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 3i29_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcGYL EGKDSCQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGAQKNKP 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 0.000 176.127 176.117 0.016 0.000 1.063 16 I CA 0.000 61.312 61.300 0.020 0.000 1.566 16 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 17 V N 2.028 121.964 119.914 0.036 0.000 2.539 17 V HA 0.971 5.179 4.120 0.147 0.000 0.292 17 V C 1.056 177.177 176.094 0.045 0.000 1.045 17 V CA 0.693 63.011 62.300 0.030 0.000 0.945 17 V CB 1.297 33.138 31.823 0.030 0.000 0.993 17 V HN 1.409 nan 8.190 nan 0.000 0.464 18 G N 2.378 111.199 108.800 0.035 0.000 2.155 18 G HA2 -0.085 3.963 3.960 0.147 0.000 0.257 18 G HA3 -0.085 3.963 3.960 0.147 0.000 0.257 18 G C 0.552 175.496 174.900 0.073 0.000 0.983 18 G CA 0.412 45.538 45.100 0.043 0.000 0.676 18 G HN 1.755 nan 8.290 nan 0.000 0.528 19 G N -0.845 107.993 108.800 0.064 0.000 2.702 19 G HA2 0.874 4.922 3.960 0.147 0.000 0.254 19 G HA3 0.874 4.922 3.960 0.147 0.000 0.254 19 G C -0.373 174.602 174.900 0.125 0.000 1.380 19 G CA -0.386 44.767 45.100 0.087 0.000 1.042 19 G HN 1.210 nan 8.290 nan 0.000 0.557 20 Y N -3.071 117.222 120.300 -0.011 0.000 2.634 20 Y HA 0.702 5.332 4.550 0.134 0.000 0.340 20 Y C -0.079 175.803 175.900 -0.029 0.000 1.058 20 Y CA -1.550 56.541 58.100 -0.016 0.000 1.081 20 Y CB 0.539 38.991 38.460 -0.013 0.000 1.295 20 Y HN 0.383 nan 8.280 nan 0.000 0.487 21 T N 1.710 116.284 114.554 0.033 0.000 2.769 21 T HA 0.081 4.519 4.350 0.147 0.000 0.293 21 T C 0.887 175.569 174.700 -0.030 0.000 0.931 21 T CA -0.227 61.845 62.100 -0.045 0.000 1.139 21 T CB -0.001 68.882 68.868 0.026 0.000 0.881 21 T HN 0.916 nan 8.240 nan 0.000 0.532 22 c N 2.815 121.298 118.600 -0.194 0.000 2.401 22 c HA 0.252 4.910 4.570 0.147 0.000 0.276 22 c C 1.723 175.815 174.090 0.004 0.000 1.233 22 c CA 0.527 56.779 56.329 -0.129 0.000 1.753 22 c CB -1.709 40.674 42.510 -0.211 0.000 2.029 22 c HN 1.249 nan 8.230 nan 0.000 0.478 23 G N -0.930 107.865 108.800 -0.009 0.000 2.770 23 G HA2 0.426 4.474 3.960 0.147 0.000 0.686 23 G HA3 0.426 4.474 3.960 0.147 0.000 0.686 23 G C -0.419 174.480 174.900 -0.002 0.000 1.180 23 G CA -0.459 44.650 45.100 0.015 0.000 0.767 23 G HN 1.194 nan 8.290 nan 0.000 0.646 24 A N 2.273 125.101 122.820 0.014 0.000 2.583 24 A HA 0.404 4.812 4.320 0.147 0.000 0.249 24 A C 1.522 179.109 177.584 0.005 0.000 1.035 24 A CA 1.235 53.284 52.037 0.020 0.000 0.777 24 A CB -0.280 18.736 19.000 0.026 0.000 0.942 24 A HN 2.059 nan 8.150 nan 0.000 0.516 25 N N 1.254 119.956 118.700 0.003 0.000 2.708 25 N HA -0.205 4.623 4.740 0.147 0.000 0.249 25 N C 0.851 176.330 175.510 -0.050 0.000 1.097 25 N CA 1.573 54.613 53.050 -0.018 0.000 0.710 25 N CB -1.810 36.679 38.487 0.003 0.000 1.032 25 N HN 1.100 nan 8.380 nan 0.000 0.551 26 T N -4.173 110.340 114.554 -0.069 0.000 3.129 26 T HA 0.232 4.670 4.350 0.147 0.000 0.251 26 T C 0.787 175.402 174.700 -0.141 0.000 1.117 26 T CA 0.307 62.367 62.100 -0.068 0.000 1.034 26 T CB 0.406 69.253 68.868 -0.035 0.000 0.968 26 T HN 0.045 nan 8.240 nan 0.000 0.526 27 V N 3.375 123.139 119.914 -0.250 0.000 2.405 27 V HA 0.290 4.498 4.120 0.147 0.000 0.253 27 V C -1.622 174.140 176.094 -0.553 0.000 0.963 27 V CA -1.670 60.301 62.300 -0.548 0.000 1.003 27 V CB 1.154 32.631 31.823 -0.576 0.000 1.251 27 V HN 0.157 nan 8.190 nan 0.000 0.520 28 P HA -0.195 nan 4.420 nan 0.000 0.224 28 P C 0.905 178.171 177.300 -0.058 0.000 1.142 28 P CA 1.560 64.588 63.100 -0.121 0.000 0.778 28 P CB 0.033 31.722 31.700 -0.018 0.000 0.764 29 Y N -2.911 117.409 120.300 0.033 0.000 2.449 29 Y HA 0.386 5.022 4.550 0.142 0.000 0.254 29 Y C 1.162 177.090 175.900 0.048 0.000 1.140 29 Y CA -1.031 57.093 58.100 0.040 0.000 1.272 29 Y CB -1.197 37.282 38.460 0.031 0.000 1.114 29 Y HN -0.229 nan 8.280 nan 0.000 0.525 30 Q N 2.213 121.921 119.800 -0.154 0.000 2.274 30 Q HA 0.239 4.667 4.340 0.147 0.000 0.280 30 Q C -0.870 175.223 176.000 0.155 0.000 1.047 30 Q CA 0.233 56.032 55.803 -0.006 0.000 0.907 30 Q CB 1.423 30.037 28.738 -0.206 0.000 1.171 30 Q HN 0.294 nan 8.270 nan 0.000 0.381 31 V N 2.212 122.254 119.914 0.214 0.000 2.960 31 V HA 0.519 4.727 4.120 0.147 0.000 0.315 31 V C -0.560 175.695 176.094 0.269 0.000 1.087 31 V CA -0.534 61.889 62.300 0.204 0.000 0.982 31 V CB 2.406 34.303 31.823 0.124 0.000 1.039 31 V HN 0.801 nan 8.190 nan 0.000 0.437 32 S N 4.023 119.802 115.700 0.132 0.000 2.605 32 S HA 0.639 5.197 4.470 0.147 0.000 0.308 32 S C -1.053 173.441 174.600 -0.176 0.000 1.113 32 S CA -0.612 57.618 58.200 0.050 0.000 1.049 32 S CB 0.722 63.797 63.200 -0.208 0.000 1.001 32 S HN 0.543 nan 8.310 nan 0.000 0.480 33 L N 5.388 126.382 121.223 -0.381 0.000 2.290 33 L HA 0.488 4.915 4.340 0.147 0.000 0.284 33 L C 0.730 177.103 176.870 -0.828 0.000 1.078 33 L CA -0.546 53.918 54.840 -0.627 0.000 0.815 33 L CB 0.659 42.188 42.059 -0.884 0.000 1.162 33 L HN 0.666 nan 8.230 nan 0.000 0.435 38 G N 0.734 109.408 108.800 -0.210 0.000 2.313 38 G HA2 -0.105 3.943 3.960 0.147 0.000 0.215 38 G HA3 -0.105 3.943 3.960 0.147 0.000 0.215 38 G C -0.224 174.724 174.900 0.080 0.000 1.023 38 G CA 0.639 45.737 45.100 -0.003 0.000 0.626 38 G HN 1.857 nan 8.290 nan 0.000 0.503 39 Y N -1.354 118.940 120.300 -0.009 0.000 2.670 39 Y HA 0.780 5.417 4.550 0.146 0.000 0.334 39 Y C -0.320 175.608 175.900 0.046 0.000 1.185 39 Y CA -1.696 56.402 58.100 -0.004 0.000 1.053 39 Y CB 0.215 38.674 38.460 -0.002 0.000 1.298 39 Y HN 0.417 nan 8.280 nan 0.000 0.459 40 H N 1.806 120.838 119.070 -0.064 0.000 2.848 40 H HA 0.298 4.942 4.556 0.145 0.000 0.317 40 H C -0.244 175.086 175.328 0.005 0.000 1.046 40 H CA 0.083 56.027 56.048 -0.174 0.000 1.470 40 H CB 0.420 30.053 29.762 -0.215 0.000 1.483 40 H HN 0.664 nan 8.280 nan 0.000 0.548 41 F N 1.044 120.563 119.950 -0.718 0.000 2.871 41 F HA 0.452 5.067 4.527 0.147 0.000 0.344 41 F C -0.696 174.821 175.800 -0.471 0.000 1.078 41 F CA -0.783 56.944 58.000 -0.456 0.000 1.149 41 F CB -0.063 38.770 39.000 -0.278 0.000 1.087 41 F HN 0.452 nan 8.300 nan 0.000 0.557 42 c N 0.861 118.764 118.600 -1.162 0.000 3.283 42 c HA 0.671 5.329 4.570 0.147 0.000 0.359 42 c C 0.704 174.586 174.090 -0.348 0.000 1.160 42 c CA -0.810 55.176 56.329 -0.573 0.000 1.232 42 c CB 0.975 43.233 42.510 -0.420 0.000 1.571 42 c HN 0.731 nan 8.230 nan 0.000 0.522 43 G N 0.547 109.349 108.800 0.003 0.000 2.588 43 G HA2 0.750 4.798 3.960 0.147 0.000 0.281 43 G HA3 0.750 4.798 3.960 0.147 0.000 0.281 43 G C 0.030 174.953 174.900 0.038 0.000 1.236 43 G CA 0.399 45.593 45.100 0.156 0.000 0.969 43 G HN 1.466 nan 8.290 nan 0.000 0.504 44 G N -2.067 106.788 108.800 0.092 0.000 2.550 44 G HA2 0.548 4.596 3.960 0.147 0.000 0.293 44 G HA3 0.548 4.596 3.960 0.147 0.000 0.293 44 G C -1.397 173.576 174.900 0.122 0.000 1.402 44 G CA -0.277 44.864 45.100 0.069 0.000 0.784 44 G HN 0.955 nan 8.290 nan 0.000 0.482 45 S N -0.727 115.045 115.700 0.119 0.000 2.575 45 S HA 0.492 5.050 4.470 0.147 0.000 0.278 45 S C -1.115 173.567 174.600 0.136 0.000 1.139 45 S CA -0.495 57.800 58.200 0.157 0.000 0.954 45 S CB 1.777 65.044 63.200 0.111 0.000 1.054 45 S HN 0.777 nan 8.310 nan 0.000 0.483 46 L N 4.883 126.206 121.223 0.167 0.000 2.313 46 L HA 0.469 4.896 4.340 0.147 0.000 0.282 46 L C 0.642 177.579 176.870 0.112 0.000 1.092 46 L CA 0.186 55.111 54.840 0.141 0.000 0.831 46 L CB 0.114 42.263 42.059 0.151 0.000 1.159 46 L HN 0.824 nan 8.230 nan 0.000 0.442 47 I N 1.758 122.391 120.570 0.106 0.000 4.070 47 I HA 0.341 4.599 4.170 0.147 0.000 0.328 47 I C 0.254 176.416 176.117 0.076 0.000 1.298 47 I CA -0.130 61.212 61.300 0.070 0.000 1.173 47 I CB -0.306 37.727 38.000 0.055 0.000 1.051 47 I HN 0.746 nan 8.210 nan 0.000 0.409 48 N N -0.983 117.784 118.700 0.112 0.000 3.356 48 N HA 0.099 4.927 4.740 0.147 0.000 0.246 48 N C -0.308 175.273 175.510 0.119 0.000 1.480 48 N CA -0.370 52.745 53.050 0.108 0.000 0.877 48 N CB 0.940 39.491 38.487 0.107 0.000 1.431 48 N HN -0.246 nan 8.380 nan 0.000 0.500 49 S N -0.716 115.043 115.700 0.098 0.000 2.423 49 S HA -0.230 4.328 4.470 0.147 0.000 0.238 49 S C 1.057 175.695 174.600 0.063 0.000 1.028 49 S CA 2.150 60.395 58.200 0.075 0.000 1.000 49 S CB -0.509 62.727 63.200 0.059 0.000 0.797 49 S HN 0.660 nan 8.310 nan 0.000 0.487 50 Q N -2.192 117.665 119.800 0.096 0.000 2.086 50 Q HA 0.276 4.704 4.340 0.147 0.000 0.220 50 Q C -1.033 174.878 176.000 -0.148 0.000 0.792 50 Q CA -0.437 55.349 55.803 -0.029 0.000 1.062 50 Q CB 0.159 28.845 28.738 -0.088 0.000 1.198 50 Q HN 0.428 nan 8.270 nan 0.000 0.466 51 W N 0.781 122.079 121.300 -0.003 0.000 2.957 51 W HA 0.616 5.364 4.660 0.146 0.000 0.336 51 W C -1.059 175.462 176.519 0.002 0.000 1.087 51 W CA -0.615 56.724 57.345 -0.011 0.000 1.235 51 W CB 2.106 31.547 29.460 -0.031 0.000 1.399 51 W HN -0.157 nan 8.180 nan 0.000 0.480 52 V N 3.423 123.481 119.914 0.240 0.000 2.864 52 V HA 0.649 4.856 4.120 0.147 0.000 0.314 52 V C -0.906 175.291 176.094 0.171 0.000 1.073 52 V CA -1.218 61.177 62.300 0.159 0.000 0.956 52 V CB 1.922 33.796 31.823 0.085 0.000 1.023 52 V HN 0.285 nan 8.190 nan 0.000 0.435 53 V N 2.469 122.460 119.914 0.128 0.000 2.604 53 V HA 0.868 5.075 4.120 0.147 0.000 0.305 53 V C -0.185 175.958 176.094 0.081 0.000 1.043 53 V CA 0.420 62.789 62.300 0.116 0.000 0.888 53 V CB 1.950 33.836 31.823 0.105 0.000 0.995 53 V HN 1.064 nan 8.190 nan 0.000 0.429 54 S N 4.384 120.122 115.700 0.063 0.000 2.998 54 S HA 0.904 5.462 4.470 0.147 0.000 0.321 54 S C -0.491 174.097 174.600 -0.021 0.000 1.171 54 S CA 0.037 58.245 58.200 0.013 0.000 0.882 54 S CB 1.618 64.809 63.200 -0.016 0.000 1.301 54 S HN 1.518 nan 8.310 nan 0.000 0.629 55 A N 0.486 123.245 122.820 -0.103 0.000 2.303 55 A HA 0.772 5.180 4.320 0.147 0.000 0.317 55 A C 1.150 178.586 177.584 -0.246 0.000 1.149 55 A CA 0.137 52.072 52.037 -0.170 0.000 0.822 55 A CB 0.515 19.350 19.000 -0.275 0.000 1.131 55 A HN 1.320 nan 8.150 nan 0.000 0.493 56 A N 1.026 123.666 122.820 -0.300 0.000 1.940 56 A HA -0.173 4.235 4.320 0.147 0.000 0.219 56 A C 1.718 178.974 177.584 -0.548 0.000 1.176 56 A CA 1.825 53.548 52.037 -0.523 0.000 0.631 56 A CB -1.027 17.357 19.000 -1.027 0.000 0.814 56 A HN 1.098 nan 8.150 nan 0.000 0.446 57 H N -2.267 116.553 119.070 -0.417 0.000 2.563 57 H HA 0.038 4.681 4.556 0.145 0.000 0.272 57 H C 0.946 176.298 175.328 0.040 0.000 1.005 57 H CA 1.065 57.060 56.048 -0.088 0.000 1.171 57 H CB -0.642 29.178 29.762 0.096 0.000 1.351 57 H HN 0.378 nan 8.280 nan 0.000 0.602 58 c N 1.277 119.699 118.600 -0.297 0.000 2.780 58 c HA 0.106 4.764 4.570 0.147 0.000 0.287 58 c C 0.540 174.678 174.090 0.079 0.000 1.288 58 c CA -0.769 55.517 56.329 -0.072 0.000 1.713 58 c CB -2.200 40.237 42.510 -0.122 0.000 1.955 58 c HN 0.561 nan 8.230 nan 0.000 0.613 59 Y N 3.077 123.349 120.300 -0.046 0.000 2.610 59 Y HA 0.341 4.978 4.550 0.146 0.000 0.332 59 Y C 0.297 176.170 175.900 -0.044 0.000 1.201 59 Y CA 0.773 58.861 58.100 -0.021 0.000 1.465 59 Y CB 0.076 38.518 38.460 -0.029 0.000 1.283 59 Y HN 0.245 nan 8.280 nan 0.000 0.563 60 K N 3.252 122.966 120.400 -1.144 0.000 2.575 60 K HA 0.308 4.716 4.320 0.147 0.000 0.279 60 K C -1.385 174.678 176.600 -0.894 0.000 0.969 60 K CA -0.986 54.714 56.287 -0.978 0.000 0.868 60 K CB 2.055 34.127 32.500 -0.713 0.000 1.457 60 K HN 0.572 nan 8.250 nan 0.000 0.426 61 S N -0.227 115.135 115.700 -0.564 0.000 2.586 61 S HA 0.503 5.061 4.470 0.147 0.000 0.274 61 S C 0.573 175.061 174.600 -0.187 0.000 1.281 61 S CA 0.909 58.952 58.200 -0.263 0.000 1.035 61 S CB 0.744 63.872 63.200 -0.121 0.000 0.962 61 S HN 0.857 nan 8.310 nan 0.000 0.512 62 G N 3.810 112.546 108.800 -0.107 0.000 2.246 62 G HA2 -0.179 3.868 3.960 0.147 0.000 0.273 62 G HA3 -0.179 3.868 3.960 0.147 0.000 0.273 62 G C 0.075 174.922 174.900 -0.090 0.000 1.055 62 G CA -0.049 44.999 45.100 -0.087 0.000 0.851 62 G HN 0.673 nan 8.290 nan 0.000 0.500 63 I N -0.033 120.493 120.570 -0.073 0.000 2.648 63 I HA 0.144 4.402 4.170 0.147 0.000 0.284 63 I C 0.823 176.904 176.117 -0.060 0.000 1.153 63 I CA 0.480 61.762 61.300 -0.030 0.000 1.426 63 I CB 1.119 39.122 38.000 0.004 0.000 1.381 63 I HN 0.446 nan 8.210 nan 0.000 0.571 64 Q N 5.627 125.374 119.800 -0.089 0.000 2.348 64 Q HA 0.425 4.853 4.340 0.147 0.000 0.265 64 Q C -1.491 174.405 176.000 -0.172 0.000 0.998 64 Q CA -0.572 55.149 55.803 -0.137 0.000 0.831 64 Q CB 1.714 30.332 28.738 -0.199 0.000 1.251 64 Q HN 0.508 nan 8.270 nan 0.000 0.456 65 V N 5.524 125.363 119.914 -0.124 0.000 2.406 65 V HA 0.395 4.603 4.120 0.147 0.000 0.272 65 V C -0.065 175.971 176.094 -0.097 0.000 1.043 65 V CA -0.400 61.835 62.300 -0.109 0.000 0.915 65 V CB 0.980 32.772 31.823 -0.053 0.000 0.988 65 V HN 0.709 nan 8.190 nan 0.000 0.466 66 R N 5.567 125.988 120.500 -0.131 0.000 2.310 66 R HA 0.651 5.078 4.340 0.147 0.000 0.324 66 R C -1.326 175.010 176.300 0.059 0.000 0.955 66 R CA -0.662 55.405 56.100 -0.054 0.000 0.830 66 R CB 1.448 31.560 30.300 -0.313 0.000 1.154 66 R HN 0.432 nan 8.270 nan 0.000 0.458 70 E N 0.009 120.305 120.200 0.160 0.000 2.214 70 E HA 0.475 4.913 4.350 0.147 0.000 0.274 70 E C -0.105 176.685 176.600 0.318 0.000 0.977 70 E CA -0.422 56.081 56.400 0.171 0.000 0.827 70 E CB 2.816 32.540 29.700 0.041 0.000 1.130 70 E HN 0.180 nan 8.360 nan 0.000 0.394 71 D N 0.293 120.845 120.400 0.254 0.000 3.093 71 D HA -0.055 4.673 4.640 0.147 0.000 0.206 71 D C -0.155 176.347 176.300 0.337 0.000 1.512 71 D CA -0.113 54.080 54.000 0.322 0.000 1.420 71 D CB 0.303 41.196 40.800 0.155 0.000 1.166 71 D HN 0.230 nan 8.370 nan 0.000 0.285 72 N N 1.362 120.146 118.700 0.139 0.000 2.415 72 N HA 0.086 4.914 4.740 0.147 0.000 0.250 72 N C 1.244 176.707 175.510 -0.078 0.000 1.127 72 N CA -0.028 53.058 53.050 0.060 0.000 0.945 72 N CB 0.554 39.067 38.487 0.043 0.000 1.196 72 N HN 0.429 nan 8.380 nan 0.000 0.499 73 I N 0.736 121.127 120.570 -0.299 0.000 2.830 73 I HA -0.052 4.206 4.170 0.147 0.000 0.263 73 I C 1.151 177.131 176.117 -0.227 0.000 1.230 73 I CA 0.536 61.556 61.300 -0.465 0.000 1.480 73 I CB -0.106 37.324 38.000 -0.950 0.000 1.095 73 I HN 0.213 nan 8.210 nan 0.000 0.455 74 N N 1.136 119.758 118.700 -0.130 0.000 2.300 74 N HA 0.096 4.924 4.740 0.147 0.000 0.179 74 N C 0.510 176.011 175.510 -0.016 0.000 1.016 74 N CA 0.725 53.742 53.050 -0.055 0.000 0.876 74 N CB 0.679 39.153 38.487 -0.021 0.000 0.979 74 N HN 0.292 nan 8.380 nan 0.000 0.432 75 V N 0.364 120.274 119.914 -0.008 0.000 3.040 75 V HA 0.340 4.548 4.120 0.147 0.000 0.312 75 V C -0.774 175.333 176.094 0.021 0.000 1.115 75 V CA -0.803 61.505 62.300 0.014 0.000 0.998 75 V CB 2.683 34.512 31.823 0.011 0.000 1.042 75 V HN -0.278 nan 8.190 nan 0.000 0.433 76 V N 3.830 123.755 119.914 0.018 0.000 2.530 76 V HA 0.348 4.556 4.120 0.147 0.000 0.282 76 V C 0.633 176.717 176.094 -0.017 0.000 1.048 76 V CA 0.259 62.553 62.300 -0.009 0.000 0.997 76 V CB 1.226 33.020 31.823 -0.048 0.000 0.987 76 V HN 1.046 nan 8.190 nan 0.000 0.477 77 E N 2.999 123.187 120.200 -0.020 0.000 2.601 77 E HA 0.304 4.741 4.350 0.147 0.000 0.219 77 E C 1.310 177.895 176.600 -0.024 0.000 0.964 77 E CA 0.590 56.982 56.400 -0.013 0.000 1.050 77 E CB 1.085 30.789 29.700 0.007 0.000 1.068 77 E HN 1.052 nan 8.360 nan 0.000 0.496 78 G N 1.701 110.472 108.800 -0.048 0.000 2.179 78 G HA2 -0.189 3.858 3.960 0.147 0.000 0.220 78 G HA3 -0.189 3.858 3.960 0.147 0.000 0.220 78 G C 0.560 175.432 174.900 -0.047 0.000 0.990 78 G CA 0.045 45.113 45.100 -0.052 0.000 0.646 78 G HN 0.172 nan 8.290 nan 0.000 0.517 79 N N 0.117 118.793 118.700 -0.039 0.000 2.143 79 N HA 0.146 4.973 4.740 0.147 0.000 0.222 79 N C 0.292 175.790 175.510 -0.020 0.000 1.264 79 N CA 0.164 53.201 53.050 -0.022 0.000 0.897 79 N CB 0.798 39.286 38.487 0.002 0.000 1.092 79 N HN 0.538 nan 8.380 nan 0.000 0.516 80 E N 1.123 121.293 120.200 -0.050 0.000 2.408 80 E HA 0.165 4.603 4.350 0.147 0.000 0.259 80 E C -0.150 176.404 176.600 -0.077 0.000 1.110 80 E CA 0.517 56.901 56.400 -0.027 0.000 0.929 80 E CB 0.740 30.398 29.700 -0.069 0.000 0.971 80 E HN 0.016 nan 8.360 nan 0.000 0.438 81 Q N 1.347 121.186 119.800 0.065 0.000 2.295 81 Q HA 0.278 4.706 4.340 0.147 0.000 0.259 81 Q C -1.357 174.827 176.000 0.308 0.000 0.966 81 Q CA -0.510 55.336 55.803 0.071 0.000 0.763 81 Q CB 0.983 29.756 28.738 0.058 0.000 1.283 81 Q HN 0.360 nan 8.270 nan 0.000 0.445 82 F N 3.746 123.678 119.950 -0.029 0.000 2.404 82 F HA 0.436 5.051 4.527 0.146 0.000 0.358 82 F C 0.064 175.842 175.800 -0.035 0.000 1.120 82 F CA -1.085 56.893 58.000 -0.037 0.000 1.144 82 F CB 0.644 39.621 39.000 -0.038 0.000 1.133 82 F HN 0.329 nan 8.300 nan 0.000 0.495 83 I N 2.063 122.700 120.570 0.113 0.000 2.447 83 I HA 0.146 4.404 4.170 0.147 0.000 0.287 83 I C 0.268 176.376 176.117 -0.015 0.000 1.023 83 I CA -0.656 60.666 61.300 0.037 0.000 1.083 83 I CB 1.506 39.514 38.000 0.015 0.000 1.245 83 I HN 0.347 nan 8.210 nan 0.000 0.434 84 S N 4.242 119.930 115.700 -0.021 0.000 2.562 84 S HA 0.546 5.104 4.470 0.147 0.000 0.281 84 S C 0.384 174.949 174.600 -0.059 0.000 1.333 84 S CA -0.430 57.744 58.200 -0.042 0.000 1.052 84 S CB 0.642 63.822 63.200 -0.033 0.000 0.884 84 S HN 0.723 nan 8.310 nan 0.000 0.506 85 A N 3.522 126.304 122.820 -0.064 0.000 2.401 85 A HA 0.438 4.846 4.320 0.147 0.000 0.259 85 A C 1.153 178.690 177.584 -0.079 0.000 1.103 85 A CA -0.004 51.987 52.037 -0.076 0.000 0.789 85 A CB 0.477 19.445 19.000 -0.053 0.000 1.035 85 A HN 0.924 nan 8.150 nan 0.000 0.491 86 S N 1.446 117.075 115.700 -0.119 0.000 2.452 86 S HA 0.175 4.733 4.470 0.147 0.000 0.225 86 S C 0.615 175.158 174.600 -0.095 0.000 1.057 86 S CA 0.712 58.845 58.200 -0.112 0.000 0.949 86 S CB -0.134 62.972 63.200 -0.157 0.000 0.836 86 S HN 0.695 nan 8.310 nan 0.000 0.518 87 K N 1.027 121.344 120.400 -0.137 0.000 2.482 87 K HA 0.506 4.914 4.320 0.147 0.000 0.251 87 K C -1.637 174.948 176.600 -0.024 0.000 0.936 87 K CA -0.342 55.901 56.287 -0.074 0.000 0.791 87 K CB 2.132 34.569 32.500 -0.104 0.000 1.213 87 K HN -0.041 nan 8.250 nan 0.000 0.428 88 S N 2.930 118.678 115.700 0.079 0.000 2.542 88 S HA 0.385 4.943 4.470 0.147 0.000 0.245 88 S C -0.372 174.324 174.600 0.160 0.000 1.325 88 S CA -0.656 57.638 58.200 0.157 0.000 1.176 88 S CB -0.040 63.320 63.200 0.267 0.000 1.045 88 S HN 0.408 nan 8.310 nan 0.000 0.481 89 I N 2.857 123.535 120.570 0.180 0.000 2.297 89 I HA 0.289 4.547 4.170 0.147 0.000 0.291 89 I C 0.205 176.461 176.117 0.232 0.000 1.033 89 I CA -0.590 60.824 61.300 0.189 0.000 1.253 89 I CB 1.068 39.208 38.000 0.233 0.000 1.396 89 I HN 0.282 nan 8.210 nan 0.000 0.476 90 V N 6.835 126.820 119.914 0.117 0.000 2.546 90 V HA 0.184 4.392 4.120 0.147 0.000 0.284 90 V C 0.523 176.701 176.094 0.139 0.000 1.050 90 V CA -0.378 61.973 62.300 0.086 0.000 0.981 90 V CB 1.007 32.788 31.823 -0.071 0.000 0.990 90 V HN 0.675 nan 8.190 nan 0.000 0.474 91 H N 8.009 127.075 119.070 -0.005 0.000 3.192 91 H HA 0.030 4.674 4.556 0.148 0.000 0.295 91 H C -1.749 173.519 175.328 -0.099 0.000 0.943 91 H CA -0.201 55.689 56.048 -0.264 0.000 1.416 91 H CB 1.358 30.850 29.762 -0.450 0.000 1.434 91 H HN 0.580 nan 8.280 nan 0.000 0.565 92 P HA -0.138 nan 4.420 nan 0.000 0.217 92 P C 0.976 178.323 177.300 0.078 0.000 1.151 92 P CA 1.551 64.606 63.100 -0.075 0.000 0.849 92 P CB 0.293 31.899 31.700 -0.157 0.000 0.787 93 S N -2.987 112.885 115.700 0.286 0.000 2.605 93 S HA 0.031 4.588 4.470 0.147 0.000 0.217 93 S C 0.349 175.054 174.600 0.175 0.000 0.958 93 S CA -0.483 57.849 58.200 0.221 0.000 0.919 93 S CB -0.911 62.413 63.200 0.206 0.000 0.780 93 S HN 0.129 nan 8.310 nan 0.000 0.507 94 Y N 3.918 124.266 120.300 0.080 0.000 2.810 94 Y HA 0.121 4.759 4.550 0.146 0.000 0.332 94 Y C 0.163 176.062 175.900 -0.001 0.000 1.243 94 Y CA -0.379 57.729 58.100 0.014 0.000 1.537 94 Y CB 0.100 38.575 38.460 0.025 0.000 1.265 94 Y HN 0.033 nan 8.280 nan 0.000 0.572 95 N N 3.646 122.032 118.700 -0.523 0.000 2.617 95 N HA 0.072 4.900 4.740 0.147 0.000 0.263 95 N C 0.409 175.472 175.510 -0.746 0.000 1.074 95 N CA 0.318 53.055 53.050 -0.522 0.000 0.841 95 N CB 0.964 39.306 38.487 -0.242 0.000 1.221 95 N HN 0.733 nan 8.380 nan 0.000 0.529 96 S N 2.991 118.103 115.700 -0.980 0.000 2.402 96 S HA -0.169 4.389 4.470 0.147 0.000 0.233 96 S C 1.340 175.755 174.600 -0.308 0.000 1.030 96 S CA 0.913 58.743 58.200 -0.616 0.000 1.003 96 S CB -0.071 62.944 63.200 -0.309 0.000 0.813 96 S HN 0.506 nan 8.310 nan 0.000 0.477 97 N N 2.231 120.767 118.700 -0.274 0.000 2.051 97 N HA -0.068 4.759 4.740 0.147 0.000 0.192 97 N C 2.055 177.423 175.510 -0.238 0.000 1.049 97 N CA 2.252 55.178 53.050 -0.207 0.000 0.845 97 N CB -1.357 37.032 38.487 -0.164 0.000 1.031 97 N HN 0.806 nan 8.380 nan 0.000 0.425 98 T N -0.262 114.153 114.554 -0.232 0.000 3.163 98 T HA 0.161 4.599 4.350 0.147 0.000 0.260 98 T C 1.180 175.706 174.700 -0.291 0.000 1.156 98 T CA 0.195 62.152 62.100 -0.238 0.000 1.072 98 T CB -0.445 68.325 68.868 -0.163 0.000 0.937 98 T HN 0.340 nan 8.240 nan 0.000 0.528 99 L N -1.668 119.389 121.223 -0.275 0.000 4.696 99 L HA -0.185 4.243 4.340 0.147 0.000 0.425 99 L C 0.339 177.195 176.870 -0.024 0.000 1.115 99 L CA 0.375 55.081 54.840 -0.223 0.000 0.996 99 L CB -2.702 38.948 42.059 -0.682 0.000 2.077 99 L HN 0.319 nan 8.230 nan 0.000 0.792 100 N N 1.355 120.035 118.700 -0.033 0.000 2.513 100 N HA 0.262 5.089 4.740 0.147 0.000 0.274 100 N C 0.562 176.134 175.510 0.103 0.000 1.189 100 N CA 0.515 53.589 53.050 0.040 0.000 0.975 100 N CB 0.413 38.896 38.487 -0.007 0.000 1.157 100 N HN 0.262 nan 8.380 nan 0.000 0.465 101 N N 0.074 118.818 118.700 0.073 0.000 2.714 101 N HA -0.234 4.594 4.740 0.147 0.000 0.252 101 N C -1.426 174.061 175.510 -0.038 0.000 1.014 101 N CA 0.500 53.498 53.050 -0.086 0.000 0.735 101 N CB -0.874 37.487 38.487 -0.211 0.000 0.924 101 N HN 0.525 nan 8.380 nan 0.000 0.540 102 D N 1.046 121.464 120.400 0.030 0.000 2.608 102 D HA 0.337 5.065 4.640 0.147 0.000 0.224 102 D C -0.443 175.778 176.300 -0.132 0.000 1.123 102 D CA 0.011 54.034 54.000 0.039 0.000 1.030 102 D CB -0.033 40.895 40.800 0.215 0.000 1.093 102 D HN 0.500 nan 8.370 nan 0.000 0.497 103 I N 1.857 122.287 120.570 -0.234 0.000 2.656 103 I HA 0.430 4.688 4.170 0.147 0.000 0.292 103 I C -1.769 174.331 176.117 -0.027 0.000 1.144 103 I CA -0.908 60.279 61.300 -0.188 0.000 1.038 103 I CB 1.714 39.454 38.000 -0.433 0.000 1.244 103 I HN 0.116 nan 8.210 nan 0.000 0.420 104 M N 7.904 127.539 119.600 0.059 0.000 2.446 104 M HA 0.554 5.122 4.480 0.147 0.000 0.294 104 M C -2.202 174.220 176.300 0.204 0.000 1.158 104 M CA -0.629 54.760 55.300 0.150 0.000 0.899 104 M CB 2.190 34.831 32.600 0.068 0.000 1.687 104 M HN 0.541 nan 8.290 nan 0.000 0.455 105 L N 4.964 126.345 121.223 0.264 0.000 2.331 105 L HA 0.665 5.093 4.340 0.147 0.000 0.275 105 L C -1.031 176.001 176.870 0.270 0.000 1.022 105 L CA -0.777 54.225 54.840 0.270 0.000 0.812 105 L CB 2.090 44.286 42.059 0.228 0.000 1.257 105 L HN 0.688 nan 8.230 nan 0.000 0.435 106 I N 2.558 123.274 120.570 0.244 0.000 2.499 106 I HA 0.347 4.605 4.170 0.147 0.000 0.288 106 I C -0.518 175.494 176.117 -0.175 0.000 1.048 106 I CA -0.636 60.697 61.300 0.054 0.000 1.062 106 I CB 2.277 40.295 38.000 0.030 0.000 1.238 106 I HN 0.497 nan 8.210 nan 0.000 0.426 107 K N 6.809 126.902 120.400 -0.511 0.000 2.185 107 K HA 0.611 5.019 4.320 0.147 0.000 0.269 107 K C -1.052 175.261 176.600 -0.479 0.000 0.987 107 K CA -0.598 55.112 56.287 -0.962 0.000 0.865 107 K CB 1.251 32.933 32.500 -1.364 0.000 1.090 107 K HN 0.543 nan 8.250 nan 0.000 0.450 108 L N 4.642 125.630 121.223 -0.392 0.000 2.371 108 L HA 0.212 4.640 4.340 0.147 0.000 0.272 108 L C 1.306 178.060 176.870 -0.193 0.000 1.124 108 L CA -0.306 54.408 54.840 -0.211 0.000 0.816 108 L CB 0.939 42.919 42.059 -0.133 0.000 1.129 108 L HN 0.689 nan 8.230 nan 0.000 0.448 109 K N 0.466 120.790 120.400 -0.126 0.000 2.283 109 K HA -0.040 4.368 4.320 0.147 0.000 0.202 109 K C 0.494 177.048 176.600 -0.076 0.000 1.048 109 K CA 0.652 56.880 56.287 -0.097 0.000 0.948 109 K CB 0.148 32.609 32.500 -0.064 0.000 0.742 109 K HN 0.512 nan 8.250 nan 0.000 0.458 110 S N -0.288 115.371 115.700 -0.067 0.000 2.614 110 S HA 0.505 5.063 4.470 0.147 0.000 0.275 110 S C -1.021 173.557 174.600 -0.037 0.000 1.161 110 S CA -0.875 57.299 58.200 -0.043 0.000 0.969 110 S CB 1.360 64.546 63.200 -0.024 0.000 1.059 110 S HN 0.238 nan 8.310 nan 0.000 0.482 111 A N 3.267 126.071 122.820 -0.026 0.000 2.586 111 A HA 0.531 4.939 4.320 0.147 0.000 0.231 111 A C 0.758 178.343 177.584 0.003 0.000 1.055 111 A CA 0.537 52.569 52.037 -0.008 0.000 0.756 111 A CB -0.369 18.635 19.000 0.007 0.000 0.988 111 A HN 1.519 nan 8.150 nan 0.000 0.509 112 A N 1.825 124.654 122.820 0.015 0.000 2.306 112 A HA 0.597 5.005 4.320 0.147 0.000 0.314 112 A C 0.647 178.247 177.584 0.026 0.000 1.164 112 A CA 0.112 52.163 52.037 0.023 0.000 0.822 112 A CB 0.278 19.299 19.000 0.036 0.000 1.130 112 A HN 1.896 nan 8.150 nan 0.000 0.496 113 S N 2.687 118.400 115.700 0.021 0.000 2.414 113 S HA 0.396 4.954 4.470 0.147 0.000 0.290 113 S C -0.223 174.392 174.600 0.026 0.000 1.160 113 S CA -0.421 57.790 58.200 0.019 0.000 1.069 113 S CB -0.450 62.757 63.200 0.011 0.000 1.012 113 S HN 0.497 nan 8.310 nan 0.000 0.510 114 L N 4.658 125.899 121.223 0.030 0.000 2.385 114 L HA 0.287 4.715 4.340 0.147 0.000 0.281 114 L C 0.570 177.458 176.870 0.030 0.000 1.106 114 L CA -0.426 54.435 54.840 0.036 0.000 0.856 114 L CB -0.580 41.503 42.059 0.041 0.000 1.186 114 L HN 0.839 nan 8.230 nan 0.000 0.453 115 N N 0.279 118.997 118.700 0.030 0.000 3.427 115 N HA 0.275 5.103 4.740 0.147 0.000 0.364 115 N C 0.682 176.208 175.510 0.027 0.000 1.538 115 N CA -0.196 52.868 53.050 0.024 0.000 0.662 115 N CB 0.173 38.671 38.487 0.018 0.000 1.881 115 N HN 0.258 nan 8.380 nan 0.000 0.634 116 S N -1.601 114.112 115.700 0.022 0.000 2.446 116 S HA 0.152 4.710 4.470 0.147 0.000 0.225 116 S C 1.581 176.193 174.600 0.020 0.000 1.016 116 S CA 0.237 58.450 58.200 0.022 0.000 0.943 116 S CB -0.165 63.045 63.200 0.016 0.000 0.786 116 S HN 0.352 nan 8.310 nan 0.000 0.508 117 R N 0.733 121.244 120.500 0.018 0.000 2.173 117 R HA 0.392 4.820 4.340 0.147 0.000 0.208 117 R C -0.252 176.062 176.300 0.023 0.000 1.035 117 R CA 0.326 56.435 56.100 0.016 0.000 1.004 117 R CB -0.012 30.297 30.300 0.016 0.000 0.917 117 R HN 0.342 nan 8.270 nan 0.000 0.462 118 V N 0.550 120.484 119.914 0.034 0.000 2.376 118 V HA 0.773 4.981 4.120 0.147 0.000 0.287 118 V C -0.695 175.436 176.094 0.061 0.000 1.015 118 V CA -0.761 61.569 62.300 0.050 0.000 0.834 118 V CB 1.265 33.118 31.823 0.050 0.000 1.001 118 V HN 0.218 nan 8.190 nan 0.000 0.428 119 A N 3.605 126.476 122.820 0.085 0.000 2.566 119 A HA 0.904 5.312 4.320 0.147 0.000 0.292 119 A C -0.359 177.316 177.584 0.151 0.000 1.112 119 A CA -0.540 51.559 52.037 0.103 0.000 0.707 119 A CB 2.039 21.099 19.000 0.101 0.000 1.302 119 A HN 0.570 nan 8.150 nan 0.000 0.409 120 S N -0.375 115.399 115.700 0.123 0.000 2.672 120 S HA 0.620 5.178 4.470 0.147 0.000 0.276 120 S C -0.460 174.191 174.600 0.085 0.000 1.207 120 S CA -0.201 58.068 58.200 0.114 0.000 1.002 120 S CB 1.122 64.367 63.200 0.075 0.000 0.998 120 S HN 0.767 nan 8.310 nan 0.000 0.542 121 I N 1.630 122.198 120.570 -0.004 0.000 2.404 121 I HA 0.381 4.639 4.170 0.147 0.000 0.293 121 I C 0.135 176.189 176.117 -0.105 0.000 0.992 121 I CA -0.215 60.987 61.300 -0.165 0.000 1.149 121 I CB 1.637 39.309 38.000 -0.546 0.000 1.315 121 I HN 0.547 nan 8.210 nan 0.000 0.446 122 S N 7.006 122.653 115.700 -0.088 0.000 2.549 122 S HA 0.326 4.884 4.470 0.147 0.000 0.286 122 S C 0.016 174.580 174.600 -0.059 0.000 1.314 122 S CA -0.412 57.755 58.200 -0.055 0.000 1.062 122 S CB -0.029 63.146 63.200 -0.041 0.000 0.865 122 S HN 0.566 nan 8.310 nan 0.000 0.498 123 L N 6.571 127.774 121.223 -0.034 0.000 2.439 123 L HA 0.367 4.795 4.340 0.147 0.000 0.269 123 L C -1.733 175.128 176.870 -0.015 0.000 1.179 123 L CA -1.793 53.037 54.840 -0.017 0.000 0.828 123 L CB 0.467 42.523 42.059 -0.005 0.000 1.106 123 L HN 0.566 nan 8.230 nan 0.000 0.467 124 P HA 0.107 nan 4.420 nan 0.000 0.293 124 P C -0.550 176.749 177.300 -0.001 0.000 1.300 124 P CA -0.294 62.800 63.100 -0.010 0.000 0.792 124 P CB 1.475 33.169 31.700 -0.010 0.000 0.925 128 c N 4.159 122.727 118.600 -0.052 0.000 2.653 128 c HA 0.656 5.314 4.570 0.147 0.000 0.421 128 c C 1.538 175.561 174.090 -0.112 0.000 1.334 128 c CA 0.016 56.294 56.329 -0.085 0.000 1.885 128 c CB -0.826 41.635 42.510 -0.081 0.000 2.645 128 c HN 0.956 nan 8.230 nan 0.000 0.601 129 A N 3.889 126.610 122.820 -0.166 0.000 2.386 129 A HA 0.542 4.950 4.320 0.147 0.000 0.248 129 A C 0.634 178.114 177.584 -0.172 0.000 1.082 129 A CA -0.020 51.918 52.037 -0.165 0.000 0.789 129 A CB 0.245 19.126 19.000 -0.200 0.000 1.025 129 A HN 1.090 nan 8.150 nan 0.000 0.490 133 G N 0.133 108.911 108.800 -0.037 0.000 2.254 133 G HA2 -0.067 3.981 3.960 0.147 0.000 0.225 133 G HA3 -0.067 3.981 3.960 0.147 0.000 0.225 133 G C 0.539 175.422 174.900 -0.029 0.000 1.003 133 G CA 0.538 45.623 45.100 -0.025 0.000 0.622 133 G HN 1.699 nan 8.290 nan 0.000 0.507 134 T N 3.149 117.673 114.554 -0.049 0.000 2.928 134 T HA 0.422 4.860 4.350 0.147 0.000 0.305 134 T C 0.302 174.978 174.700 -0.040 0.000 1.035 134 T CA 0.264 62.335 62.100 -0.049 0.000 1.145 134 T CB 1.272 70.093 68.868 -0.077 0.000 0.963 134 T HN 0.253 nan 8.240 nan 0.000 0.545 135 Q N 1.384 121.171 119.800 -0.021 0.000 2.288 135 Q HA 0.359 4.787 4.340 0.147 0.000 0.254 135 Q C -0.523 175.470 176.000 -0.012 0.000 0.932 135 Q CA -0.087 55.712 55.803 -0.006 0.000 0.902 135 Q CB 0.992 29.740 28.738 0.016 0.000 1.203 135 Q HN 0.763 nan 8.270 nan 0.000 0.415 136 c N 2.073 120.665 118.600 -0.013 0.000 2.971 136 c HA 0.597 5.254 4.570 0.147 0.000 0.310 136 c C -0.571 173.521 174.090 0.002 0.000 1.285 136 c CA -0.925 55.392 56.329 -0.019 0.000 1.593 136 c CB 1.418 43.895 42.510 -0.054 0.000 2.076 136 c HN 0.755 nan 8.230 nan 0.000 0.472 137 L N 3.378 124.607 121.223 0.012 0.000 2.276 137 L HA 0.648 5.076 4.340 0.147 0.000 0.286 137 L C -0.738 176.131 176.870 -0.002 0.000 1.024 137 L CA 0.060 54.919 54.840 0.032 0.000 0.826 137 L CB 0.239 42.345 42.059 0.078 0.000 1.211 137 L HN 0.467 nan 8.230 nan 0.000 0.422 138 I N 3.342 123.892 120.570 -0.033 0.000 2.392 138 I HA 0.480 4.738 4.170 0.147 0.000 0.295 138 I C 0.174 176.250 176.117 -0.068 0.000 0.985 138 I CA -0.327 60.942 61.300 -0.051 0.000 1.221 138 I CB 1.338 39.309 38.000 -0.047 0.000 1.366 138 I HN 0.586 nan 8.210 nan 0.000 0.467 139 S N 2.960 118.617 115.700 -0.071 0.000 2.570 139 S HA 0.963 5.521 4.470 0.147 0.000 0.286 139 S C -0.429 174.053 174.600 -0.197 0.000 1.099 139 S CA -0.289 57.803 58.200 -0.180 0.000 0.913 139 S CB 2.135 65.210 63.200 -0.208 0.000 1.085 139 S HN 1.122 nan 8.310 nan 0.000 0.480 140 G N 1.519 110.103 108.800 -0.359 0.000 2.340 140 G HA2 0.294 4.342 3.960 0.147 0.000 0.298 140 G HA3 0.294 4.342 3.960 0.147 0.000 0.298 140 G C -1.152 173.538 174.900 -0.349 0.000 1.498 140 G CA -0.700 44.222 45.100 -0.297 0.000 0.847 140 G HN 0.643 nan 8.290 nan 0.000 0.594 141 W N 1.397 122.690 121.300 -0.012 0.000 3.151 141 W HA 0.408 5.161 4.660 0.155 0.000 0.424 141 W C 0.975 177.565 176.519 0.119 0.000 1.012 141 W CA -0.111 57.196 57.345 -0.062 0.000 2.018 141 W CB 0.917 30.149 29.460 -0.380 0.000 1.087 141 W HN 0.801 nan 8.180 nan 0.000 0.740 142 G N 1.023 110.021 108.800 0.330 0.000 2.588 142 G HA2 -0.016 4.032 3.960 0.147 0.000 0.281 142 G HA3 -0.016 4.032 3.960 0.147 0.000 0.281 142 G C -0.020 175.076 174.900 0.327 0.000 1.236 142 G CA -0.520 44.833 45.100 0.421 0.000 0.969 142 G HN -0.044 nan 8.290 nan 0.000 0.504 143 N N -0.635 118.217 118.700 0.253 0.000 2.357 143 N HA -0.029 4.799 4.740 0.147 0.000 0.257 143 N C 1.345 176.812 175.510 -0.071 0.000 1.250 143 N CA 0.824 53.740 53.050 -0.223 0.000 0.862 143 N CB 0.867 39.175 38.487 -0.298 0.000 1.066 143 N HN 0.478 nan 8.380 nan 0.000 0.468 144 T N -0.354 114.138 114.554 -0.104 0.000 3.134 144 T HA 0.263 4.701 4.350 0.147 0.000 0.260 144 T C 0.057 174.733 174.700 -0.041 0.000 1.027 144 T CA -0.056 62.018 62.100 -0.043 0.000 0.913 144 T CB -0.087 68.764 68.868 -0.027 0.000 1.046 144 T HN 0.421 nan 8.240 nan 0.000 0.553 145 K N 0.486 120.847 120.400 -0.064 0.000 2.375 145 K HA 0.623 5.031 4.320 0.147 0.000 0.249 145 K C 0.282 176.867 176.600 -0.025 0.000 0.942 145 K CA -0.800 55.462 56.287 -0.042 0.000 0.806 145 K CB 2.213 34.679 32.500 -0.056 0.000 1.227 145 K HN -0.119 nan 8.250 nan 0.000 0.430 146 S N 0.665 116.361 115.700 -0.006 0.000 2.436 146 S HA -0.063 4.495 4.470 0.147 0.000 0.208 146 S C 0.542 175.145 174.600 0.004 0.000 1.063 146 S CA 0.666 58.871 58.200 0.008 0.000 1.120 146 S CB -0.040 63.168 63.200 0.013 0.000 1.053 146 S HN 0.581 nan 8.310 nan 0.000 0.407 147 S N 0.678 116.381 115.700 0.004 0.000 2.545 147 S HA 0.577 5.135 4.470 0.147 0.000 0.275 147 S C 0.419 175.015 174.600 -0.007 0.000 1.299 147 S CA 0.120 58.323 58.200 0.005 0.000 1.048 147 S CB 0.718 63.922 63.200 0.007 0.000 0.938 147 S HN 0.925 nan 8.310 nan 0.000 0.496 148 G N 1.831 110.627 108.800 -0.007 0.000 2.603 148 G HA2 0.101 4.149 3.960 0.147 0.000 0.686 148 G HA3 0.101 4.149 3.960 0.147 0.000 0.686 148 G C -0.576 174.293 174.900 -0.052 0.000 1.286 148 G CA -0.538 44.550 45.100 -0.020 0.000 0.871 148 G HN 1.171 nan 8.290 nan 0.000 0.568 149 T N -2.691 111.817 114.554 -0.077 0.000 2.965 149 T HA 0.730 5.168 4.350 0.147 0.000 0.306 149 T C -0.404 174.132 174.700 -0.272 0.000 0.991 149 T CA 0.278 62.261 62.100 -0.194 0.000 1.001 149 T CB 1.690 70.524 68.868 -0.056 0.000 0.984 149 T HN 2.014 nan 8.240 nan 0.000 0.446 150 S N 3.190 118.628 115.700 -0.437 0.000 2.721 150 S HA 0.510 5.068 4.470 0.147 0.000 0.264 150 S C -1.302 173.076 174.600 -0.369 0.000 1.161 150 S CA -0.708 57.317 58.200 -0.293 0.000 1.113 150 S CB 0.143 63.268 63.200 -0.124 0.000 1.079 150 S HN 0.599 nan 8.310 nan 0.000 0.479 151 Y N 4.818 125.159 120.300 0.068 0.000 2.316 151 Y HA 0.441 5.079 4.550 0.146 0.000 0.331 151 Y C -1.415 174.534 175.900 0.082 0.000 1.083 151 Y CA -1.685 56.468 58.100 0.088 0.000 1.206 151 Y CB 0.439 38.962 38.460 0.104 0.000 1.195 151 Y HN 0.484 nan 8.280 nan 0.000 0.497 152 P HA 0.162 nan 4.420 nan 0.000 0.279 152 P C -0.491 176.933 177.300 0.206 0.000 1.252 152 P CA -0.334 62.868 63.100 0.170 0.000 0.811 152 P CB 1.823 33.604 31.700 0.135 0.000 1.035 153 D N -0.216 120.276 120.400 0.155 0.000 2.137 153 D HA -0.014 4.714 4.640 0.147 0.000 0.202 153 D C 0.899 177.324 176.300 0.207 0.000 0.970 153 D CA 1.111 55.185 54.000 0.125 0.000 0.837 153 D CB -0.071 40.778 40.800 0.082 0.000 0.981 153 D HN 0.298 nan 8.370 nan 0.000 0.475 154 V N -1.067 118.995 119.914 0.246 0.000 2.994 154 V HA 0.438 4.645 4.120 0.147 0.000 0.318 154 V C -0.021 176.186 176.094 0.187 0.000 1.085 154 V CA -1.359 61.124 62.300 0.306 0.000 0.998 154 V CB 1.832 33.741 31.823 0.143 0.000 1.063 154 V HN -0.116 nan 8.190 nan 0.000 0.447 155 L N 3.226 124.444 121.223 -0.009 0.000 2.559 155 L HA 0.296 4.724 4.340 0.147 0.000 0.274 155 L C 0.360 176.990 176.870 -0.401 0.000 1.205 155 L CA 0.881 55.332 54.840 -0.649 0.000 0.907 155 L CB -0.326 41.330 42.059 -0.671 0.000 1.153 155 L HN 0.726 nan 8.230 nan 0.000 0.490 156 K N 3.913 124.052 120.400 -0.434 0.000 2.123 156 K HA 0.464 4.872 4.320 0.147 0.000 0.259 156 K C -0.805 175.545 176.600 -0.416 0.000 0.960 156 K CA -0.418 55.672 56.287 -0.329 0.000 0.872 156 K CB 1.591 33.968 32.500 -0.206 0.000 1.079 156 K HN 0.613 nan 8.250 nan 0.000 0.440 157 c N 1.667 119.919 118.600 -0.580 0.000 2.719 157 c HA 0.759 5.417 4.570 0.147 0.000 0.327 157 c C -0.945 172.805 174.090 -0.566 0.000 1.238 157 c CA -0.763 55.166 56.329 -0.667 0.000 1.727 157 c CB 1.301 43.226 42.510 -0.974 0.000 2.256 157 c HN 0.795 nan 8.230 nan 0.000 0.489 158 L N 2.381 123.464 121.223 -0.234 0.000 2.641 158 L HA 0.465 4.893 4.340 0.147 0.000 0.261 158 L C -1.486 175.454 176.870 0.115 0.000 0.926 158 L CA -0.182 54.676 54.840 0.029 0.000 0.917 158 L CB 1.174 43.254 42.059 0.035 0.000 1.361 158 L HN 0.471 nan 8.230 nan 0.000 0.417 159 K N 3.999 124.532 120.400 0.222 0.000 2.211 159 K HA 0.888 5.296 4.320 0.147 0.000 0.275 159 K C -0.737 175.968 176.600 0.175 0.000 1.024 159 K CA -0.218 56.172 56.287 0.172 0.000 0.887 159 K CB 1.733 34.341 32.500 0.180 0.000 1.084 159 K HN 0.760 nan 8.250 nan 0.000 0.463 160 A N 4.722 127.578 122.820 0.061 0.000 2.549 160 A HA 0.668 5.076 4.320 0.147 0.000 0.297 160 A C -2.787 174.729 177.584 -0.113 0.000 1.061 160 A CA -1.385 50.606 52.037 -0.076 0.000 0.690 160 A CB 2.067 20.983 19.000 -0.141 0.000 1.287 160 A HN 0.399 nan 8.150 nan 0.000 0.402 161 P HA 0.510 nan 4.420 nan 0.000 0.287 161 P C -0.661 176.595 177.300 -0.074 0.000 1.270 161 P CA -0.452 62.587 63.100 -0.101 0.000 0.844 161 P CB 1.119 32.774 31.700 -0.075 0.000 1.068 162 I N 2.317 122.867 120.570 -0.033 0.000 2.533 162 I HA 0.080 4.338 4.170 0.147 0.000 0.284 162 I C 0.909 177.038 176.117 0.018 0.000 1.109 162 I CA -0.146 61.165 61.300 0.018 0.000 1.412 162 I CB 0.051 37.979 38.000 -0.121 0.000 1.396 162 I HN 0.103 nan 8.210 nan 0.000 0.543 163 L N 5.496 126.766 121.223 0.078 0.000 2.439 163 L HA 0.318 4.746 4.340 0.147 0.000 0.259 163 L C 0.779 177.686 176.870 0.061 0.000 1.129 163 L CA -0.599 54.272 54.840 0.052 0.000 0.803 163 L CB 1.246 43.339 42.059 0.057 0.000 1.161 163 L HN 0.649 nan 8.230 nan 0.000 0.462 164 S N -1.209 114.516 115.700 0.041 0.000 2.585 164 S HA -0.032 4.526 4.470 0.147 0.000 0.273 164 S C 0.558 175.193 174.600 0.060 0.000 1.339 164 S CA -0.495 57.727 58.200 0.038 0.000 1.028 164 S CB 1.255 64.470 63.200 0.025 0.000 0.906 164 S HN 0.719 nan 8.310 nan 0.000 0.528 165 D N 1.530 121.964 120.400 0.056 0.000 2.182 165 D HA -0.157 4.571 4.640 0.147 0.000 0.201 165 D C 2.129 178.469 176.300 0.067 0.000 0.986 165 D CA 1.894 55.937 54.000 0.072 0.000 0.847 165 D CB -0.273 40.561 40.800 0.058 0.000 0.942 165 D HN 0.673 nan 8.370 nan 0.000 0.467 166 S N -1.310 114.420 115.700 0.049 0.000 2.406 166 S HA -0.072 4.486 4.470 0.147 0.000 0.228 166 S C 2.072 176.698 174.600 0.044 0.000 1.020 166 S CA 1.073 59.299 58.200 0.043 0.000 0.965 166 S CB -0.249 62.970 63.200 0.031 0.000 0.798 166 S HN 0.138 nan 8.310 nan 0.000 0.488 167 S N 0.893 116.619 115.700 0.043 0.000 2.362 167 S HA -0.060 4.498 4.470 0.147 0.000 0.221 167 S C 2.159 176.789 174.600 0.049 0.000 1.032 167 S CA 0.748 58.970 58.200 0.036 0.000 0.973 167 S CB -1.068 62.151 63.200 0.032 0.000 0.849 167 S HN 0.731 nan 8.310 nan 0.000 0.465 168 c N 2.544 121.193 118.600 0.081 0.000 2.388 168 c HA -0.132 4.526 4.570 0.147 0.000 0.277 168 c C 2.531 176.720 174.090 0.164 0.000 1.210 168 c CA 1.272 57.680 56.329 0.131 0.000 1.743 168 c CB -1.118 41.477 42.510 0.141 0.000 2.047 168 c HN 0.544 nan 8.230 nan 0.000 0.458 169 K N 0.093 120.573 120.400 0.133 0.000 2.280 169 K HA -0.117 4.291 4.320 0.147 0.000 0.202 169 K C 2.328 178.986 176.600 0.096 0.000 1.047 169 K CA 1.371 57.740 56.287 0.137 0.000 0.942 169 K CB -0.261 32.300 32.500 0.103 0.000 0.739 169 K HN 0.532 nan 8.250 nan 0.000 0.457 170 S N 0.512 116.244 115.700 0.054 0.000 2.387 170 S HA -0.067 4.491 4.470 0.147 0.000 0.226 170 S C 1.985 176.567 174.600 -0.031 0.000 1.026 170 S CA 1.036 59.246 58.200 0.016 0.000 0.972 170 S CB -0.043 63.161 63.200 0.007 0.000 0.814 170 S HN 0.379 nan 8.310 nan 0.000 0.477 171 A N -0.429 122.343 122.820 -0.080 0.000 1.929 171 A HA 0.186 4.594 4.320 0.147 0.000 0.216 171 A C 0.339 177.653 177.584 -0.450 0.000 1.176 171 A CA 0.757 52.610 52.037 -0.307 0.000 0.628 171 A CB -0.319 18.426 19.000 -0.426 0.000 0.816 171 A HN 0.625 nan 8.150 nan 0.000 0.444 172 Y N 0.409 120.755 120.300 0.076 0.000 2.658 172 Y HA 0.293 4.927 4.550 0.141 0.000 0.362 172 Y C -2.534 173.432 175.900 0.110 0.000 1.017 172 Y CA -3.313 54.866 58.100 0.131 0.000 1.134 172 Y CB 0.458 39.063 38.460 0.242 0.000 1.144 172 Y HN 0.160 nan 8.280 nan 0.000 0.655 173 P HA 0.037 nan 4.420 nan 0.000 0.264 173 P C 1.030 178.402 177.300 0.119 0.000 1.193 173 P CA 1.412 64.583 63.100 0.117 0.000 0.763 173 P CB 1.285 33.026 31.700 0.068 0.000 0.810 174 G N 3.184 112.043 108.800 0.098 0.000 2.189 174 G HA2 -0.311 3.737 3.960 0.147 0.000 0.267 174 G HA3 -0.311 3.737 3.960 0.147 0.000 0.267 174 G C 0.762 175.704 174.900 0.071 0.000 0.975 174 G CA 0.339 45.481 45.100 0.070 0.000 0.644 174 G HN 0.597 nan 8.290 nan 0.000 0.537 175 Q N -0.851 119.027 119.800 0.130 0.000 2.246 175 Q HA 0.321 4.748 4.340 0.147 0.000 0.222 175 Q C 0.415 176.526 176.000 0.186 0.000 0.851 175 Q CA -0.133 55.735 55.803 0.109 0.000 0.945 175 Q CB 0.819 29.639 28.738 0.135 0.000 1.122 175 Q HN 0.509 nan 8.270 nan 0.000 0.508 176 I N 2.211 122.901 120.570 0.200 0.000 2.321 176 I HA 0.189 4.447 4.170 0.147 0.000 0.291 176 I C 0.809 177.005 176.117 0.132 0.000 0.998 176 I CA -0.061 61.357 61.300 0.198 0.000 1.227 176 I CB 0.732 38.846 38.000 0.189 0.000 1.368 176 I HN 0.004 nan 8.210 nan 0.000 0.466 177 T N 1.319 115.949 114.554 0.127 0.000 2.893 177 T HA 0.306 4.744 4.350 0.147 0.000 0.279 177 T C 1.129 175.886 174.700 0.096 0.000 0.991 177 T CA -0.352 61.801 62.100 0.088 0.000 0.950 177 T CB 1.156 70.066 68.868 0.070 0.000 1.223 177 T HN 0.534 nan 8.240 nan 0.000 0.585 178 S N -0.131 115.609 115.700 0.066 0.000 2.607 178 S HA 0.004 4.562 4.470 0.147 0.000 0.224 178 S C 0.985 175.630 174.600 0.074 0.000 0.969 178 S CA -0.122 58.114 58.200 0.059 0.000 0.927 178 S CB -0.565 62.647 63.200 0.020 0.000 0.772 178 S HN 0.667 nan 8.310 nan 0.000 0.533 179 N N 1.631 120.392 118.700 0.101 0.000 2.268 179 N HA 0.319 5.146 4.740 0.147 0.000 0.204 179 N C -0.091 175.569 175.510 0.250 0.000 1.124 179 N CA 0.224 53.373 53.050 0.165 0.000 0.838 179 N CB 0.232 38.834 38.487 0.192 0.000 0.994 179 N HN 0.667 nan 8.380 nan 0.000 0.489 180 M N -0.540 119.191 119.600 0.217 0.000 2.569 180 M HA 0.576 5.144 4.480 0.147 0.000 0.279 180 M C -1.415 175.027 176.300 0.236 0.000 1.253 180 M CA -1.185 54.225 55.300 0.184 0.000 0.867 180 M CB 2.512 35.196 32.600 0.140 0.000 1.727 180 M HN -0.117 nan 8.290 nan 0.000 0.467 181 F N -1.180 118.809 119.950 0.065 0.000 2.631 181 F HA 0.888 5.493 4.527 0.131 0.000 0.308 181 F C -1.396 174.439 175.800 0.058 0.000 1.097 181 F CA -0.990 57.043 58.000 0.056 0.000 0.952 181 F CB 0.813 39.850 39.000 0.062 0.000 1.307 181 F HN 0.751 nan 8.300 nan 0.000 0.450 182 c N 1.175 119.897 118.600 0.202 0.000 2.464 182 c HA 0.983 5.641 4.570 0.147 0.000 0.398 182 c C 1.108 175.363 174.090 0.276 0.000 1.451 182 c CA 0.676 57.067 56.329 0.103 0.000 1.986 182 c CB 0.487 43.052 42.510 0.092 0.000 2.004 182 c HN 1.564 nan 8.230 nan 0.000 0.530 183 G N -0.091 108.567 108.800 -0.236 0.000 2.475 183 G HA2 -0.075 3.973 3.960 0.147 0.000 0.223 183 G HA3 -0.075 3.973 3.960 0.147 0.000 0.223 183 G C -1.529 172.915 174.900 -0.759 0.000 1.201 183 G CA -0.189 44.636 45.100 -0.459 0.000 0.962 183 G HN 0.726 nan 8.290 nan 0.000 0.586 184 Y N -0.035 120.299 120.300 0.057 0.000 2.386 184 Y HA 0.596 5.158 4.550 0.021 0.000 0.334 184 Y C 1.390 177.304 175.900 0.024 0.000 1.002 184 Y CA -0.951 57.172 58.100 0.038 0.000 1.068 184 Y CB 1.641 40.120 38.460 0.033 0.000 1.203 184 Y HN 0.445 nan 8.280 nan 0.000 0.443 185 L N 0.935 122.241 121.223 0.137 0.000 2.127 185 L HA -0.181 4.247 4.340 0.147 0.000 0.211 185 L C 2.249 179.163 176.870 0.074 0.000 1.089 185 L CA 1.662 56.543 54.840 0.069 0.000 0.757 185 L CB 0.012 42.096 42.059 0.042 0.000 0.899 185 L HN 0.807 nan 8.230 nan 0.000 0.434 186 E N -0.142 120.123 120.200 0.107 0.000 1.994 186 E HA -0.142 4.296 4.350 0.147 0.000 0.197 186 E C 1.599 178.236 176.600 0.062 0.000 0.982 186 E CA 1.501 57.941 56.400 0.066 0.000 0.855 186 E CB 0.030 29.758 29.700 0.047 0.000 0.806 186 E HN 0.348 nan 8.360 nan 0.000 0.495 187 G N 0.484 109.311 108.800 0.045 0.000 2.796 187 G HA2 -0.129 3.919 3.960 0.147 0.000 0.198 187 G HA3 -0.129 3.919 3.960 0.147 0.000 0.198 187 G C -0.133 174.782 174.900 0.025 0.000 1.062 187 G CA 0.066 45.169 45.100 0.005 0.000 0.752 187 G HN 0.289 nan 8.290 nan 0.000 0.487 188 K N 0.793 121.242 120.400 0.081 0.000 2.378 188 K HA 0.661 5.069 4.320 0.147 0.000 0.252 188 K C -1.490 175.261 176.600 0.251 0.000 0.931 188 K CA -0.606 55.772 56.287 0.153 0.000 0.794 188 K CB 2.652 35.239 32.500 0.146 0.000 1.181 188 K HN 0.275 nan 8.250 nan 0.000 0.425 189 D N -0.235 120.271 120.400 0.176 0.000 2.890 189 D HA 0.059 4.787 4.640 0.147 0.000 0.306 189 D C -1.409 174.963 176.300 0.120 0.000 1.280 189 D CA -0.352 53.741 54.000 0.156 0.000 0.742 189 D CB 1.417 42.295 40.800 0.130 0.000 1.266 189 D HN 0.270 nan 8.370 nan 0.000 0.433 190 S N -0.513 115.263 115.700 0.128 0.000 2.632 190 S HA 0.757 5.315 4.470 0.147 0.000 0.267 190 S C -0.420 174.230 174.600 0.084 0.000 1.276 190 S CA -0.173 58.099 58.200 0.119 0.000 0.998 190 S CB 0.550 63.853 63.200 0.172 0.000 0.953 190 S HN 0.557 nan 8.310 nan 0.000 0.547 191 C N 1.199 120.558 119.300 0.098 0.000 3.316 191 C HA 0.494 5.042 4.460 0.147 0.000 0.360 191 C C -1.491 173.594 174.990 0.157 0.000 1.560 191 C CA -0.622 58.459 59.018 0.105 0.000 1.229 191 C CB 0.827 28.619 27.740 0.086 0.000 1.823 191 C HN 0.928 nan 8.230 nan 0.000 0.440 192 Q N 0.899 120.810 119.800 0.185 0.000 2.262 192 Q HA 0.408 4.836 4.340 0.147 0.000 0.298 192 Q C 0.956 177.162 176.000 0.342 0.000 1.083 192 Q CA 2.012 57.965 55.803 0.249 0.000 0.962 192 Q CB -0.015 28.888 28.738 0.275 0.000 1.104 192 Q HN 1.513 nan 8.270 nan 0.000 0.376 193 G N 2.578 111.544 108.800 0.277 0.000 2.201 193 G HA2 -0.215 3.833 3.960 0.147 0.000 0.212 193 G HA3 -0.215 3.833 3.960 0.147 0.000 0.212 193 G C 0.493 175.588 174.900 0.325 0.000 0.994 193 G CA 0.093 45.373 45.100 0.301 0.000 0.644 193 G HN 0.606 nan 8.290 nan 0.000 0.508 194 D N 0.759 121.309 120.400 0.251 0.000 2.305 194 D HA 0.184 4.912 4.640 0.147 0.000 0.206 194 D C 1.495 177.900 176.300 0.176 0.000 0.974 194 D CA 0.751 54.874 54.000 0.205 0.000 0.871 194 D CB 0.073 40.968 40.800 0.157 0.000 0.947 194 D HN 0.317 nan 8.370 nan 0.000 0.516 195 S N -0.617 115.192 115.700 0.182 0.000 2.631 195 S HA 0.122 4.679 4.470 0.147 0.000 0.311 195 S C 1.577 176.222 174.600 0.074 0.000 1.254 195 S CA 1.142 59.451 58.200 0.182 0.000 1.039 195 S CB 0.416 63.791 63.200 0.292 0.000 0.753 195 S HN 0.526 nan 8.310 nan 0.000 0.494 196 G N 2.470 111.294 108.800 0.040 0.000 2.302 196 G HA2 -0.252 3.796 3.960 0.147 0.000 0.263 196 G HA3 -0.252 3.796 3.960 0.147 0.000 0.263 196 G C 0.548 175.479 174.900 0.052 0.000 0.995 196 G CA 0.463 45.557 45.100 -0.011 0.000 0.622 196 G HN 1.220 nan 8.290 nan 0.000 0.538 197 G N 0.996 109.851 108.800 0.093 0.000 2.684 197 G HA2 0.519 4.567 3.960 0.147 0.000 0.255 197 G HA3 0.519 4.567 3.960 0.147 0.000 0.255 197 G C -1.665 173.300 174.900 0.108 0.000 1.219 197 G CA 0.037 45.200 45.100 0.106 0.000 0.901 197 G HN 0.449 nan 8.290 nan 0.000 0.548 198 P HA 0.376 nan 4.420 nan 0.000 0.282 198 P C -0.923 176.401 177.300 0.040 0.000 1.259 198 P CA -0.506 62.650 63.100 0.094 0.000 0.826 198 P CB 2.052 33.857 31.700 0.176 0.000 1.064 199 V N 2.515 122.423 119.914 -0.010 0.000 2.443 199 V HA 0.135 4.343 4.120 0.147 0.000 0.272 199 V C 0.070 176.140 176.094 -0.040 0.000 1.002 199 V CA -0.616 61.632 62.300 -0.087 0.000 0.840 199 V CB 1.656 33.346 31.823 -0.221 0.000 1.042 199 V HN 0.255 nan 8.190 nan 0.000 0.446 200 V N 3.678 123.573 119.914 -0.031 0.000 2.383 200 V HA 0.413 4.621 4.120 0.147 0.000 0.275 200 V C 0.005 176.080 176.094 -0.033 0.000 1.036 200 V CA -0.253 62.011 62.300 -0.059 0.000 0.889 200 V CB 1.350 33.117 31.823 -0.094 0.000 0.985 200 V HN 0.932 nan 8.190 nan 0.000 0.459 201 c N 2.929 121.500 118.600 -0.048 0.000 2.396 201 c HA 0.561 5.219 4.570 0.147 0.000 0.321 201 c C 0.947 175.012 174.090 -0.043 0.000 1.233 201 c CA -0.810 55.493 56.329 -0.043 0.000 1.440 201 c CB 0.403 42.872 42.510 -0.067 0.000 2.110 201 c HN 0.998 nan 8.230 nan 0.000 0.473 202 S N 1.283 116.967 115.700 -0.026 0.000 3.641 202 S HA -0.112 4.446 4.470 0.147 0.000 0.346 202 S C 1.183 175.769 174.600 -0.024 0.000 1.074 202 S CA 1.637 59.823 58.200 -0.023 0.000 1.026 202 S CB -1.504 61.677 63.200 -0.031 0.000 0.908 202 S HN 2.489 nan 8.310 nan 0.000 0.479 203 G N -0.376 108.411 108.800 -0.022 0.000 2.143 203 G HA2 -0.313 3.735 3.960 0.147 0.000 0.248 203 G HA3 -0.313 3.735 3.960 0.147 0.000 0.248 203 G C -0.118 174.742 174.900 -0.068 0.000 0.991 203 G CA 0.980 46.061 45.100 -0.031 0.000 0.689 203 G HN 0.715 nan 8.290 nan 0.000 0.522 210 Q N 1.252 121.058 119.800 0.010 0.000 2.378 210 Q HA 0.400 4.828 4.340 0.147 0.000 0.205 210 Q C 0.733 176.876 176.000 0.239 0.000 0.954 210 Q CA 0.977 56.811 55.803 0.051 0.000 0.901 210 Q CB 0.971 29.673 28.738 -0.059 0.000 0.981 210 Q HN 0.748 nan 8.270 nan 0.000 0.483 211 G N -0.278 108.660 108.800 0.230 0.000 2.682 211 G HA2 0.655 4.703 3.960 0.147 0.000 0.290 211 G HA3 0.655 4.703 3.960 0.147 0.000 0.290 211 G C -1.458 173.526 174.900 0.141 0.000 1.425 211 G CA -0.673 44.596 45.100 0.283 0.000 0.807 211 G HN 0.035 nan 8.290 nan 0.000 0.482 212 I N 0.468 121.136 120.570 0.164 0.000 2.499 212 I HA 0.261 4.519 4.170 0.147 0.000 0.288 212 I C -0.085 176.197 176.117 0.275 0.000 1.048 212 I CA -1.078 60.319 61.300 0.162 0.000 1.062 212 I CB 2.424 40.485 38.000 0.101 0.000 1.238 212 I HN 0.184 nan 8.210 nan 0.000 0.426 213 V N 4.923 125.020 119.914 0.304 0.000 2.475 213 V HA -0.047 4.161 4.120 0.147 0.000 0.292 213 V C 0.864 177.028 176.094 0.117 0.000 1.003 213 V CA 0.807 63.272 62.300 0.275 0.000 1.120 213 V CB 0.574 32.536 31.823 0.231 0.000 0.937 213 V HN 0.985 nan 8.190 nan 0.000 0.476 214 S N 5.418 121.075 115.700 -0.071 0.000 2.998 214 S HA 0.356 4.914 4.470 0.147 0.000 0.208 214 S C 0.137 174.790 174.600 0.088 0.000 0.876 214 S CA 0.028 58.285 58.200 0.095 0.000 0.836 214 S CB 0.502 63.745 63.200 0.071 0.000 0.817 214 S HN 0.871 nan 8.310 nan 0.000 0.631 215 W N 0.171 121.299 121.300 -0.287 0.000 3.018 215 W HA 0.669 5.425 4.660 0.161 0.000 0.382 215 W C -0.453 175.875 176.519 -0.319 0.000 1.161 215 W CA -0.489 56.690 57.345 -0.277 0.000 1.144 215 W CB 0.400 29.698 29.460 -0.269 0.000 1.499 215 W HN 0.730 nan 8.180 nan 0.000 0.596 216 G N 0.377 109.249 108.800 0.119 0.000 2.358 216 G HA2 0.384 4.432 3.960 0.147 0.000 0.301 216 G HA3 0.384 4.432 3.960 0.147 0.000 0.301 216 G C -1.810 173.225 174.900 0.226 0.000 1.539 216 G CA -0.704 44.356 45.100 -0.065 0.000 0.893 216 G HN 0.524 nan 8.290 nan 0.000 0.636 220 A N -0.046 122.816 122.820 0.070 0.000 2.403 220 A HA -0.163 4.245 4.320 0.147 0.000 0.356 220 A C 1.075 178.695 177.584 0.059 0.000 1.499 220 A CA 2.262 54.343 52.037 0.073 0.000 1.268 220 A CB -1.130 17.905 19.000 0.058 0.000 0.813 220 A HN 0.553 nan 8.150 nan 0.000 0.369 221 Q N -0.175 119.659 119.800 0.056 0.000 2.312 221 Q HA 0.273 4.700 4.340 0.147 0.000 0.236 221 Q C 0.407 176.427 176.000 0.034 0.000 0.965 221 Q CA -0.297 55.531 55.803 0.041 0.000 0.894 221 Q CB 0.629 29.392 28.738 0.042 0.000 1.225 221 Q HN 0.588 nan 8.270 nan 0.000 0.478 222 K N 2.020 122.431 120.400 0.019 0.000 2.368 222 K HA -0.025 4.382 4.320 0.147 0.000 0.282 222 K C -0.269 176.318 176.600 -0.021 0.000 1.035 222 K CA 0.020 56.313 56.287 0.009 0.000 0.973 222 K CB 0.289 32.792 32.500 0.006 0.000 0.957 222 K HN 0.504 nan 8.250 nan 0.000 0.474 223 N N 2.474 121.156 118.700 -0.030 0.000 2.800 223 N HA -0.141 4.687 4.740 0.147 0.000 0.250 223 N C -1.251 174.144 175.510 -0.192 0.000 1.078 223 N CA 0.916 53.912 53.050 -0.089 0.000 0.804 223 N CB -0.523 37.910 38.487 -0.090 0.000 1.135 223 N HN 0.624 nan 8.380 nan 0.000 0.565 224 K N -0.328 120.002 120.400 -0.117 0.000 3.029 224 K HA 0.294 4.702 4.320 0.147 0.000 0.169 224 K C -2.369 174.270 176.600 0.066 0.000 1.090 224 K CA -0.991 55.224 56.287 -0.121 0.000 0.883 224 K CB 2.266 34.757 32.500 -0.014 0.000 1.080 224 K HN 0.141 nan 8.250 nan 0.000 0.613 225 P HA 0.099 nan 4.420 nan 0.000 0.277 225 P C 0.377 177.687 177.300 0.017 0.000 1.276 225 P CA -0.169 62.975 63.100 0.074 0.000 0.788 225 P CB 0.795 32.528 31.700 0.054 0.000 1.114 226 G N -0.771 107.988 108.800 -0.069 0.000 2.432 226 G HA2 0.432 4.480 3.960 0.147 0.000 0.257 226 G HA3 0.432 4.480 3.960 0.147 0.000 0.257 226 G C -0.624 173.829 174.900 -0.744 0.000 1.238 226 G CA -0.392 44.462 45.100 -0.410 0.000 0.838 226 G HN 0.314 nan 8.290 nan 0.000 0.547 227 V N 2.355 121.518 119.914 -1.253 0.000 2.417 227 V HA 0.429 4.637 4.120 0.147 0.000 0.291 227 V C -0.898 174.387 176.094 -1.348 0.000 1.024 227 V CA -0.625 60.882 62.300 -1.322 0.000 0.861 227 V CB 0.675 31.200 31.823 -2.165 0.000 0.985 227 V HN 0.636 nan 8.190 nan 0.000 0.436 228 Y N 0.935 120.784 120.300 -0.751 0.000 2.524 228 Y HA 0.490 5.129 4.550 0.149 0.000 0.344 228 Y C 0.891 176.531 175.900 -0.432 0.000 1.012 228 Y CA -0.912 56.804 58.100 -0.639 0.000 1.068 228 Y CB 1.699 39.597 38.460 -0.937 0.000 1.249 228 Y HN 0.518 nan 8.280 nan 0.000 0.468 229 T N 2.292 116.842 114.554 -0.006 0.000 2.853 229 T HA 0.052 4.490 4.350 0.147 0.000 0.298 229 T C 0.075 174.937 174.700 0.270 0.000 0.978 229 T CA -0.452 61.715 62.100 0.111 0.000 1.152 229 T CB 0.107 69.004 68.868 0.049 0.000 0.914 229 T HN 0.378 nan 8.240 nan 0.000 0.539 230 K N 4.026 124.677 120.400 0.418 0.000 2.127 230 K HA 0.189 4.597 4.320 0.147 0.000 0.261 230 K C 1.143 178.027 176.600 0.473 0.000 1.129 230 K CA -0.317 56.283 56.287 0.523 0.000 0.993 230 K CB -0.250 32.499 32.500 0.415 0.000 1.410 230 K HN 0.401 nan 8.250 nan 0.000 0.380 231 V N 2.843 123.004 119.914 0.411 0.000 2.380 231 V HA -0.397 3.811 4.120 0.147 0.000 0.251 231 V C 2.354 178.623 176.094 0.290 0.000 1.063 231 V CA 2.056 64.576 62.300 0.367 0.000 1.055 231 V CB -1.069 30.892 31.823 0.229 0.000 0.657 231 V HN 0.987 nan 8.190 nan 0.000 0.455 232 c N 0.093 118.794 118.600 0.169 0.000 2.410 232 c HA -0.141 4.517 4.570 0.147 0.000 0.281 232 c C 2.198 176.312 174.090 0.040 0.000 1.318 232 c CA 1.151 57.527 56.329 0.078 0.000 1.776 232 c CB -2.109 40.410 42.510 0.015 0.000 1.942 232 c HN 0.662 nan 8.230 nan 0.000 0.508 233 N N -0.709 117.983 118.700 -0.014 0.000 2.409 233 N HA 0.020 4.848 4.740 0.147 0.000 0.179 233 N C 1.019 176.368 175.510 -0.269 0.000 1.032 233 N CA 1.089 54.017 53.050 -0.204 0.000 0.898 233 N CB -0.159 38.085 38.487 -0.405 0.000 0.971 233 N HN 0.654 nan 8.380 nan 0.000 0.441 234 Y N -0.104 120.275 120.300 0.131 0.000 2.497 234 Y HA 0.115 4.751 4.550 0.144 0.000 0.265 234 Y C 2.085 178.153 175.900 0.279 0.000 1.111 234 Y CA -0.141 58.102 58.100 0.237 0.000 1.288 234 Y CB -0.071 38.551 38.460 0.270 0.000 1.082 234 Y HN -0.159 nan 8.280 nan 0.000 0.536 235 V N -0.639 119.439 119.914 0.273 0.000 2.317 235 V HA -0.381 3.827 4.120 0.147 0.000 0.251 235 V C 2.517 178.684 176.094 0.122 0.000 1.065 235 V CA 2.357 64.757 62.300 0.166 0.000 1.049 235 V CB -0.915 30.962 31.823 0.090 0.000 0.651 235 V HN 0.454 nan 8.190 nan 0.000 0.450 236 S N -1.700 114.076 115.700 0.126 0.000 2.382 236 S HA -0.257 4.301 4.470 0.147 0.000 0.228 236 S C 1.586 176.260 174.600 0.124 0.000 1.027 236 S CA 1.858 60.112 58.200 0.090 0.000 0.991 236 S CB -0.426 62.823 63.200 0.081 0.000 0.823 236 S HN 0.764 nan 8.310 nan 0.000 0.469 237 W N 2.016 123.337 121.300 0.035 0.000 2.409 237 W HA 0.011 4.758 4.660 0.145 0.000 0.299 237 W C 1.590 178.098 176.519 -0.019 0.000 1.203 237 W CA 0.846 58.211 57.345 0.033 0.000 1.298 237 W CB -0.368 29.171 29.460 0.132 0.000 1.127 237 W HN 0.194 nan 8.180 nan 0.000 0.528 238 I N 1.371 121.887 120.570 -0.091 0.000 2.099 238 I HA -0.318 3.940 4.170 0.147 0.000 0.239 238 I C 2.158 178.001 176.117 -0.457 0.000 1.066 238 I CA 1.856 62.931 61.300 -0.376 0.000 1.324 238 I CB -1.706 36.242 38.000 -0.086 0.000 1.037 238 I HN 0.073 nan 8.210 nan 0.000 0.401 239 K N 0.033 120.276 120.400 -0.261 0.000 2.103 239 K HA -0.214 4.193 4.320 0.147 0.000 0.207 239 K C 2.181 178.607 176.600 -0.290 0.000 1.048 239 K CA 1.001 57.136 56.287 -0.253 0.000 0.930 239 K CB -0.136 32.284 32.500 -0.134 0.000 0.716 239 K HN 0.315 nan 8.250 nan 0.000 0.444 240 Q N 0.499 120.136 119.800 -0.271 0.000 2.016 240 Q HA -0.133 4.295 4.340 0.147 0.000 0.200 240 Q C 2.288 178.085 176.000 -0.338 0.000 0.978 240 Q CA 2.389 58.050 55.803 -0.236 0.000 0.833 240 Q CB -0.398 28.251 28.738 -0.148 0.000 0.895 240 Q HN 0.497 nan 8.270 nan 0.000 0.427 241 T N -0.937 113.289 114.554 -0.546 0.000 2.720 241 T HA -0.118 4.320 4.350 0.147 0.000 0.268 241 T C 2.052 176.365 174.700 -0.645 0.000 1.037 241 T CA 1.501 63.252 62.100 -0.582 0.000 1.144 241 T CB -0.589 67.755 68.868 -0.874 0.000 0.864 241 T HN 0.272 nan 8.240 nan 0.000 0.444 242 I N 1.767 121.769 120.570 -0.945 0.000 2.361 242 I HA -0.070 4.188 4.170 0.147 0.000 0.251 242 I C 2.941 178.792 176.117 -0.444 0.000 1.133 242 I CA 1.147 61.736 61.300 -1.184 0.000 1.413 242 I CB -0.440 36.838 38.000 -1.203 0.000 1.073 242 I HN 0.389 nan 8.210 nan 0.000 0.424 243 A N -0.180 122.451 122.820 -0.315 0.000 2.238 243 A HA 0.017 4.425 4.320 0.147 0.000 0.208 243 A C 1.617 179.153 177.584 -0.081 0.000 1.177 243 A CA 1.066 53.013 52.037 -0.149 0.000 0.804 243 A CB -0.241 18.679 19.000 -0.133 0.000 0.823 243 A HN 0.467 nan 8.150 nan 0.000 0.482 244 S N -1.521 114.128 115.700 -0.084 0.000 3.082 244 S HA 0.329 4.887 4.470 0.147 0.000 0.253 244 S C -0.194 174.429 174.600 0.037 0.000 0.961 244 S CA -0.708 57.479 58.200 -0.022 0.000 1.129 244 S CB -0.139 63.037 63.200 -0.040 0.000 1.083 244 S HN 0.343 nan 8.310 nan 0.000 0.605 245 N N 0.000 118.774 118.700 0.123 0.000 1.763 245 N HA 0.000 4.828 4.740 0.147 0.000 0.220 245 N CA 0.000 53.197 53.050 0.245 0.000 0.885 245 N CB 0.000 38.680 38.487 0.321 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667