 0.600 60 K N 3.098 122.799 120.400 -1.166 0.000 2.660 60 K HA 0.365 4.683 4.320 -0.003 0.000 0.285 60 K C -1.487 174.599 176.600 -0.856 0.000 0.997 60 K CA -0.464 55.245 56.287 -0.964 0.000 0.861 60 K CB 1.108 33.207 32.500 -0.669 0.000 1.469 60 K HN 0.731 nan 8.250 nan 0.000 0.395 61 S N 0.238 115.610 115.700 -0.548 0.000 2.646 61 S HA 0.613 5.082 4.470 -0.003 0.000 0.276 61 S C 0.613 175.078 174.600 -0.225 0.000 1.222 61 S CA 0.258 58.282 58.200 -0.292 0.000 1.014 61 S CB 1.255 64.362 63.200 -0.154 0.000 0.991 61 S HN 1.303 nan 8.310 nan 0.000 0.533 62 G N 1.214 109.927 108.800 -0.145 0.000 2.324 62 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.292 62 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.292 62 G C -0.284 174.539 174.900 -0.129 0.000 1.079 62 G CA 0.015 45.041 45.100 -0.123 0.000 1.026 62 G HN 0.817 nan 8.290 nan 0.000 0.506 63 I N 0.002 120.515 120.570 -0.095 0.000 2.353 63 I HA 0.370 4.538 4.170 -0.003 0.000 0.293 63 I C 0.520 176.605 176.117 -0.052 0.000 0.992 63 I CA -0.478 60.797 61.300 -0.041 0.000 1.268 63 I CB 1.751 39.756 38.000 0.009 0.000 1.387 63 I HN 0.366 nan 8.210 nan 0.000 0.478 64 Q N 6.090 125.849 119.800 -0.069 0.000 2.331 64 Q HA 0.481 4.820 4.340 -0.003 0.000 0.267 64 Q C -1.654 174.281 176.000 -0.110 0.000 1.006 64 Q CA -0.707 55.039 55.803 -0.094 0.000 0.818 64 Q CB 2.125 30.780 28.738 -0.139 0.000 1.276 64 Q HN 0.501 nan 8.270 nan 0.000 0.450 65 V N 4.785 124.658 119.914 -0.069 0.000 2.432 65 V HA 0.436 4.554 4.120 -0.003 0.000 0.275 65 V C -0.103 175.981 176.094 -0.016 0.000 1.043 65 V CA -0.437 61.833 62.300 -0.051 0.000 0.925 65 V CB 1.153 32.968 31.823 -0.013 0.000 0.985 65 V HN 0.742 nan 8.190 nan 0.000 0.466 66 R N 5.400 125.877 120.500 -0.038 0.000 2.288 66 R HA 0.658 4.997 4.340 -0.003 0.000 0.326 66 R C -0.980 175.395 176.300 0.126 0.000 0.959 66 R CA -0.505 55.636 56.100 0.068 0.000 0.834 66 R CB 1.353 31.555 30.300 -0.164 0.000 1.157 66 R HN 0.593 nan 8.270 nan 0.000 0.470 70 E N 0.431 120.738 120.200 0.178 0.000 2.343 70 E HA 0.427 4.775 4.350 -0.003 0.000 0.269 70 E C 0.091 176.896 176.600 0.340 0.000 1.047 70 E CA -0.113 56.418 56.400 0.218 0.000 0.874 70 E CB 2.543 32.321 29.700 0.131 0.000 1.033 70 E HN 0.217 nan 8.360 nan 0.000 0.409 71 D N 0.512 121.090 120.400 0.297 0.000 2.957 71 D HA -0.068 4.571 4.640 -0.003 0.000 0.175 71 D C -0.249 176.275 176.300 0.373 0.000 1.502 71 D CA -0.175 54.016 54.000 0.318 0.000 1.524 71 D CB 0.173 41.063 40.800 0.151 0.000 1.300 71 D HN 0.250 nan 8.370 nan 0.000 0.241 72 N N 1.434 120.249 118.700 0.193 0.000 2.402 72 N HA 0.085 4.823 4.740 -0.003 0.000 0.252 72 N C 1.248 176.777 175.510 0.032 0.000 1.118 72 N CA -0.087 53.045 53.050 0.137 0.000 0.945 72 N CB 0.525 39.064 38.487 0.086 0.000 1.147 72 N HN 0.482 nan 8.380 nan 0.000 0.495 73 I N 0.288 120.791 120.570 -0.112 0.000 3.083 73 I HA 0.018 4.186 4.170 -0.003 0.000 0.273 73 I C 0.327 176.362 176.117 -0.138 0.000 1.297 73 I CA 0.659 61.790 61.300 -0.281 0.000 1.452 73 I CB -0.076 37.507 38.000 -0.694 0.000 1.078 73 I HN 0.191 nan 8.210 nan 0.000 0.484 74 N N 0.809 119.476 118.700 -0.054 0.000 2.205 74 N HA 0.263 5.002 4.740 -0.003 0.000 0.201 74 N C -0.540 174.978 175.510 0.012 0.000 1.128 74 N CA 0.257 53.296 53.050 -0.018 0.000 0.867 74 N CB 1.796 40.281 38.487 -0.004 0.000 0.996 74 N HN 0.179 nan 8.380 nan 0.000 0.503 75 V N 1.283 121.212 119.914 0.024 0.000 2.612 75 V HA 0.251 4.369 4.120 -0.003 0.000 0.301 75 V C -0.019 176.103 176.094 0.047 0.000 1.059 75 V CA -0.868 61.453 62.300 0.035 0.000 0.886 75 V CB 2.559 34.402 31.823 0.032 0.000 1.007 75 V HN -0.274 nan 8.190 nan 0.000 0.426 76 V N 4.897 124.840 119.914 0.047 0.000 2.425 76 V HA 0.097 4.216 4.120 -0.003 0.000 0.276 76 V C 1.171 177.272 176.094 0.011 0.000 1.017 76 V CA 0.514 62.834 62.300 0.033 0.000 1.062 76 V CB 0.371 32.200 31.823 0.011 0.000 0.997 76 V HN 1.012 nan 8.190 nan 0.000 0.476 77 E N 3.531 123.738 120.200 0.012 0.000 2.452 77 E HA 0.260 4.609 4.350 -0.003 0.000 0.197 77 E C 1.643 178.238 176.600 -0.008 0.000 1.022 77 E CA 0.634 57.039 56.400 0.009 0.000 0.890 77 E CB 0.654 30.370 29.700 0.027 0.000 0.918 77 E HN 1.018 nan 8.360 nan 0.000 0.496 78 G N 1.372 110.154 108.800 -0.030 0.000 2.255 78 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.196 78 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.196 78 G C 0.603 175.474 174.900 -0.049 0.000 0.998 78 G CA -0.162 44.912 45.100 -0.043 0.000 0.656 78 G HN 0.130 nan 8.290 nan 0.000 0.490 79 N N 0.853 119.531 118.700 -0.037 0.000 2.200 79 N HA 0.205 4.943 4.740 -0.003 0.000 0.224 79 N C -0.018 175.469 175.510 -0.038 0.000 1.179 79 N CA 0.189 53.221 53.050 -0.029 0.000 0.877 79 N CB 0.841 39.327 38.487 -0.001 0.000 1.072 79 N HN 0.552 nan 8.380 nan 0.000 0.519 80 E N 0.910 121.058 120.200 -0.086 0.000 2.374 80 E HA 0.258 4.606 4.350 -0.003 0.000 0.260 80 E C -0.187 176.286 176.600 -0.212 0.000 1.101 80 E CA 0.167 56.498 56.400 -0.114 0.000 0.907 80 E CB 0.992 30.582 29.700 -0.184 0.000 1.014 80 E HN 0.013 nan 8.360 nan 0.000 0.427 81 Q N 1.456 121.199 119.800 -0.096 0.000 2.275 81 Q HA 0.332 4.671 4.340 -0.003 0.000 0.266 81 Q C -1.225 174.880 176.000 0.175 0.000 1.002 81 Q CA -0.188 55.577 55.803 -0.063 0.000 0.761 81 Q CB 1.361 30.101 28.738 0.004 0.000 1.255 81 Q HN 0.500 nan 8.270 nan 0.000 0.446 82 F N 4.133 124.067 119.950 -0.026 0.000 2.385 82 F HA 0.550 5.076 4.527 -0.003 0.000 0.360 82 F C 0.184 175.964 175.800 -0.034 0.000 1.122 82 F CA -0.890 57.089 58.000 -0.034 0.000 1.090 82 F CB 0.989 39.967 39.000 -0.037 0.000 1.150 82 F HN 0.264 nan 8.300 nan 0.000 0.472 83 I N 2.342 122.999 120.570 0.144 0.000 2.499 83 I HA 0.210 4.378 4.170 -0.003 0.000 0.288 83 I C -0.227 175.894 176.117 0.007 0.000 1.048 83 I CA -0.587 60.745 61.300 0.053 0.000 1.062 83 I CB 2.141 40.155 38.000 0.023 0.000 1.238 83 I HN 0.429 nan 8.210 nan 0.000 0.426 84 S N 3.468 119.162 115.700 -0.009 0.000 2.585 84 S HA 0.509 4.978 4.470 -0.003 0.000 0.273 84 S C 0.245 174.813 174.600 -0.052 0.000 1.339 84 S CA -0.598 57.583 58.200 -0.033 0.000 1.028 84 S CB 1.233 64.414 63.200 -0.031 0.000 0.906 84 S HN 0.691 nan 8.310 nan 0.000 0.528 85 A N 1.394 124.180 122.820 -0.057 0.000 2.304 85 A HA 0.534 4.852 4.320 -0.003 0.000 0.301 85 A C 1.054 178.594 177.584 -0.073 0.000 1.132 85 A CA -0.307 51.686 52.037 -0.073 0.000 0.819 85 A CB 0.478 19.447 19.000 -0.051 0.000 1.094 85 A HN 0.874 nan 8.150 nan 0.000 0.492 86 S N 0.763 116.401 115.700 -0.103 0.000 2.514 86 S HA 0.258 4.726 4.470 -0.003 0.000 0.223 86 S C 0.445 175.009 174.600 -0.060 0.000 1.046 86 S CA 0.379 58.528 58.200 -0.084 0.000 0.914 86 S CB -0.008 63.126 63.200 -0.110 0.000 0.807 86 S HN 0.766 nan 8.310 nan 0.000 0.497 87 K N 0.577 120.933 120.400 -0.073 0.000 2.542 87 K HA 0.557 4.875 4.320 -0.003 0.000 0.259 87 K C -1.830 174.793 176.600 0.039 0.000 0.932 87 K CA -0.330 55.952 56.287 -0.008 0.000 0.820 87 K CB 2.094 34.590 32.500 -0.007 0.000 1.345 87 K HN 0.120 nan 8.250 nan 0.000 0.432 88 S N 3.319 119.088 115.700 0.115 0.000 2.500 88 S HA 0.595 5.064 4.470 -0.003 0.000 0.301 88 S C -0.745 173.974 174.600 0.199 0.000 1.092 88 S CA -0.693 57.615 58.200 0.180 0.000 1.030 88 S CB 0.861 64.209 63.200 0.247 0.000 1.031 88 S HN 0.473 nan 8.310 nan 0.000 0.483 89 I N 2.856 123.563 120.570 0.228 0.000 2.476 89 I HA 0.304 4.472 4.170 -0.003 0.000 0.281 89 I C -0.663 175.608 176.117 0.258 0.000 1.040 89 I CA -0.704 60.732 61.300 0.228 0.000 1.094 89 I CB 1.542 39.691 38.000 0.248 0.000 1.219 89 I HN 0.258 nan 8.210 nan 0.000 0.450 90 V N 5.081 125.082 119.914 0.145 0.000 2.649 90 V HA 0.103 4.221 4.120 -0.003 0.000 0.292 90 V C 0.711 176.873 176.094 0.112 0.000 1.055 90 V CA -0.400 61.946 62.300 0.078 0.000 1.023 90 V CB 1.027 32.806 31.823 -0.072 0.000 0.992 90 V HN 0.602 nan 8.190 nan 0.000 0.480 91 H N 7.628 126.643 119.070 -0.092 0.000 3.064 91 H HA 0.012 4.567 4.556 -0.001 0.000 0.329 91 H C -1.392 173.829 175.328 -0.179 0.000 1.020 91 H CA -0.870 54.939 56.048 -0.398 0.000 1.402 91 H CB 1.523 30.920 29.762 -0.608 0.000 1.379 91 H HN 0.419 nan 8.280 nan 0.000 0.594 92 P HA -0.102 nan 4.420 nan 0.000 0.219 92 P C 0.624 177.947 177.300 0.039 0.000 1.146 92 P CA 1.007 64.005 63.100 -0.170 0.000 0.808 92 P CB 0.388 31.944 31.700 -0.240 0.000 0.779 93 S N -1.873 113.999 115.700 0.287 0.000 2.575 93 S HA 0.103 4.572 4.470 -0.003 0.000 0.237 93 S C 0.217 174.909 174.600 0.153 0.000 0.975 93 S CA -0.667 57.654 58.200 0.201 0.000 0.960 93 S CB -0.906 62.400 63.200 0.176 0.000 0.822 93 S HN 0.195 nan 8.310 nan 0.000 0.472 94 Y N 3.488 123.820 120.300 0.052 0.000 2.620 94 Y HA 0.120 4.667 4.550 -0.004 0.000 0.330 94 Y C 0.296 176.180 175.900 -0.026 0.000 1.186 94 Y CA 0.149 58.238 58.100 -0.018 0.000 1.467 94 Y CB 0.328 38.783 38.460 -0.008 0.000 1.262 94 Y HN 0.098 nan 8.280 nan 0.000 0.550 95 N N 4.072 122.395 118.700 -0.628 0.000 2.518 95 N HA 0.036 4.775 4.740 -0.003 0.000 0.254 95 N C 0.208 175.156 175.510 -0.936 0.000 0.979 95 N CA 0.175 52.864 53.050 -0.603 0.000 0.930 95 N CB 1.431 39.736 38.487 -0.303 0.000 1.152 95 N HN 0.842 nan 8.380 nan 0.000 0.505 96 S N 2.731 117.856 115.700 -0.958 0.000 2.474 96 S HA -0.074 4.394 4.470 -0.003 0.000 0.235 96 S C 1.199 175.601 174.600 -0.330 0.000 0.997 96 S CA 0.731 58.557 58.200 -0.624 0.000 0.949 96 S CB -0.198 62.854 63.200 -0.246 0.000 0.766 96 S HN 0.652 nan 8.310 nan 0.000 0.517 97 N N 1.154 119.670 118.700 -0.307 0.000 2.207 97 N HA -0.041 4.697 4.740 -0.003 0.000 0.182 97 N C 1.721 177.058 175.510 -0.288 0.000 1.020 97 N CA 1.546 54.451 53.050 -0.241 0.000 0.858 97 N CB -0.069 38.305 38.487 -0.189 0.000 0.991 97 N HN 0.730 nan 8.380 nan 0.000 0.427 98 T N -1.787 112.587 114.554 -0.301 0.000 3.022 98 T HA 0.255 4.603 4.350 -0.003 0.000 0.250 98 T C 0.872 175.355 174.700 -0.362 0.000 1.060 98 T CA -0.171 61.735 62.100 -0.323 0.000 1.013 98 T CB 0.154 68.892 68.868 -0.216 0.000 0.982 98 T HN 0.145 nan 8.240 nan 0.000 0.508 99 L N 0.699 121.739 121.223 -0.305 0.000 4.089 99 L HA -0.177 4.162 4.340 -0.003 0.000 0.408 99 L C 0.284 177.165 176.870 0.017 0.000 1.184 99 L CA 0.128 54.895 54.840 -0.122 0.000 0.947 99 L CB -2.298 39.624 42.059 -0.228 0.000 2.066 99 L HN 0.573 nan 8.230 nan 0.000 0.851 100 N N 1.067 119.738 118.700 -0.050 0.000 2.520 100 N HA 0.170 4.909 4.740 -0.003 0.000 0.273 100 N C 0.516 176.066 175.510 0.066 0.000 1.155 100 N CA 0.352 53.416 53.050 0.023 0.000 0.967 100 N CB 0.298 38.772 38.487 -0.023 0.000 1.092 100 N HN 0.343 nan 8.380 nan 0.000 0.457 101 N N 1.121 119.861 118.700 0.068 0.000 2.758 101 N HA -0.194 4.545 4.740 -0.003 0.000 0.248 101 N C -1.530 173.960 175.510 -0.032 0.000 1.076 101 N CA 0.219 53.206 53.050 -0.105 0.000 0.696 101 N CB -0.719 37.596 38.487 -0.287 0.000 0.979 101 N HN 0.587 nan 8.380 nan 0.000 0.550 102 D N 1.428 121.872 120.400 0.074 0.000 2.551 102 D HA 0.359 4.997 4.640 -0.003 0.000 0.223 102 D C -0.414 175.826 176.300 -0.100 0.000 1.144 102 D CA 0.220 54.270 54.000 0.083 0.000 1.025 102 D CB 0.002 40.953 40.800 0.251 0.000 1.085 102 D HN 0.459 nan 8.370 nan 0.000 0.506 103 I N 1.939 122.376 120.570 -0.222 0.000 2.827 103 I HA 0.439 4.608 4.170 -0.003 0.000 0.298 103 I C -1.798 174.298 176.117 -0.035 0.000 1.235 103 I CA -0.889 60.313 61.300 -0.164 0.000 1.021 103 I CB 1.871 39.656 38.000 -0.358 0.000 1.259 103 I HN 0.155 nan 8.210 nan 0.000 0.427 104 M N 7.352 127.006 119.600 0.091 0.000 2.520 104 M HA 0.552 5.030 4.480 -0.003 0.000 0.283 104 M C -2.315 174.126 176.300 0.235 0.000 1.237 104 M CA -0.641 54.770 55.300 0.185 0.000 0.885 104 M CB 2.371 35.020 32.600 0.081 0.000 1.727 104 M HN 0.534 nan 8.290 nan 0.000 0.468 105 L N 4.420 125.808 121.223 0.275 0.000 2.346 105 L HA 0.652 4.991 4.340 -0.003 0.000 0.276 105 L C -1.153 175.905 176.870 0.314 0.000 1.006 105 L CA -0.698 54.296 54.840 0.257 0.000 0.817 105 L CB 2.147 44.277 42.059 0.120 0.000 1.272 105 L HN 0.662 nan 8.230 nan 0.000 0.421 106 I N 3.131 123.887 120.570 0.310 0.000 2.466 106 I HA 0.346 4.515 4.170 -0.003 0.000 0.289 106 I C -0.414 175.695 176.117 -0.012 0.000 1.026 106 I CA -0.616 60.775 61.300 0.152 0.000 1.078 106 I CB 2.087 40.136 38.000 0.081 0.000 1.249 106 I HN 0.503 nan 8.210 nan 0.000 0.429 107 K N 7.220 127.408 120.400 -0.353 0.000 2.185 107 K HA 0.582 4.900 4.320 -0.003 0.000 0.269 107 K C -0.947 175.373 176.600 -0.467 0.000 0.987 107 K CA -0.587 55.158 56.287 -0.904 0.000 0.865 107 K CB 1.141 32.800 32.500 -1.402 0.000 1.090 107 K HN 0.559 nan 8.250 nan 0.000 0.450 108 L N 4.756 125.735 121.223 -0.407 0.000 2.417 108 L HA 0.167 4.505 4.340 -0.003 0.000 0.268 108 L C 1.485 178.232 176.870 -0.205 0.000 1.158 108 L CA -0.304 54.403 54.840 -0.222 0.000 0.819 108 L CB 0.795 42.765 42.059 -0.148 0.000 1.112 108 L HN 0.728 nan 8.230 nan 0.000 0.458 109 K N 0.815 121.137 120.400 -0.130 0.000 2.103 109 K HA -0.104 4.215 4.320 -0.003 0.000 0.207 109 K C 0.523 177.069 176.600 -0.091 0.000 1.048 109 K CA 1.363 57.589 56.287 -0.102 0.000 0.930 109 K CB 0.018 32.479 32.500 -0.064 0.000 0.716 109 K HN 0.790 nan 8.250 nan 0.000 0.444 110 S N -1.049 114.604 115.700 -0.079 0.000 2.564 110 S HA 0.633 5.101 4.470 -0.003 0.000 0.274 110 S C -0.741 173.824 174.600 -0.058 0.000 1.124 110 S CA -1.148 57.017 58.200 -0.060 0.000 0.869 110 S CB 2.086 65.264 63.200 -0.037 0.000 1.105 110 S HN 0.154 nan 8.310 nan 0.000 0.472 111 A N 1.277 124.071 122.820 -0.043 0.000 2.498 111 A HA 0.659 4.977 4.320 -0.003 0.000 0.239 111 A C 0.740 178.318 177.584 -0.011 0.000 1.068 111 A CA 0.030 52.051 52.037 -0.027 0.000 0.766 111 A CB -0.562 18.433 19.000 -0.009 0.000 1.003 111 A HN 1.667 nan 8.150 nan 0.000 0.497 112 A N 1.883 124.704 122.820 0.001 0.000 2.304 112 A HA 0.570 4.888 4.320 -0.003 0.000 0.271 112 A C 0.564 178.157 177.584 0.015 0.000 1.091 112 A CA -0.271 51.773 52.037 0.012 0.000 0.812 112 A CB 0.211 19.227 19.000 0.027 0.000 1.056 112 A HN 0.900 nan 8.150 nan 0.000 0.489 113 S N 1.290 116.996 115.700 0.011 0.000 2.416 113 S HA 0.366 4.835 4.470 -0.003 0.000 0.287 113 S C -0.059 174.553 174.600 0.019 0.000 1.139 113 S CA -0.238 57.969 58.200 0.011 0.000 1.058 113 S CB -0.292 62.908 63.200 0.001 0.000 0.967 113 S HN 0.475 nan 8.310 nan 0.000 0.495 114 L N 5.494 126.732 121.223 0.025 0.000 2.380 114 L HA 0.443 4.781 4.340 -0.003 0.000 0.273 114 L C 0.859 177.746 176.870 0.027 0.000 1.138 114 L CA -0.183 54.677 54.840 0.033 0.000 0.832 114 L CB 0.141 42.224 42.059 0.039 0.000 1.124 114 L HN 0.778 nan 8.230 nan 0.000 0.454 115 N N -0.195 118.523 118.700 0.030 0.000 3.517 115 N HA 0.148 4.886 4.740 -0.003 0.000 0.329 115 N C 0.024 175.552 175.510 0.029 0.000 1.569 115 N CA -0.753 52.312 53.050 0.024 0.000 0.852 115 N CB 0.953 39.450 38.487 0.016 0.000 1.955 115 N HN 0.236 nan 8.380 nan 0.000 0.555 116 S N -0.104 115.610 115.700 0.023 0.000 2.382 116 S HA -0.057 4.411 4.470 -0.003 0.000 0.228 116 S C 1.543 176.157 174.600 0.024 0.000 1.027 116 S CA 1.172 59.386 58.200 0.024 0.000 0.991 116 S CB -0.363 62.848 63.200 0.018 0.000 0.823 116 S HN 0.396 nan 8.310 nan 0.000 0.469 117 R N 0.057 120.569 120.500 0.021 0.000 2.280 117 R HA 0.201 4.539 4.340 -0.003 0.000 0.195 117 R C -0.490 175.826 176.300 0.026 0.000 0.935 117 R CA 0.294 56.405 56.100 0.018 0.000 1.033 117 R CB 0.438 30.747 30.300 0.016 0.000 0.964 117 R HN 0.121 nan 8.270 nan 0.000 0.489 118 V N 1.249 121.184 119.914 0.035 0.000 2.398 118 V HA 0.603 4.721 4.120 -0.003 0.000 0.282 118 V C -0.686 175.447 176.094 0.064 0.000 1.014 118 V CA -0.727 61.603 62.300 0.050 0.000 0.838 118 V CB 1.262 33.112 31.823 0.045 0.000 1.018 118 V HN 0.207 nan 8.190 nan 0.000 0.432 119 A N 3.497 126.371 122.820 0.090 0.000 2.515 119 A HA 0.953 5.271 4.320 -0.003 0.000 0.296 119 A C -0.056 177.623 177.584 0.159 0.000 1.094 119 A CA -0.440 51.663 52.037 0.110 0.000 0.718 119 A CB 2.029 21.094 19.000 0.107 0.000 1.307 119 A HN 0.853 nan 8.150 nan 0.000 0.408 120 S N -0.001 115.775 115.700 0.127 0.000 2.652 120 S HA 0.705 5.173 4.470 -0.003 0.000 0.270 120 S C -0.273 174.378 174.600 0.085 0.000 1.243 120 S CA -0.360 57.912 58.200 0.121 0.000 0.999 120 S CB 1.073 64.323 63.200 0.083 0.000 0.973 120 S HN 1.254 nan 8.310 nan 0.000 0.544 121 I N 0.926 121.499 120.570 0.004 0.000 2.474 121 I HA 0.482 4.651 4.170 -0.003 0.000 0.294 121 I C -0.188 175.870 176.117 -0.098 0.000 1.005 121 I CA -0.209 60.993 61.300 -0.163 0.000 1.113 121 I CB 1.902 39.590 38.000 -0.519 0.000 1.289 121 I HN 0.764 nan 8.210 nan 0.000 0.436 122 S N 6.463 122.109 115.700 -0.090 0.000 2.592 122 S HA 0.502 4.970 4.470 -0.003 0.000 0.271 122 S C -0.094 174.474 174.600 -0.053 0.000 1.326 122 S CA -0.547 57.621 58.200 -0.053 0.000 1.024 122 S CB 0.488 63.664 63.200 -0.040 0.000 0.921 122 S HN 0.491 nan 8.310 nan 0.000 0.527 123 L N 3.767 124.974 121.223 -0.028 0.000 2.418 123 L HA 0.396 4.734 4.340 -0.003 0.000 0.265 123 L C -1.793 175.070 176.870 -0.011 0.000 1.143 123 L CA -1.882 52.952 54.840 -0.010 0.000 0.809 123 L CB 0.287 42.348 42.059 0.002 0.000 1.124 123 L HN 0.405 nan 8.230 nan 0.000 0.456 124 P HA 0.178 nan 4.420 nan 0.000 0.281 124 P C -0.756 176.543 177.300 -0.003 0.000 1.249 124 P CA -0.344 62.752 63.100 -0.007 0.000 0.810 124 P CB 1.303 33.000 31.700 -0.005 0.000 1.008 128 c N 2.670 121.242 118.600 -0.047 0.000 2.527 128 c HA 0.840 5.408 4.570 -0.003 0.000 0.396 128 c C 1.584 175.611 174.090 -0.105 0.000 1.289 128 c CA 0.125 56.411 56.329 -0.072 0.000 2.047 128 c CB -0.343 42.128 42.510 -0.066 0.000 2.568 128 c HN 1.146 nan 8.230 nan 0.000 0.573 129 A N 3.923 126.649 122.820 -0.156 0.000 2.448 129 A HA 0.498 4.817 4.320 -0.003 0.000 0.239 129 A C 0.537 178.012 177.584 -0.183 0.000 1.080 129 A CA 0.203 52.135 52.037 -0.176 0.000 0.779 129 A CB 0.153 19.011 19.000 -0.238 0.000 1.026 129 A HN 0.907 nan 8.150 nan 0.000 0.499 133 G N 0.697 109.459 108.800 -0.064 0.000 2.199 133 G HA2 -0.101 3.858 3.960 -0.003 0.000 0.254 133 G HA3 -0.101 3.858 3.960 -0.003 0.000 0.254 133 G C 0.461 175.326 174.900 -0.058 0.000 0.982 133 G CA 0.711 45.778 45.100 -0.056 0.000 0.632 133 G HN 1.661 nan 8.290 nan 0.000 0.529 134 T N 2.791 117.301 114.554 -0.074 0.000 2.851 134 T HA 0.477 4.826 4.350 -0.003 0.000 0.298 134 T C 0.246 174.907 174.700 -0.065 0.000 0.977 134 T CA -0.067 61.992 62.100 -0.070 0.000 1.126 134 T CB 1.358 70.171 68.868 -0.092 0.000 0.916 134 T HN 0.243 nan 8.240 nan 0.000 0.529 135 Q N 1.899 121.675 119.800 -0.041 0.000 2.286 135 Q HA 0.369 4.707 4.340 -0.003 0.000 0.257 135 Q C -0.418 175.571 176.000 -0.019 0.000 0.941 135 Q CA -0.133 55.657 55.803 -0.022 0.000 0.912 135 Q CB 0.977 29.717 28.738 0.004 0.000 1.192 135 Q HN 0.722 nan 8.270 nan 0.000 0.410 136 c N 1.774 120.366 118.600 -0.014 0.000 2.913 136 c HA 0.659 5.227 4.570 -0.003 0.000 0.322 136 c C -0.426 173.676 174.090 0.019 0.000 1.292 136 c CA -0.894 55.428 56.329 -0.011 0.000 1.649 136 c CB 1.377 43.862 42.510 -0.041 0.000 2.139 136 c HN 0.752 nan 8.230 nan 0.000 0.475 137 L N 1.943 123.181 121.223 0.026 0.000 2.305 137 L HA 0.736 5.075 4.340 -0.003 0.000 0.284 137 L C -0.860 176.022 176.870 0.019 0.000 1.013 137 L CA -0.090 54.777 54.840 0.045 0.000 0.819 137 L CB 0.438 42.545 42.059 0.081 0.000 1.227 137 L HN 0.583 nan 8.230 nan 0.000 0.417 138 I N 4.148 124.713 120.570 -0.009 0.000 2.474 138 I HA 0.677 4.846 4.170 -0.003 0.000 0.294 138 I C -0.378 175.702 176.117 -0.061 0.000 1.005 138 I CA -0.345 60.941 61.300 -0.023 0.000 1.113 138 I CB 2.092 40.080 38.000 -0.021 0.000 1.289 138 I HN 0.748 nan 8.210 nan 0.000 0.436 139 S N 3.130 118.791 115.700 -0.065 0.000 2.579 139 S HA 1.001 5.469 4.470 -0.003 0.000 0.272 139 S C -0.608 173.890 174.600 -0.171 0.000 1.141 139 S CA -0.703 57.394 58.200 -0.172 0.000 0.843 139 S CB 2.431 65.484 63.200 -0.246 0.000 1.122 139 S HN 1.144 nan 8.310 nan 0.000 0.468 140 G N -0.318 108.303 108.800 -0.298 0.000 2.328 140 G HA2 0.395 4.354 3.960 -0.003 0.000 0.295 140 G HA3 0.395 4.354 3.960 -0.003 0.000 0.295 140 G C -1.374 173.341 174.900 -0.308 0.000 1.413 140 G CA -0.791 44.163 45.100 -0.244 0.000 0.817 140 G HN 0.640 nan 8.290 nan 0.000 0.546 141 W N 1.286 122.552 121.300 -0.056 0.000 3.194 141 W HA 0.375 5.035 4.660 -0.000 0.000 0.408 141 W C 1.126 177.684 176.519 0.066 0.000 1.072 141 W CA -0.067 57.216 57.345 -0.103 0.000 1.953 141 W CB 0.714 29.926 29.460 -0.414 0.000 1.091 141 W HN 0.798 nan 8.180 nan 0.000 0.699 142 G N 1.236 110.192 108.800 0.261 0.000 2.653 142 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.265 142 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.265 142 G C 0.044 174.958 174.900 0.024 0.000 1.237 142 G CA -0.404 44.848 45.100 0.254 0.000 0.946 142 G HN -0.011 nan 8.290 nan 0.000 0.522 143 N N -0.970 117.605 118.700 -0.210 0.000 2.356 143 N HA 0.009 4.748 4.740 -0.003 0.000 0.252 143 N C 1.398 176.760 175.510 -0.247 0.000 1.241 143 N CA 0.826 53.526 53.050 -0.582 0.000 0.861 143 N CB 0.840 39.006 38.487 -0.535 0.000 1.075 143 N HN 0.465 nan 8.380 nan 0.000 0.461 144 T N -0.725 113.692 114.554 -0.227 0.000 3.092 144 T HA 0.260 4.608 4.350 -0.003 0.000 0.258 144 T C 0.065 174.715 174.700 -0.084 0.000 1.031 144 T CA -0.105 61.928 62.100 -0.112 0.000 0.925 144 T CB 0.076 68.897 68.868 -0.078 0.000 1.036 144 T HN 0.202 nan 8.240 nan 0.000 0.544 145 K N 1.778 122.118 120.400 -0.100 0.000 2.345 145 K HA 0.424 4.742 4.320 -0.003 0.000 0.255 145 K C 0.880 177.457 176.600 -0.038 0.000 0.934 145 K CA -0.214 56.039 56.287 -0.058 0.000 0.801 145 K CB 2.069 34.537 32.500 -0.053 0.000 1.137 145 K HN 0.214 nan 8.250 nan 0.000 0.424 146 S N 0.091 115.781 115.700 -0.015 0.000 2.461 146 S HA 0.030 4.498 4.470 -0.003 0.000 0.228 146 S C 0.567 175.172 174.600 0.007 0.000 1.005 146 S CA 0.214 58.415 58.200 0.001 0.000 0.942 146 S CB 0.186 63.392 63.200 0.009 0.000 0.776 146 S HN 0.357 nan 8.310 nan 0.000 0.514 147 S N 0.809 116.510 115.700 0.003 0.000 2.647 147 S HA 0.722 5.191 4.470 -0.003 0.000 0.300 147 S C 0.230 174.834 174.600 0.007 0.000 1.129 147 S CA -0.257 57.949 58.200 0.010 0.000 1.029 147 S CB 1.211 64.417 63.200 0.011 0.000 1.007 147 S HN 1.072 nan 8.310 nan 0.000 0.484 148 G N 2.290 111.099 108.800 0.015 0.000 2.660 148 G HA2 0.001 3.959 3.960 -0.003 0.000 0.215 148 G HA3 0.001 3.959 3.960 -0.003 0.000 0.215 148 G C -0.381 174.526 174.900 0.012 0.000 1.345 148 G CA -0.323 44.789 45.100 0.019 0.000 0.877 148 G HN 1.414 nan 8.290 nan 0.000 0.549 149 T N -3.507 111.061 114.554 0.023 0.000 2.912 149 T HA 0.813 5.161 4.350 -0.003 0.000 0.299 149 T C -0.436 174.263 174.700 -0.001 0.000 1.052 149 T CA 0.427 62.531 62.100 0.007 0.000 0.996 149 T CB 2.027 70.994 68.868 0.164 0.000 1.070 149 T HN 2.270 nan 8.240 nan 0.000 0.465 150 S N 1.713 117.334 115.700 -0.132 0.000 2.545 150 S HA 0.446 4.914 4.470 -0.003 0.000 0.259 150 S C -1.975 172.518 174.600 -0.179 0.000 1.092 150 S CA -0.751 57.419 58.200 -0.050 0.000 1.054 150 S CB 0.257 63.435 63.200 -0.037 0.000 1.146 150 S HN 0.668 nan 8.310 nan 0.000 0.447 151 Y N 4.970 125.306 120.300 0.059 0.000 2.335 151 Y HA 0.503 5.052 4.550 -0.001 0.000 0.339 151 Y C -1.524 174.422 175.900 0.077 0.000 0.987 151 Y CA -1.496 56.651 58.100 0.079 0.000 1.140 151 Y CB 1.117 39.632 38.460 0.091 0.000 1.173 151 Y HN 0.483 nan 8.280 nan 0.000 0.486 152 P HA 0.148 nan 4.420 nan 0.000 0.276 152 P C -0.514 176.915 177.300 0.214 0.000 1.244 152 P CA -0.287 62.905 63.100 0.154 0.000 0.801 152 P CB 1.814 33.572 31.700 0.097 0.000 1.006 153 D N -0.364 120.140 120.400 0.173 0.000 2.355 153 D HA 0.042 4.681 4.640 -0.003 0.000 0.206 153 D C 0.797 177.263 176.300 0.276 0.000 1.010 153 D CA 0.674 54.774 54.000 0.166 0.000 0.875 153 D CB 0.495 41.352 40.800 0.096 0.000 0.966 153 D HN 0.264 nan 8.370 nan 0.000 0.512 154 V N -0.490 119.574 119.914 0.251 0.000 2.850 154 V HA 0.433 4.551 4.120 -0.003 0.000 0.315 154 V C 0.018 176.145 176.094 0.056 0.000 1.064 154 V CA -1.268 61.177 62.300 0.242 0.000 0.979 154 V CB 1.938 33.825 31.823 0.106 0.000 1.039 154 V HN -0.165 nan 8.190 nan 0.000 0.452 155 L N 3.363 124.476 121.223 -0.183 0.000 2.462 155 L HA 0.377 4.715 4.340 -0.003 0.000 0.272 155 L C 0.243 176.848 176.870 -0.441 0.000 1.166 155 L CA 0.654 55.059 54.840 -0.726 0.000 0.880 155 L CB -0.181 41.408 42.059 -0.784 0.000 1.142 155 L HN 0.718 nan 8.230 nan 0.000 0.473 156 K N 4.154 124.282 120.400 -0.452 0.000 2.123 156 K HA 0.488 4.807 4.320 -0.003 0.000 0.259 156 K C -0.889 175.455 176.600 -0.428 0.000 0.960 156 K CA -0.419 55.658 56.287 -0.350 0.000 0.872 156 K CB 1.622 33.981 32.500 -0.235 0.000 1.079 156 K HN 0.595 nan 8.250 nan 0.000 0.440 157 c N 1.719 119.954 118.600 -0.609 0.000 2.667 157 c HA 0.722 5.290 4.570 -0.003 0.000 0.323 157 c C -0.841 172.842 174.090 -0.678 0.000 1.214 157 c CA -0.768 55.132 56.329 -0.715 0.000 1.721 157 c CB 1.303 43.227 42.510 -0.977 0.000 2.275 157 c HN 0.768 nan 8.230 nan 0.000 0.491 158 L N 2.313 123.358 121.223 -0.296 0.000 2.526 158 L HA 0.480 4.819 4.340 -0.003 0.000 0.263 158 L C -1.137 175.799 176.870 0.110 0.000 0.943 158 L CA -0.169 54.655 54.840 -0.026 0.000 0.859 158 L CB 1.306 43.371 42.059 0.010 0.000 1.313 158 L HN 0.612 nan 8.230 nan 0.000 0.406 159 K N 4.057 124.593 120.400 0.226 0.000 2.183 159 K HA 0.866 5.184 4.320 -0.003 0.000 0.274 159 K C -0.930 175.811 176.600 0.236 0.000 1.009 159 K CA -0.487 55.919 56.287 0.199 0.000 0.888 159 K CB 1.758 34.380 32.500 0.202 0.000 1.078 159 K HN 0.691 nan 8.250 nan 0.000 0.459 160 A N 4.247 127.143 122.820 0.127 0.000 2.517 160 A HA 0.546 4.865 4.320 -0.003 0.000 0.297 160 A C -2.810 174.726 177.584 -0.080 0.000 1.050 160 A CA -1.424 50.632 52.037 0.032 0.000 0.694 160 A CB 1.678 20.717 19.000 0.064 0.000 1.277 160 A HN 0.439 nan 8.150 nan 0.000 0.400 161 P HA 0.505 nan 4.420 nan 0.000 0.286 161 P C -0.490 176.748 177.300 -0.104 0.000 1.261 161 P CA -0.348 62.667 63.100 -0.141 0.000 0.821 161 P CB 1.046 32.647 31.700 -0.165 0.000 1.013 162 I N 2.288 122.815 120.570 -0.072 0.000 2.588 162 I HA 0.093 4.262 4.170 -0.003 0.000 0.283 162 I C 0.809 176.911 176.117 -0.025 0.000 1.119 162 I CA -0.135 61.146 61.300 -0.031 0.000 1.419 162 I CB 0.137 38.041 38.000 -0.159 0.000 1.394 162 I HN 0.145 nan 8.210 nan 0.000 0.562 163 L N 5.005 126.250 121.223 0.036 0.000 2.352 163 L HA 0.375 4.713 4.340 -0.003 0.000 0.269 163 L C 0.430 177.318 176.870 0.030 0.000 1.034 163 L CA -0.680 54.168 54.840 0.015 0.000 0.806 163 L CB 1.696 43.768 42.059 0.022 0.000 1.244 163 L HN 0.641 nan 8.230 nan 0.000 0.447 164 S N -1.093 114.614 115.700 0.012 0.000 2.576 164 S HA 0.088 4.556 4.470 -0.003 0.000 0.276 164 S C 0.340 174.962 174.600 0.036 0.000 1.339 164 S CA -0.778 57.432 58.200 0.016 0.000 1.039 164 S CB 1.195 64.397 63.200 0.003 0.000 0.902 164 S HN 0.557 nan 8.310 nan 0.000 0.516 165 D N 2.050 122.478 120.400 0.046 0.000 2.123 165 D HA -0.136 4.502 4.640 -0.003 0.000 0.196 165 D C 2.310 178.638 176.300 0.046 0.000 0.992 165 D CA 1.987 56.024 54.000 0.062 0.000 0.833 165 D CB -0.740 40.099 40.800 0.065 0.000 0.954 165 D HN 0.738 nan 8.370 nan 0.000 0.455 166 S N 0.479 116.197 115.700 0.030 0.000 2.368 166 S HA -0.173 4.295 4.470 -0.003 0.000 0.225 166 S C 2.114 176.720 174.600 0.010 0.000 1.030 166 S CA 1.802 60.015 58.200 0.020 0.000 0.999 166 S CB -0.563 62.646 63.200 0.014 0.000 0.844 166 S HN 0.287 nan 8.310 nan 0.000 0.459 167 S N 0.488 116.192 115.700 0.006 0.000 2.399 167 S HA -0.124 4.345 4.470 -0.003 0.000 0.231 167 S C 2.139 176.730 174.600 -0.015 0.000 1.022 167 S CA 0.848 59.045 58.200 -0.005 0.000 0.983 167 S CB -1.380 61.817 63.200 -0.006 0.000 0.803 167 S HN 0.710 nan 8.310 nan 0.000 0.480 168 c N 2.106 120.706 118.600 0.000 0.000 2.489 168 c HA 0.110 4.678 4.570 -0.003 0.000 0.279 168 c C 2.714 176.781 174.090 -0.039 0.000 1.266 168 c CA 1.049 57.371 56.329 -0.012 0.000 1.707 168 c CB -1.138 41.398 42.510 0.042 0.000 2.059 168 c HN 0.670 nan 8.230 nan 0.000 0.481 169 K N 0.765 121.171 120.400 0.009 0.000 2.026 169 K HA -0.119 4.200 4.320 -0.003 0.000 0.208 169 K C 2.233 178.816 176.600 -0.028 0.000 1.048 169 K CA 1.928 58.225 56.287 0.017 0.000 0.929 169 K CB -0.374 32.155 32.500 0.048 0.000 0.713 169 K HN 0.441 nan 8.250 nan 0.000 0.439 170 S N 0.989 116.674 115.700 -0.024 0.000 2.365 170 S HA -0.213 4.255 4.470 -0.003 0.000 0.225 170 S C 2.177 176.741 174.600 -0.060 0.000 1.039 170 S CA 1.566 59.748 58.200 -0.031 0.000 1.033 170 S CB -0.303 62.885 63.200 -0.021 0.000 0.887 170 S HN 0.484 nan 8.310 nan 0.000 0.447 171 A N 1.165 123.933 122.820 -0.086 0.000 1.898 171 A HA 0.004 4.323 4.320 -0.003 0.000 0.214 171 A C 2.318 179.779 177.584 -0.205 0.000 1.183 171 A CA 1.634 53.602 52.037 -0.116 0.000 0.622 171 A CB -0.585 18.355 19.000 -0.100 0.000 0.824 171 A HN 0.600 nan 8.150 nan 0.000 0.444 172 S N -2.619 112.877 115.700 -0.340 0.000 2.470 172 S HA 0.140 4.608 4.470 -0.003 0.000 0.222 172 S C 0.972 175.277 174.600 -0.491 0.000 1.024 172 S CA 1.033 58.817 58.200 -0.694 0.000 0.931 172 S CB -0.007 62.275 63.200 -1.530 0.000 0.791 172 S HN 0.873 nan 8.310 nan 0.000 0.513 173 S N -0.082 115.494 115.700 -0.207 0.000 2.857 173 S HA -0.150 4.318 4.470 -0.003 0.000 0.268 173 S C 0.110 174.813 174.600 0.172 0.000 1.297 173 S CA 0.462 58.656 58.200 -0.010 0.000 1.280 173 S CB -2.508 60.697 63.200 0.008 0.000 1.562 173 S HN 0.699 nan 8.310 nan 0.000 0.661 174 F N 1.824 121.835 119.950 0.101 0.000 2.595 174 F HA 0.176 4.705 4.527 0.003 0.000 0.359 174 F C 1.330 177.228 175.800 0.164 0.000 1.147 174 F CA -0.030 58.083 58.000 0.189 0.000 1.341 174 F CB 0.313 39.432 39.000 0.198 0.000 1.104 174 F HN 0.248 nan 8.300 nan 0.000 0.603 175 I N 2.981 123.773 120.570 0.370 0.000 2.310 175 I HA 0.331 4.499 4.170 -0.003 0.000 0.287 175 I C -0.751 175.512 176.117 0.243 0.000 1.073 175 I CA -0.543 60.885 61.300 0.215 0.000 1.216 175 I CB 0.154 38.216 38.000 0.104 0.000 1.415 175 I HN 0.261 nan 8.210 nan 0.000 0.480 176 I N 5.312 126.023 120.570 0.236 0.000 2.499 176 I HA 0.366 4.535 4.170 -0.003 0.000 0.296 176 I C 1.020 177.227 176.117 0.150 0.000 0.992 176 I CA -0.021 61.414 61.300 0.225 0.000 1.297 176 I CB 1.847 39.965 38.000 0.196 0.000 1.410 176 I HN 0.704 nan 8.210 nan 0.000 0.507 177 T N 0.181 114.821 114.554 0.143 0.000 2.948 177 T HA 0.264 4.612 4.350 -0.003 0.000 0.285 177 T C 1.048 175.808 174.700 0.100 0.000 1.019 177 T CA -0.317 61.841 62.100 0.098 0.000 1.013 177 T CB 1.253 70.169 68.868 0.080 0.000 1.117 177 T HN 0.595 nan 8.240 nan 0.000 0.533 178 S N 0.181 115.922 115.700 0.069 0.000 2.595 178 S HA -0.054 4.415 4.470 -0.003 0.000 0.235 178 S C 0.928 175.571 174.600 0.072 0.000 0.974 178 S CA 0.111 58.348 58.200 0.062 0.000 0.942 178 S CB -0.658 62.559 63.200 0.028 0.000 0.766 178 S HN 0.692 nan 8.310 nan 0.000 0.536 179 N N 0.650 119.406 118.700 0.094 0.000 2.235 179 N HA 0.371 5.110 4.740 -0.003 0.000 0.209 179 N C -0.281 175.359 175.510 0.217 0.000 1.122 179 N CA 0.249 53.380 53.050 0.135 0.000 0.845 179 N CB 0.272 38.853 38.487 0.156 0.000 1.004 179 N HN 0.518 nan 8.380 nan 0.000 0.499 180 M N 0.116 119.834 119.600 0.197 0.000 2.690 180 M HA 0.512 4.990 4.480 -0.003 0.000 0.302 180 M C -1.276 175.171 176.300 0.245 0.000 1.234 180 M CA -1.059 54.344 55.300 0.172 0.000 0.853 180 M CB 2.565 35.253 32.600 0.147 0.000 1.748 180 M HN -0.041 nan 8.290 nan 0.000 0.469 181 F N -1.090 118.922 119.950 0.103 0.000 2.654 181 F HA 0.787 5.308 4.527 -0.009 0.000 0.308 181 F C -1.780 174.084 175.800 0.107 0.000 1.108 181 F CA -1.451 56.603 58.000 0.090 0.000 0.957 181 F CB 0.669 39.718 39.000 0.082 0.000 1.309 181 F HN 0.551 nan 8.300 nan 0.000 0.446 182 c N 2.240 121.033 118.600 0.322 0.000 2.366 182 c HA 0.962 5.530 4.570 -0.003 0.000 0.345 182 c C 0.082 174.385 174.090 0.355 0.000 1.209 182 c CA -0.258 56.192 56.329 0.201 0.000 2.050 182 c CB 0.557 43.132 42.510 0.108 0.000 2.359 182 c HN 1.128 nan 8.230 nan 0.000 0.527 183 A N 1.890 124.903 122.820 0.321 0.000 2.530 183 A HA 0.643 4.962 4.320 -0.003 0.000 0.279 183 A C -1.460 176.213 177.584 0.147 0.000 1.109 183 A CA -0.375 51.798 52.037 0.226 0.000 0.763 183 A CB 0.235 19.362 19.000 0.212 0.000 1.257 183 A HN 0.764 nan 8.150 nan 0.000 0.424 184 Y N 2.654 122.985 120.300 0.051 0.000 2.350 184 Y HA 0.326 4.877 4.550 0.002 0.000 0.340 184 Y C 1.328 177.240 175.900 0.019 0.000 1.006 184 Y CA -0.606 57.514 58.100 0.032 0.000 1.166 184 Y CB 1.058 39.535 38.460 0.029 0.000 1.168 184 Y HN 0.635 nan 8.280 nan 0.000 0.502 185 L N 1.571 122.859 121.223 0.108 0.000 2.265 185 L HA -0.165 4.173 4.340 -0.003 0.000 0.215 185 L C 1.329 178.240 176.870 0.068 0.000 1.117 185 L CA 1.147 56.020 54.840 0.056 0.000 0.782 185 L CB -0.169 41.901 42.059 0.018 0.000 0.914 185 L HN 0.671 nan 8.230 nan 0.000 0.441 186 E N 0.398 120.663 120.200 0.108 0.000 2.268 186 E HA 0.077 4.425 4.350 -0.003 0.000 0.195 186 E C 0.923 177.559 176.600 0.060 0.000 0.995 186 E CA 0.613 57.057 56.400 0.073 0.000 0.836 186 E CB -0.120 29.624 29.700 0.074 0.000 0.763 186 E HN 0.396 nan 8.360 nan 0.000 0.491 187 G N 1.559 110.414 108.800 0.092 0.000 3.439 187 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.684 187 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.684 187 G C -0.942 173.976 174.900 0.031 0.000 1.005 187 G CA -0.383 44.758 45.100 0.067 0.000 0.837 187 G HN 0.140 nan 8.290 nan 0.000 0.470 188 K N 0.446 120.838 120.400 -0.013 0.000 7.396 188 K HA -0.000 4.318 4.320 -0.003 0.000 0.647 188 K C -0.277 176.404 176.600 0.135 0.000 2.584 188 K CA 1.620 57.916 56.287 0.016 0.000 1.938 188 K CB -0.053 32.377 32.500 -0.116 0.000 1.962 188 K HN 1.242 nan 8.250 nan 0.000 0.295 189 D N -0.346 120.122 120.400 0.114 0.000 2.926 189 D HA 0.197 4.836 4.640 -0.003 0.000 0.282 189 D C -1.112 175.249 176.300 0.102 0.000 1.201 189 D CA 0.238 54.318 54.000 0.134 0.000 0.735 189 D CB 0.911 41.775 40.800 0.106 0.000 1.257 189 D HN 0.370 nan 8.370 nan 0.000 0.428 190 S N -0.335 115.439 115.700 0.123 0.000 2.681 190 S HA 0.801 5.269 4.470 -0.003 0.000 0.270 190 S C 0.146 174.786 174.600 0.066 0.000 1.209 190 S CA -0.444 57.819 58.200 0.105 0.000 0.988 190 S CB 1.552 64.855 63.200 0.172 0.000 1.006 190 S HN 0.777 nan 8.310 nan 0.000 0.558 191 c N -0.498 118.143 118.600 0.070 0.000 3.276 191 c HA 0.454 5.023 4.570 -0.003 0.000 0.370 191 c C -1.071 173.085 174.090 0.111 0.000 1.624 191 c CA -0.501 55.867 56.329 0.064 0.000 1.179 191 c CB 1.128 43.653 42.510 0.024 0.000 1.909 191 c HN 0.973 nan 8.230 nan 0.000 0.434 192 Q N 0.472 120.346 119.800 0.123 0.000 2.269 192 Q HA 0.334 4.673 4.340 -0.003 0.000 0.300 192 Q C 1.023 177.200 176.000 0.295 0.000 1.070 192 Q CA 1.981 57.906 55.803 0.203 0.000 0.957 192 Q CB 0.325 29.198 28.738 0.225 0.000 1.131 192 Q HN 1.753 nan 8.270 nan 0.000 0.377 193 G N 4.597 113.581 108.800 0.306 0.000 2.234 193 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.235 193 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.235 193 G C 0.446 175.561 174.900 0.358 0.000 0.997 193 G CA 0.270 45.593 45.100 0.371 0.000 0.623 193 G HN 0.661 nan 8.290 nan 0.000 0.514 194 D N 1.043 121.600 120.400 0.262 0.000 2.333 194 D HA 0.192 4.831 4.640 -0.003 0.000 0.208 194 D C 1.410 177.825 176.300 0.191 0.000 0.984 194 D CA 0.731 54.862 54.000 0.219 0.000 0.873 194 D CB 0.069 40.962 40.800 0.156 0.000 0.935 194 D HN 0.369 nan 8.370 nan 0.000 0.521 195 S N -0.419 115.396 115.700 0.192 0.000 2.573 195 S HA 0.253 4.722 4.470 -0.003 0.000 0.297 195 S C 1.596 176.239 174.600 0.072 0.000 1.280 195 S CA 0.902 59.210 58.200 0.181 0.000 1.061 195 S CB 0.818 64.198 63.200 0.300 0.000 0.812 195 S HN 0.487 nan 8.310 nan 0.000 0.500 196 G N 2.103 110.941 108.800 0.063 0.000 2.268 196 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.240 196 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.240 196 G C 0.479 175.428 174.900 0.082 0.000 1.010 196 G CA 0.035 45.147 45.100 0.020 0.000 0.618 196 G HN 1.162 nan 8.290 nan 0.000 0.516 197 G N 1.179 110.051 108.800 0.120 0.000 2.667 197 G HA2 0.516 4.474 3.960 -0.003 0.000 0.250 197 G HA3 0.516 4.474 3.960 -0.003 0.000 0.250 197 G C -1.746 173.240 174.900 0.142 0.000 1.212 197 G CA 0.062 45.243 45.100 0.134 0.000 0.874 197 G HN 0.434 nan 8.290 nan 0.000 0.561 198 P HA 0.354 nan 4.420 nan 0.000 0.286 198 P C -0.910 176.447 177.300 0.096 0.000 1.261 198 P CA -0.445 62.744 63.100 0.149 0.000 0.821 198 P CB 1.979 33.835 31.700 0.259 0.000 1.013 199 V N 3.395 123.343 119.914 0.056 0.000 2.380 199 V HA 0.185 4.303 4.120 -0.003 0.000 0.286 199 V C 0.139 176.240 176.094 0.012 0.000 1.015 199 V CA -0.658 61.634 62.300 -0.014 0.000 0.834 199 V CB 1.828 33.596 31.823 -0.092 0.000 1.009 199 V HN 0.270 nan 8.190 nan 0.000 0.428 200 V N 4.192 124.111 119.914 0.009 0.000 2.398 200 V HA 0.521 4.639 4.120 -0.003 0.000 0.286 200 V C -0.150 175.930 176.094 -0.023 0.000 1.026 200 V CA -0.269 62.017 62.300 -0.024 0.000 0.868 200 V CB 1.519 33.329 31.823 -0.022 0.000 0.982 200 V HN 0.984 nan 8.190 nan 0.000 0.443 201 c N 2.504 121.076 118.600 -0.046 0.000 2.535 201 c HA 0.580 5.148 4.570 -0.003 0.000 0.319 201 c C 0.884 174.943 174.090 -0.050 0.000 1.171 201 c CA -0.804 55.495 56.329 -0.051 0.000 1.394 201 c CB 0.899 43.359 42.510 -0.085 0.000 1.990 201 c HN 0.987 nan 8.230 nan 0.000 0.466 202 S N 0.876 116.554 115.700 -0.037 0.000 3.587 202 S HA -0.124 4.344 4.470 -0.003 0.000 0.337 202 S C 1.219 175.800 174.600 -0.032 0.000 1.119 202 S CA 1.777 59.957 58.200 -0.033 0.000 0.976 202 S CB -1.517 61.658 63.200 -0.041 0.000 0.922 202 S HN 2.568 nan 8.310 nan 0.000 0.503 203 G N -0.483 108.299 108.800 -0.031 0.000 2.162 203 G HA2 -0.340 3.619 3.960 -0.003 0.000 0.260 203 G HA3 -0.340 3.619 3.960 -0.003 0.000 0.260 203 G C -0.033 174.821 174.900 -0.077 0.000 0.976 203 G CA 0.946 46.022 45.100 -0.040 0.000 0.655 203 G HN 0.638 nan 8.290 nan 0.000 0.533 210 Q N 2.432 122.251 119.800 0.032 0.000 2.378 210 Q HA 0.518 4.856 4.340 -0.003 0.000 0.229 210 Q C 0.555 176.713 176.000 0.263 0.000 0.882 210 Q CA 0.798 56.645 55.803 0.073 0.000 0.936 210 Q CB 1.944 30.655 28.738 -0.045 0.000 1.092 210 Q HN 0.786 nan 8.270 nan 0.000 0.535 211 G N 0.130 109.093 108.800 0.272 0.000 2.695 211 G HA2 0.678 4.636 3.960 -0.003 0.000 0.290 211 G HA3 0.678 4.636 3.960 -0.003 0.000 0.290 211 G C -1.424 173.592 174.900 0.194 0.000 1.410 211 G CA -0.575 44.728 45.100 0.339 0.000 0.844 211 G HN 0.014 nan 8.290 nan 0.000 0.478 212 I N 0.670 121.362 120.570 0.203 0.000 2.499 212 I HA 0.243 4.412 4.170 -0.003 0.000 0.288 212 I C -0.073 176.211 176.117 0.278 0.000 1.048 212 I CA -1.053 60.362 61.300 0.192 0.000 1.062 212 I CB 2.371 40.453 38.000 0.136 0.000 1.238 212 I HN 0.155 nan 8.210 nan 0.000 0.426 213 V N 5.116 125.216 119.914 0.309 0.000 2.475 213 V HA -0.056 4.062 4.120 -0.003 0.000 0.292 213 V C 0.936 177.119 176.094 0.148 0.000 1.003 213 V CA 0.778 63.248 62.300 0.282 0.000 1.120 213 V CB 0.605 32.578 31.823 0.251 0.000 0.937 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 5.285 120.970 115.700 -0.026 0.000 2.877 214 S HA 0.316 4.784 4.470 -0.003 0.000 0.230 214 S C 0.103 174.779 174.600 0.126 0.000 0.999 214 S CA 0.060 58.342 58.200 0.136 0.000 0.866 214 S CB 0.480 63.767 63.200 0.144 0.000 0.819 214 S HN 0.888 nan 8.310 nan 0.000 0.607 215 W N -0.325 120.803 121.300 -0.286 0.000 2.923 215 W HA 0.633 5.296 4.660 0.006 0.000 0.373 215 W C -0.466 175.856 176.519 -0.330 0.000 1.205 215 W CA -0.474 56.695 57.345 -0.294 0.000 1.180 215 W CB 0.296 29.572 29.460 -0.307 0.000 1.477 215 W HN 0.483 nan 8.180 nan 0.000 0.581 216 G N -0.053 108.776 108.800 0.048 0.000 2.488 216 G HA2 0.409 4.368 3.960 -0.003 0.000 0.301 216 G HA3 0.409 4.368 3.960 -0.003 0.000 0.301 216 G C -2.234 172.719 174.900 0.089 0.000 1.339 216 G CA -0.746 44.269 45.100 -0.143 0.000 0.803 216 G HN 0.737 nan 8.290 nan 0.000 0.482 220 c N 1.030 119.665 118.600 0.058 0.000 3.370 220 c HA 0.783 5.351 4.570 -0.003 0.000 0.190 220 c C -0.525 173.594 174.090 0.048 0.000 1.647 220 c CA -0.629 55.729 56.329 0.049 0.000 1.277 220 c CB -0.861 41.669 42.510 0.033 0.000 2.037 220 c HN 0.601 nan 8.230 nan 0.000 0.537 221 Q N 0.332 120.167 119.800 0.058 0.000 2.898 221 Q HA 0.128 4.467 4.340 -0.003 0.000 0.228 221 Q C -1.112 174.913 176.000 0.041 0.000 1.012 221 Q CA -0.363 55.469 55.803 0.049 0.000 0.972 221 Q CB 1.013 29.788 28.738 0.062 0.000 2.038 221 Q HN 0.601 nan 8.270 nan 0.000 0.497 222 K N 1.811 122.228 120.400 0.027 0.000 2.489 222 K HA 0.039 4.357 4.320 -0.003 0.000 0.278 222 K C 0.331 176.926 176.600 -0.007 0.000 1.000 222 K CA 0.498 56.796 56.287 0.017 0.000 1.012 222 K CB 0.265 32.772 32.500 0.011 0.000 0.903 222 K HN 0.611 nan 8.250 nan 0.000 0.485 223 N N 1.769 120.457 118.700 -0.020 0.000 2.815 223 N HA -0.171 4.567 4.740 -0.003 0.000 0.247 223 N C -1.159 174.257 175.510 -0.156 0.000 1.030 223 N CA 1.138 54.141 53.050 -0.077 0.000 0.881 223 N CB -0.389 38.047 38.487 -0.085 0.000 1.134 223 N HN 0.563 nan 8.380 nan 0.000 0.582 224 K N 0.372 120.727 120.400 -0.075 0.000 2.679 224 K HA 0.314 4.632 4.320 -0.003 0.000 0.188 224 K C -2.273 174.382 176.600 0.091 0.000 1.055 224 K CA -1.147 55.114 56.287 -0.045 0.000 1.006 224 K CB 2.093 34.654 32.500 0.101 0.000 1.317 224 K HN 0.167 nan 8.250 nan 0.000 0.584 225 P HA 0.100 nan 4.420 nan 0.000 0.275 225 P C 0.375 177.707 177.300 0.053 0.000 1.266 225 P CA -0.201 62.949 63.100 0.082 0.000 0.793 225 P CB 0.889 32.620 31.700 0.051 0.000 1.074 226 G N -0.607 108.178 108.800 -0.026 0.000 2.503 226 G HA2 0.454 4.412 3.960 -0.003 0.000 0.257 226 G HA3 0.454 4.412 3.960 -0.003 0.000 0.257 226 G C -0.746 173.773 174.900 -0.635 0.000 1.214 226 G CA -0.424 44.474 45.100 -0.336 0.000 0.839 226 G HN 0.347 nan 8.290 nan 0.000 0.559 227 V N 1.238 120.465 119.914 -1.143 0.000 2.495 227 V HA 0.511 4.630 4.120 -0.003 0.000 0.298 227 V C -1.056 174.278 176.094 -1.267 0.000 1.031 227 V CA -0.619 60.975 62.300 -1.176 0.000 0.871 227 V CB 1.069 31.791 31.823 -1.835 0.000 0.988 227 V HN 0.656 nan 8.190 nan 0.000 0.432 228 Y N 0.537 120.429 120.300 -0.679 0.000 2.536 228 Y HA 0.512 5.058 4.550 -0.008 0.000 0.347 228 Y C 0.706 176.336 175.900 -0.451 0.000 1.000 228 Y CA -0.945 56.782 58.100 -0.621 0.000 1.051 228 Y CB 1.877 39.755 38.460 -0.970 0.000 1.259 228 Y HN 0.521 nan 8.280 nan 0.000 0.468 229 T N 2.231 116.792 114.554 0.011 0.000 2.870 229 T HA 0.083 4.431 4.350 -0.003 0.000 0.300 229 T C -0.032 174.844 174.700 0.294 0.000 0.989 229 T CA -0.528 61.662 62.100 0.150 0.000 1.139 229 T CB 0.184 69.128 68.868 0.127 0.000 0.920 229 T HN 0.370 nan 8.240 nan 0.000 0.537 230 K N 3.780 124.434 120.400 0.423 0.000 2.171 230 K HA 0.205 4.523 4.320 -0.003 0.000 0.274 230 K C 1.034 177.900 176.600 0.443 0.000 1.110 230 K CA -0.327 56.263 56.287 0.504 0.000 0.952 230 K CB -0.059 32.672 32.500 0.384 0.000 1.309 230 K HN 0.390 nan 8.250 nan 0.000 0.414 231 V N 3.319 123.478 119.914 0.409 0.000 2.490 231 V HA -0.339 3.779 4.120 -0.003 0.000 0.250 231 V C 2.339 178.602 176.094 0.282 0.000 1.061 231 V CA 1.825 64.362 62.300 0.397 0.000 1.064 231 V CB -1.004 30.973 31.823 0.256 0.000 0.670 231 V HN 1.002 nan 8.190 nan 0.000 0.461 232 c N 0.617 119.311 118.600 0.155 0.000 2.409 232 c HA -0.111 4.457 4.570 -0.003 0.000 0.284 232 c C 2.223 176.324 174.090 0.018 0.000 1.354 232 c CA 0.766 57.136 56.329 0.069 0.000 1.787 232 c CB -1.674 40.848 42.510 0.020 0.000 1.900 232 c HN 0.591 nan 8.230 nan 0.000 0.520 233 N N -0.052 118.611 118.700 -0.063 0.000 2.463 233 N HA 0.059 4.798 4.740 -0.003 0.000 0.181 233 N C 0.740 176.028 175.510 -0.369 0.000 1.078 233 N CA 0.956 53.838 53.050 -0.279 0.000 0.902 233 N CB -0.333 37.856 38.487 -0.497 0.000 0.970 233 N HN 0.756 nan 8.380 nan 0.000 0.451 234 Y N -0.840 119.547 120.300 0.145 0.000 2.467 234 Y HA 0.251 4.798 4.550 -0.004 0.000 0.250 234 Y C 1.909 177.959 175.900 0.249 0.000 1.155 234 Y CA -0.302 57.946 58.100 0.246 0.000 1.249 234 Y CB 0.086 38.732 38.460 0.310 0.000 1.146 234 Y HN -0.223 nan 8.280 nan 0.000 0.524 235 V N -0.563 119.494 119.914 0.239 0.000 2.282 235 V HA -0.356 3.763 4.120 -0.003 0.000 0.249 235 V C 2.510 178.673 176.094 0.115 0.000 1.057 235 V CA 2.423 64.810 62.300 0.144 0.000 1.032 235 V CB -0.769 31.100 31.823 0.076 0.000 0.645 235 V HN 0.486 nan 8.190 nan 0.000 0.447 236 S N -1.435 114.340 115.700 0.125 0.000 2.353 236 S HA -0.296 4.173 4.470 -0.003 0.000 0.222 236 S C 1.656 176.337 174.600 0.135 0.000 1.035 236 S CA 2.233 60.493 58.200 0.101 0.000 1.025 236 S CB -0.526 62.734 63.200 0.100 0.000 0.902 236 S HN 0.735 nan 8.310 nan 0.000 0.440 237 W N 1.902 123.239 121.300 0.061 0.000 2.335 237 W HA -0.084 4.574 4.660 -0.003 0.000 0.311 237 W C 1.774 178.289 176.519 -0.006 0.000 1.213 237 W CA 1.551 58.928 57.345 0.053 0.000 1.274 237 W CB -0.680 28.876 29.460 0.160 0.000 1.148 237 W HN 0.330 nan 8.180 nan 0.000 0.498 238 I N 0.844 121.317 120.570 -0.163 0.000 2.163 238 I HA -0.364 3.805 4.170 -0.003 0.000 0.243 238 I C 2.478 178.322 176.117 -0.455 0.000 1.085 238 I CA 1.884 62.897 61.300 -0.478 0.000 1.347 238 I CB -0.684 37.213 38.000 -0.171 0.000 1.044 238 I HN -0.047 nan 8.210 nan 0.000 0.408 239 K N 0.399 120.651 120.400 -0.246 0.000 2.057 239 K HA -0.218 4.101 4.320 -0.003 0.000 0.207 239 K C 2.181 178.637 176.600 -0.240 0.000 1.049 239 K CA 1.450 57.605 56.287 -0.219 0.000 0.931 239 K CB -0.194 32.240 32.500 -0.111 0.000 0.714 239 K HN 0.417 nan 8.250 nan 0.000 0.440 240 Q N -0.119 119.557 119.800 -0.208 0.000 2.084 240 Q HA -0.112 4.226 4.340 -0.003 0.000 0.202 240 Q C 2.074 177.921 176.000 -0.256 0.000 0.978 240 Q CA 1.727 57.427 55.803 -0.173 0.000 0.844 240 Q CB -0.116 28.568 28.738 -0.090 0.000 0.898 240 Q HN 0.310 nan 8.270 nan 0.000 0.426 241 T N 1.262 115.551 114.554 -0.442 0.000 2.777 241 T HA -0.072 4.277 4.350 -0.003 0.000 0.266 241 T C 1.873 176.256 174.700 -0.528 0.000 1.040 241 T CA 0.894 62.689 62.100 -0.509 0.000 1.141 241 T CB -0.108 68.247 68.868 -0.854 0.000 0.868 241 T HN 0.199 nan 8.240 nan 0.000 0.444 242 I N 1.274 121.419 120.570 -0.708 0.000 2.439 242 I HA -0.059 4.110 4.170 -0.003 0.000 0.251 242 I C 2.721 178.658 176.117 -0.301 0.000 1.139 242 I CA 0.762 61.569 61.300 -0.822 0.000 1.438 242 I CB -0.341 37.074 38.000 -0.974 0.000 1.085 242 I HN 0.174 nan 8.210 nan 0.000 0.427 243 A N -0.941 121.746 122.820 -0.220 0.000 2.209 243 A HA -0.053 4.266 4.320 -0.003 0.000 0.212 243 A C 2.115 179.673 177.584 -0.044 0.000 1.158 243 A CA 1.320 53.300 52.037 -0.095 0.000 0.742 243 A CB -0.183 18.764 19.000 -0.089 0.000 0.790 243 A HN 0.316 nan 8.150 nan 0.000 0.472 244 S N -0.749 114.919 115.700 -0.053 0.000 2.846 244 S HA 0.265 4.733 4.470 -0.003 0.000 0.249 244 S C -0.063 174.564 174.600 0.045 0.000 1.028 244 S CA -0.630 57.567 58.200 -0.006 0.000 1.043 244 S CB -0.335 62.850 63.200 -0.026 0.000 0.990 244 S HN 0.563 nan 8.310 nan 0.000 0.564 245 N N 0.000 118.770 118.700 0.117 0.000 1.763 245 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 245 N CA 0.000 53.196 53.050 0.244 0.000 0.885 245 N CB 0.000 38.695 38.487 0.347 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667