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 2zdl_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.095 176.117 -0.037 0.000 1.063 16 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 16 I CB 0.000 37.953 38.000 -0.079 0.000 1.214 17 V N 4.300 124.208 119.914 -0.011 0.000 2.427 17 V HA 0.697 4.829 4.120 0.020 0.000 0.286 17 V C 1.107 177.203 176.094 0.003 0.000 1.034 17 V CA 0.602 62.897 62.300 -0.009 0.000 0.893 17 V CB 1.328 33.150 31.823 -0.001 0.000 0.982 17 V HN 1.139 nan 8.190 nan 0.000 0.452 18 G N 3.594 112.391 108.800 -0.004 0.000 2.148 18 G HA2 -0.154 3.817 3.960 0.020 0.000 0.254 18 G HA3 -0.154 3.817 3.960 0.020 0.000 0.254 18 G C 0.481 175.395 174.900 0.023 0.000 0.981 18 G CA 0.239 45.337 45.100 -0.003 0.000 0.670 18 G HN 1.282 nan 8.290 nan 0.000 0.528 19 G N -0.698 108.116 108.800 0.024 0.000 2.736 19 G HA2 0.851 4.823 3.960 0.020 0.000 0.229 19 G HA3 0.851 4.823 3.960 0.020 0.000 0.229 19 G C -0.379 174.589 174.900 0.114 0.000 1.380 19 G CA -0.368 44.765 45.100 0.054 0.000 1.040 19 G HN 1.334 nan 8.290 nan 0.000 0.568 20 Y N -2.963 117.317 120.300 -0.034 0.000 2.553 20 Y HA 0.649 5.197 4.550 -0.003 0.000 0.347 20 Y C -0.111 175.762 175.900 -0.046 0.000 1.019 20 Y CA -1.450 56.630 58.100 -0.034 0.000 1.032 20 Y CB 0.537 38.981 38.460 -0.027 0.000 1.284 20 Y HN 0.417 nan 8.280 nan 0.000 0.466 21 T N 2.141 116.726 114.554 0.051 0.000 2.792 21 T HA -0.001 4.361 4.350 0.020 0.000 0.286 21 T C 0.969 175.672 174.700 0.005 0.000 0.970 21 T CA 0.055 62.143 62.100 -0.020 0.000 1.187 21 T CB -0.038 68.851 68.868 0.035 0.000 0.915 21 T HN 0.937 nan 8.240 nan 0.000 0.529 22 c N 2.916 121.411 118.600 -0.174 0.000 2.413 22 c HA 0.293 4.875 4.570 0.020 0.000 0.276 22 c C 1.755 175.858 174.090 0.022 0.000 1.236 22 c CA 0.695 56.944 56.329 -0.132 0.000 1.735 22 c CB -1.658 40.717 42.510 -0.225 0.000 2.031 22 c HN 1.278 nan 8.230 nan 0.000 0.474 23 G N -1.096 107.700 108.800 -0.006 0.000 2.640 23 G HA2 0.415 4.386 3.960 0.020 0.000 0.686 23 G HA3 0.415 4.386 3.960 0.020 0.000 0.686 23 G C -0.546 174.352 174.900 -0.003 0.000 1.229 23 G CA -0.471 44.639 45.100 0.016 0.000 0.796 23 G HN 1.056 nan 8.290 nan 0.000 0.654 24 A N 1.085 123.913 122.820 0.014 0.000 2.548 24 A HA 0.535 4.867 4.320 0.020 0.000 0.247 24 A C 1.344 178.933 177.584 0.009 0.000 1.067 24 A CA 1.187 53.237 52.037 0.022 0.000 0.757 24 A CB -0.602 18.417 19.000 0.032 0.000 0.996 24 A HN 2.183 nan 8.150 nan 0.000 0.504 25 N N 0.429 119.132 118.700 0.004 0.000 2.708 25 N HA -0.232 4.520 4.740 0.020 0.000 0.251 25 N C 0.739 176.228 175.510 -0.035 0.000 1.123 25 N CA 1.313 54.357 53.050 -0.011 0.000 0.739 25 N CB -1.660 36.833 38.487 0.010 0.000 1.113 25 N HN 0.937 nan 8.380 nan 0.000 0.561 26 T N -4.216 110.308 114.554 -0.049 0.000 3.113 26 T HA 0.198 4.560 4.350 0.020 0.000 0.256 26 T C 0.584 175.225 174.700 -0.097 0.000 1.131 26 T CA 0.403 62.477 62.100 -0.043 0.000 1.074 26 T CB 0.407 69.266 68.868 -0.014 0.000 0.944 26 T HN 0.075 nan 8.240 nan 0.000 0.516 27 V N 3.339 123.133 119.914 -0.200 0.000 2.320 27 V HA 0.292 4.424 4.120 0.020 0.000 0.257 27 V C -1.681 174.106 176.094 -0.512 0.000 0.996 27 V CA -1.595 60.435 62.300 -0.449 0.000 0.928 27 V CB 1.079 32.602 31.823 -0.500 0.000 1.169 27 V HN 0.177 nan 8.190 nan 0.000 0.475 28 P HA -0.121 nan 4.420 nan 0.000 0.226 28 P C 1.074 178.325 177.300 -0.080 0.000 1.153 28 P CA 1.052 64.079 63.100 -0.121 0.000 0.777 28 P CB 0.070 31.772 31.700 0.003 0.000 0.794 29 Y N -1.113 119.210 120.300 0.039 0.000 2.511 29 Y HA 0.326 4.892 4.550 0.028 0.000 0.279 29 Y C 1.207 177.143 175.900 0.060 0.000 1.157 29 Y CA -0.930 57.199 58.100 0.048 0.000 1.300 29 Y CB -1.267 37.217 38.460 0.039 0.000 1.052 29 Y HN -0.140 nan 8.280 nan 0.000 0.529 30 Q N 2.885 122.544 119.800 -0.235 0.000 2.286 30 Q HA 0.376 4.728 4.340 0.020 0.000 0.267 30 Q C -0.426 175.650 176.000 0.127 0.000 1.028 30 Q CA -0.443 55.321 55.803 -0.064 0.000 0.901 30 Q CB 1.065 29.654 28.738 -0.249 0.000 1.183 30 Q HN 0.359 nan 8.270 nan 0.000 0.392 31 V N 1.222 121.253 119.914 0.196 0.000 2.881 31 V HA 0.814 4.946 4.120 0.020 0.000 0.316 31 V C -0.489 175.781 176.094 0.294 0.000 1.070 31 V CA -0.722 61.706 62.300 0.213 0.000 0.976 31 V CB 1.926 33.820 31.823 0.118 0.000 1.038 31 V HN 0.744 nan 8.190 nan 0.000 0.446 32 S N 3.023 118.802 115.700 0.132 0.000 2.451 32 S HA 0.685 5.166 4.470 0.020 0.000 0.301 32 S C -0.628 173.886 174.600 -0.143 0.000 1.116 32 S CA -0.757 57.440 58.200 -0.004 0.000 1.093 32 S CB 0.505 63.481 63.200 -0.374 0.000 1.017 32 S HN 0.772 nan 8.310 nan 0.000 0.482 33 L N 5.277 126.308 121.223 -0.320 0.000 2.276 33 L HA 0.522 4.874 4.340 0.020 0.000 0.286 33 L C 0.677 177.204 176.870 -0.572 0.000 1.061 33 L CA -0.667 53.847 54.840 -0.543 0.000 0.807 33 L CB 0.843 42.339 42.059 -0.939 0.000 1.177 33 L HN 0.678 nan 8.230 nan 0.000 0.429 38 G N 0.519 109.059 108.800 -0.435 0.000 2.201 38 G HA2 -0.033 3.939 3.960 0.020 0.000 0.212 38 G HA3 -0.033 3.939 3.960 0.020 0.000 0.212 38 G C -0.227 174.657 174.900 -0.026 0.000 0.994 38 G CA 0.521 45.503 45.100 -0.197 0.000 0.644 38 G HN 1.934 nan 8.290 nan 0.000 0.508 39 Y N -2.289 117.989 120.300 -0.037 0.000 2.638 39 Y HA 0.664 5.226 4.550 0.019 0.000 0.334 39 Y C -0.404 175.517 175.900 0.035 0.000 1.182 39 Y CA -1.291 56.795 58.100 -0.024 0.000 1.102 39 Y CB 0.057 38.500 38.460 -0.028 0.000 1.343 39 Y HN 0.497 nan 8.280 nan 0.000 0.463 40 H N 2.700 121.797 119.070 0.046 0.000 3.004 40 H HA 0.282 4.852 4.556 0.023 0.000 0.316 40 H C -0.102 175.347 175.328 0.202 0.000 1.014 40 H CA 0.574 56.599 56.048 -0.038 0.000 1.454 40 H CB 0.527 30.194 29.762 -0.158 0.000 1.472 40 H HN 0.684 nan 8.280 nan 0.000 0.571 41 F N 1.139 120.784 119.950 -0.507 0.000 2.880 41 F HA 0.451 4.992 4.527 0.023 0.000 0.346 41 F C -0.620 174.926 175.800 -0.424 0.000 1.054 41 F CA -0.765 57.038 58.000 -0.329 0.000 1.151 41 F CB -0.045 38.920 39.000 -0.058 0.000 1.066 41 F HN 0.507 nan 8.300 nan 0.000 0.566 42 c N 0.551 118.511 118.600 -1.066 0.000 3.303 42 c HA 0.701 5.282 4.570 0.020 0.000 0.340 42 c C 0.639 174.566 174.090 -0.271 0.000 1.274 42 c CA -0.638 55.372 56.329 -0.531 0.000 1.234 42 c CB 1.092 43.308 42.510 -0.489 0.000 1.532 42 c HN 0.719 nan 8.230 nan 0.000 0.483 43 G N 0.194 109.017 108.800 0.038 0.000 2.535 43 G HA2 0.784 4.756 3.960 0.020 0.000 0.303 43 G HA3 0.784 4.756 3.960 0.020 0.000 0.303 43 G C -0.116 174.809 174.900 0.041 0.000 1.237 43 G CA 0.312 45.503 45.100 0.152 0.000 0.986 43 G HN 1.458 nan 8.290 nan 0.000 0.494 44 G N -1.949 106.908 108.800 0.096 0.000 2.600 44 G HA2 0.518 4.490 3.960 0.020 0.000 0.293 44 G HA3 0.518 4.490 3.960 0.020 0.000 0.293 44 G C -1.387 173.599 174.900 0.142 0.000 1.408 44 G CA -0.327 44.825 45.100 0.087 0.000 0.782 44 G HN 0.850 nan 8.290 nan 0.000 0.482 45 S N -0.356 115.434 115.700 0.150 0.000 2.605 45 S HA 0.462 4.944 4.470 0.020 0.000 0.308 45 S C -0.670 174.034 174.600 0.173 0.000 1.113 45 S CA -0.467 57.853 58.200 0.201 0.000 1.049 45 S CB 1.591 64.894 63.200 0.172 0.000 1.001 45 S HN 0.698 nan 8.310 nan 0.000 0.480 46 L N 4.860 126.200 121.223 0.194 0.000 2.418 46 L HA 0.370 4.722 4.340 0.020 0.000 0.274 46 L C 0.622 177.578 176.870 0.144 0.000 1.135 46 L CA 0.402 55.339 54.840 0.162 0.000 0.870 46 L CB 0.139 42.291 42.059 0.155 0.000 1.154 46 L HN 0.809 nan 8.230 nan 0.000 0.462 47 I N 0.879 121.532 120.570 0.139 0.000 4.181 47 I HA 0.451 4.633 4.170 0.020 0.000 0.331 47 I C -0.068 176.110 176.117 0.102 0.000 1.312 47 I CA -0.151 61.209 61.300 0.100 0.000 1.146 47 I CB 0.013 38.062 38.000 0.081 0.000 1.074 47 I HN 0.689 nan 8.210 nan 0.000 0.402 48 N N -0.351 118.435 118.700 0.143 0.000 3.339 48 N HA 0.097 4.848 4.740 0.020 0.000 0.275 48 N C 0.401 175.990 175.510 0.132 0.000 1.514 48 N CA -0.100 53.028 53.050 0.130 0.000 0.879 48 N CB 0.428 38.995 38.487 0.134 0.000 1.557 48 N HN -0.102 nan 8.380 nan 0.000 0.524 49 S N -1.469 114.294 115.700 0.104 0.000 2.507 49 S HA -0.121 4.361 4.470 0.020 0.000 0.235 49 S C 0.560 175.187 174.600 0.045 0.000 0.988 49 S CA 1.118 59.359 58.200 0.069 0.000 0.944 49 S CB -0.549 62.681 63.200 0.050 0.000 0.762 49 S HN 0.618 nan 8.310 nan 0.000 0.526 50 Q N -1.291 118.553 119.800 0.074 0.000 2.189 50 Q HA 0.321 4.672 4.340 0.020 0.000 0.223 50 Q C -1.052 174.782 176.000 -0.277 0.000 0.828 50 Q CA -0.222 55.521 55.803 -0.100 0.000 0.967 50 Q CB 0.517 29.184 28.738 -0.119 0.000 1.139 50 Q HN 0.628 nan 8.270 nan 0.000 0.497 51 W N 0.246 121.552 121.300 0.009 0.000 3.022 51 W HA 0.574 5.244 4.660 0.018 0.000 0.335 51 W C -0.984 175.547 176.519 0.020 0.000 1.133 51 W CA -0.690 56.658 57.345 0.005 0.000 1.219 51 W CB 1.525 30.976 29.460 -0.015 0.000 1.409 51 W HN -0.351 nan 8.180 nan 0.000 0.507 52 V N 3.047 123.129 119.914 0.279 0.000 2.680 52 V HA 0.567 4.698 4.120 0.020 0.000 0.309 52 V C -0.672 175.542 176.094 0.200 0.000 1.052 52 V CA -1.131 61.283 62.300 0.190 0.000 0.908 52 V CB 1.868 33.760 31.823 0.114 0.000 1.001 52 V HN 0.280 nan 8.190 nan 0.000 0.431 53 V N 3.263 123.269 119.914 0.154 0.000 2.435 53 V HA 0.705 4.837 4.120 0.020 0.000 0.290 53 V C 0.140 176.295 176.094 0.100 0.000 1.030 53 V CA 0.192 62.573 62.300 0.134 0.000 0.881 53 V CB 1.697 33.592 31.823 0.119 0.000 0.983 53 V HN 0.965 nan 8.190 nan 0.000 0.445 54 S N 2.845 118.592 115.700 0.078 0.000 2.840 54 S HA 0.885 5.367 4.470 0.020 0.000 0.307 54 S C -0.480 174.106 174.600 -0.023 0.000 1.180 54 S CA 0.045 58.260 58.200 0.024 0.000 0.846 54 S CB 1.797 64.998 63.200 0.002 0.000 1.233 54 S HN 1.057 nan 8.310 nan 0.000 0.548 55 A N 0.602 123.358 122.820 -0.107 0.000 2.316 55 A HA 0.726 5.057 4.320 0.020 0.000 0.284 55 A C 1.178 178.616 177.584 -0.243 0.000 1.115 55 A CA 0.180 52.100 52.037 -0.194 0.000 0.812 55 A CB 0.306 19.118 19.000 -0.313 0.000 1.064 55 A HN 1.271 nan 8.150 nan 0.000 0.489 56 A N 0.943 123.557 122.820 -0.343 0.000 1.972 56 A HA -0.163 4.169 4.320 0.020 0.000 0.219 56 A C 1.736 179.092 177.584 -0.379 0.000 1.169 56 A CA 1.781 53.501 52.037 -0.529 0.000 0.635 56 A CB -0.998 17.244 19.000 -1.264 0.000 0.810 56 A HN 1.082 nan 8.150 nan 0.000 0.446 57 H N -2.213 116.720 119.070 -0.228 0.000 2.559 57 H HA -0.002 4.566 4.556 0.019 0.000 0.273 57 H C 1.322 176.718 175.328 0.113 0.000 1.000 57 H CA 1.166 57.245 56.048 0.051 0.000 1.195 57 H CB -0.569 29.279 29.762 0.143 0.000 1.368 57 H HN 0.413 nan 8.280 nan 0.000 0.592 58 c N 0.784 119.293 118.600 -0.150 0.000 2.618 58 c HA 0.068 4.650 4.570 0.020 0.000 0.264 58 c C 1.050 175.256 174.090 0.192 0.000 1.334 58 c CA -0.623 55.741 56.329 0.059 0.000 1.731 58 c CB -2.062 40.430 42.510 -0.030 0.000 1.852 58 c HN 0.606 nan 8.230 nan 0.000 0.566 59 Y N 4.147 124.470 120.300 0.039 0.000 2.810 59 Y HA 0.187 4.749 4.550 0.019 0.000 0.332 59 Y C 0.541 176.451 175.900 0.017 0.000 1.243 59 Y CA 0.879 59.005 58.100 0.043 0.000 1.537 59 Y CB 0.031 38.505 38.460 0.025 0.000 1.265 59 Y HN 0.485 nan 8.280 nan 0.000 0.572 60 K N 2.556 122.287 120.400 -1.116 0.000 2.617 60 K HA 0.620 4.952 4.320 0.020 0.000 0.293 60 K C -1.380 174.662 176.600 -0.929 0.000 1.034 60 K CA -0.826 54.735 56.287 -1.210 0.000 0.884 60 K CB 0.835 32.919 32.500 -0.692 0.000 1.541 60 K HN 0.509 nan 8.250 nan 0.000 0.409 61 S N -1.033 114.341 115.700 -0.544 0.000 2.745 61 S HA 0.701 5.183 4.470 0.020 0.000 0.292 61 S C 0.826 175.309 174.600 -0.194 0.000 1.133 61 S CA -0.193 57.869 58.200 -0.229 0.000 0.998 61 S CB 0.975 64.131 63.200 -0.073 0.000 1.087 61 S HN 1.633 nan 8.310 nan 0.000 0.551 62 G N -0.080 108.653 108.800 -0.111 0.000 2.149 62 G HA2 -0.191 3.781 3.960 0.020 0.000 0.235 62 G HA3 -0.191 3.781 3.960 0.020 0.000 0.235 62 G C -0.176 174.655 174.900 -0.114 0.000 1.018 62 G CA -0.025 45.006 45.100 -0.114 0.000 0.728 62 G HN 0.736 nan 8.290 nan 0.000 0.508 63 I N 0.317 120.848 120.570 -0.066 0.000 2.428 63 I HA 0.336 4.518 4.170 0.020 0.000 0.289 63 I C 0.612 176.715 176.117 -0.023 0.000 1.019 63 I CA -0.279 61.020 61.300 -0.000 0.000 1.351 63 I CB 1.575 39.619 38.000 0.073 0.000 1.412 63 I HN 0.242 nan 8.210 nan 0.000 0.513 64 Q N 5.556 125.333 119.800 -0.038 0.000 2.322 64 Q HA 0.454 4.806 4.340 0.020 0.000 0.265 64 Q C -1.525 174.428 176.000 -0.077 0.000 0.985 64 Q CA -0.691 55.073 55.803 -0.065 0.000 0.849 64 Q CB 2.167 30.837 28.738 -0.113 0.000 1.274 64 Q HN 0.502 nan 8.270 nan 0.000 0.449 65 V N 4.969 124.857 119.914 -0.044 0.000 2.432 65 V HA 0.409 4.541 4.120 0.020 0.000 0.275 65 V C -0.114 175.981 176.094 0.002 0.000 1.043 65 V CA -0.345 61.936 62.300 -0.031 0.000 0.925 65 V CB 1.205 33.024 31.823 -0.006 0.000 0.985 65 V HN 0.722 nan 8.190 nan 0.000 0.466 66 R N 5.074 125.561 120.500 -0.022 0.000 2.288 66 R HA 0.615 4.967 4.340 0.020 0.000 0.326 66 R C -1.333 175.032 176.300 0.108 0.000 0.959 66 R CA -0.643 55.492 56.100 0.059 0.000 0.834 66 R CB 1.308 31.514 30.300 -0.157 0.000 1.157 66 R HN 0.462 nan 8.270 nan 0.000 0.470 70 E N 0.440 120.745 120.200 0.176 0.000 2.266 70 E HA 0.405 4.766 4.350 0.020 0.000 0.277 70 E C -0.030 176.764 176.600 0.324 0.000 1.018 70 E CA -0.294 56.230 56.400 0.206 0.000 0.840 70 E CB 2.664 32.420 29.700 0.093 0.000 1.082 70 E HN 0.197 nan 8.360 nan 0.000 0.395 71 D N 0.958 121.512 120.400 0.257 0.000 3.074 71 D HA -0.065 4.587 4.640 0.020 0.000 0.227 71 D C -0.024 176.479 176.300 0.339 0.000 1.553 71 D CA -0.110 54.067 54.000 0.294 0.000 1.347 71 D CB 0.186 41.073 40.800 0.145 0.000 1.021 71 D HN 0.261 nan 8.370 nan 0.000 0.260 72 N N 1.224 120.029 118.700 0.176 0.000 2.416 72 N HA 0.033 4.785 4.740 0.020 0.000 0.265 72 N C 1.122 176.636 175.510 0.006 0.000 1.195 72 N CA 0.004 53.128 53.050 0.122 0.000 0.943 72 N CB 0.456 38.989 38.487 0.078 0.000 1.115 72 N HN 0.449 nan 8.380 nan 0.000 0.481 73 I N 0.190 120.665 120.570 -0.158 0.000 3.444 73 I HA 0.099 4.280 4.170 0.020 0.000 0.287 73 I C 0.516 176.526 176.117 -0.177 0.000 1.302 73 I CA 0.324 61.417 61.300 -0.344 0.000 1.368 73 I CB -0.101 37.414 38.000 -0.809 0.000 1.048 73 I HN 0.207 nan 8.210 nan 0.000 0.487 74 N N 0.793 119.445 118.700 -0.081 0.000 2.205 74 N HA 0.244 4.996 4.740 0.020 0.000 0.201 74 N C -0.308 175.201 175.510 -0.001 0.000 1.128 74 N CA 0.287 53.314 53.050 -0.039 0.000 0.867 74 N CB 1.575 40.050 38.487 -0.020 0.000 0.996 74 N HN 0.168 nan 8.380 nan 0.000 0.503 75 V N 1.159 121.081 119.914 0.013 0.000 2.588 75 V HA 0.339 4.471 4.120 0.020 0.000 0.304 75 V C 0.041 176.164 176.094 0.048 0.000 1.042 75 V CA -0.892 61.427 62.300 0.031 0.000 0.877 75 V CB 2.604 34.444 31.823 0.030 0.000 0.996 75 V HN -0.299 nan 8.190 nan 0.000 0.425 76 V N 4.447 124.393 119.914 0.053 0.000 2.405 76 V HA 0.196 4.328 4.120 0.020 0.000 0.264 76 V C 0.989 177.092 176.094 0.016 0.000 1.048 76 V CA 0.258 62.585 62.300 0.045 0.000 0.966 76 V CB 0.692 32.535 31.823 0.032 0.000 1.015 76 V HN 1.025 nan 8.190 nan 0.000 0.477 77 E N 3.540 123.749 120.200 0.015 0.000 2.476 77 E HA 0.269 4.631 4.350 0.020 0.000 0.199 77 E C 1.606 178.202 176.600 -0.006 0.000 1.021 77 E CA 0.613 57.020 56.400 0.011 0.000 0.907 77 E CB 0.760 30.476 29.700 0.027 0.000 0.974 77 E HN 1.016 nan 8.360 nan 0.000 0.489 78 G N 1.631 110.414 108.800 -0.028 0.000 2.201 78 G HA2 -0.194 3.778 3.960 0.020 0.000 0.212 78 G HA3 -0.194 3.778 3.960 0.020 0.000 0.212 78 G C 0.622 175.490 174.900 -0.054 0.000 0.994 78 G CA -0.077 44.995 45.100 -0.047 0.000 0.644 78 G HN 0.161 nan 8.290 nan 0.000 0.508 79 N N 0.944 119.622 118.700 -0.036 0.000 2.214 79 N HA 0.191 4.942 4.740 0.020 0.000 0.214 79 N C 0.098 175.581 175.510 -0.045 0.000 1.132 79 N CA 0.192 53.223 53.050 -0.031 0.000 0.856 79 N CB 0.659 39.145 38.487 -0.002 0.000 1.020 79 N HN 0.547 nan 8.380 nan 0.000 0.509 80 E N 1.065 121.207 120.200 -0.097 0.000 2.383 80 E HA 0.171 4.532 4.350 0.020 0.000 0.264 80 E C -0.181 176.288 176.600 -0.219 0.000 1.050 80 E CA 0.308 56.628 56.400 -0.133 0.000 0.896 80 E CB 0.845 30.386 29.700 -0.265 0.000 0.982 80 E HN 0.071 nan 8.360 nan 0.000 0.424 81 Q N 1.688 121.429 119.800 -0.098 0.000 2.310 81 Q HA 0.382 4.734 4.340 0.020 0.000 0.270 81 Q C -1.258 174.828 176.000 0.144 0.000 1.025 81 Q CA -0.653 55.102 55.803 -0.081 0.000 0.772 81 Q CB 1.204 29.934 28.738 -0.013 0.000 1.253 81 Q HN 0.361 nan 8.270 nan 0.000 0.450 82 F N 3.407 123.340 119.950 -0.029 0.000 2.388 82 F HA 0.546 5.083 4.527 0.017 0.000 0.358 82 F C -0.031 175.748 175.800 -0.036 0.000 1.122 82 F CA -1.276 56.702 58.000 -0.037 0.000 1.056 82 F CB 0.558 39.533 39.000 -0.041 0.000 1.155 82 F HN 0.326 nan 8.300 nan 0.000 0.461 83 I N 1.997 122.652 120.570 0.141 0.000 2.499 83 I HA 0.254 4.436 4.170 0.020 0.000 0.288 83 I C -0.112 176.013 176.117 0.013 0.000 1.048 83 I CA -0.545 60.786 61.300 0.052 0.000 1.062 83 I CB 2.084 40.096 38.000 0.021 0.000 1.238 83 I HN 0.340 nan 8.210 nan 0.000 0.426 84 S N 3.744 119.443 115.700 -0.003 0.000 2.572 84 S HA 0.443 4.925 4.470 0.020 0.000 0.279 84 S C 0.369 174.942 174.600 -0.045 0.000 1.341 84 S CA -0.641 57.544 58.200 -0.025 0.000 1.043 84 S CB 1.129 64.314 63.200 -0.025 0.000 0.887 84 S HN 0.686 nan 8.310 nan 0.000 0.516 85 A N 1.940 124.732 122.820 -0.047 0.000 2.401 85 A HA 0.398 4.730 4.320 0.020 0.000 0.259 85 A C 1.257 178.801 177.584 -0.066 0.000 1.103 85 A CA -0.241 51.757 52.037 -0.064 0.000 0.789 85 A CB 0.130 19.109 19.000 -0.034 0.000 1.035 85 A HN 0.906 nan 8.150 nan 0.000 0.491 86 S N 1.394 117.033 115.700 -0.101 0.000 2.456 86 S HA 0.159 4.641 4.470 0.020 0.000 0.224 86 S C 0.527 175.092 174.600 -0.058 0.000 1.035 86 S CA 0.675 58.825 58.200 -0.084 0.000 0.940 86 S CB -0.271 62.860 63.200 -0.116 0.000 0.799 86 S HN 0.922 nan 8.310 nan 0.000 0.508 87 K N 0.504 120.861 120.400 -0.071 0.000 2.575 87 K HA 0.585 4.917 4.320 0.020 0.000 0.279 87 K C -1.531 175.093 176.600 0.040 0.000 0.969 87 K CA -0.681 55.605 56.287 -0.002 0.000 0.868 87 K CB 1.463 33.969 32.500 0.010 0.000 1.457 87 K HN 0.140 nan 8.250 nan 0.000 0.426 88 S N 0.985 116.757 115.700 0.121 0.000 2.548 88 S HA 0.728 5.210 4.470 0.020 0.000 0.286 88 S C -0.626 174.077 174.600 0.171 0.000 1.098 88 S CA -0.849 57.459 58.200 0.180 0.000 0.930 88 S CB 0.937 64.299 63.200 0.269 0.000 1.070 88 S HN 0.592 nan 8.310 nan 0.000 0.480 89 I N 2.402 123.095 120.570 0.204 0.000 2.503 89 I HA 0.308 4.490 4.170 0.020 0.000 0.282 89 I C -0.913 175.347 176.117 0.239 0.000 1.059 89 I CA -0.902 60.515 61.300 0.196 0.000 1.081 89 I CB 2.006 40.135 38.000 0.215 0.000 1.210 89 I HN 0.448 nan 8.210 nan 0.000 0.450 90 V N 5.110 125.096 119.914 0.121 0.000 2.649 90 V HA 0.118 4.250 4.120 0.020 0.000 0.292 90 V C 0.718 176.904 176.094 0.153 0.000 1.055 90 V CA -0.395 61.956 62.300 0.086 0.000 1.023 90 V CB 1.032 32.818 31.823 -0.063 0.000 0.992 90 V HN 0.612 nan 8.190 nan 0.000 0.480 91 H N 7.751 126.793 119.070 -0.046 0.000 3.140 91 H HA -0.008 4.560 4.556 0.019 0.000 0.316 91 H C -1.413 173.846 175.328 -0.114 0.000 0.986 91 H CA -0.709 55.138 56.048 -0.336 0.000 1.397 91 H CB 1.521 30.913 29.762 -0.617 0.000 1.377 91 H HN 0.428 nan 8.280 nan 0.000 0.585 92 P HA -0.082 nan 4.420 nan 0.000 0.220 92 P C 0.749 178.033 177.300 -0.026 0.000 1.148 92 P CA 0.908 63.914 63.100 -0.157 0.000 0.803 92 P CB 0.412 31.988 31.700 -0.207 0.000 0.782 93 S N -2.201 113.543 115.700 0.074 0.000 2.557 93 S HA 0.073 4.555 4.470 0.020 0.000 0.223 93 S C 0.363 175.079 174.600 0.193 0.000 0.969 93 S CA -0.638 57.658 58.200 0.160 0.000 0.927 93 S CB -0.813 62.510 63.200 0.205 0.000 0.806 93 S HN 0.196 nan 8.310 nan 0.000 0.489 94 Y N 3.703 124.054 120.300 0.085 0.000 2.721 94 Y HA 0.046 4.609 4.550 0.020 0.000 0.329 94 Y C 0.289 176.192 175.900 0.005 0.000 1.211 94 Y CA 0.139 58.253 58.100 0.023 0.000 1.512 94 Y CB 0.286 38.756 38.460 0.016 0.000 1.249 94 Y HN 0.065 nan 8.280 nan 0.000 0.549 95 N N 3.975 122.375 118.700 -0.498 0.000 2.479 95 N HA 0.042 4.794 4.740 0.020 0.000 0.261 95 N C 0.153 175.138 175.510 -0.875 0.000 0.979 95 N CA 0.128 52.850 53.050 -0.547 0.000 0.930 95 N CB 1.477 39.812 38.487 -0.253 0.000 1.172 95 N HN 0.793 nan 8.380 nan 0.000 0.499 96 S N 2.999 118.168 115.700 -0.884 0.000 2.515 96 S HA -0.013 4.469 4.470 0.020 0.000 0.231 96 S C 1.106 175.521 174.600 -0.308 0.000 0.987 96 S CA 0.432 58.260 58.200 -0.621 0.000 0.936 96 S CB 0.056 63.091 63.200 -0.274 0.000 0.766 96 S HN 0.456 nan 8.310 nan 0.000 0.528 97 N N 2.007 120.537 118.700 -0.283 0.000 2.250 97 N HA 0.003 4.755 4.740 0.020 0.000 0.181 97 N C 1.736 177.091 175.510 -0.258 0.000 1.017 97 N CA 1.894 54.815 53.050 -0.215 0.000 0.866 97 N CB -0.407 37.979 38.487 -0.169 0.000 0.985 97 N HN 0.808 nan 8.380 nan 0.000 0.429 98 T N -2.417 111.971 114.554 -0.276 0.000 2.985 98 T HA 0.294 4.656 4.350 0.020 0.000 0.254 98 T C 0.760 175.255 174.700 -0.341 0.000 1.021 98 T CA -0.232 61.686 62.100 -0.303 0.000 0.957 98 T CB 0.213 68.963 68.868 -0.197 0.000 1.047 98 T HN 0.103 nan 8.240 nan 0.000 0.511 99 L N 0.499 121.570 121.223 -0.254 0.000 4.001 99 L HA -0.166 4.186 4.340 0.020 0.000 0.413 99 L C 0.032 176.961 176.870 0.099 0.000 1.185 99 L CA 0.047 54.870 54.840 -0.029 0.000 0.963 99 L CB -2.320 39.694 42.059 -0.075 0.000 1.976 99 L HN 0.392 nan 8.230 nan 0.000 0.939 100 N N 2.200 120.913 118.700 0.022 0.000 2.497 100 N HA 0.120 4.871 4.740 0.020 0.000 0.268 100 N C 0.713 176.302 175.510 0.131 0.000 1.171 100 N CA 0.495 53.589 53.050 0.073 0.000 0.948 100 N CB 0.320 38.820 38.487 0.021 0.000 1.069 100 N HN 0.247 nan 8.380 nan 0.000 0.460 101 N N 1.318 120.083 118.700 0.109 0.000 2.746 101 N HA -0.220 4.531 4.740 0.020 0.000 0.250 101 N C -1.326 174.155 175.510 -0.048 0.000 1.055 101 N CA 0.402 53.419 53.050 -0.054 0.000 0.699 101 N CB -0.974 37.443 38.487 -0.118 0.000 0.919 101 N HN 0.644 nan 8.380 nan 0.000 0.548 102 D N 1.410 121.817 120.400 0.011 0.000 2.551 102 D HA 0.442 5.094 4.640 0.020 0.000 0.223 102 D C 0.039 176.222 176.300 -0.195 0.000 1.144 102 D CA 0.027 54.017 54.000 -0.017 0.000 1.025 102 D CB -0.176 40.740 40.800 0.193 0.000 1.085 102 D HN 0.518 nan 8.370 nan 0.000 0.506 103 I N 1.683 122.065 120.570 -0.315 0.000 2.775 103 I HA 0.429 4.611 4.170 0.020 0.000 0.295 103 I C -1.939 174.127 176.117 -0.084 0.000 1.287 103 I CA -0.825 60.331 61.300 -0.240 0.000 1.029 103 I CB 1.813 39.553 38.000 -0.435 0.000 1.282 103 I HN 0.120 nan 8.210 nan 0.000 0.426 104 M N 7.287 126.927 119.600 0.068 0.000 2.470 104 M HA 0.547 5.039 4.480 0.020 0.000 0.285 104 M C -2.236 174.209 176.300 0.243 0.000 1.213 104 M CA -0.635 54.777 55.300 0.186 0.000 0.901 104 M CB 2.352 35.005 32.600 0.089 0.000 1.718 104 M HN 0.533 nan 8.290 nan 0.000 0.469 105 L N 4.468 125.864 121.223 0.289 0.000 2.334 105 L HA 0.659 5.010 4.340 0.020 0.000 0.276 105 L C -1.154 175.917 176.870 0.335 0.000 1.014 105 L CA -0.675 54.338 54.840 0.290 0.000 0.815 105 L CB 2.145 44.314 42.059 0.185 0.000 1.268 105 L HN 0.640 nan 8.230 nan 0.000 0.428 106 I N 2.823 123.582 120.570 0.315 0.000 2.466 106 I HA 0.355 4.537 4.170 0.020 0.000 0.289 106 I C -0.418 175.644 176.117 -0.091 0.000 1.026 106 I CA -0.593 60.785 61.300 0.131 0.000 1.078 106 I CB 2.037 40.086 38.000 0.083 0.000 1.249 106 I HN 0.484 nan 8.210 nan 0.000 0.429 107 K N 6.773 126.915 120.400 -0.430 0.000 2.159 107 K HA 0.588 4.920 4.320 0.020 0.000 0.266 107 K C -0.919 175.403 176.600 -0.462 0.000 0.975 107 K CA -0.624 55.108 56.287 -0.925 0.000 0.865 107 K CB 1.156 32.851 32.500 -1.342 0.000 1.087 107 K HN 0.548 nan 8.250 nan 0.000 0.446 108 L N 4.586 125.567 121.223 -0.402 0.000 2.380 108 L HA 0.161 4.513 4.340 0.020 0.000 0.273 108 L C 1.453 178.206 176.870 -0.195 0.000 1.138 108 L CA -0.165 54.545 54.840 -0.217 0.000 0.832 108 L CB 0.829 42.799 42.059 -0.149 0.000 1.124 108 L HN 0.755 nan 8.230 nan 0.000 0.454 109 K N 1.044 121.370 120.400 -0.124 0.000 2.209 109 K HA -0.083 4.249 4.320 0.020 0.000 0.204 109 K C 0.518 177.069 176.600 -0.082 0.000 1.048 109 K CA 0.887 57.116 56.287 -0.098 0.000 0.940 109 K CB 0.239 32.701 32.500 -0.063 0.000 0.729 109 K HN 0.769 nan 8.250 nan 0.000 0.451 110 S N -1.142 114.514 115.700 -0.072 0.000 2.549 110 S HA 0.628 5.109 4.470 0.020 0.000 0.280 110 S C -0.709 173.859 174.600 -0.054 0.000 1.109 110 S CA -1.074 57.094 58.200 -0.053 0.000 0.905 110 S CB 1.988 65.169 63.200 -0.033 0.000 1.081 110 S HN 0.143 nan 8.310 nan 0.000 0.477 111 A N 1.936 124.731 122.820 -0.041 0.000 2.520 111 A HA 0.604 4.936 4.320 0.020 0.000 0.245 111 A C 0.889 178.466 177.584 -0.013 0.000 1.072 111 A CA 0.072 52.093 52.037 -0.026 0.000 0.761 111 A CB -0.747 18.248 19.000 -0.008 0.000 1.004 111 A HN 1.713 nan 8.150 nan 0.000 0.499 112 A N 2.495 125.314 122.820 -0.003 0.000 2.386 112 A HA 0.482 4.813 4.320 0.020 0.000 0.248 112 A C 0.854 178.445 177.584 0.012 0.000 1.082 112 A CA 0.422 52.464 52.037 0.009 0.000 0.789 112 A CB 0.108 19.122 19.000 0.024 0.000 1.025 112 A HN 1.447 nan 8.150 nan 0.000 0.490 113 S N 1.781 117.486 115.700 0.008 0.000 2.400 113 S HA 0.449 4.931 4.470 0.020 0.000 0.295 113 S C -0.192 174.418 174.600 0.017 0.000 1.113 113 S CA -0.547 57.658 58.200 0.008 0.000 1.064 113 S CB -0.945 62.254 63.200 -0.002 0.000 0.990 113 S HN 0.471 nan 8.310 nan 0.000 0.502 114 L N 5.477 126.714 121.223 0.023 0.000 2.371 114 L HA 0.511 4.863 4.340 0.020 0.000 0.272 114 L C 0.355 177.240 176.870 0.025 0.000 1.124 114 L CA -0.548 54.311 54.840 0.031 0.000 0.816 114 L CB 0.520 42.602 42.059 0.039 0.000 1.129 114 L HN 0.836 nan 8.230 nan 0.000 0.448 115 N N -1.413 117.304 118.700 0.027 0.000 3.378 115 N HA 0.122 4.874 4.740 0.020 0.000 0.294 115 N C 0.187 175.714 175.510 0.028 0.000 1.544 115 N CA -0.252 52.812 53.050 0.022 0.000 0.872 115 N CB 0.467 38.962 38.487 0.014 0.000 1.670 115 N HN 0.320 nan 8.380 nan 0.000 0.551 116 S N -0.940 114.773 115.700 0.023 0.000 2.442 116 S HA -0.063 4.419 4.470 0.020 0.000 0.236 116 S C 1.184 175.800 174.600 0.027 0.000 1.007 116 S CA 0.744 58.959 58.200 0.026 0.000 0.965 116 S CB -0.392 62.821 63.200 0.020 0.000 0.773 116 S HN 0.575 nan 8.310 nan 0.000 0.504 117 R N -0.047 120.466 120.500 0.023 0.000 2.334 117 R HA 0.348 4.700 4.340 0.020 0.000 0.212 117 R C -0.765 175.551 176.300 0.027 0.000 0.897 117 R CA 0.111 56.224 56.100 0.020 0.000 1.056 117 R CB 0.882 31.193 30.300 0.017 0.000 1.046 117 R HN 0.252 nan 8.270 nan 0.000 0.513 118 V N 1.259 121.195 119.914 0.036 0.000 2.398 118 V HA 0.617 4.748 4.120 0.020 0.000 0.282 118 V C -0.750 175.383 176.094 0.064 0.000 1.014 118 V CA -0.738 61.592 62.300 0.049 0.000 0.838 118 V CB 1.285 33.133 31.823 0.042 0.000 1.018 118 V HN 0.163 nan 8.190 nan 0.000 0.432 119 A N 3.363 126.238 122.820 0.091 0.000 2.515 119 A HA 0.922 5.254 4.320 0.020 0.000 0.298 119 A C -0.070 177.608 177.584 0.156 0.000 1.059 119 A CA -0.430 51.673 52.037 0.110 0.000 0.698 119 A CB 2.008 21.074 19.000 0.111 0.000 1.289 119 A HN 0.869 nan 8.150 nan 0.000 0.404 120 S N 0.396 116.170 115.700 0.123 0.000 2.632 120 S HA 0.686 5.168 4.470 0.020 0.000 0.271 120 S C -0.173 174.482 174.600 0.092 0.000 1.260 120 S CA -0.346 57.926 58.200 0.120 0.000 1.010 120 S CB 1.019 64.270 63.200 0.085 0.000 0.965 120 S HN 1.279 nan 8.310 nan 0.000 0.534 121 I N 1.668 122.250 120.570 0.021 0.000 2.493 121 I HA 0.472 4.654 4.170 0.020 0.000 0.298 121 I C 0.134 176.196 176.117 -0.092 0.000 0.998 121 I CA -0.278 60.931 61.300 -0.152 0.000 1.137 121 I CB 1.960 39.658 38.000 -0.502 0.000 1.310 121 I HN 0.931 nan 8.210 nan 0.000 0.445 122 S N 7.089 122.734 115.700 -0.092 0.000 2.580 122 S HA 0.524 5.006 4.470 0.020 0.000 0.274 122 S C -0.059 174.510 174.600 -0.052 0.000 1.329 122 S CA -0.765 57.404 58.200 -0.052 0.000 1.036 122 S CB 0.524 63.700 63.200 -0.041 0.000 0.919 122 S HN 0.607 nan 8.310 nan 0.000 0.515 123 L N 2.383 123.591 121.223 -0.025 0.000 2.436 123 L HA 0.397 4.749 4.340 0.020 0.000 0.265 123 L C -2.078 174.784 176.870 -0.012 0.000 1.168 123 L CA -2.288 52.547 54.840 -0.008 0.000 0.815 123 L CB 0.193 42.256 42.059 0.007 0.000 1.109 123 L HN 0.470 nan 8.230 nan 0.000 0.462 124 P HA 0.083 nan 4.420 nan 0.000 0.271 124 P C -0.419 176.874 177.300 -0.011 0.000 1.218 124 P CA -0.331 62.760 63.100 -0.015 0.000 0.780 124 P CB 0.582 32.275 31.700 -0.011 0.000 0.901 128 c N 1.604 120.172 118.600 -0.054 0.000 2.633 128 c HA 0.854 5.436 4.570 0.020 0.000 0.345 128 c C 1.446 175.472 174.090 -0.106 0.000 1.384 128 c CA 0.408 56.687 56.329 -0.084 0.000 2.418 128 c CB -0.138 42.320 42.510 -0.086 0.000 2.425 128 c HN 1.168 nan 8.230 nan 0.000 0.705 129 A N 0.887 123.609 122.820 -0.163 0.000 2.299 129 A HA 0.759 5.091 4.320 0.020 0.000 0.332 129 A C 0.114 177.598 177.584 -0.167 0.000 1.131 129 A CA -0.185 51.752 52.037 -0.165 0.000 0.844 129 A CB 0.695 19.571 19.000 -0.208 0.000 1.251 129 A HN 1.073 nan 8.150 nan 0.000 0.486 133 G N 0.718 109.489 108.800 -0.049 0.000 2.225 133 G HA2 -0.117 3.855 3.960 0.020 0.000 0.254 133 G HA3 -0.117 3.855 3.960 0.020 0.000 0.254 133 G C 0.546 175.416 174.900 -0.050 0.000 0.988 133 G CA 0.747 45.819 45.100 -0.045 0.000 0.625 133 G HN 1.733 nan 8.290 nan 0.000 0.527 134 T N 2.992 117.507 114.554 -0.064 0.000 2.916 134 T HA 0.431 4.793 4.350 0.020 0.000 0.303 134 T C 0.336 175.001 174.700 -0.059 0.000 1.025 134 T CA 0.154 62.216 62.100 -0.063 0.000 1.142 134 T CB 1.167 69.984 68.868 -0.085 0.000 0.947 134 T HN 0.299 nan 8.240 nan 0.000 0.544 135 Q N 1.644 121.420 119.800 -0.039 0.000 2.261 135 Q HA 0.393 4.745 4.340 0.020 0.000 0.252 135 Q C -0.503 175.484 176.000 -0.022 0.000 0.915 135 Q CA -0.189 55.599 55.803 -0.025 0.000 0.915 135 Q CB 1.197 29.935 28.738 0.000 0.000 1.204 135 Q HN 0.703 nan 8.270 nan 0.000 0.421 136 c N 1.845 120.433 118.600 -0.020 0.000 2.848 136 c HA 0.632 5.214 4.570 0.020 0.000 0.317 136 c C -0.451 173.645 174.090 0.009 0.000 1.260 136 c CA -0.869 55.449 56.329 -0.018 0.000 1.656 136 c CB 1.482 43.965 42.510 -0.045 0.000 2.174 136 c HN 0.772 nan 8.230 nan 0.000 0.479 137 L N 2.352 123.586 121.223 0.019 0.000 2.305 137 L HA 0.732 5.083 4.340 0.020 0.000 0.284 137 L C -0.830 176.047 176.870 0.012 0.000 1.013 137 L CA 0.046 54.910 54.840 0.039 0.000 0.819 137 L CB 0.384 42.490 42.059 0.079 0.000 1.227 137 L HN 0.578 nan 8.230 nan 0.000 0.417 138 I N 4.177 124.738 120.570 -0.016 0.000 2.474 138 I HA 0.669 4.850 4.170 0.020 0.000 0.294 138 I C -0.317 175.760 176.117 -0.066 0.000 1.005 138 I CA -0.378 60.902 61.300 -0.034 0.000 1.113 138 I CB 2.001 39.973 38.000 -0.047 0.000 1.289 138 I HN 0.730 nan 8.210 nan 0.000 0.436 139 S N 3.074 118.729 115.700 -0.076 0.000 2.579 139 S HA 1.003 5.485 4.470 0.020 0.000 0.272 139 S C -0.562 173.917 174.600 -0.201 0.000 1.141 139 S CA -0.730 57.355 58.200 -0.193 0.000 0.843 139 S CB 2.410 65.460 63.200 -0.250 0.000 1.122 139 S HN 1.178 nan 8.310 nan 0.000 0.468 140 G N -0.196 108.394 108.800 -0.349 0.000 2.316 140 G HA2 0.386 4.358 3.960 0.020 0.000 0.296 140 G HA3 0.386 4.358 3.960 0.020 0.000 0.296 140 G C -1.374 173.309 174.900 -0.363 0.000 1.399 140 G CA -0.798 44.127 45.100 -0.292 0.000 0.833 140 G HN 0.637 nan 8.290 nan 0.000 0.565 141 W N 1.163 122.427 121.300 -0.061 0.000 3.102 141 W HA 0.387 5.059 4.660 0.019 0.000 0.401 141 W C 1.080 177.623 176.519 0.040 0.000 1.070 141 W CA -0.050 57.216 57.345 -0.132 0.000 1.921 141 W CB 0.840 30.023 29.460 -0.462 0.000 1.118 141 W HN 0.808 nan 8.180 nan 0.000 0.647 142 G N 1.141 110.092 108.800 0.253 0.000 2.621 142 G HA2 -0.052 3.919 3.960 0.020 0.000 0.271 142 G HA3 -0.052 3.919 3.960 0.020 0.000 0.271 142 G C 0.016 174.859 174.900 -0.096 0.000 1.236 142 G CA -0.434 44.810 45.100 0.241 0.000 0.958 142 G HN -0.045 nan 8.290 nan 0.000 0.512 143 N N -0.850 117.577 118.700 -0.454 0.000 2.356 143 N HA -0.014 4.738 4.740 0.020 0.000 0.252 143 N C 1.452 176.802 175.510 -0.266 0.000 1.241 143 N CA 0.879 53.529 53.050 -0.665 0.000 0.861 143 N CB 0.850 39.002 38.487 -0.559 0.000 1.075 143 N HN 0.471 nan 8.380 nan 0.000 0.461 144 T N -1.401 113.024 114.554 -0.215 0.000 3.054 144 T HA 0.290 4.652 4.350 0.020 0.000 0.255 144 T C 0.591 175.246 174.700 -0.075 0.000 1.035 144 T CA 0.017 62.054 62.100 -0.105 0.000 0.941 144 T CB -0.208 68.618 68.868 -0.070 0.000 1.026 144 T HN 0.561 nan 8.240 nan 0.000 0.533 145 K N 0.630 120.975 120.400 -0.091 0.000 2.182 145 K HA 0.750 5.082 4.320 0.020 0.000 0.262 145 K C 1.112 177.691 176.600 -0.035 0.000 0.957 145 K CA -0.258 55.999 56.287 -0.051 0.000 0.842 145 K CB 1.359 33.833 32.500 -0.043 0.000 1.099 145 K HN 0.013 nan 8.250 nan 0.000 0.438 146 S N 0.385 116.075 115.700 -0.016 0.000 2.355 146 S HA -0.017 4.464 4.470 0.020 0.000 0.222 146 S C 0.937 175.538 174.600 0.002 0.000 1.031 146 S CA 1.877 60.075 58.200 -0.003 0.000 0.993 146 S CB 0.026 63.227 63.200 0.002 0.000 0.859 146 S HN 0.817 nan 8.310 nan 0.000 0.453 147 S N -0.076 115.625 115.700 0.001 0.000 2.669 147 S HA 0.625 5.106 4.470 0.020 0.000 0.315 147 S C -0.198 174.406 174.600 0.006 0.000 1.106 147 S CA 0.187 58.391 58.200 0.007 0.000 1.107 147 S CB 0.373 63.578 63.200 0.009 0.000 0.990 147 S HN 0.914 nan 8.310 nan 0.000 0.471 148 G N 2.832 111.638 108.800 0.010 0.000 2.362 148 G HA2 0.055 4.027 3.960 0.020 0.000 0.517 148 G HA3 0.055 4.027 3.960 0.020 0.000 0.517 148 G C -0.918 173.988 174.900 0.010 0.000 1.256 148 G CA -0.456 44.653 45.100 0.014 0.000 1.027 148 G HN 0.812 nan 8.290 nan 0.000 0.491 149 T N 0.265 114.833 114.554 0.023 0.000 2.937 149 T HA 0.708 5.069 4.350 0.020 0.000 0.297 149 T C -0.680 174.037 174.700 0.028 0.000 0.991 149 T CA 0.271 62.388 62.100 0.028 0.000 0.990 149 T CB 1.539 70.484 68.868 0.128 0.000 0.991 149 T HN 1.376 nan 8.240 nan 0.000 0.440 150 S N 2.738 118.398 115.700 -0.067 0.000 2.720 150 S HA 0.563 5.045 4.470 0.020 0.000 0.278 150 S C -1.730 172.799 174.600 -0.120 0.000 1.172 150 S CA -0.579 57.614 58.200 -0.012 0.000 1.019 150 S CB 0.435 63.629 63.200 -0.009 0.000 1.049 150 S HN 0.556 nan 8.310 nan 0.000 0.483 151 Y N 4.894 125.226 120.300 0.053 0.000 2.330 151 Y HA 0.503 5.063 4.550 0.018 0.000 0.336 151 Y C -1.618 174.322 175.900 0.066 0.000 1.036 151 Y CA -1.458 56.683 58.100 0.070 0.000 1.125 151 Y CB 1.150 39.658 38.460 0.080 0.000 1.194 151 Y HN 0.503 nan 8.280 nan 0.000 0.469 152 P HA 0.226 nan 4.420 nan 0.000 0.278 152 P C -0.637 176.783 177.300 0.200 0.000 1.258 152 P CA -0.323 62.864 63.100 0.145 0.000 0.811 152 P CB 1.856 33.612 31.700 0.094 0.000 1.063 153 D N -0.990 119.507 120.400 0.162 0.000 2.388 153 D HA 0.038 4.690 4.640 0.020 0.000 0.208 153 D C 0.538 177.004 176.300 0.276 0.000 1.035 153 D CA 0.501 54.597 54.000 0.160 0.000 0.875 153 D CB 0.148 40.998 40.800 0.084 0.000 0.984 153 D HN 0.235 nan 8.370 nan 0.000 0.508 154 V N -0.554 119.508 119.914 0.246 0.000 2.837 154 V HA 0.431 4.562 4.120 0.020 0.000 0.310 154 V C 0.119 176.271 176.094 0.097 0.000 1.059 154 V CA -1.299 61.155 62.300 0.257 0.000 1.004 154 V CB 1.570 33.462 31.823 0.115 0.000 1.045 154 V HN -0.112 nan 8.190 nan 0.000 0.465 155 L N 3.488 124.633 121.223 -0.130 0.000 2.455 155 L HA 0.385 4.736 4.340 0.020 0.000 0.272 155 L C 0.209 176.810 176.870 -0.448 0.000 1.174 155 L CA 0.707 55.105 54.840 -0.736 0.000 0.869 155 L CB -0.108 41.488 42.059 -0.773 0.000 1.130 155 L HN 0.747 nan 8.230 nan 0.000 0.474 156 K N 4.025 124.138 120.400 -0.478 0.000 2.156 156 K HA 0.536 4.868 4.320 0.020 0.000 0.254 156 K C -0.972 175.364 176.600 -0.440 0.000 0.950 156 K CA -0.403 55.661 56.287 -0.371 0.000 0.849 156 K CB 1.651 34.005 32.500 -0.243 0.000 1.100 156 K HN 0.589 nan 8.250 nan 0.000 0.434 157 c N 1.580 119.820 118.600 -0.600 0.000 2.707 157 c HA 0.715 5.296 4.570 0.020 0.000 0.313 157 c C -0.933 172.843 174.090 -0.524 0.000 1.209 157 c CA -0.804 55.136 56.329 -0.648 0.000 1.635 157 c CB 1.388 43.349 42.510 -0.915 0.000 2.206 157 c HN 0.766 nan 8.230 nan 0.000 0.485 158 L N 2.654 123.762 121.223 -0.192 0.000 2.526 158 L HA 0.538 4.889 4.340 0.020 0.000 0.263 158 L C -1.257 175.692 176.870 0.131 0.000 0.943 158 L CA -0.203 54.664 54.840 0.044 0.000 0.859 158 L CB 1.320 43.413 42.059 0.057 0.000 1.313 158 L HN 0.485 nan 8.230 nan 0.000 0.406 159 K N 4.038 124.580 120.400 0.236 0.000 2.227 159 K HA 0.862 5.193 4.320 0.020 0.000 0.280 159 K C -0.841 175.899 176.600 0.234 0.000 1.041 159 K CA -0.279 56.124 56.287 0.194 0.000 0.905 159 K CB 1.660 34.273 32.500 0.188 0.000 1.068 159 K HN 0.757 nan 8.250 nan 0.000 0.470 160 A N 4.726 127.608 122.820 0.104 0.000 2.517 160 A HA 0.581 4.912 4.320 0.020 0.000 0.297 160 A C -2.797 174.707 177.584 -0.133 0.000 1.050 160 A CA -1.350 50.661 52.037 -0.043 0.000 0.694 160 A CB 1.846 20.839 19.000 -0.010 0.000 1.277 160 A HN 0.375 nan 8.150 nan 0.000 0.400 161 P HA 0.499 nan 4.420 nan 0.000 0.284 161 P C -0.429 176.806 177.300 -0.107 0.000 1.258 161 P CA -0.371 62.637 63.100 -0.154 0.000 0.824 161 P CB 0.797 32.395 31.700 -0.170 0.000 1.038 162 I N 1.851 122.388 120.570 -0.055 0.000 2.618 162 I HA 0.045 4.227 4.170 0.020 0.000 0.284 162 I C 0.913 177.031 176.117 0.001 0.000 1.146 162 I CA 0.042 61.346 61.300 0.007 0.000 1.425 162 I CB -0.120 37.826 38.000 -0.090 0.000 1.383 162 I HN 0.131 nan 8.210 nan 0.000 0.562 163 L N 5.138 126.396 121.223 0.059 0.000 2.387 163 L HA 0.319 4.671 4.340 0.020 0.000 0.266 163 L C 0.686 177.582 176.870 0.044 0.000 1.059 163 L CA -0.657 54.201 54.840 0.030 0.000 0.801 163 L CB 1.396 43.476 42.059 0.036 0.000 1.223 163 L HN 0.692 nan 8.230 nan 0.000 0.456 164 S N -1.044 114.672 115.700 0.025 0.000 2.568 164 S HA -0.012 4.469 4.470 0.020 0.000 0.282 164 S C 0.571 175.200 174.600 0.048 0.000 1.338 164 S CA -0.621 57.595 58.200 0.027 0.000 1.045 164 S CB 0.668 63.878 63.200 0.016 0.000 0.873 164 S HN 0.606 nan 8.310 nan 0.000 0.516 165 D N 1.930 122.360 120.400 0.050 0.000 2.218 165 D HA -0.114 4.538 4.640 0.020 0.000 0.204 165 D C 2.165 178.500 176.300 0.059 0.000 0.976 165 D CA 1.710 55.751 54.000 0.068 0.000 0.853 165 D CB -0.277 40.560 40.800 0.062 0.000 0.939 165 D HN 0.788 nan 8.370 nan 0.000 0.481 166 S N 0.856 116.581 115.700 0.041 0.000 2.368 166 S HA -0.169 4.312 4.470 0.020 0.000 0.224 166 S C 2.172 176.791 174.600 0.033 0.000 1.029 166 S CA 1.456 59.676 58.200 0.035 0.000 0.988 166 S CB -0.431 62.783 63.200 0.023 0.000 0.838 166 S HN 0.272 nan 8.310 nan 0.000 0.462 167 S N 0.870 116.587 115.700 0.029 0.000 2.382 167 S HA -0.157 4.325 4.470 0.020 0.000 0.228 167 S C 2.107 176.725 174.600 0.029 0.000 1.027 167 S CA 0.971 59.182 58.200 0.019 0.000 0.991 167 S CB -1.287 61.923 63.200 0.016 0.000 0.823 167 S HN 0.678 nan 8.310 nan 0.000 0.469 168 c N 1.816 120.453 118.600 0.061 0.000 2.436 168 c HA 0.095 4.676 4.570 0.020 0.000 0.277 168 c C 2.730 176.900 174.090 0.133 0.000 1.241 168 c CA 1.314 57.705 56.329 0.103 0.000 1.721 168 c CB -1.252 41.325 42.510 0.111 0.000 2.043 168 c HN 0.699 nan 8.230 nan 0.000 0.472 169 K N 0.434 120.897 120.400 0.105 0.000 2.217 169 K HA -0.053 4.279 4.320 0.020 0.000 0.202 169 K C 2.226 178.875 176.600 0.081 0.000 1.051 169 K CA 1.478 57.834 56.287 0.115 0.000 0.952 169 K CB -0.138 32.415 32.500 0.088 0.000 0.736 169 K HN 0.420 nan 8.250 nan 0.000 0.453 170 S N 0.833 116.555 115.700 0.037 0.000 2.383 170 S HA -0.105 4.376 4.470 0.020 0.000 0.227 170 S C 2.064 176.635 174.600 -0.048 0.000 1.026 170 S CA 1.136 59.337 58.200 0.002 0.000 0.981 170 S CB -0.102 63.093 63.200 -0.008 0.000 0.818 170 S HN 0.428 nan 8.310 nan 0.000 0.472 171 A N -0.008 122.743 122.820 -0.116 0.000 1.969 171 A HA 0.034 4.366 4.320 0.020 0.000 0.218 171 A C 0.388 177.683 177.584 -0.482 0.000 1.169 171 A CA 1.007 52.824 52.037 -0.367 0.000 0.635 171 A CB -0.277 18.402 19.000 -0.535 0.000 0.810 171 A HN 0.539 nan 8.150 nan 0.000 0.445 172 Y N -0.863 119.474 120.300 0.062 0.000 2.511 172 Y HA 0.334 4.895 4.550 0.019 0.000 0.356 172 Y C -2.790 173.178 175.900 0.114 0.000 1.002 172 Y CA -3.386 54.788 58.100 0.125 0.000 1.127 172 Y CB 0.198 38.779 38.460 0.201 0.000 1.137 172 Y HN 0.080 nan 8.280 nan 0.000 0.652 173 P HA 0.111 nan 4.420 nan 0.000 0.262 173 P C 1.041 178.413 177.300 0.120 0.000 1.199 173 P CA 1.552 64.722 63.100 0.117 0.000 0.763 173 P CB 0.639 32.381 31.700 0.069 0.000 0.790 174 G N 3.284 112.148 108.800 0.108 0.000 2.176 174 G HA2 -0.301 3.671 3.960 0.020 0.000 0.253 174 G HA3 -0.301 3.671 3.960 0.020 0.000 0.253 174 G C 0.739 175.691 174.900 0.087 0.000 0.979 174 G CA 0.062 45.209 45.100 0.079 0.000 0.641 174 G HN 0.564 nan 8.290 nan 0.000 0.530 175 Q N -0.767 119.124 119.800 0.152 0.000 2.280 175 Q HA 0.350 4.701 4.340 0.020 0.000 0.228 175 Q C 0.625 176.758 176.000 0.221 0.000 0.857 175 Q CA -0.051 55.841 55.803 0.147 0.000 0.939 175 Q CB 1.061 29.916 28.738 0.196 0.000 1.114 175 Q HN 0.496 nan 8.270 nan 0.000 0.514 176 I N 2.491 123.193 120.570 0.221 0.000 2.331 176 I HA 0.167 4.349 4.170 0.020 0.000 0.292 176 I C 0.823 177.024 176.117 0.140 0.000 0.998 176 I CA 0.059 61.483 61.300 0.206 0.000 1.267 176 I CB 0.943 39.048 38.000 0.176 0.000 1.386 176 I HN 0.043 nan 8.210 nan 0.000 0.476 177 T N 1.070 115.706 114.554 0.136 0.000 2.922 177 T HA 0.293 4.654 4.350 0.020 0.000 0.281 177 T C 1.154 175.913 174.700 0.099 0.000 1.005 177 T CA -0.263 61.897 62.100 0.099 0.000 0.982 177 T CB 1.274 70.193 68.868 0.086 0.000 1.158 177 T HN 0.555 nan 8.240 nan 0.000 0.566 178 S N 0.202 115.945 115.700 0.071 0.000 2.507 178 S HA -0.070 4.411 4.470 0.020 0.000 0.235 178 S C 1.086 175.731 174.600 0.075 0.000 0.988 178 S CA 0.261 58.497 58.200 0.061 0.000 0.944 178 S CB -0.660 62.556 63.200 0.027 0.000 0.762 178 S HN 0.689 nan 8.310 nan 0.000 0.526 179 N N 1.009 119.769 118.700 0.101 0.000 2.314 179 N HA 0.340 5.092 4.740 0.020 0.000 0.200 179 N C -0.236 175.407 175.510 0.221 0.000 1.135 179 N CA 0.327 53.474 53.050 0.161 0.000 0.835 179 N CB 0.084 38.681 38.487 0.182 0.000 0.989 179 N HN 0.555 nan 8.380 nan 0.000 0.478 180 M N 0.054 119.772 119.600 0.196 0.000 2.619 180 M HA 0.486 4.978 4.480 0.020 0.000 0.297 180 M C -1.218 175.221 176.300 0.231 0.000 1.229 180 M CA -1.077 54.319 55.300 0.161 0.000 0.860 180 M CB 2.647 35.314 32.600 0.112 0.000 1.741 180 M HN -0.056 nan 8.290 nan 0.000 0.462 181 F N -1.098 118.889 119.950 0.062 0.000 2.645 181 F HA 0.830 5.367 4.527 0.017 0.000 0.310 181 F C -1.565 174.273 175.800 0.064 0.000 1.102 181 F CA -1.200 56.834 58.000 0.057 0.000 0.952 181 F CB 0.840 39.876 39.000 0.060 0.000 1.326 181 F HN 0.530 nan 8.300 nan 0.000 0.456 182 c N 2.274 120.979 118.600 0.173 0.000 2.370 182 c HA 0.928 5.510 4.570 0.020 0.000 0.354 182 c C 0.119 174.376 174.090 0.278 0.000 1.218 182 c CA -0.104 56.286 56.329 0.102 0.000 2.154 182 c CB 0.532 43.087 42.510 0.074 0.000 2.391 182 c HN 1.048 nan 8.230 nan 0.000 0.540 183 A N 2.230 125.212 122.820 0.270 0.000 2.446 183 A HA 0.660 4.991 4.320 0.020 0.000 0.282 183 A C -1.492 176.162 177.584 0.117 0.000 1.102 183 A CA -0.359 51.778 52.037 0.166 0.000 0.737 183 A CB 0.350 19.394 19.000 0.074 0.000 1.212 183 A HN 0.798 nan 8.150 nan 0.000 0.434 184 Y N 2.865 123.197 120.300 0.053 0.000 2.341 184 Y HA 0.326 4.887 4.550 0.017 0.000 0.340 184 Y C 1.231 177.146 175.900 0.024 0.000 0.997 184 Y CA -0.482 57.639 58.100 0.035 0.000 1.149 184 Y CB 1.304 39.782 38.460 0.031 0.000 1.171 184 Y HN 0.642 nan 8.280 nan 0.000 0.494 185 L N 2.076 123.376 121.223 0.129 0.000 2.362 185 L HA -0.123 4.229 4.340 0.020 0.000 0.219 185 L C 2.291 179.203 176.870 0.070 0.000 1.134 185 L CA 1.264 56.146 54.840 0.070 0.000 0.807 185 L CB -0.500 41.579 42.059 0.034 0.000 0.927 185 L HN 0.911 nan 8.230 nan 0.000 0.447 186 E N 0.909 121.167 120.200 0.098 0.000 2.347 186 E HA 0.201 4.563 4.350 0.020 0.000 0.196 186 E C 1.255 177.884 176.600 0.049 0.000 1.008 186 E CA 0.721 57.159 56.400 0.062 0.000 0.852 186 E CB -0.469 29.266 29.700 0.058 0.000 0.783 186 E HN 0.550 nan 8.360 nan 0.000 0.505 187 G N 0.584 109.430 108.800 0.076 0.000 3.402 187 G HA2 -0.044 3.928 3.960 0.020 0.000 0.686 187 G HA3 -0.044 3.928 3.960 0.020 0.000 0.686 187 G C -0.113 174.804 174.900 0.027 0.000 0.983 187 G CA -0.187 44.947 45.100 0.056 0.000 0.821 187 G HN 0.777 nan 8.290 nan 0.000 0.500 188 K N 0.507 120.915 120.400 0.013 0.000 7.156 188 K HA -0.023 4.309 4.320 0.020 0.000 0.723 188 K C -0.419 176.280 176.600 0.165 0.000 2.501 188 K CA 1.574 57.891 56.287 0.051 0.000 1.807 188 K CB -0.135 32.321 32.500 -0.072 0.000 1.947 188 K HN 1.156 nan 8.250 nan 0.000 0.300 189 D N -0.145 120.331 120.400 0.127 0.000 2.807 189 D HA 0.239 4.891 4.640 0.020 0.000 0.279 189 D C -0.928 175.434 176.300 0.103 0.000 1.247 189 D CA 0.246 54.328 54.000 0.136 0.000 0.749 189 D CB 1.146 42.008 40.800 0.104 0.000 1.264 189 D HN 0.346 nan 8.370 nan 0.000 0.421 190 S N -0.363 115.413 115.700 0.126 0.000 2.686 190 S HA 0.808 5.290 4.470 0.020 0.000 0.270 190 S C 0.082 174.717 174.600 0.059 0.000 1.194 190 S CA -0.367 57.894 58.200 0.102 0.000 0.990 190 S CB 1.469 64.771 63.200 0.171 0.000 1.029 190 S HN 0.770 nan 8.310 nan 0.000 0.560 191 c N -0.696 117.941 118.600 0.062 0.000 3.284 191 c HA 0.393 4.975 4.570 0.020 0.000 0.348 191 c C -1.413 172.738 174.090 0.101 0.000 1.448 191 c CA -0.619 55.742 56.329 0.053 0.000 1.223 191 c CB 0.923 43.440 42.510 0.012 0.000 1.588 191 c HN 0.969 nan 8.230 nan 0.000 0.451 192 Q N 0.910 120.778 119.800 0.113 0.000 2.368 192 Q HA 0.299 4.651 4.340 0.020 0.000 0.331 192 Q C 1.142 177.316 176.000 0.291 0.000 1.086 192 Q CA 1.667 57.585 55.803 0.192 0.000 1.031 192 Q CB -0.275 28.585 28.738 0.204 0.000 1.125 192 Q HN 1.699 nan 8.270 nan 0.000 0.389 193 G N 3.225 112.227 108.800 0.336 0.000 2.234 193 G HA2 -0.237 3.735 3.960 0.020 0.000 0.235 193 G HA3 -0.237 3.735 3.960 0.020 0.000 0.235 193 G C 0.433 175.594 174.900 0.436 0.000 0.997 193 G CA 0.204 45.579 45.100 0.458 0.000 0.623 193 G HN 0.596 nan 8.290 nan 0.000 0.514 194 D N 1.082 121.656 120.400 0.290 0.000 2.348 194 D HA 0.185 4.836 4.640 0.020 0.000 0.211 194 D C 1.315 177.733 176.300 0.198 0.000 0.998 194 D CA 0.684 54.821 54.000 0.228 0.000 0.873 194 D CB 0.091 40.981 40.800 0.150 0.000 0.925 194 D HN 0.363 nan 8.370 nan 0.000 0.524 195 S N -0.268 115.559 115.700 0.210 0.000 2.642 195 S HA 0.221 4.702 4.470 0.020 0.000 0.308 195 S C 1.585 176.219 174.600 0.057 0.000 1.255 195 S CA 0.925 59.243 58.200 0.197 0.000 1.057 195 S CB 0.681 64.094 63.200 0.355 0.000 0.785 195 S HN 0.502 nan 8.310 nan 0.000 0.500 196 G N 2.283 111.092 108.800 0.014 0.000 2.225 196 G HA2 -0.196 3.776 3.960 0.020 0.000 0.254 196 G HA3 -0.196 3.776 3.960 0.020 0.000 0.254 196 G C 0.429 175.360 174.900 0.053 0.000 0.988 196 G CA 0.008 45.093 45.100 -0.025 0.000 0.625 196 G HN 1.138 nan 8.290 nan 0.000 0.527 197 G N 0.628 109.487 108.800 0.098 0.000 2.616 197 G HA2 0.609 4.581 3.960 0.020 0.000 0.268 197 G HA3 0.609 4.581 3.960 0.020 0.000 0.268 197 G C -1.974 173.001 174.900 0.124 0.000 1.213 197 G CA -0.330 44.840 45.100 0.116 0.000 0.926 197 G HN 0.322 nan 8.290 nan 0.000 0.523 198 P HA 0.307 nan 4.420 nan 0.000 0.282 198 P C -0.730 176.620 177.300 0.083 0.000 1.249 198 P CA -0.393 62.791 63.100 0.141 0.000 0.806 198 P CB 1.771 33.639 31.700 0.279 0.000 0.984 199 V N 3.717 123.654 119.914 0.038 0.000 2.350 199 V HA 0.231 4.363 4.120 0.020 0.000 0.285 199 V C 0.216 176.310 176.094 -0.001 0.000 1.014 199 V CA -0.649 61.631 62.300 -0.033 0.000 0.831 199 V CB 1.714 33.453 31.823 -0.141 0.000 1.000 199 V HN 0.261 nan 8.190 nan 0.000 0.433 200 V N 4.317 124.227 119.914 -0.006 0.000 2.384 200 V HA 0.459 4.591 4.120 0.020 0.000 0.287 200 V C -0.251 175.823 176.094 -0.033 0.000 1.020 200 V CA -0.308 61.965 62.300 -0.045 0.000 0.850 200 V CB 1.637 33.414 31.823 -0.076 0.000 0.987 200 V HN 0.995 nan 8.190 nan 0.000 0.436 201 c N 2.781 121.349 118.600 -0.054 0.000 2.364 201 c HA 0.562 5.143 4.570 0.020 0.000 0.324 201 c C 0.921 174.978 174.090 -0.054 0.000 1.234 201 c CA -0.817 55.480 56.329 -0.053 0.000 1.417 201 c CB 0.415 42.876 42.510 -0.081 0.000 2.101 201 c HN 0.998 nan 8.230 nan 0.000 0.466 202 S N 1.360 117.037 115.700 -0.038 0.000 3.682 202 S HA -0.117 4.364 4.470 0.020 0.000 0.354 202 S C 1.228 175.805 174.600 -0.038 0.000 1.034 202 S CA 1.652 59.832 58.200 -0.033 0.000 1.084 202 S CB -1.460 61.717 63.200 -0.039 0.000 0.903 202 S HN 2.466 nan 8.310 nan 0.000 0.470 203 G N -0.706 108.069 108.800 -0.042 0.000 2.155 203 G HA2 -0.334 3.638 3.960 0.020 0.000 0.257 203 G HA3 -0.334 3.638 3.960 0.020 0.000 0.257 203 G C 0.018 174.864 174.900 -0.090 0.000 0.983 203 G CA 0.977 46.042 45.100 -0.058 0.000 0.676 203 G HN 0.572 nan 8.290 nan 0.000 0.528 210 Q N 2.205 122.018 119.800 0.022 0.000 2.378 210 Q HA 0.522 4.873 4.340 0.020 0.000 0.216 210 Q C 0.579 176.722 176.000 0.239 0.000 0.892 210 Q CA 0.806 56.639 55.803 0.050 0.000 0.931 210 Q CB 1.872 30.562 28.738 -0.080 0.000 1.086 210 Q HN 0.756 nan 8.270 nan 0.000 0.528 211 G N 0.163 109.119 108.800 0.261 0.000 2.690 211 G HA2 0.676 4.647 3.960 0.020 0.000 0.291 211 G HA3 0.676 4.647 3.960 0.020 0.000 0.291 211 G C -1.373 173.633 174.900 0.176 0.000 1.403 211 G CA -0.577 44.724 45.100 0.336 0.000 0.864 211 G HN 0.016 nan 8.290 nan 0.000 0.480 212 I N 0.559 121.236 120.570 0.178 0.000 2.498 212 I HA 0.269 4.451 4.170 0.020 0.000 0.290 212 I C -0.012 176.251 176.117 0.243 0.000 1.032 212 I CA -1.123 60.274 61.300 0.161 0.000 1.073 212 I CB 2.411 40.468 38.000 0.094 0.000 1.251 212 I HN 0.156 nan 8.210 nan 0.000 0.426 213 V N 4.958 125.031 119.914 0.265 0.000 2.475 213 V HA -0.027 4.105 4.120 0.020 0.000 0.292 213 V C 0.804 176.985 176.094 0.145 0.000 1.003 213 V CA 0.774 63.221 62.300 0.245 0.000 1.120 213 V CB 0.553 32.515 31.823 0.231 0.000 0.937 213 V HN 0.985 nan 8.190 nan 0.000 0.476 214 S N 5.026 120.726 115.700 0.000 0.000 3.334 214 S HA 0.368 4.850 4.470 0.020 0.000 0.224 214 S C 0.061 174.765 174.600 0.172 0.000 0.959 214 S CA 0.047 58.360 58.200 0.189 0.000 0.815 214 S CB 0.538 63.831 63.200 0.154 0.000 0.861 214 S HN 0.880 nan 8.310 nan 0.000 0.596 215 W N 0.093 121.231 121.300 -0.270 0.000 2.962 215 W HA 0.651 5.323 4.660 0.020 0.000 0.405 215 W C -0.416 175.909 176.519 -0.324 0.000 1.121 215 W CA -0.401 56.782 57.345 -0.271 0.000 1.164 215 W CB 0.318 29.620 29.460 -0.263 0.000 1.489 215 W HN 0.685 nan 8.180 nan 0.000 0.599 216 G N 0.221 109.015 108.800 -0.010 0.000 2.325 216 G HA2 0.385 4.357 3.960 0.020 0.000 0.297 216 G HA3 0.385 4.357 3.960 0.020 0.000 0.297 216 G C -1.931 173.093 174.900 0.207 0.000 1.448 216 G CA -0.132 44.881 45.100 -0.145 0.000 0.838 216 G HN 0.700 nan 8.290 nan 0.000 0.579 220 c N 0.752 119.381 118.600 0.048 0.000 3.471 220 c HA 0.807 5.389 4.570 0.020 0.000 0.191 220 c C -0.534 173.578 174.090 0.037 0.000 1.480 220 c CA -0.688 55.664 56.329 0.039 0.000 1.281 220 c CB -0.640 41.885 42.510 0.025 0.000 1.898 220 c HN 0.637 nan 8.230 nan 0.000 0.533 221 Q N 0.439 120.264 119.800 0.042 0.000 2.896 221 Q HA 0.155 4.507 4.340 0.020 0.000 0.241 221 Q C -1.098 174.916 176.000 0.024 0.000 0.999 221 Q CA -0.345 55.476 55.803 0.030 0.000 0.912 221 Q CB 0.892 29.649 28.738 0.031 0.000 2.012 221 Q HN 0.594 nan 8.270 nan 0.000 0.489 222 K N 1.321 121.730 120.400 0.014 0.000 2.448 222 K HA 0.079 4.411 4.320 0.020 0.000 0.278 222 K C -0.151 176.441 176.600 -0.014 0.000 1.009 222 K CA 0.757 57.049 56.287 0.008 0.000 0.995 222 K CB 0.019 32.521 32.500 0.004 0.000 0.917 222 K HN 0.688 nan 8.250 nan 0.000 0.481 223 N N 2.099 120.787 118.700 -0.020 0.000 2.714 223 N HA -0.174 4.578 4.740 0.020 0.000 0.250 223 N C -1.220 174.208 175.510 -0.136 0.000 1.117 223 N CA 0.653 53.666 53.050 -0.062 0.000 0.719 223 N CB -0.267 38.180 38.487 -0.066 0.000 1.081 223 N HN 0.463 nan 8.380 nan 0.000 0.557 224 K N -0.192 120.157 120.400 -0.086 0.000 2.920 224 K HA 0.265 4.596 4.320 0.020 0.000 0.175 224 K C -2.543 174.087 176.600 0.050 0.000 1.099 224 K CA -1.204 55.020 56.287 -0.105 0.000 0.939 224 K CB 1.461 33.945 32.500 -0.027 0.000 1.148 224 K HN 0.111 nan 8.250 nan 0.000 0.613 225 P HA 0.073 nan 4.420 nan 0.000 0.274 225 P C 0.445 177.766 177.300 0.035 0.000 1.256 225 P CA -0.171 62.976 63.100 0.079 0.000 0.795 225 P CB 0.791 32.531 31.700 0.068 0.000 1.038 226 G N -0.380 108.398 108.800 -0.035 0.000 2.467 226 G HA2 0.427 4.399 3.960 0.020 0.000 0.257 226 G HA3 0.427 4.399 3.960 0.020 0.000 0.257 226 G C -0.628 173.861 174.900 -0.684 0.000 1.227 226 G CA -0.396 44.492 45.100 -0.353 0.000 0.835 226 G HN 0.331 nan 8.290 nan 0.000 0.556 227 V N 1.773 120.995 119.914 -1.152 0.000 2.459 227 V HA 0.464 4.595 4.120 0.020 0.000 0.295 227 V C -0.965 174.358 176.094 -1.285 0.000 1.029 227 V CA -0.638 60.920 62.300 -1.236 0.000 0.874 227 V CB 0.833 31.518 31.823 -1.896 0.000 0.985 227 V HN 0.625 nan 8.190 nan 0.000 0.438 228 Y N 0.738 120.627 120.300 -0.684 0.000 2.499 228 Y HA 0.490 5.053 4.550 0.021 0.000 0.347 228 Y C 0.786 176.428 175.900 -0.430 0.000 0.987 228 Y CA -0.908 56.826 58.100 -0.611 0.000 1.044 228 Y CB 1.823 39.679 38.460 -1.006 0.000 1.245 228 Y HN 0.538 nan 8.280 nan 0.000 0.461 229 T N 2.404 116.960 114.554 0.003 0.000 2.888 229 T HA 0.051 4.412 4.350 0.020 0.000 0.301 229 T C 0.090 174.957 174.700 0.279 0.000 1.001 229 T CA -0.425 61.743 62.100 0.114 0.000 1.147 229 T CB 0.142 69.046 68.868 0.059 0.000 0.931 229 T HN 0.399 nan 8.240 nan 0.000 0.541 230 K N 3.830 124.470 120.400 0.401 0.000 2.127 230 K HA 0.212 4.544 4.320 0.020 0.000 0.261 230 K C 1.016 177.871 176.600 0.425 0.000 1.129 230 K CA -0.295 56.297 56.287 0.507 0.000 0.993 230 K CB -0.278 32.464 32.500 0.403 0.000 1.410 230 K HN 0.389 nan 8.250 nan 0.000 0.380 231 V N 2.999 123.138 119.914 0.374 0.000 2.568 231 V HA -0.333 3.799 4.120 0.020 0.000 0.253 231 V C 2.203 178.462 176.094 0.274 0.000 1.072 231 V CA 1.795 64.305 62.300 0.349 0.000 1.084 231 V CB -0.972 30.983 31.823 0.221 0.000 0.676 231 V HN 0.990 nan 8.190 nan 0.000 0.469 232 c N 0.154 118.842 118.600 0.146 0.000 2.419 232 c HA -0.049 4.533 4.570 0.020 0.000 0.283 232 c C 2.254 176.354 174.090 0.017 0.000 1.373 232 c CA 0.460 56.825 56.329 0.061 0.000 1.781 232 c CB -1.628 40.883 42.510 0.001 0.000 1.886 232 c HN 0.567 nan 8.230 nan 0.000 0.520 233 N N 0.285 118.957 118.700 -0.046 0.000 2.459 233 N HA 0.017 4.769 4.740 0.020 0.000 0.181 233 N C 0.725 175.961 175.510 -0.458 0.000 1.046 233 N CA 1.044 53.915 53.050 -0.297 0.000 0.904 233 N CB -0.414 37.765 38.487 -0.513 0.000 0.964 233 N HN 0.764 nan 8.380 nan 0.000 0.444 234 Y N -1.082 119.284 120.300 0.110 0.000 2.531 234 Y HA 0.268 4.830 4.550 0.019 0.000 0.249 234 Y C 1.750 177.798 175.900 0.247 0.000 1.168 234 Y CA -0.287 57.944 58.100 0.219 0.000 1.226 234 Y CB 0.252 38.866 38.460 0.257 0.000 1.177 234 Y HN -0.197 nan 8.280 nan 0.000 0.527 235 V N -0.955 119.092 119.914 0.222 0.000 2.343 235 V HA -0.288 3.843 4.120 0.020 0.000 0.247 235 V C 2.408 178.571 176.094 0.114 0.000 1.051 235 V CA 2.332 64.718 62.300 0.143 0.000 1.036 235 V CB -0.525 31.341 31.823 0.072 0.000 0.654 235 V HN 0.419 nan 8.190 nan 0.000 0.451 236 S N -1.526 114.248 115.700 0.123 0.000 2.368 236 S HA -0.248 4.233 4.470 0.020 0.000 0.224 236 S C 1.622 176.302 174.600 0.133 0.000 1.029 236 S CA 1.838 60.096 58.200 0.096 0.000 0.988 236 S CB -0.415 62.837 63.200 0.087 0.000 0.838 236 S HN 0.752 nan 8.310 nan 0.000 0.462 237 W N 1.951 123.289 121.300 0.064 0.000 2.358 237 W HA -0.043 4.628 4.660 0.018 0.000 0.303 237 W C 1.654 178.189 176.519 0.028 0.000 1.208 237 W CA 1.341 58.734 57.345 0.080 0.000 1.274 237 W CB -0.493 29.102 29.460 0.224 0.000 1.138 237 W HN 0.288 nan 8.180 nan 0.000 0.515 238 I N 0.839 121.398 120.570 -0.019 0.000 2.142 238 I HA -0.338 3.844 4.170 0.020 0.000 0.240 238 I C 2.449 178.328 176.117 -0.397 0.000 1.078 238 I CA 1.779 62.867 61.300 -0.354 0.000 1.343 238 I CB -0.705 37.253 38.000 -0.071 0.000 1.046 238 I HN -0.090 nan 8.210 nan 0.000 0.405 239 K N 0.270 120.544 120.400 -0.209 0.000 2.063 239 K HA -0.271 4.060 4.320 0.020 0.000 0.208 239 K C 2.177 178.632 176.600 -0.242 0.000 1.048 239 K CA 1.617 57.782 56.287 -0.203 0.000 0.928 239 K CB -0.221 32.219 32.500 -0.101 0.000 0.713 239 K HN 0.226 nan 8.250 nan 0.000 0.442 240 Q N 0.419 120.092 119.800 -0.211 0.000 2.014 240 Q HA -0.172 4.179 4.340 0.020 0.000 0.207 240 Q C 1.931 177.751 176.000 -0.300 0.000 0.993 240 Q CA 2.591 58.276 55.803 -0.197 0.000 0.850 240 Q CB -0.149 28.515 28.738 -0.124 0.000 0.916 240 Q HN 0.230 nan 8.270 nan 0.000 0.417 241 T N 1.176 115.427 114.554 -0.505 0.000 2.737 241 T HA -0.127 4.234 4.350 0.020 0.000 0.265 241 T C 1.795 176.133 174.700 -0.605 0.000 1.038 241 T CA 1.527 63.273 62.100 -0.589 0.000 1.144 241 T CB -0.434 67.836 68.868 -0.998 0.000 0.866 241 T HN 0.588 nan 8.240 nan 0.000 0.434 242 I N 0.369 120.443 120.570 -0.827 0.000 2.394 242 I HA 0.075 4.257 4.170 0.020 0.000 0.251 242 I C 2.566 178.420 176.117 -0.439 0.000 1.136 242 I CA 1.251 61.898 61.300 -1.089 0.000 1.425 242 I CB -0.519 36.580 38.000 -1.502 0.000 1.079 242 I HN 0.102 nan 8.210 nan 0.000 0.425 243 A N 0.563 123.201 122.820 -0.304 0.000 2.067 243 A HA -0.009 4.323 4.320 0.020 0.000 0.219 243 A C 2.229 179.765 177.584 -0.081 0.000 1.158 243 A CA 1.609 53.561 52.037 -0.141 0.000 0.661 243 A CB -0.542 18.387 19.000 -0.119 0.000 0.801 243 A HN 0.521 nan 8.150 nan 0.000 0.452 244 S N -0.154 115.484 115.700 -0.102 0.000 2.554 244 S HA 0.200 4.681 4.470 0.020 0.000 0.226 244 S C 0.364 174.971 174.600 0.011 0.000 0.980 244 S CA -0.514 57.660 58.200 -0.043 0.000 0.939 244 S CB -0.052 63.112 63.200 -0.059 0.000 0.832 244 S HN 0.589 nan 8.310 nan 0.000 0.486 245 N N 0.000 118.738 118.700 0.063 0.000 1.763 245 N HA 0.000 4.752 4.740 0.020 0.000 0.220 245 N CA 0.000 53.176 53.050 0.209 0.000 0.885 245 N CB 0.000 38.657 38.487 0.284 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667