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 3tpi_1_Z DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.092 176.117 -0.041 0.000 1.063 16 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 17 V N 2.172 122.072 119.914 -0.025 0.000 2.716 17 V HA 0.930 5.050 4.120 0.000 0.000 0.304 17 V C 1.012 177.104 176.094 -0.004 0.000 1.053 17 V CA 0.462 62.753 62.300 -0.015 0.000 0.984 17 V CB 1.447 33.269 31.823 -0.003 0.000 1.021 17 V HN 0.858 nan 8.190 nan 0.000 0.467 18 G N 2.700 111.500 108.800 -0.001 0.000 2.496 18 G HA2 0.194 4.155 3.960 0.000 0.000 0.214 18 G HA3 0.194 4.155 3.960 0.000 0.000 0.214 18 G C 0.879 175.837 174.900 0.096 0.000 1.234 18 G CA 0.247 45.363 45.100 0.026 0.000 0.807 18 G HN 1.399 nan 8.290 nan 0.000 0.543 19 G N -0.442 108.387 108.800 0.049 0.000 2.568 19 G HA2 0.375 4.335 3.960 0.000 0.000 0.231 19 G HA3 0.375 4.335 3.960 0.000 0.000 0.231 19 G C -0.430 174.533 174.900 0.105 0.000 1.261 19 G CA 0.556 45.657 45.100 0.001 0.000 0.855 19 G HN 0.805 nan 8.290 nan 0.000 0.576 20 Y N -2.611 117.670 120.300 -0.032 0.000 2.609 20 Y HA 0.667 5.217 4.550 0.000 0.000 0.342 20 Y C 0.062 175.936 175.900 -0.044 0.000 1.058 20 Y CA -1.454 56.627 58.100 -0.032 0.000 1.055 20 Y CB 0.750 39.195 38.460 -0.025 0.000 1.292 20 Y HN 0.410 nan 8.280 nan 0.000 0.476 21 T N 1.559 116.110 114.554 -0.005 0.000 2.752 21 T HA 0.086 4.436 4.350 0.000 0.000 0.295 21 T C 0.761 175.417 174.700 -0.073 0.000 0.923 21 T CA -0.323 61.732 62.100 -0.074 0.000 1.112 21 T CB 0.162 69.037 68.868 0.011 0.000 0.884 21 T HN 0.909 nan 8.240 nan 0.000 0.525 22 c N 2.876 121.353 118.600 -0.206 0.000 2.403 22 c HA 0.260 4.831 4.570 0.000 0.000 0.279 22 c C 1.715 175.806 174.090 0.002 0.000 1.269 22 c CA 0.414 56.660 56.329 -0.140 0.000 1.774 22 c CB -1.732 40.652 42.510 -0.210 0.000 1.993 22 c HN 1.236 nan 8.230 nan 0.000 0.496 23 G N -0.689 108.104 108.800 -0.012 0.000 2.784 23 G HA2 0.388 4.349 3.960 0.000 0.000 0.686 23 G HA3 0.388 4.349 3.960 0.000 0.000 0.686 23 G C -0.454 174.446 174.900 -0.000 0.000 1.156 23 G CA -0.487 44.621 45.100 0.013 0.000 0.757 23 G HN 1.055 nan 8.290 nan 0.000 0.642 24 A N 2.278 125.108 122.820 0.017 0.000 2.545 24 A HA 0.519 4.840 4.320 0.000 0.000 0.253 24 A C 1.433 179.028 177.584 0.017 0.000 1.074 24 A CA 0.994 53.047 52.037 0.026 0.000 0.760 24 A CB -0.176 18.849 19.000 0.040 0.000 1.005 24 A HN 2.044 nan 8.150 nan 0.000 0.506 25 N N 1.095 119.804 118.700 0.015 0.000 2.747 25 N HA -0.187 4.553 4.740 0.000 0.000 0.249 25 N C 0.871 176.367 175.510 -0.023 0.000 1.107 25 N CA 1.632 54.684 53.050 0.003 0.000 0.707 25 N CB -1.828 36.672 38.487 0.022 0.000 1.054 25 N HN 1.077 nan 8.380 nan 0.000 0.555 26 T N -4.444 110.083 114.554 -0.044 0.000 3.057 26 T HA 0.216 4.566 4.350 0.000 0.000 0.254 26 T C 0.780 175.419 174.700 -0.101 0.000 1.094 26 T CA 0.404 62.479 62.100 -0.042 0.000 1.088 26 T CB 0.476 69.335 68.868 -0.016 0.000 0.934 26 T HN 0.010 nan 8.240 nan 0.000 0.497 27 V N 3.822 123.610 119.914 -0.210 0.000 2.260 27 V HA 0.331 4.452 4.120 0.000 0.000 0.263 27 V C -1.879 173.849 176.094 -0.609 0.000 1.036 27 V CA -1.535 60.474 62.300 -0.485 0.000 0.874 27 V CB 1.200 32.733 31.823 -0.485 0.000 1.116 27 V HN 0.221 nan 8.190 nan 0.000 0.454 28 P HA -0.034 nan 4.420 nan 0.000 0.241 28 P C 0.811 178.071 177.300 -0.066 0.000 1.191 28 P CA 0.611 63.629 63.100 -0.136 0.000 0.771 28 P CB -0.037 31.667 31.700 0.007 0.000 0.929 29 Y N -1.559 118.769 120.300 0.047 0.000 2.468 29 Y HA 0.449 4.999 4.550 0.000 0.000 0.268 29 Y C 0.828 176.766 175.900 0.064 0.000 1.177 29 Y CA -1.297 56.836 58.100 0.055 0.000 1.265 29 Y CB -1.068 37.420 38.460 0.046 0.000 1.103 29 Y HN -0.160 nan 8.280 nan 0.000 0.522 30 Q N 2.663 122.377 119.800 -0.143 0.000 2.267 30 Q HA 0.504 4.844 4.340 0.000 0.000 0.255 30 Q C -0.660 175.423 176.000 0.139 0.000 0.923 30 Q CA -0.705 55.091 55.803 -0.012 0.000 0.925 30 Q CB 1.658 30.279 28.738 -0.194 0.000 1.195 30 Q HN 0.341 nan 8.270 nan 0.000 0.417 31 V N 0.953 120.984 119.914 0.195 0.000 3.001 31 V HA 0.810 4.931 4.120 0.000 0.000 0.314 31 V C -0.756 175.500 176.094 0.271 0.000 1.099 31 V CA -0.704 61.719 62.300 0.205 0.000 0.989 31 V CB 2.046 33.933 31.823 0.107 0.000 1.040 31 V HN 0.766 nan 8.190 nan 0.000 0.434 32 S N 3.349 119.131 115.700 0.138 0.000 2.489 32 S HA 0.691 5.161 4.470 0.000 0.000 0.291 32 S C -0.559 173.922 174.600 -0.198 0.000 1.151 32 S CA -0.741 57.464 58.200 0.007 0.000 1.082 32 S CB 0.465 63.522 63.200 -0.238 0.000 1.019 32 S HN 0.770 nan 8.310 nan 0.000 0.492 33 L N 5.473 126.439 121.223 -0.428 0.000 2.257 33 L HA 0.491 4.831 4.340 0.000 0.000 0.290 33 L C 0.633 177.174 176.870 -0.547 0.000 1.044 33 L CA -0.627 53.889 54.840 -0.541 0.000 0.810 33 L CB 0.791 42.355 42.059 -0.826 0.000 1.193 33 L HN 0.663 nan 8.230 nan 0.000 0.425 38 G N 1.122 109.787 108.800 -0.225 0.000 2.238 38 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 38 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 38 G C -0.323 174.619 174.900 0.069 0.000 0.996 38 G CA 0.519 45.588 45.100 -0.051 0.000 0.632 38 G HN 1.264 nan 8.290 nan 0.000 0.503 39 Y N -2.166 118.113 120.300 -0.034 0.000 2.641 39 Y HA 0.704 5.255 4.550 0.000 0.000 0.333 39 Y C -0.331 175.592 175.900 0.038 0.000 1.174 39 Y CA -1.395 56.692 58.100 -0.021 0.000 1.057 39 Y CB 0.162 38.608 38.460 -0.022 0.000 1.322 39 Y HN 0.394 nan 8.280 nan 0.000 0.457 40 H N 2.469 121.542 119.070 0.005 0.000 3.091 40 H HA 0.188 4.744 4.556 0.000 0.000 0.289 40 H C 0.049 175.445 175.328 0.113 0.000 0.995 40 H CA 0.834 56.844 56.048 -0.062 0.000 1.461 40 H CB 0.344 30.031 29.762 -0.126 0.000 1.510 40 H HN 0.663 nan 8.280 nan 0.000 0.546 41 F N 1.646 121.281 119.950 -0.525 0.000 2.740 41 F HA 0.416 4.943 4.527 0.001 0.000 0.304 41 F C -0.297 175.318 175.800 -0.308 0.000 1.098 41 F CA -0.572 57.285 58.000 -0.238 0.000 1.258 41 F CB 0.199 39.065 39.000 -0.222 0.000 1.061 41 F HN 0.426 nan 8.300 nan 0.000 0.598 42 c N 0.326 118.143 118.600 -1.306 0.000 3.306 42 c HA 0.788 5.358 4.570 0.000 0.000 0.335 42 c C 0.529 174.275 174.090 -0.573 0.000 1.382 42 c CA -0.521 55.356 56.329 -0.753 0.000 1.254 42 c CB 1.185 43.292 42.510 -0.672 0.000 1.555 42 c HN 0.673 nan 8.230 nan 0.000 0.463 43 G N -0.553 108.159 108.800 -0.148 0.000 2.820 43 G HA2 0.878 4.838 3.960 0.000 0.000 0.291 43 G HA3 0.878 4.838 3.960 0.000 0.000 0.291 43 G C -0.481 174.410 174.900 -0.015 0.000 1.323 43 G CA 0.041 45.174 45.100 0.056 0.000 1.055 43 G HN 1.536 nan 8.290 nan 0.000 0.520 44 G N -1.746 107.093 108.800 0.064 0.000 2.451 44 G HA2 0.514 4.474 3.960 0.000 0.000 0.292 44 G HA3 0.514 4.474 3.960 0.000 0.000 0.292 44 G C -1.334 173.642 174.900 0.126 0.000 1.427 44 G CA -0.305 44.834 45.100 0.065 0.000 0.792 44 G HN 0.895 nan 8.290 nan 0.000 0.498 45 S N -0.690 115.094 115.700 0.141 0.000 2.482 45 S HA 0.571 5.041 4.470 0.000 0.000 0.303 45 S C -0.648 174.053 174.600 0.168 0.000 1.091 45 S CA -0.523 57.795 58.200 0.197 0.000 1.057 45 S CB 1.754 65.059 63.200 0.176 0.000 1.031 45 S HN 0.694 nan 8.310 nan 0.000 0.485 46 L N 4.850 126.190 121.223 0.195 0.000 2.315 46 L HA 0.380 4.721 4.340 0.000 0.000 0.283 46 L C 0.932 177.887 176.870 0.141 0.000 1.089 46 L CA 0.160 55.097 54.840 0.163 0.000 0.833 46 L CB 0.126 42.281 42.059 0.160 0.000 1.170 46 L HN 0.827 nan 8.230 nan 0.000 0.442 47 I N 2.286 122.936 120.570 0.132 0.000 3.265 47 I HA 0.189 4.359 4.170 0.000 0.000 0.282 47 I C 0.304 176.481 176.117 0.101 0.000 1.207 47 I CA 0.231 61.591 61.300 0.099 0.000 1.449 47 I CB -0.086 37.962 38.000 0.080 0.000 1.121 47 I HN 0.735 nan 8.210 nan 0.000 0.442 48 N N 0.538 119.327 118.700 0.148 0.000 3.344 48 N HA 0.093 4.833 4.740 0.000 0.000 0.296 48 N C 0.326 175.917 175.510 0.136 0.000 1.571 48 N CA 0.105 53.234 53.050 0.133 0.000 0.844 48 N CB 0.873 39.441 38.487 0.135 0.000 1.718 48 N HN -0.005 nan 8.380 nan 0.000 0.589 49 S N -1.330 114.436 115.700 0.111 0.000 2.547 49 S HA -0.103 4.367 4.470 0.000 0.000 0.235 49 S C 1.015 175.651 174.600 0.059 0.000 0.980 49 S CA 0.898 59.145 58.200 0.079 0.000 0.941 49 S CB -0.355 62.880 63.200 0.059 0.000 0.763 49 S HN 0.594 nan 8.310 nan 0.000 0.532 50 Q N -1.323 118.529 119.800 0.087 0.000 2.185 50 Q HA 0.269 4.610 4.340 0.000 0.000 0.234 50 Q C -1.113 174.793 176.000 -0.158 0.000 0.819 50 Q CA -0.198 55.576 55.803 -0.048 0.000 0.961 50 Q CB 0.675 29.345 28.738 -0.112 0.000 1.140 50 Q HN 0.616 nan 8.270 nan 0.000 0.492 51 W N 0.442 121.747 121.300 0.009 0.000 2.702 51 W HA 0.554 5.215 4.660 0.000 0.000 0.331 51 W C -0.693 175.838 176.519 0.020 0.000 1.049 51 W CA -0.588 56.760 57.345 0.005 0.000 1.230 51 W CB 1.432 30.886 29.460 -0.012 0.000 1.408 51 W HN -0.342 nan 8.180 nan 0.000 0.492 52 V N 3.823 123.893 119.914 0.260 0.000 2.680 52 V HA 0.530 4.650 4.120 0.000 0.000 0.309 52 V C -0.758 175.446 176.094 0.183 0.000 1.052 52 V CA -1.169 61.233 62.300 0.171 0.000 0.908 52 V CB 1.863 33.743 31.823 0.094 0.000 1.001 52 V HN 0.326 nan 8.190 nan 0.000 0.431 53 V N 4.117 124.119 119.914 0.147 0.000 2.547 53 V HA 0.889 5.009 4.120 0.000 0.000 0.299 53 V C -0.002 176.146 176.094 0.091 0.000 1.040 53 V CA 0.535 62.916 62.300 0.134 0.000 0.913 53 V CB 2.014 33.916 31.823 0.132 0.000 0.992 53 V HN 1.053 nan 8.190 nan 0.000 0.449 54 S N 3.942 119.681 115.700 0.066 0.000 2.929 54 S HA 0.864 5.334 4.470 0.000 0.000 0.311 54 S C -0.567 174.008 174.600 -0.040 0.000 1.213 54 S CA -0.005 58.198 58.200 0.005 0.000 0.908 54 S CB 1.378 64.556 63.200 -0.035 0.000 1.287 54 S HN 1.547 nan 8.310 nan 0.000 0.594 55 A N 0.571 123.313 122.820 -0.131 0.000 2.304 55 A HA 0.769 5.089 4.320 0.000 0.000 0.301 55 A C 1.233 178.646 177.584 -0.285 0.000 1.132 55 A CA 0.170 52.069 52.037 -0.231 0.000 0.819 55 A CB 0.414 19.157 19.000 -0.429 0.000 1.094 55 A HN 1.405 nan 8.150 nan 0.000 0.492 56 A N 0.983 123.585 122.820 -0.363 0.000 1.940 56 A HA -0.190 4.130 4.320 0.000 0.000 0.219 56 A C 1.738 179.044 177.584 -0.463 0.000 1.176 56 A CA 1.914 53.624 52.037 -0.546 0.000 0.631 56 A CB -1.031 17.245 19.000 -1.206 0.000 0.814 56 A HN 1.089 nan 8.150 nan 0.000 0.446 57 H N -2.123 116.785 119.070 -0.270 0.000 2.559 57 H HA 0.021 4.577 4.556 0.000 0.000 0.273 57 H C 1.395 176.777 175.328 0.090 0.000 1.000 57 H CA 1.105 57.147 56.048 -0.010 0.000 1.195 57 H CB -0.778 29.043 29.762 0.099 0.000 1.368 57 H HN 0.411 nan 8.280 nan 0.000 0.592 58 c N 0.762 119.196 118.600 -0.276 0.000 2.576 58 c HA 0.043 4.613 4.570 0.000 0.000 0.267 58 c C 0.944 175.136 174.090 0.169 0.000 1.364 58 c CA -0.572 55.758 56.329 0.001 0.000 1.723 58 c CB -2.229 40.189 42.510 -0.154 0.000 1.778 58 c HN 0.554 nan 8.230 nan 0.000 0.572 59 Y N 3.344 123.647 120.300 0.005 0.000 2.745 59 Y HA 0.181 4.731 4.550 0.000 0.000 0.335 59 Y C 0.474 176.378 175.900 0.007 0.000 1.212 59 Y CA 1.088 59.199 58.100 0.018 0.000 1.535 59 Y CB -0.174 38.279 38.460 -0.010 0.000 1.220 59 Y HN 0.294 nan 8.280 nan 0.000 0.531 60 K N 3.552 123.496 120.400 -0.761 0.000 2.480 60 K HA 0.360 4.680 4.320 0.000 0.000 0.258 60 K C -0.886 175.246 176.600 -0.779 0.000 0.990 60 K CA -1.196 54.655 56.287 -0.727 0.000 0.857 60 K CB 2.013 34.136 32.500 -0.629 0.000 1.384 60 K HN 0.508 nan 8.250 nan 0.000 0.446 61 S N -0.478 114.926 115.700 -0.494 0.000 2.603 61 S HA 0.389 4.859 4.470 0.000 0.000 0.268 61 S C 0.717 175.176 174.600 -0.234 0.000 1.317 61 S CA 0.920 58.948 58.200 -0.287 0.000 1.012 61 S CB 0.358 63.459 63.200 -0.166 0.000 0.926 61 S HN 0.841 nan 8.310 nan 0.000 0.539 62 G N 3.032 111.737 108.800 -0.159 0.000 2.273 62 G HA2 -0.217 3.744 3.960 0.000 0.000 0.280 62 G HA3 -0.217 3.744 3.960 0.000 0.000 0.280 62 G C 0.052 174.865 174.900 -0.145 0.000 1.047 62 G CA 0.326 45.345 45.100 -0.135 0.000 0.869 62 G HN 0.786 nan 8.290 nan 0.000 0.502 63 I N 0.129 120.625 120.570 -0.124 0.000 2.598 63 I HA 0.149 4.319 4.170 0.000 0.000 0.284 63 I C 0.827 176.901 176.117 -0.072 0.000 1.140 63 I CA 0.336 61.598 61.300 -0.064 0.000 1.420 63 I CB 1.038 39.023 38.000 -0.025 0.000 1.387 63 I HN 0.377 nan 8.210 nan 0.000 0.553 64 Q N 6.131 125.880 119.800 -0.084 0.000 2.293 64 Q HA 0.464 4.805 4.340 0.000 0.000 0.261 64 Q C -1.470 174.455 176.000 -0.126 0.000 0.960 64 Q CA -0.709 55.033 55.803 -0.102 0.000 0.882 64 Q CB 1.948 30.603 28.738 -0.137 0.000 1.275 64 Q HN 0.504 nan 8.270 nan 0.000 0.445 65 V N 4.963 124.822 119.914 -0.090 0.000 2.439 65 V HA 0.429 4.550 4.120 0.000 0.000 0.282 65 V C -0.144 175.902 176.094 -0.080 0.000 1.039 65 V CA -0.464 61.785 62.300 -0.085 0.000 0.913 65 V CB 1.331 33.130 31.823 -0.041 0.000 0.983 65 V HN 0.775 nan 8.190 nan 0.000 0.460 66 R N 4.889 125.317 120.500 -0.120 0.000 2.393 66 R HA 0.694 5.034 4.340 0.000 0.000 0.310 66 R C -1.284 175.051 176.300 0.058 0.000 0.968 66 R CA -0.672 55.401 56.100 -0.044 0.000 0.867 66 R CB 1.397 31.548 30.300 -0.249 0.000 1.124 66 R HN 0.441 nan 8.270 nan 0.000 0.450 70 E N 0.561 120.865 120.200 0.173 0.000 2.383 70 E HA 0.306 4.656 4.350 0.000 0.000 0.264 70 E C 0.295 177.070 176.600 0.291 0.000 1.050 70 E CA 0.156 56.670 56.400 0.191 0.000 0.896 70 E CB 2.344 32.095 29.700 0.085 0.000 0.982 70 E HN 0.289 nan 8.360 nan 0.000 0.424 71 D N 0.863 121.411 120.400 0.246 0.000 3.195 71 D HA -0.073 4.567 4.640 0.000 0.000 0.245 71 D C -0.038 176.472 176.300 0.349 0.000 1.462 71 D CA -0.156 54.024 54.000 0.301 0.000 1.259 71 D CB 0.252 41.145 40.800 0.155 0.000 1.199 71 D HN 0.204 nan 8.370 nan 0.000 0.345 72 N N 1.254 120.062 118.700 0.179 0.000 2.399 72 N HA 0.061 4.801 4.740 0.000 0.000 0.259 72 N C 1.142 176.650 175.510 -0.003 0.000 1.160 72 N CA -0.008 53.111 53.050 0.114 0.000 0.946 72 N CB 0.511 39.043 38.487 0.076 0.000 1.156 72 N HN 0.450 nan 8.380 nan 0.000 0.489 73 I N 0.258 120.735 120.570 -0.155 0.000 3.291 73 I HA 0.063 4.233 4.170 0.000 0.000 0.279 73 I C 0.434 176.447 176.117 -0.174 0.000 1.294 73 I CA 0.542 61.626 61.300 -0.360 0.000 1.428 73 I CB -0.041 37.485 38.000 -0.789 0.000 1.070 73 I HN 0.152 nan 8.210 nan 0.000 0.478 74 N N 0.998 119.653 118.700 -0.076 0.000 2.205 74 N HA 0.193 4.933 4.740 0.000 0.000 0.201 74 N C 0.079 175.595 175.510 0.008 0.000 1.128 74 N CA 0.428 53.462 53.050 -0.026 0.000 0.867 74 N CB 1.690 40.174 38.487 -0.006 0.000 0.996 74 N HN 0.419 nan 8.380 nan 0.000 0.503 75 V N -1.835 118.092 119.914 0.021 0.000 2.925 75 V HA 0.518 4.639 4.120 0.000 0.000 0.311 75 V C -0.458 175.667 176.094 0.051 0.000 1.104 75 V CA -0.808 61.513 62.300 0.036 0.000 0.954 75 V CB 2.317 34.158 31.823 0.030 0.000 1.022 75 V HN -0.274 nan 8.190 nan 0.000 0.427 76 V N 4.792 124.737 119.914 0.051 0.000 2.387 76 V HA 0.305 4.425 4.120 0.000 0.000 0.260 76 V C 1.054 177.156 176.094 0.013 0.000 1.054 76 V CA 0.319 62.642 62.300 0.040 0.000 0.967 76 V CB 0.267 32.097 31.823 0.012 0.000 1.036 76 V HN 1.067 nan 8.190 nan 0.000 0.481 77 E N 3.641 123.854 120.200 0.020 0.000 2.481 77 E HA 0.248 4.598 4.350 0.000 0.000 0.198 77 E C 1.600 178.202 176.600 0.003 0.000 1.027 77 E CA 0.509 56.920 56.400 0.018 0.000 0.900 77 E CB 0.662 30.384 29.700 0.037 0.000 0.993 77 E HN 1.016 nan 8.360 nan 0.000 0.482 78 G N 2.000 110.789 108.800 -0.018 0.000 2.157 78 G HA2 -0.289 3.671 3.960 0.000 0.000 0.239 78 G HA3 -0.289 3.671 3.960 0.000 0.000 0.239 78 G C 0.503 175.386 174.900 -0.028 0.000 0.982 78 G CA 0.392 45.471 45.100 -0.034 0.000 0.650 78 G HN 0.328 nan 8.290 nan 0.000 0.527 79 N N 0.051 118.745 118.700 -0.011 0.000 2.184 79 N HA 0.312 5.052 4.740 0.000 0.000 0.206 79 N C 0.338 175.850 175.510 0.003 0.000 1.151 79 N CA -0.101 52.950 53.050 0.001 0.000 0.878 79 N CB 0.514 39.016 38.487 0.024 0.000 1.014 79 N HN 0.493 nan 8.380 nan 0.000 0.512 80 E N 1.120 121.308 120.200 -0.019 0.000 2.404 80 E HA 0.151 4.501 4.350 0.000 0.000 0.261 80 E C -0.349 176.217 176.600 -0.056 0.000 1.074 80 E CA 0.377 56.778 56.400 0.002 0.000 0.917 80 E CB 0.560 30.262 29.700 0.004 0.000 0.965 80 E HN 0.135 nan 8.360 nan 0.000 0.433 81 Q N 1.746 121.580 119.800 0.056 0.000 2.303 81 Q HA 0.339 4.679 4.340 0.000 0.000 0.267 81 Q C -1.052 175.118 176.000 0.283 0.000 1.011 81 Q CA -0.169 55.672 55.803 0.063 0.000 0.740 81 Q CB 1.348 30.118 28.738 0.054 0.000 1.250 81 Q HN 0.485 nan 8.270 nan 0.000 0.458 82 F N 4.250 124.185 119.950 -0.026 0.000 2.371 82 F HA 0.532 5.060 4.527 0.001 0.000 0.363 82 F C 0.191 175.970 175.800 -0.035 0.000 1.122 82 F CA -0.912 57.068 58.000 -0.034 0.000 1.129 82 F CB 0.847 39.824 39.000 -0.038 0.000 1.173 82 F HN 0.279 nan 8.300 nan 0.000 0.489 83 I N 2.253 122.901 120.570 0.129 0.000 2.498 83 I HA 0.224 4.395 4.170 0.000 0.000 0.290 83 I C -0.250 175.869 176.117 0.003 0.000 1.032 83 I CA -0.676 60.652 61.300 0.046 0.000 1.073 83 I CB 2.170 40.179 38.000 0.016 0.000 1.251 83 I HN 0.414 nan 8.210 nan 0.000 0.426 84 S N 3.481 119.173 115.700 -0.013 0.000 2.585 84 S HA 0.469 4.940 4.470 0.000 0.000 0.273 84 S C 0.316 174.879 174.600 -0.062 0.000 1.339 84 S CA -0.691 57.486 58.200 -0.040 0.000 1.028 84 S CB 1.227 64.405 63.200 -0.036 0.000 0.906 84 S HN 0.711 nan 8.310 nan 0.000 0.528 85 A N 1.621 124.398 122.820 -0.071 0.000 2.354 85 A HA 0.469 4.789 4.320 0.000 0.000 0.269 85 A C 1.149 178.678 177.584 -0.092 0.000 1.109 85 A CA -0.479 51.502 52.037 -0.092 0.000 0.800 85 A CB 0.205 19.162 19.000 -0.072 0.000 1.045 85 A HN 0.846 nan 8.150 nan 0.000 0.489 86 S N 1.304 116.928 115.700 -0.127 0.000 2.456 86 S HA 0.198 4.669 4.470 0.000 0.000 0.224 86 S C 0.586 175.138 174.600 -0.080 0.000 1.035 86 S CA 0.445 58.583 58.200 -0.104 0.000 0.940 86 S CB 0.035 63.161 63.200 -0.122 0.000 0.799 86 S HN 0.675 nan 8.310 nan 0.000 0.508 87 K N 0.535 120.872 120.400 -0.106 0.000 2.502 87 K HA 0.626 4.946 4.320 0.000 0.000 0.257 87 K C -1.616 174.986 176.600 0.003 0.000 0.938 87 K CA -0.384 55.879 56.287 -0.041 0.000 0.819 87 K CB 2.362 34.821 32.500 -0.068 0.000 1.333 87 K HN -0.035 nan 8.250 nan 0.000 0.434 88 S N 2.076 117.840 115.700 0.107 0.000 2.707 88 S HA 0.489 4.959 4.470 0.000 0.000 0.303 88 S C -0.718 174.006 174.600 0.206 0.000 1.132 88 S CA -0.671 57.645 58.200 0.193 0.000 1.046 88 S CB 0.459 63.860 63.200 0.336 0.000 1.004 88 S HN 0.385 nan 8.310 nan 0.000 0.483 89 I N 3.178 123.876 120.570 0.213 0.000 2.359 89 I HA 0.374 4.544 4.170 0.000 0.000 0.284 89 I C -0.308 175.945 176.117 0.226 0.000 1.018 89 I CA -0.868 60.547 61.300 0.192 0.000 1.173 89 I CB 1.338 39.456 38.000 0.198 0.000 1.326 89 I HN 0.217 nan 8.210 nan 0.000 0.462 90 V N 5.291 125.281 119.914 0.127 0.000 2.732 90 V HA 0.087 4.207 4.120 0.000 0.000 0.297 90 V C 0.677 176.877 176.094 0.176 0.000 1.060 90 V CA -0.422 61.932 62.300 0.089 0.000 1.038 90 V CB 1.090 32.872 31.823 -0.069 0.000 1.003 90 V HN 0.618 nan 8.190 nan 0.000 0.481 91 H N 7.266 126.335 119.070 -0.003 0.000 3.001 91 H HA 0.040 4.596 4.556 0.000 0.000 0.334 91 H C -1.580 173.722 175.328 -0.043 0.000 1.034 91 H CA -1.140 54.781 56.048 -0.212 0.000 1.420 91 H CB 1.635 31.042 29.762 -0.591 0.000 1.405 91 H HN 0.389 nan 8.280 nan 0.000 0.593 92 P HA -0.109 nan 4.420 nan 0.000 0.218 92 P C 0.544 177.891 177.300 0.078 0.000 1.146 92 P CA 1.195 64.259 63.100 -0.059 0.000 0.813 92 P CB 0.354 31.988 31.700 -0.110 0.000 0.778 93 S N -2.240 113.635 115.700 0.291 0.000 2.588 93 S HA 0.126 4.596 4.470 0.000 0.000 0.245 93 S C 0.006 174.716 174.600 0.182 0.000 1.021 93 S CA -0.638 57.697 58.200 0.224 0.000 1.006 93 S CB -0.899 62.430 63.200 0.215 0.000 0.830 93 S HN 0.145 nan 8.310 nan 0.000 0.468 94 Y N 3.504 123.855 120.300 0.085 0.000 2.729 94 Y HA 0.142 4.692 4.550 0.001 0.000 0.331 94 Y C 0.188 176.080 175.900 -0.013 0.000 1.208 94 Y CA 0.173 58.274 58.100 0.001 0.000 1.521 94 Y CB 0.220 38.678 38.460 -0.004 0.000 1.233 94 Y HN 0.092 nan 8.280 nan 0.000 0.539 95 N N 3.920 122.238 118.700 -0.636 0.000 2.469 95 N HA 0.050 4.790 4.740 0.000 0.000 0.253 95 N C 0.434 175.426 175.510 -0.862 0.000 0.970 95 N CA 0.283 52.982 53.050 -0.585 0.000 0.940 95 N CB 1.422 39.729 38.487 -0.300 0.000 1.128 95 N HN 0.820 nan 8.380 nan 0.000 0.503 96 S N 3.199 118.453 115.700 -0.743 0.000 2.423 96 S HA -0.036 4.434 4.470 0.000 0.000 0.231 96 S C 1.118 175.532 174.600 -0.311 0.000 1.014 96 S CA 0.654 58.523 58.200 -0.552 0.000 0.965 96 S CB 0.088 63.149 63.200 -0.232 0.000 0.785 96 S HN 0.505 nan 8.310 nan 0.000 0.495 97 N N 1.676 120.206 118.700 -0.283 0.000 2.278 97 N HA 0.003 4.744 4.740 0.000 0.000 0.181 97 N C 1.988 177.342 175.510 -0.261 0.000 1.023 97 N CA 1.983 54.901 53.050 -0.219 0.000 0.862 97 N CB -0.730 37.654 38.487 -0.171 0.000 1.003 97 N HN 0.776 nan 8.380 nan 0.000 0.431 98 T N -1.101 113.294 114.554 -0.265 0.000 3.065 98 T HA 0.220 4.570 4.350 0.000 0.000 0.252 98 T C 1.067 175.588 174.700 -0.299 0.000 1.099 98 T CA 0.048 61.990 62.100 -0.263 0.000 1.063 98 T CB -0.015 68.748 68.868 -0.175 0.000 0.948 98 T HN 0.218 nan 8.240 nan 0.000 0.506 99 L N -0.003 121.051 121.223 -0.282 0.000 4.496 99 L HA -0.190 4.150 4.340 0.000 0.000 0.419 99 L C 0.370 177.246 176.870 0.010 0.000 1.139 99 L CA 0.418 55.181 54.840 -0.128 0.000 0.975 99 L CB -2.815 39.074 42.059 -0.284 0.000 2.099 99 L HN 0.547 nan 8.230 nan 0.000 0.818 100 N N 1.730 120.395 118.700 -0.058 0.000 2.530 100 N HA 0.110 4.850 4.740 0.000 0.000 0.273 100 N C 0.435 175.973 175.510 0.048 0.000 1.173 100 N CA 0.149 53.206 53.050 0.011 0.000 0.967 100 N CB 0.331 38.801 38.487 -0.028 0.000 1.109 100 N HN 0.330 nan 8.380 nan 0.000 0.453 101 N N 1.771 120.488 118.700 0.030 0.000 2.780 101 N HA -0.177 4.563 4.740 0.000 0.000 0.247 101 N C -1.330 174.135 175.510 -0.073 0.000 1.076 101 N CA 0.398 53.353 53.050 -0.159 0.000 0.688 101 N CB -1.034 37.210 38.487 -0.405 0.000 0.957 101 N HN 0.675 nan 8.380 nan 0.000 0.551 102 D N 1.402 121.815 120.400 0.022 0.000 2.688 102 D HA 0.374 5.014 4.640 0.000 0.000 0.228 102 D C 0.050 176.253 176.300 -0.160 0.000 1.116 102 D CA 0.098 54.100 54.000 0.005 0.000 1.023 102 D CB -0.263 40.656 40.800 0.197 0.000 1.100 102 D HN 0.512 nan 8.370 nan 0.000 0.487 103 I N 1.496 121.908 120.570 -0.263 0.000 2.722 103 I HA 0.465 4.635 4.170 0.000 0.000 0.295 103 I C -1.668 174.422 176.117 -0.045 0.000 1.161 103 I CA -0.939 60.239 61.300 -0.204 0.000 1.032 103 I CB 1.891 39.645 38.000 -0.409 0.000 1.244 103 I HN 0.107 nan 8.210 nan 0.000 0.421 104 M N 7.616 127.259 119.600 0.072 0.000 2.413 104 M HA 0.527 5.007 4.480 0.000 0.000 0.287 104 M C -2.384 174.048 176.300 0.219 0.000 1.186 104 M CA -0.581 54.824 55.300 0.176 0.000 0.927 104 M CB 2.221 34.864 32.600 0.072 0.000 1.715 104 M HN 0.517 nan 8.290 nan 0.000 0.478 105 L N 4.640 126.027 121.223 0.273 0.000 2.325 105 L HA 0.668 5.008 4.340 0.000 0.000 0.278 105 L C -1.040 176.024 176.870 0.323 0.000 1.023 105 L CA -0.732 54.286 54.840 0.296 0.000 0.811 105 L CB 2.086 44.289 42.059 0.241 0.000 1.249 105 L HN 0.682 nan 8.230 nan 0.000 0.431 106 I N 3.010 123.751 120.570 0.285 0.000 2.418 106 I HA 0.316 4.486 4.170 0.000 0.000 0.287 106 I C -0.322 175.712 176.117 -0.138 0.000 1.008 106 I CA -0.599 60.754 61.300 0.088 0.000 1.104 106 I CB 1.946 39.973 38.000 0.044 0.000 1.264 106 I HN 0.514 nan 8.210 nan 0.000 0.438 107 K N 7.204 127.316 120.400 -0.480 0.000 2.201 107 K HA 0.523 4.843 4.320 0.000 0.000 0.278 107 K C -0.848 175.457 176.600 -0.491 0.000 1.027 107 K CA -0.551 55.144 56.287 -0.987 0.000 0.909 107 K CB 1.028 32.698 32.500 -1.383 0.000 1.062 107 K HN 0.580 nan 8.250 nan 0.000 0.465 108 L N 4.824 125.794 121.223 -0.423 0.000 2.371 108 L HA 0.121 4.461 4.340 0.000 0.000 0.272 108 L C 1.506 178.255 176.870 -0.201 0.000 1.124 108 L CA -0.119 54.585 54.840 -0.226 0.000 0.816 108 L CB 0.956 42.923 42.059 -0.153 0.000 1.129 108 L HN 0.791 nan 8.230 nan 0.000 0.448 109 K N 0.894 121.215 120.400 -0.131 0.000 2.074 109 K HA -0.134 4.186 4.320 0.000 0.000 0.209 109 K C 0.502 177.053 176.600 -0.083 0.000 1.048 109 K CA 1.470 57.698 56.287 -0.099 0.000 0.926 109 K CB 0.109 32.571 32.500 -0.064 0.000 0.713 109 K HN 0.770 nan 8.250 nan 0.000 0.444 110 S N -1.514 114.144 115.700 -0.070 0.000 2.588 110 S HA 0.657 5.127 4.470 0.000 0.000 0.275 110 S C -0.802 173.770 174.600 -0.046 0.000 1.130 110 S CA -1.053 57.116 58.200 -0.052 0.000 0.855 110 S CB 1.956 65.137 63.200 -0.032 0.000 1.116 110 S HN 0.147 nan 8.310 nan 0.000 0.472 111 A N 1.170 123.971 122.820 -0.031 0.000 2.483 111 A HA 0.644 4.964 4.320 0.000 0.000 0.238 111 A C 0.826 178.409 177.584 -0.002 0.000 1.070 111 A CA 0.054 52.082 52.037 -0.015 0.000 0.770 111 A CB -0.671 18.330 19.000 0.001 0.000 1.008 111 A HN 1.721 nan 8.150 nan 0.000 0.497 112 A N 1.893 124.719 122.820 0.010 0.000 2.366 112 A HA 0.537 4.858 4.320 0.000 0.000 0.249 112 A C 0.790 178.388 177.584 0.024 0.000 1.084 112 A CA 0.294 52.344 52.037 0.022 0.000 0.794 112 A CB -0.068 18.955 19.000 0.038 0.000 1.034 112 A HN 1.919 nan 8.150 nan 0.000 0.491 113 S N 1.335 117.048 115.700 0.022 0.000 2.422 113 S HA 0.529 4.999 4.470 0.000 0.000 0.298 113 S C -0.585 174.033 174.600 0.030 0.000 1.118 113 S CA -0.607 57.606 58.200 0.023 0.000 1.083 113 S CB 0.380 63.588 63.200 0.014 0.000 0.971 113 S HN 0.460 nan 8.310 nan 0.000 0.478 114 L N 4.754 125.997 121.223 0.034 0.000 2.361 114 L HA 0.400 4.740 4.340 0.000 0.000 0.278 114 L C 0.537 177.429 176.870 0.037 0.000 1.113 114 L CA 0.569 55.435 54.840 0.042 0.000 0.849 114 L CB -0.069 42.019 42.059 0.047 0.000 1.155 114 L HN 1.008 nan 8.230 nan 0.000 0.452 115 N N 0.035 118.758 118.700 0.039 0.000 3.567 115 N HA 0.323 5.063 4.740 0.000 0.000 0.347 115 N C 0.619 176.152 175.510 0.038 0.000 1.553 115 N CA -0.019 53.051 53.050 0.033 0.000 0.636 115 N CB 0.010 38.513 38.487 0.026 0.000 2.483 115 N HN 0.199 nan 8.380 nan 0.000 0.608 116 S N -1.870 113.850 115.700 0.033 0.000 2.486 116 S HA 0.173 4.643 4.470 0.000 0.000 0.220 116 S C 1.021 175.641 174.600 0.034 0.000 1.011 116 S CA -0.055 58.166 58.200 0.034 0.000 0.921 116 S CB -0.141 63.076 63.200 0.028 0.000 0.785 116 S HN 0.380 nan 8.310 nan 0.000 0.517 117 R N 0.877 121.396 120.500 0.033 0.000 2.334 117 R HA 0.415 4.755 4.340 0.000 0.000 0.216 117 R C -0.439 175.885 176.300 0.040 0.000 0.905 117 R CA 0.107 56.226 56.100 0.032 0.000 1.064 117 R CB -0.031 30.289 30.300 0.033 0.000 1.046 117 R HN 0.375 nan 8.270 nan 0.000 0.508 118 V N 0.887 120.830 119.914 0.049 0.000 2.462 118 V HA 0.716 4.836 4.120 0.000 0.000 0.288 118 V C -0.692 175.448 176.094 0.076 0.000 1.020 118 V CA -0.935 61.403 62.300 0.063 0.000 0.857 118 V CB 1.496 33.355 31.823 0.060 0.000 1.013 118 V HN 0.228 nan 8.190 nan 0.000 0.431 119 A N 3.403 126.285 122.820 0.103 0.000 2.589 119 A HA 0.928 5.248 4.320 0.000 0.000 0.296 119 A C -0.357 177.330 177.584 0.172 0.000 1.062 119 A CA -0.142 51.967 52.037 0.119 0.000 0.686 119 A CB 2.123 21.192 19.000 0.115 0.000 1.282 119 A HN 1.057 nan 8.150 nan 0.000 0.404 120 S N 0.599 116.383 115.700 0.139 0.000 2.690 120 S HA 0.804 5.274 4.470 0.000 0.000 0.291 120 S C -0.438 174.208 174.600 0.076 0.000 1.138 120 S CA -0.470 57.811 58.200 0.136 0.000 1.013 120 S CB 1.276 64.535 63.200 0.099 0.000 1.053 120 S HN 1.462 nan 8.310 nan 0.000 0.539 121 I N 1.698 122.269 120.570 0.003 0.000 2.412 121 I HA 0.481 4.651 4.170 0.000 0.000 0.296 121 I C -0.051 176.004 176.117 -0.104 0.000 0.987 121 I CA -0.189 60.998 61.300 -0.188 0.000 1.180 121 I CB 1.694 39.364 38.000 -0.551 0.000 1.340 121 I HN 0.814 nan 8.210 nan 0.000 0.455 122 S N 6.756 122.396 115.700 -0.100 0.000 2.562 122 S HA 0.405 4.875 4.470 0.000 0.000 0.281 122 S C 0.044 174.613 174.600 -0.052 0.000 1.333 122 S CA -0.510 57.656 58.200 -0.056 0.000 1.052 122 S CB 0.304 63.477 63.200 -0.045 0.000 0.884 122 S HN 0.475 nan 8.310 nan 0.000 0.506 123 L N 3.712 124.921 121.223 -0.022 0.000 2.439 123 L HA 0.348 4.689 4.340 0.000 0.000 0.261 123 L C -1.884 174.981 176.870 -0.009 0.000 1.153 123 L CA -2.029 52.808 54.840 -0.004 0.000 0.808 123 L CB 0.165 42.233 42.059 0.014 0.000 1.126 123 L HN 0.385 nan 8.230 nan 0.000 0.460 124 P HA 0.135 nan 4.420 nan 0.000 0.274 124 P C -0.608 176.689 177.300 -0.005 0.000 1.231 124 P CA -0.352 62.742 63.100 -0.010 0.000 0.790 124 P CB 0.561 32.255 31.700 -0.009 0.000 0.951 128 c N 2.027 120.597 118.600 -0.052 0.000 2.652 128 c HA 0.791 5.361 4.570 0.000 0.000 0.412 128 c C 1.422 175.448 174.090 -0.106 0.000 1.294 128 c CA 0.085 56.366 56.329 -0.080 0.000 2.127 128 c CB -0.389 42.077 42.510 -0.073 0.000 2.691 128 c HN 1.072 nan 8.230 nan 0.000 0.615 129 A N 3.152 125.874 122.820 -0.163 0.000 2.340 129 A HA 0.579 4.899 4.320 0.000 0.000 0.268 129 A C 0.564 178.042 177.584 -0.176 0.000 1.100 129 A CA -0.183 51.749 52.037 -0.175 0.000 0.803 129 A CB 0.235 19.098 19.000 -0.229 0.000 1.043 129 A HN 1.064 nan 8.150 nan 0.000 0.488 133 G N 1.134 109.892 108.800 -0.070 0.000 2.176 133 G HA2 -0.094 3.867 3.960 0.000 0.000 0.253 133 G HA3 -0.094 3.867 3.960 0.000 0.000 0.253 133 G C 0.435 175.295 174.900 -0.066 0.000 0.979 133 G CA 0.598 45.660 45.100 -0.064 0.000 0.641 133 G HN 1.654 nan 8.290 nan 0.000 0.530 134 T N 2.098 116.602 114.554 -0.085 0.000 2.888 134 T HA 0.409 4.759 4.350 0.000 0.000 0.301 134 T C 0.305 174.955 174.700 -0.083 0.000 1.001 134 T CA 0.305 62.354 62.100 -0.085 0.000 1.147 134 T CB 1.328 70.126 68.868 -0.116 0.000 0.931 134 T HN 0.285 nan 8.240 nan 0.000 0.541 135 Q N 1.566 121.332 119.800 -0.057 0.000 2.257 135 Q HA 0.410 4.750 4.340 0.000 0.000 0.255 135 Q C -0.738 175.241 176.000 -0.035 0.000 0.920 135 Q CA -0.339 55.439 55.803 -0.042 0.000 0.927 135 Q CB 1.308 30.041 28.738 -0.009 0.000 1.229 135 Q HN 0.747 nan 8.270 nan 0.000 0.433 136 c N 1.968 120.548 118.600 -0.035 0.000 2.771 136 c HA 0.610 5.180 4.570 0.000 0.000 0.333 136 c C -0.533 173.564 174.090 0.011 0.000 1.267 136 c CA -0.860 55.452 56.329 -0.028 0.000 1.721 136 c CB 1.297 43.764 42.510 -0.072 0.000 2.222 136 c HN 0.737 nan 8.230 nan 0.000 0.485 137 L N 2.229 123.469 121.223 0.027 0.000 2.287 137 L HA 0.683 5.024 4.340 0.000 0.000 0.287 137 L C -0.789 176.098 176.870 0.028 0.000 1.022 137 L CA 0.051 54.921 54.840 0.051 0.000 0.814 137 L CB 0.362 42.473 42.059 0.085 0.000 1.217 137 L HN 0.543 nan 8.230 nan 0.000 0.420 138 I N 4.358 124.934 120.570 0.009 0.000 2.406 138 I HA 0.529 4.699 4.170 0.000 0.000 0.290 138 I C -0.364 175.731 176.117 -0.037 0.000 0.999 138 I CA -0.390 60.913 61.300 0.005 0.000 1.124 138 I CB 1.816 39.822 38.000 0.011 0.000 1.289 138 I HN 0.700 nan 8.210 nan 0.000 0.441 139 S N 3.673 119.339 115.700 -0.056 0.000 2.548 139 S HA 0.997 5.468 4.470 0.000 0.000 0.286 139 S C -0.468 174.018 174.600 -0.190 0.000 1.098 139 S CA -0.838 57.254 58.200 -0.180 0.000 0.930 139 S CB 2.559 65.618 63.200 -0.234 0.000 1.070 139 S HN 1.026 nan 8.310 nan 0.000 0.480 140 G N 0.052 108.648 108.800 -0.341 0.000 2.387 140 G HA2 0.445 4.405 3.960 0.000 0.000 0.294 140 G HA3 0.445 4.405 3.960 0.000 0.000 0.294 140 G C -1.352 173.298 174.900 -0.417 0.000 1.509 140 G CA -0.806 44.136 45.100 -0.263 0.000 0.806 140 G HN 0.648 nan 8.290 nan 0.000 0.546 141 W N 1.459 122.701 121.300 -0.097 0.000 3.015 141 W HA 0.399 5.059 4.660 0.000 0.000 0.429 141 W C 0.922 177.401 176.519 -0.067 0.000 0.976 141 W CA -0.259 56.968 57.345 -0.197 0.000 2.086 141 W CB 1.063 30.198 29.460 -0.541 0.000 1.125 141 W HN 0.789 nan 8.180 nan 0.000 0.721 142 G N 1.059 109.962 108.800 0.172 0.000 2.588 142 G HA2 -0.017 3.943 3.960 0.000 0.000 0.281 142 G HA3 -0.017 3.943 3.960 0.000 0.000 0.281 142 G C -0.011 174.921 174.900 0.052 0.000 1.236 142 G CA -0.462 44.782 45.100 0.241 0.000 0.969 142 G HN -0.054 nan 8.290 nan 0.000 0.504 143 N N -0.763 117.869 118.700 -0.113 0.000 2.356 143 N HA -0.016 4.724 4.740 0.000 0.000 0.252 143 N C 1.570 176.952 175.510 -0.213 0.000 1.241 143 N CA 0.778 53.537 53.050 -0.484 0.000 0.861 143 N CB 0.989 39.254 38.487 -0.370 0.000 1.075 143 N HN 0.478 nan 8.380 nan 0.000 0.461 144 T N -0.972 113.454 114.554 -0.212 0.000 3.069 144 T HA 0.227 4.577 4.350 0.000 0.000 0.252 144 T C 0.124 174.774 174.700 -0.083 0.000 1.053 144 T CA 0.120 62.153 62.100 -0.111 0.000 0.964 144 T CB 0.213 69.028 68.868 -0.089 0.000 1.005 144 T HN 0.156 nan 8.240 nan 0.000 0.532 145 K N 1.494 121.833 120.400 -0.102 0.000 2.206 145 K HA 0.616 4.937 4.320 0.000 0.000 0.264 145 K C 0.755 177.330 176.600 -0.041 0.000 0.967 145 K CA -0.650 55.599 56.287 -0.063 0.000 0.844 145 K CB 1.803 34.267 32.500 -0.060 0.000 1.099 145 K HN -0.019 nan 8.250 nan 0.000 0.441 146 S N 0.580 116.268 115.700 -0.020 0.000 2.371 146 S HA -0.003 4.467 4.470 0.000 0.000 0.224 146 S C 0.152 174.753 174.600 0.002 0.000 1.029 146 S CA 0.743 58.941 58.200 -0.003 0.000 0.978 146 S CB 0.199 63.402 63.200 0.004 0.000 0.833 146 S HN 0.533 nan 8.310 nan 0.000 0.466 147 S N 0.239 115.938 115.700 -0.002 0.000 2.779 147 S HA 0.676 5.146 4.470 0.000 0.000 0.293 147 S C -0.037 174.562 174.600 -0.002 0.000 1.150 147 S CA -0.269 57.934 58.200 0.004 0.000 1.057 147 S CB 1.496 64.701 63.200 0.009 0.000 1.021 147 S HN 0.709 nan 8.310 nan 0.000 0.485 148 G N 1.786 110.586 108.800 -0.001 0.000 2.354 148 G HA2 0.251 4.212 3.960 0.000 0.000 0.582 148 G HA3 0.251 4.212 3.960 0.000 0.000 0.582 148 G C -1.270 173.615 174.900 -0.025 0.000 1.316 148 G CA -0.782 44.313 45.100 -0.008 0.000 0.995 148 G HN 0.700 nan 8.290 nan 0.000 0.573 149 T N -0.161 114.373 114.554 -0.032 0.000 3.011 149 T HA 0.717 5.067 4.350 0.000 0.000 0.303 149 T C -0.590 174.059 174.700 -0.085 0.000 0.997 149 T CA 0.057 62.121 62.100 -0.060 0.000 1.007 149 T CB 1.560 70.459 68.868 0.051 0.000 1.017 149 T HN 1.575 nan 8.240 nan 0.000 0.443 150 S N 2.480 118.035 115.700 -0.241 0.000 2.481 150 S HA 0.427 4.898 4.470 0.000 0.000 0.262 150 S C -1.778 172.642 174.600 -0.300 0.000 1.061 150 S CA -0.639 57.466 58.200 -0.159 0.000 1.039 150 S CB 0.302 63.452 63.200 -0.083 0.000 1.170 150 S HN 0.559 nan 8.310 nan 0.000 0.437 151 Y N 4.792 125.115 120.300 0.039 0.000 2.326 151 Y HA 0.481 5.032 4.550 0.000 0.000 0.337 151 Y C -1.597 174.334 175.900 0.051 0.000 1.023 151 Y CA -1.444 56.686 58.100 0.050 0.000 1.143 151 Y CB 0.885 39.377 38.460 0.053 0.000 1.183 151 Y HN 0.473 nan 8.280 nan 0.000 0.485 152 P HA 0.181 nan 4.420 nan 0.000 0.278 152 P C -0.330 177.083 177.300 0.188 0.000 1.258 152 P CA -0.295 62.880 63.100 0.126 0.000 0.811 152 P CB 1.648 33.396 31.700 0.080 0.000 1.063 153 D N -0.597 119.893 120.400 0.150 0.000 2.149 153 D HA -0.023 4.617 4.640 0.000 0.000 0.206 153 D C 0.803 177.253 176.300 0.249 0.000 0.967 153 D CA 0.987 55.073 54.000 0.143 0.000 0.848 153 D CB -0.256 40.597 40.800 0.089 0.000 0.998 153 D HN 0.283 nan 8.370 nan 0.000 0.474 154 V N -0.293 119.752 119.914 0.219 0.000 2.997 154 V HA 0.371 4.491 4.120 0.000 0.000 0.311 154 V C 0.145 176.293 176.094 0.090 0.000 1.066 154 V CA -1.194 61.241 62.300 0.225 0.000 1.039 154 V CB 1.332 33.216 31.823 0.101 0.000 1.081 154 V HN -0.071 nan 8.190 nan 0.000 0.467 155 L N 3.144 124.308 121.223 -0.099 0.000 2.367 155 L HA 0.462 4.803 4.340 0.000 0.000 0.275 155 L C 0.181 176.799 176.870 -0.419 0.000 1.129 155 L CA 0.372 54.818 54.840 -0.657 0.000 0.839 155 L CB 0.221 41.849 42.059 -0.718 0.000 1.133 155 L HN 0.744 nan 8.230 nan 0.000 0.453 156 K N 3.996 124.127 120.400 -0.448 0.000 2.123 156 K HA 0.531 4.851 4.320 0.000 0.000 0.259 156 K C -1.040 175.301 176.600 -0.432 0.000 0.960 156 K CA -0.396 55.670 56.287 -0.369 0.000 0.872 156 K CB 1.590 33.936 32.500 -0.256 0.000 1.079 156 K HN 0.607 nan 8.250 nan 0.000 0.440 157 c N 1.796 120.036 118.600 -0.599 0.000 2.634 157 c HA 0.677 5.247 4.570 0.000 0.000 0.313 157 c C -0.895 172.842 174.090 -0.589 0.000 1.198 157 c CA -0.873 55.071 56.329 -0.642 0.000 1.605 157 c CB 1.206 43.235 42.510 -0.802 0.000 2.196 157 c HN 0.759 nan 8.230 nan 0.000 0.486 158 L N 2.633 123.757 121.223 -0.165 0.000 2.516 158 L HA 0.484 4.824 4.340 0.000 0.000 0.267 158 L C -0.948 176.018 176.870 0.160 0.000 0.957 158 L CA -0.162 54.730 54.840 0.087 0.000 0.860 158 L CB 0.990 43.088 42.059 0.065 0.000 1.265 158 L HN 0.644 nan 8.230 nan 0.000 0.403 159 K N 4.411 124.965 120.400 0.256 0.000 2.276 159 K HA 0.827 5.148 4.320 0.000 0.000 0.285 159 K C -0.729 175.999 176.600 0.213 0.000 1.062 159 K CA -0.209 56.191 56.287 0.189 0.000 0.918 159 K CB 1.407 34.007 32.500 0.166 0.000 1.055 159 K HN 0.675 nan 8.250 nan 0.000 0.477 160 A N 4.505 127.381 122.820 0.093 0.000 2.520 160 A HA 0.601 4.921 4.320 0.000 0.000 0.298 160 A C -2.809 174.690 177.584 -0.141 0.000 1.051 160 A CA -1.632 50.384 52.037 -0.035 0.000 0.690 160 A CB 1.425 20.414 19.000 -0.018 0.000 1.281 160 A HN 0.409 nan 8.150 nan 0.000 0.402 161 P HA 0.488 nan 4.420 nan 0.000 0.284 161 P C -0.461 176.751 177.300 -0.146 0.000 1.258 161 P CA -0.375 62.616 63.100 -0.181 0.000 0.824 161 P CB 0.780 32.357 31.700 -0.205 0.000 1.038 162 I N 1.988 122.491 120.570 -0.112 0.000 2.588 162 I HA 0.091 4.262 4.170 0.000 0.000 0.283 162 I C 0.805 176.897 176.117 -0.041 0.000 1.119 162 I CA -0.114 61.144 61.300 -0.071 0.000 1.419 162 I CB 0.016 37.903 38.000 -0.187 0.000 1.394 162 I HN 0.111 nan 8.210 nan 0.000 0.562 163 L N 5.083 126.325 121.223 0.031 0.000 2.375 163 L HA 0.311 4.652 4.340 0.000 0.000 0.268 163 L C 0.719 177.614 176.870 0.042 0.000 1.058 163 L CA -0.590 54.265 54.840 0.025 0.000 0.803 163 L CB 1.469 43.551 42.059 0.038 0.000 1.212 163 L HN 0.677 nan 8.230 nan 0.000 0.451 164 S N -0.974 114.740 115.700 0.024 0.000 2.579 164 S HA -0.041 4.429 4.470 0.000 0.000 0.275 164 S C 0.653 175.283 174.600 0.050 0.000 1.345 164 S CA -0.388 57.827 58.200 0.026 0.000 1.031 164 S CB 1.165 64.373 63.200 0.013 0.000 0.892 164 S HN 0.745 nan 8.310 nan 0.000 0.529 165 D N 2.070 122.499 120.400 0.050 0.000 2.144 165 D HA -0.107 4.534 4.640 0.000 0.000 0.199 165 D C 1.790 178.126 176.300 0.060 0.000 0.984 165 D CA 1.823 55.863 54.000 0.066 0.000 0.834 165 D CB -0.409 40.424 40.800 0.055 0.000 0.955 165 D HN 0.557 nan 8.370 nan 0.000 0.465 166 S N -0.771 114.954 115.700 0.042 0.000 2.387 166 S HA -0.123 4.347 4.470 0.000 0.000 0.226 166 S C 2.094 176.716 174.600 0.037 0.000 1.026 166 S CA 1.159 59.380 58.200 0.036 0.000 0.972 166 S CB -0.307 62.908 63.200 0.024 0.000 0.814 166 S HN 0.489 nan 8.310 nan 0.000 0.477 167 S N 0.503 116.224 115.700 0.034 0.000 2.406 167 S HA -0.083 4.387 4.470 0.000 0.000 0.228 167 S C 2.022 176.649 174.600 0.045 0.000 1.020 167 S CA 0.750 58.968 58.200 0.029 0.000 0.965 167 S CB -1.030 62.181 63.200 0.020 0.000 0.798 167 S HN 0.578 nan 8.310 nan 0.000 0.488 168 c N 2.192 120.836 118.600 0.073 0.000 2.429 168 c HA 0.081 4.652 4.570 0.000 0.000 0.277 168 c C 2.616 176.794 174.090 0.146 0.000 1.262 168 c CA 0.983 57.383 56.329 0.119 0.000 1.733 168 c CB -1.162 41.424 42.510 0.128 0.000 2.010 168 c HN 0.621 nan 8.230 nan 0.000 0.483 169 K N 0.269 120.736 120.400 0.111 0.000 2.365 169 K HA -0.021 4.299 4.320 0.000 0.000 0.199 169 K C 2.112 178.758 176.600 0.077 0.000 1.045 169 K CA 1.225 57.579 56.287 0.111 0.000 0.962 169 K CB -0.028 32.522 32.500 0.083 0.000 0.759 169 K HN 0.443 nan 8.250 nan 0.000 0.469 170 S N 0.690 116.416 115.700 0.043 0.000 2.406 170 S HA 0.002 4.472 4.470 0.000 0.000 0.224 170 S C 2.058 176.630 174.600 -0.046 0.000 1.030 170 S CA 0.733 58.936 58.200 0.006 0.000 0.958 170 S CB 0.106 63.304 63.200 -0.002 0.000 0.811 170 S HN 0.384 nan 8.310 nan 0.000 0.489 171 A N 0.422 123.194 122.820 -0.081 0.000 1.933 171 A HA 0.003 4.324 4.320 0.000 0.000 0.218 171 A C 0.202 177.499 177.584 -0.479 0.000 1.175 171 A CA 1.144 53.001 52.037 -0.299 0.000 0.628 171 A CB -0.331 18.464 19.000 -0.341 0.000 0.814 171 A HN 0.548 nan 8.150 nan 0.000 0.444 172 Y N -0.796 119.535 120.300 0.052 0.000 2.563 172 Y HA 0.341 4.892 4.550 0.000 0.000 0.351 172 Y C -2.789 173.168 175.900 0.096 0.000 1.087 172 Y CA -2.993 55.167 58.100 0.099 0.000 1.272 172 Y CB 0.748 39.321 38.460 0.189 0.000 1.095 172 Y HN 0.052 nan 8.280 nan 0.000 0.620 173 P HA 0.131 nan 4.420 nan 0.000 0.263 173 P C 1.033 178.404 177.300 0.118 0.000 1.195 173 P CA 1.319 64.486 63.100 0.112 0.000 0.762 173 P CB 0.858 32.597 31.700 0.065 0.000 0.799 174 G N 3.073 111.932 108.800 0.099 0.000 2.176 174 G HA2 -0.285 3.676 3.960 0.000 0.000 0.253 174 G HA3 -0.285 3.676 3.960 0.000 0.000 0.253 174 G C 0.639 175.583 174.900 0.073 0.000 0.979 174 G CA 0.197 45.340 45.100 0.072 0.000 0.641 174 G HN 0.544 nan 8.290 nan 0.000 0.530 175 Q N -1.020 118.855 119.800 0.124 0.000 2.143 175 Q HA 0.368 4.709 4.340 0.000 0.000 0.242 175 Q C 0.429 176.535 176.000 0.176 0.000 0.790 175 Q CA -0.220 55.657 55.803 0.123 0.000 0.954 175 Q CB 1.105 29.970 28.738 0.211 0.000 1.155 175 Q HN 0.459 nan 8.270 nan 0.000 0.474 176 I N 2.438 123.117 120.570 0.181 0.000 2.315 176 I HA 0.196 4.366 4.170 0.000 0.000 0.291 176 I C 0.752 176.939 176.117 0.117 0.000 1.006 176 I CA 0.004 61.409 61.300 0.176 0.000 1.265 176 I CB 0.750 38.851 38.000 0.168 0.000 1.387 176 I HN 0.068 nan 8.210 nan 0.000 0.475 177 T N 1.459 116.079 114.554 0.110 0.000 2.897 177 T HA 0.275 4.626 4.350 0.000 0.000 0.278 177 T C 1.238 175.984 174.700 0.077 0.000 0.981 177 T CA -0.333 61.811 62.100 0.074 0.000 0.973 177 T CB 1.209 70.112 68.868 0.058 0.000 1.092 177 T HN 0.557 nan 8.240 nan 0.000 0.543 178 S N 0.436 116.167 115.700 0.052 0.000 2.507 178 S HA -0.077 4.394 4.470 0.000 0.000 0.235 178 S C 1.196 175.833 174.600 0.062 0.000 0.988 178 S CA 0.292 58.520 58.200 0.047 0.000 0.944 178 S CB -0.587 62.620 63.200 0.012 0.000 0.762 178 S HN 0.722 nan 8.310 nan 0.000 0.526 179 N N 0.751 119.497 118.700 0.077 0.000 2.322 179 N HA 0.336 5.076 4.740 0.000 0.000 0.194 179 N C -0.291 175.329 175.510 0.183 0.000 1.126 179 N CA 0.287 53.412 53.050 0.125 0.000 0.845 179 N CB 0.081 38.660 38.487 0.153 0.000 0.976 179 N HN 0.508 nan 8.380 nan 0.000 0.475 180 M N 0.214 119.909 119.600 0.158 0.000 2.602 180 M HA 0.454 4.934 4.480 0.000 0.000 0.312 180 M C -0.881 175.528 176.300 0.181 0.000 1.181 180 M CA -1.043 54.328 55.300 0.118 0.000 0.910 180 M CB 2.174 34.836 32.600 0.104 0.000 1.723 180 M HN -0.048 nan 8.290 nan 0.000 0.459 181 F N -0.927 119.077 119.950 0.089 0.000 2.640 181 F HA 0.874 5.402 4.527 0.000 0.000 0.324 181 F C -1.398 174.456 175.800 0.091 0.000 1.077 181 F CA -1.311 56.733 58.000 0.073 0.000 0.965 181 F CB 0.908 39.943 39.000 0.059 0.000 1.351 181 F HN 0.452 nan 8.300 nan 0.000 0.487 182 c N 1.887 120.649 118.600 0.271 0.000 2.411 182 c HA 0.923 5.494 4.570 0.000 0.000 0.330 182 c C -0.199 174.070 174.090 0.298 0.000 1.224 182 c CA -0.200 56.235 56.329 0.178 0.000 1.770 182 c CB 0.605 43.189 42.510 0.123 0.000 2.297 182 c HN 1.033 nan 8.230 nan 0.000 0.507 183 A N 2.781 125.765 122.820 0.274 0.000 2.499 183 A HA 0.638 4.958 4.320 0.000 0.000 0.280 183 A C -1.459 176.174 177.584 0.083 0.000 1.135 183 A CA -0.359 51.761 52.037 0.138 0.000 0.744 183 A CB 0.268 19.273 19.000 0.009 0.000 1.213 183 A HN 0.795 nan 8.150 nan 0.000 0.434 184 Y N 3.483 123.813 120.300 0.051 0.000 2.404 184 Y HA 0.214 4.765 4.550 0.000 0.000 0.344 184 Y C 1.300 177.215 175.900 0.024 0.000 0.995 184 Y CA -0.820 57.300 58.100 0.033 0.000 1.201 184 Y CB 0.826 39.303 38.460 0.028 0.000 1.151 184 Y HN 0.553 nan 8.280 nan 0.000 0.517 185 L N 2.016 123.317 121.223 0.129 0.000 2.189 185 L HA -0.207 4.133 4.340 0.000 0.000 0.214 185 L C 2.064 178.977 176.870 0.072 0.000 1.097 185 L CA 1.571 56.454 54.840 0.071 0.000 0.764 185 L CB -0.677 41.407 42.059 0.041 0.000 0.900 185 L HN 0.778 nan 8.230 nan 0.000 0.436 186 E N -0.228 120.031 120.200 0.099 0.000 2.106 186 E HA -0.020 4.330 4.350 0.000 0.000 0.192 186 E C 0.638 177.269 176.600 0.053 0.000 0.984 186 E CA 0.654 57.092 56.400 0.063 0.000 0.806 186 E CB 0.136 29.871 29.700 0.058 0.000 0.750 186 E HN 0.510 nan 8.360 nan 0.000 0.458 187 G N 1.125 109.975 108.800 0.083 0.000 3.380 187 G HA2 -0.181 3.779 3.960 0.000 0.000 0.685 187 G HA3 -0.181 3.779 3.960 0.000 0.000 0.685 187 G C -1.105 173.813 174.900 0.031 0.000 1.136 187 G CA -0.155 44.982 45.100 0.061 0.000 1.011 187 G HN 0.167 nan 8.290 nan 0.000 0.471 188 K N 0.708 121.129 120.400 0.035 0.000 6.074 188 K HA -0.012 4.308 4.320 0.000 0.000 0.850 188 K C -0.634 176.062 176.600 0.159 0.000 2.043 188 K CA 1.034 57.363 56.287 0.069 0.000 1.609 188 K CB -0.492 31.997 32.500 -0.019 0.000 2.376 188 K HN 0.883 nan 8.250 nan 0.000 0.262 189 D N 0.011 120.483 120.400 0.120 0.000 2.838 189 D HA 0.426 5.066 4.640 0.000 0.000 0.334 189 D C -1.114 175.253 176.300 0.111 0.000 1.315 189 D CA 0.055 54.135 54.000 0.133 0.000 0.917 189 D CB 1.570 42.429 40.800 0.099 0.000 1.435 189 D HN 0.331 nan 8.370 nan 0.000 0.517 190 S N -0.708 115.065 115.700 0.121 0.000 2.638 190 S HA 0.790 5.260 4.470 0.000 0.000 0.298 190 S C -0.234 174.401 174.600 0.058 0.000 1.111 190 S CA -0.569 57.690 58.200 0.098 0.000 1.027 190 S CB 1.552 64.846 63.200 0.157 0.000 1.064 190 S HN 0.623 nan 8.310 nan 0.000 0.525 191 c N 0.551 119.190 118.600 0.066 0.000 3.336 191 c HA 0.574 5.144 4.570 0.000 0.000 0.352 191 c C -1.068 173.096 174.090 0.123 0.000 1.567 191 c CA -0.515 55.856 56.329 0.069 0.000 1.328 191 c CB 1.173 43.705 42.510 0.038 0.000 1.922 191 c HN 1.016 nan 8.230 nan 0.000 0.439 192 Q N 0.858 120.748 119.800 0.151 0.000 2.436 192 Q HA 0.374 4.715 4.340 0.000 0.000 0.326 192 Q C 0.927 177.133 176.000 0.342 0.000 1.079 192 Q CA 2.046 57.989 55.803 0.234 0.000 1.049 192 Q CB -0.231 28.657 28.738 0.249 0.000 1.047 192 Q HN 1.402 nan 8.270 nan 0.000 0.386 193 G N 2.617 111.623 108.800 0.343 0.000 2.278 193 G HA2 -0.204 3.756 3.960 0.000 0.000 0.210 193 G HA3 -0.204 3.756 3.960 0.000 0.000 0.210 193 G C 0.566 175.716 174.900 0.417 0.000 1.000 193 G CA 0.076 45.443 45.100 0.444 0.000 0.635 193 G HN 0.589 nan 8.290 nan 0.000 0.495 194 D N 0.921 121.483 120.400 0.270 0.000 2.346 194 D HA 0.230 4.870 4.640 0.000 0.000 0.206 194 D C 1.388 177.790 176.300 0.170 0.000 1.001 194 D CA 0.643 54.767 54.000 0.207 0.000 0.871 194 D CB 0.235 41.120 40.800 0.142 0.000 0.943 194 D HN 0.311 nan 8.370 nan 0.000 0.518 195 S N -0.698 115.106 115.700 0.173 0.000 2.561 195 S HA 0.231 4.702 4.470 0.000 0.000 0.294 195 S C 1.553 176.173 174.600 0.032 0.000 1.294 195 S CA 1.030 59.320 58.200 0.149 0.000 1.055 195 S CB 0.742 64.100 63.200 0.262 0.000 0.819 195 S HN 0.494 nan 8.310 nan 0.000 0.503 196 G N 2.382 111.184 108.800 0.003 0.000 2.328 196 G HA2 -0.238 3.722 3.960 0.000 0.000 0.256 196 G HA3 -0.238 3.722 3.960 0.000 0.000 0.256 196 G C 0.512 175.440 174.900 0.048 0.000 1.014 196 G CA 0.276 45.361 45.100 -0.024 0.000 0.620 196 G HN 1.174 nan 8.290 nan 0.000 0.530 197 G N 1.111 109.962 108.800 0.086 0.000 2.634 197 G HA2 0.549 4.509 3.960 0.000 0.000 0.255 197 G HA3 0.549 4.509 3.960 0.000 0.000 0.255 197 G C -1.903 173.082 174.900 0.141 0.000 1.205 197 G CA -0.148 45.021 45.100 0.114 0.000 0.884 197 G HN 0.367 nan 8.290 nan 0.000 0.549 198 P HA 0.257 nan 4.420 nan 0.000 0.278 198 P C -0.538 176.838 177.300 0.128 0.000 1.238 198 P CA -0.383 62.816 63.100 0.165 0.000 0.794 198 P CB 1.501 33.363 31.700 0.272 0.000 0.955 199 V N 3.543 123.515 119.914 0.097 0.000 2.293 199 V HA 0.179 4.299 4.120 0.000 0.000 0.275 199 V C 0.252 176.362 176.094 0.026 0.000 1.021 199 V CA -0.648 61.667 62.300 0.024 0.000 0.815 199 V CB 1.417 33.202 31.823 -0.063 0.000 1.025 199 V HN 0.236 nan 8.190 nan 0.000 0.448 200 V N 4.106 124.033 119.914 0.021 0.000 2.370 200 V HA 0.387 4.507 4.120 0.000 0.000 0.279 200 V C -0.042 176.035 176.094 -0.029 0.000 1.029 200 V CA -0.236 62.050 62.300 -0.023 0.000 0.870 200 V CB 1.420 33.233 31.823 -0.018 0.000 0.984 200 V HN 0.962 nan 8.190 nan 0.000 0.451 201 c N 3.026 121.594 118.600 -0.054 0.000 2.364 201 c HA 0.493 5.063 4.570 0.000 0.000 0.324 201 c C 0.884 174.942 174.090 -0.053 0.000 1.234 201 c CA -0.853 55.441 56.329 -0.057 0.000 1.417 201 c CB 0.417 42.870 42.510 -0.095 0.000 2.101 201 c HN 0.995 nan 8.230 nan 0.000 0.466 202 S N 1.789 117.468 115.700 -0.036 0.000 3.524 202 S HA -0.103 4.367 4.470 0.000 0.000 0.377 202 S C 1.289 175.868 174.600 -0.035 0.000 0.949 202 S CA 1.504 59.686 58.200 -0.029 0.000 1.264 202 S CB -1.395 61.785 63.200 -0.033 0.000 0.918 202 S HN 2.299 nan 8.310 nan 0.000 0.517 203 G N -0.876 107.902 108.800 -0.037 0.000 2.189 203 G HA2 -0.349 3.611 3.960 0.000 0.000 0.267 203 G HA3 -0.349 3.611 3.960 0.000 0.000 0.267 203 G C 0.037 174.879 174.900 -0.098 0.000 0.975 203 G CA 1.174 46.240 45.100 -0.057 0.000 0.644 203 G HN 0.681 nan 8.290 nan 0.000 0.537 210 Q N 2.558 122.379 119.800 0.033 0.000 2.373 210 Q HA 0.478 4.818 4.340 0.000 0.000 0.210 210 Q C 0.619 176.776 176.000 0.262 0.000 0.913 210 Q CA 0.905 56.737 55.803 0.049 0.000 0.911 210 Q CB 1.486 30.154 28.738 -0.117 0.000 1.040 210 Q HN 0.787 nan 8.270 nan 0.000 0.521 211 G N 0.061 109.043 108.800 0.303 0.000 2.694 211 G HA2 0.676 4.637 3.960 0.000 0.000 0.290 211 G HA3 0.676 4.637 3.960 0.000 0.000 0.290 211 G C -1.346 173.701 174.900 0.245 0.000 1.386 211 G CA -0.618 44.732 45.100 0.417 0.000 0.872 211 G HN 0.017 nan 8.290 nan 0.000 0.475 212 I N 0.616 121.325 120.570 0.231 0.000 2.466 212 I HA 0.253 4.424 4.170 0.000 0.000 0.289 212 I C 0.036 176.304 176.117 0.251 0.000 1.026 212 I CA -1.081 60.336 61.300 0.194 0.000 1.078 212 I CB 2.325 40.393 38.000 0.113 0.000 1.249 212 I HN 0.159 nan 8.210 nan 0.000 0.429 213 V N 4.923 125.002 119.914 0.274 0.000 2.506 213 V HA -0.069 4.051 4.120 0.000 0.000 0.296 213 V C 0.844 176.965 176.094 0.045 0.000 1.004 213 V CA 0.859 63.251 62.300 0.153 0.000 1.150 213 V CB 0.385 32.314 31.823 0.177 0.000 0.911 213 V HN 1.005 nan 8.190 nan 0.000 0.476 214 S N 5.080 120.704 115.700 -0.127 0.000 3.597 214 S HA 0.372 4.842 4.470 0.000 0.000 0.206 214 S C 0.020 174.689 174.600 0.115 0.000 0.948 214 S CA 0.099 58.368 58.200 0.114 0.000 0.863 214 S CB 0.605 63.878 63.200 0.121 0.000 1.015 214 S HN 0.889 nan 8.310 nan 0.000 0.616 215 W N 0.503 121.630 121.300 -0.288 0.000 3.069 215 W HA 0.695 5.356 4.660 0.000 0.000 0.390 215 W C -0.406 175.935 176.519 -0.298 0.000 1.130 215 W CA -0.448 56.731 57.345 -0.276 0.000 1.138 215 W CB 0.383 29.678 29.460 -0.275 0.000 1.497 215 W HN 0.694 nan 8.180 nan 0.000 0.600 216 G N 0.172 108.929 108.800 -0.072 0.000 2.451 216 G HA2 0.395 4.355 3.960 0.000 0.000 0.292 216 G HA3 0.395 4.355 3.960 0.000 0.000 0.292 216 G C -1.883 173.133 174.900 0.193 0.000 1.427 216 G CA -0.289 44.698 45.100 -0.189 0.000 0.792 216 G HN 0.646 nan 8.290 nan 0.000 0.498 220 c N 0.850 119.482 118.600 0.052 0.000 3.401 220 c HA 0.833 5.403 4.570 0.000 0.000 0.204 220 c C -0.154 173.962 174.090 0.043 0.000 1.522 220 c CA -0.366 55.990 56.329 0.044 0.000 1.409 220 c CB -1.344 41.187 42.510 0.036 0.000 1.967 220 c HN 0.659 nan 8.230 nan 0.000 0.496 221 Q N 0.277 120.103 119.800 0.042 0.000 3.191 221 Q HA 0.035 4.376 4.340 0.000 0.000 0.172 221 Q C -1.412 174.603 176.000 0.025 0.000 1.015 221 Q CA -0.480 55.341 55.803 0.031 0.000 1.081 221 Q CB 0.628 29.384 28.738 0.031 0.000 2.182 221 Q HN 0.551 nan 8.270 nan 0.000 0.576 222 K N 2.023 122.433 120.400 0.016 0.000 2.436 222 K HA 0.144 4.464 4.320 0.000 0.000 0.275 222 K C 0.263 176.857 176.600 -0.011 0.000 0.999 222 K CA -0.056 56.238 56.287 0.012 0.000 0.980 222 K CB 0.185 32.690 32.500 0.007 0.000 0.919 222 K HN 0.627 nan 8.250 nan 0.000 0.484 223 N N 1.113 119.804 118.700 -0.015 0.000 2.778 223 N HA -0.185 4.556 4.740 0.000 0.000 0.249 223 N C -1.184 174.253 175.510 -0.121 0.000 1.069 223 N CA 1.334 54.351 53.050 -0.055 0.000 0.831 223 N CB -0.803 37.643 38.487 -0.068 0.000 1.142 223 N HN 0.546 nan 8.380 nan 0.000 0.573 224 K N 0.366 120.720 120.400 -0.078 0.000 2.646 224 K HA 0.311 4.631 4.320 0.000 0.000 0.210 224 K C -2.521 174.107 176.600 0.047 0.000 1.020 224 K CA -1.207 55.015 56.287 -0.109 0.000 1.040 224 K CB 2.089 34.564 32.500 -0.041 0.000 1.253 224 K HN -0.006 nan 8.250 nan 0.000 0.532 225 P HA 0.056 nan 4.420 nan 0.000 0.274 225 P C 0.292 177.628 177.300 0.059 0.000 1.246 225 P CA -0.316 62.837 63.100 0.089 0.000 0.795 225 P CB 0.695 32.445 31.700 0.083 0.000 1.006 226 G N 0.116 108.921 108.800 0.008 0.000 2.491 226 G HA2 0.376 4.337 3.960 0.000 0.000 0.242 226 G HA3 0.376 4.337 3.960 0.000 0.000 0.242 226 G C -0.444 174.145 174.900 -0.519 0.000 1.266 226 G CA -0.383 44.555 45.100 -0.270 0.000 0.844 226 G HN 0.347 nan 8.290 nan 0.000 0.571 227 V N 1.662 120.965 119.914 -1.018 0.000 2.427 227 V HA 0.432 4.552 4.120 0.000 0.000 0.286 227 V C -0.882 174.505 176.094 -1.178 0.000 1.034 227 V CA -0.767 60.845 62.300 -1.147 0.000 0.893 227 V CB 0.678 31.434 31.823 -1.778 0.000 0.982 227 V HN 0.584 nan 8.190 nan 0.000 0.452 228 Y N 0.838 120.745 120.300 -0.656 0.000 2.409 228 Y HA 0.471 5.021 4.550 0.001 0.000 0.343 228 Y C 0.835 176.406 175.900 -0.549 0.000 0.973 228 Y CA -0.801 56.907 58.100 -0.653 0.000 1.064 228 Y CB 1.953 39.741 38.460 -1.121 0.000 1.207 228 Y HN 0.574 nan 8.280 nan 0.000 0.452 229 T N 3.494 118.005 114.554 -0.071 0.000 2.853 229 T HA 0.034 4.384 4.350 0.000 0.000 0.298 229 T C 0.190 175.028 174.700 0.229 0.000 0.978 229 T CA -0.440 61.706 62.100 0.077 0.000 1.152 229 T CB 0.081 68.997 68.868 0.080 0.000 0.914 229 T HN 0.382 nan 8.240 nan 0.000 0.539 230 K N 4.168 124.777 120.400 0.349 0.000 2.166 230 K HA 0.128 4.448 4.320 0.000 0.000 0.273 230 K C 1.025 177.871 176.600 0.410 0.000 1.095 230 K CA -0.288 56.301 56.287 0.504 0.000 0.985 230 K CB -0.133 32.602 32.500 0.393 0.000 1.172 230 K HN 0.400 nan 8.250 nan 0.000 0.401 231 V N 3.259 123.403 119.914 0.384 0.000 2.594 231 V HA -0.314 3.806 4.120 0.000 0.000 0.253 231 V C 2.332 178.574 176.094 0.248 0.000 1.069 231 V CA 1.783 64.285 62.300 0.337 0.000 1.082 231 V CB -0.911 31.054 31.823 0.237 0.000 0.680 231 V HN 0.981 nan 8.190 nan 0.000 0.469 232 c N 0.351 119.033 118.600 0.137 0.000 2.419 232 c HA -0.072 4.499 4.570 0.000 0.000 0.283 232 c C 2.227 176.315 174.090 -0.002 0.000 1.373 232 c CA 0.700 57.060 56.329 0.052 0.000 1.781 232 c CB -1.640 40.872 42.510 0.003 0.000 1.886 232 c HN 0.560 nan 8.230 nan 0.000 0.520 233 N N -0.286 118.368 118.700 -0.077 0.000 2.494 233 N HA 0.064 4.804 4.740 0.000 0.000 0.182 233 N C 0.744 176.010 175.510 -0.406 0.000 1.076 233 N CA 0.950 53.818 53.050 -0.304 0.000 0.908 233 N CB -0.326 37.837 38.487 -0.540 0.000 0.967 233 N HN 0.750 nan 8.380 nan 0.000 0.449 234 Y N -1.312 119.048 120.300 0.100 0.000 2.500 234 Y HA 0.273 4.823 4.550 0.000 0.000 0.246 234 Y C 1.742 177.781 175.900 0.233 0.000 1.146 234 Y CA -0.251 57.957 58.100 0.180 0.000 1.230 234 Y CB 0.280 38.858 38.460 0.196 0.000 1.214 234 Y HN -0.194 nan 8.280 nan 0.000 0.526 235 V N -0.777 119.275 119.914 0.230 0.000 2.407 235 V HA -0.281 3.839 4.120 0.000 0.000 0.248 235 V C 2.069 178.243 176.094 0.133 0.000 1.055 235 V CA 2.430 64.825 62.300 0.160 0.000 1.049 235 V CB -0.606 31.269 31.823 0.086 0.000 0.662 235 V HN 0.352 nan 8.190 nan 0.000 0.455 236 S N -1.468 114.312 115.700 0.134 0.000 2.356 236 S HA -0.261 4.209 4.470 0.000 0.000 0.223 236 S C 1.510 176.202 174.600 0.154 0.000 1.032 236 S CA 1.738 60.005 58.200 0.110 0.000 1.005 236 S CB -0.532 62.725 63.200 0.094 0.000 0.867 236 S HN 0.774 nan 8.310 nan 0.000 0.449 237 W N 2.251 123.592 121.300 0.068 0.000 2.321 237 W HA -0.130 4.530 4.660 0.000 0.000 0.306 237 W C 1.695 178.227 176.519 0.021 0.000 1.217 237 W CA 1.228 58.620 57.345 0.079 0.000 1.257 237 W CB -0.390 29.199 29.460 0.214 0.000 1.145 237 W HN 0.211 nan 8.180 nan 0.000 0.509 238 I N 0.382 121.043 120.570 0.151 0.000 2.202 238 I HA -0.303 3.867 4.170 0.000 0.000 0.242 238 I C 2.407 178.331 176.117 -0.321 0.000 1.091 238 I CA 1.605 62.810 61.300 -0.159 0.000 1.368 238 I CB -0.599 37.429 38.000 0.047 0.000 1.058 238 I HN -0.122 nan 8.210 nan 0.000 0.410 239 K N 0.059 120.354 120.400 -0.174 0.000 2.097 239 K HA -0.221 4.099 4.320 0.000 0.000 0.205 239 K C 2.185 178.646 176.600 -0.232 0.000 1.050 239 K CA 1.219 57.393 56.287 -0.188 0.000 0.938 239 K CB -0.085 32.361 32.500 -0.090 0.000 0.718 239 K HN 0.114 nan 8.250 nan 0.000 0.442 240 Q N 0.295 119.970 119.800 -0.209 0.000 2.172 240 Q HA -0.056 4.284 4.340 0.000 0.000 0.200 240 Q C 1.635 177.435 176.000 -0.333 0.000 0.964 240 Q CA 1.664 57.339 55.803 -0.214 0.000 0.855 240 Q CB 0.023 28.686 28.738 -0.125 0.000 0.918 240 Q HN 0.143 nan 8.270 nan 0.000 0.444 241 T N 0.503 114.730 114.554 -0.546 0.000 2.904 241 T HA -0.063 4.287 4.350 0.000 0.000 0.267 241 T C 1.359 175.633 174.700 -0.710 0.000 1.059 241 T CA 0.886 62.585 62.100 -0.669 0.000 1.137 241 T CB -0.093 68.112 68.868 -1.105 0.000 0.879 241 T HN 0.145 nan 8.240 nan 0.000 0.467 242 I N 1.968 122.010 120.570 -0.881 0.000 2.226 242 I HA -0.064 4.106 4.170 0.000 0.000 0.245 242 I C 2.706 178.496 176.117 -0.545 0.000 1.100 242 I CA 0.480 61.058 61.300 -1.203 0.000 1.374 242 I CB -1.338 36.006 38.000 -1.093 0.000 1.057 242 I HN 0.181 nan 8.210 nan 0.000 0.413 243 A N -0.235 122.383 122.820 -0.336 0.000 2.014 243 A HA -0.084 4.236 4.320 0.000 0.000 0.218 243 A C 2.059 179.591 177.584 -0.087 0.000 1.163 243 A CA 1.616 53.559 52.037 -0.156 0.000 0.652 243 A CB -0.634 18.285 19.000 -0.135 0.000 0.808 243 A HN 0.502 nan 8.150 nan 0.000 0.449 244 S N -0.960 114.671 115.700 -0.115 0.000 2.588 244 S HA 0.334 4.804 4.470 0.000 0.000 0.245 244 S C 0.074 174.677 174.600 0.004 0.000 1.021 244 S CA -0.783 57.387 58.200 -0.049 0.000 1.006 244 S CB -0.211 62.949 63.200 -0.067 0.000 0.830 244 S HN 0.467 nan 8.310 nan 0.000 0.468 245 N N 0.000 118.747 118.700 0.079 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.176 53.050 0.210 0.000 0.885 245 N CB 0.000 38.697 38.487 0.350 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667