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 3lob_1_A DATA FIRST_RESID 22 DATA SEQUENCE TAPVPQQXXX XXXXXXXXXX XXXXXXXXXX XXXXXTRLSQ PGLAFLKcAF DATA SEQUENCE APPDFNTDPG KGIPDRFEGK VVSRKDVLNQ SISFTAGQDT FILIAPTPGV DATA SEQUENCE AYWSASVPAG TFPTSATTFN PVNYPGFTSM FGTTSTSRSN QVSSFRYASM DATA SEQUENCE NVGIYPTSNL MQFAGSITVW KCPVKLSTVQ FPVATDPATS SLVHTLVGLN DATA SEQUENCE GVLAVGPDNF SESFIKGVFS QSACNEPNFQ FNDILQGIQT LPPANVSLGS DATA SEQUENCE TGQPFTMDSG AEATSGVVGW GNMDTIVIRV SAPEGAVNSA ILKAWScIEY DATA SEQUENCE RPNPNAMLYQ FGHDSPPLDE VALQEYRTVA RSLPVAVIAA 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.700 174.700 0.001 0.000 1.109 22 T CA 0.000 62.100 62.100 0.001 0.000 1.349 22 T CB 0.000 68.868 68.868 0.001 0.000 0.612 23 A N 3.064 125.885 122.820 0.001 0.000 2.274 23 A HA 0.755 5.075 4.320 0.000 0.000 0.309 23 A C -2.417 175.168 177.584 0.001 0.000 1.226 23 A CA -1.289 50.748 52.037 0.001 0.000 0.853 23 A CB -0.348 18.652 19.000 0.001 0.000 1.146 23 A HN 0.544 nan 8.150 nan 0.000 0.518 24 P HA 0.313 nan 4.420 nan 0.000 0.276 24 P C -0.216 177.085 177.300 0.001 0.000 1.235 24 P CA -0.253 62.847 63.100 0.001 0.000 0.772 24 P CB 0.820 32.520 31.700 0.001 0.000 0.871 25 V N 5.648 125.563 119.914 0.001 0.000 3.096 25 V HA 0.204 4.324 4.120 0.000 0.000 0.306 25 V C -1.668 174.427 176.094 0.001 0.000 1.088 25 V CA -0.677 61.623 62.300 0.001 0.000 1.129 25 V CB 0.032 31.855 31.823 0.001 0.000 1.014 25 V HN 0.660 nan 8.190 nan 0.000 0.486 26 P HA 0.528 nan 4.420 nan 0.000 0.306 26 P C -1.507 175.794 177.300 0.001 0.000 1.385 26 P CA -0.822 62.278 63.100 0.001 0.000 0.915 26 P CB 1.666 33.366 31.700 0.001 0.000 1.013 27 Q N 1.501 121.302 119.800 0.001 0.000 2.307 27 Q HA 0.343 4.683 4.340 0.000 0.000 0.262 27 Q C 0.044 176.044 176.000 0.001 0.000 0.961 27 Q CA -0.215 55.589 55.803 0.001 0.000 0.882 27 Q CB 2.037 30.776 28.738 0.001 0.000 1.264 27 Q HN 0.357 nan 8.270 nan 0.000 0.446 58 R N 3.408 123.921 120.500 0.023 0.000 2.997 58 R HA 0.389 4.729 4.340 0.000 0.000 0.358 58 R C 0.104 176.421 176.300 0.028 0.000 1.191 58 R CA -0.789 55.325 56.100 0.024 0.000 1.113 58 R CB -1.740 28.571 30.300 0.018 0.000 1.433 58 R HN 0.535 nan 8.270 nan 0.000 0.584 59 L N 0.022 121.268 121.223 0.038 0.000 2.573 59 L HA 0.130 4.470 4.340 0.000 0.000 0.290 59 L C 0.497 177.392 176.870 0.042 0.000 1.247 59 L CA -0.146 54.722 54.840 0.047 0.000 0.876 59 L CB -0.181 41.921 42.059 0.071 0.000 1.123 59 L HN 0.332 nan 8.230 nan 0.000 0.505 60 S N 1.308 117.028 115.700 0.034 0.000 2.559 60 S HA -0.048 4.422 4.470 0.000 0.000 0.282 60 S C 0.961 175.584 174.600 0.038 0.000 1.336 60 S CA 0.229 58.444 58.200 0.025 0.000 1.037 60 S CB 0.861 64.066 63.200 0.009 0.000 0.853 60 S HN 0.949 nan 8.310 nan 0.000 0.523 61 Q N 1.225 121.042 119.800 0.029 0.000 2.226 61 Q HA -0.055 4.285 4.340 0.000 0.000 0.204 61 Q C -0.908 175.121 176.000 0.048 0.000 0.975 61 Q CA 1.138 56.963 55.803 0.036 0.000 0.866 61 Q CB -1.293 27.458 28.738 0.022 0.000 0.915 61 Q HN 0.680 nan 8.270 nan 0.000 0.440 62 P HA -0.021 nan 4.420 nan 0.000 0.222 62 P C 1.131 178.509 177.300 0.131 0.000 1.153 62 P CA 1.753 64.880 63.100 0.044 0.000 0.798 62 P CB -0.190 31.501 31.700 -0.014 0.000 0.796 63 G N -0.058 108.828 108.800 0.143 0.000 2.813 63 G HA2 -0.049 3.911 3.960 0.000 0.000 0.209 63 G HA3 -0.049 3.911 3.960 0.000 0.000 0.209 63 G C 1.388 176.439 174.900 0.253 0.000 1.150 63 G CA -0.101 45.178 45.100 0.299 0.000 0.785 63 G HN 0.255 nan 8.290 nan 0.000 0.535 64 L N -0.126 121.190 121.223 0.155 0.000 2.168 64 L HA 0.322 4.662 4.340 0.000 0.000 0.203 64 L C 2.821 179.753 176.870 0.104 0.000 1.078 64 L CA 1.222 56.128 54.840 0.109 0.000 0.780 64 L CB -0.008 42.096 42.059 0.076 0.000 0.939 64 L HN 0.208 nan 8.230 nan 0.000 0.451 65 A N -0.602 122.287 122.820 0.115 0.000 2.021 65 A HA -0.144 4.176 4.320 0.000 0.000 0.216 65 A C 1.949 179.615 177.584 0.137 0.000 1.163 65 A CA 0.814 52.912 52.037 0.101 0.000 0.676 65 A CB -0.619 18.430 19.000 0.081 0.000 0.818 65 A HN 0.576 nan 8.150 nan 0.000 0.453 66 F N 0.440 120.408 119.950 0.031 0.000 2.098 66 F HA -0.030 4.497 4.527 0.000 0.000 0.294 66 F C 1.695 177.531 175.800 0.060 0.000 1.107 66 F CA 1.121 59.136 58.000 0.027 0.000 1.234 66 F CB -0.292 38.705 39.000 -0.005 0.000 1.002 66 F HN 0.079 nan 8.300 nan 0.000 0.472 67 L N 1.061 122.114 121.223 -0.283 0.000 2.131 67 L HA -0.182 4.158 4.340 0.000 0.000 0.210 67 L C 2.227 179.052 176.870 -0.074 0.000 1.092 67 L CA 1.724 56.410 54.840 -0.256 0.000 0.759 67 L CB -1.271 40.830 42.059 0.071 0.000 0.903 67 L HN 0.300 nan 8.230 nan 0.000 0.435 68 K N -1.719 118.670 120.400 -0.017 0.000 2.288 68 K HA -0.133 4.187 4.320 0.000 0.000 0.201 68 K C 2.221 178.796 176.600 -0.041 0.000 1.048 68 K CA 0.845 57.136 56.287 0.007 0.000 0.956 68 K CB -0.168 32.344 32.500 0.021 0.000 0.746 68 K HN 0.297 nan 8.250 nan 0.000 0.461 69 c N 0.743 119.300 118.600 -0.073 0.000 2.429 69 c HA -0.074 4.496 4.570 0.000 0.000 0.277 69 c C 2.862 176.907 174.090 -0.075 0.000 1.262 69 c CA 1.066 57.379 56.329 -0.026 0.000 1.733 69 c CB -0.686 41.838 42.510 0.023 0.000 2.010 69 c HN 0.561 nan 8.230 nan 0.000 0.483 70 A N -0.210 122.401 122.820 -0.349 0.000 1.873 70 A HA -0.000 4.320 4.320 0.000 0.000 0.215 70 A C 1.310 178.471 177.584 -0.704 0.000 1.186 70 A CA 1.621 53.246 52.037 -0.686 0.000 0.616 70 A CB -0.554 17.665 19.000 -1.303 0.000 0.823 70 A HN 0.630 nan 8.150 nan 0.000 0.442 71 F N -1.228 118.765 119.950 0.071 0.000 2.735 71 F HA 0.630 5.157 4.527 0.000 0.000 0.308 71 F C 0.594 176.437 175.800 0.072 0.000 1.112 71 F CA -0.469 57.594 58.000 0.106 0.000 1.235 71 F CB -0.020 38.989 39.000 0.015 0.000 1.027 71 F HN 0.165 nan 8.300 nan 0.000 0.528 72 A N 1.297 124.172 122.820 0.092 0.000 2.271 72 A HA 0.708 5.028 4.320 0.000 0.000 0.317 72 A C -2.442 175.020 177.584 -0.202 0.000 1.245 72 A CA -1.795 50.114 52.037 -0.213 0.000 0.857 72 A CB 0.361 19.200 19.000 -0.268 0.000 1.175 72 A HN -0.055 nan 8.150 nan 0.000 0.512 73 P HA -0.007 nan 4.420 nan 0.000 0.270 73 P C -1.791 175.247 177.300 -0.438 0.000 1.216 73 P CA -0.591 62.324 63.100 -0.308 0.000 0.788 73 P CB 0.326 32.007 31.700 -0.032 0.000 0.883 74 P HA -0.093 nan 4.420 nan 0.000 0.241 74 P C 0.371 177.515 177.300 -0.261 0.000 1.191 74 P CA 1.099 63.793 63.100 -0.675 0.000 0.771 74 P CB 0.052 31.227 31.700 -0.874 0.000 0.929 75 D N -1.207 119.107 120.400 -0.144 0.000 2.348 75 D HA -0.054 4.586 4.640 0.000 0.000 0.211 75 D C 1.237 177.460 176.300 -0.128 0.000 0.998 75 D CA 0.254 54.178 54.000 -0.127 0.000 0.873 75 D CB -0.698 39.998 40.800 -0.173 0.000 0.925 75 D HN 0.121 nan 8.370 nan 0.000 0.524 76 F N 1.208 121.058 119.950 -0.167 0.000 2.661 76 F HA 0.043 4.570 4.527 0.000 0.000 0.298 76 F C 1.094 176.838 175.800 -0.094 0.000 1.137 76 F CA 0.030 57.965 58.000 -0.108 0.000 1.454 76 F CB -0.611 38.336 39.000 -0.088 0.000 1.103 76 F HN -0.102 nan 8.300 nan 0.000 0.577 77 N N 1.179 119.901 118.700 0.036 0.000 2.735 77 N HA -0.201 4.539 4.740 0.000 0.000 0.248 77 N C -0.162 175.362 175.510 0.023 0.000 1.083 77 N CA 0.936 53.983 53.050 -0.005 0.000 0.703 77 N CB -1.526 36.950 38.487 -0.019 0.000 1.005 77 N HN 0.362 nan 8.380 nan 0.000 0.550 78 T N -1.085 113.489 114.554 0.034 0.000 2.928 78 T HA 0.237 4.587 4.350 0.000 0.000 0.305 78 T C 0.344 175.061 174.700 0.029 0.000 1.035 78 T CA -0.175 61.948 62.100 0.039 0.000 1.145 78 T CB 0.939 69.820 68.868 0.021 0.000 0.963 78 T HN 0.307 nan 8.240 nan 0.000 0.545 79 D N 3.279 123.704 120.400 0.043 0.000 2.312 79 D HA 0.182 4.822 4.640 0.000 0.000 0.248 79 D C -1.548 174.792 176.300 0.067 0.000 1.086 79 D CA -2.209 51.821 54.000 0.050 0.000 0.948 79 D CB 0.905 41.735 40.800 0.049 0.000 1.162 79 D HN 0.337 nan 8.370 nan 0.000 0.446 80 P HA -0.022 nan 4.420 nan 0.000 0.222 80 P C 0.934 178.305 177.300 0.119 0.000 1.147 80 P CA 1.147 64.311 63.100 0.108 0.000 0.790 80 P CB -0.018 31.749 31.700 0.111 0.000 0.780 81 G N 0.828 109.677 108.800 0.081 0.000 2.846 81 G HA2 -0.267 3.693 3.960 0.000 0.000 0.660 81 G HA3 -0.267 3.693 3.960 0.000 0.000 0.660 81 G C 0.590 175.468 174.900 -0.037 0.000 1.464 81 G CA -0.016 45.105 45.100 0.035 0.000 0.891 81 G HN 0.149 nan 8.290 nan 0.000 0.552 82 K N 0.473 120.764 120.400 -0.183 0.000 2.173 82 K HA 0.074 4.394 4.320 0.000 0.000 0.207 82 K C 1.828 178.411 176.600 -0.027 0.000 1.046 82 K CA 2.323 58.381 56.287 -0.383 0.000 0.929 82 K CB -0.241 32.100 32.500 -0.265 0.000 0.720 82 K HN 1.790 nan 8.250 nan 0.000 0.453 83 G N -0.388 108.416 108.800 0.006 0.000 2.366 83 G HA2 0.047 4.007 3.960 0.000 0.000 0.190 83 G HA3 0.047 4.007 3.960 0.000 0.000 0.190 83 G C -1.296 173.493 174.900 -0.184 0.000 1.299 83 G CA -0.855 44.254 45.100 0.014 0.000 1.056 83 G HN 0.001 nan 8.290 nan 0.000 0.468 84 I N 2.541 122.900 120.570 -0.352 0.000 2.664 84 I HA 0.387 4.557 4.170 0.000 0.000 0.308 84 I C -1.764 173.960 176.117 -0.655 0.000 0.984 84 I CA -2.193 58.593 61.300 -0.857 0.000 1.213 84 I CB 2.367 39.906 38.000 -0.768 0.000 1.379 84 I HN 0.208 nan 8.210 nan 0.000 0.501 85 P HA 0.094 nan 4.420 nan 0.000 0.220 85 P C -0.828 176.232 177.300 -0.400 0.000 1.806 85 P CA -0.172 62.675 63.100 -0.422 0.000 0.976 85 P CB -0.272 31.220 31.700 -0.348 0.000 1.952 86 D N 1.108 121.296 120.400 -0.353 0.000 2.382 86 D HA 0.044 4.684 4.640 0.000 0.000 0.245 86 D C 1.523 177.770 176.300 -0.089 0.000 1.120 86 D CA -0.285 53.540 54.000 -0.293 0.000 0.890 86 D CB 0.969 41.585 40.800 -0.308 0.000 1.201 86 D HN -0.133 nan 8.370 nan 0.000 0.433 87 R N 2.166 122.616 120.500 -0.083 0.000 2.105 87 R HA -0.114 4.226 4.340 0.000 0.000 0.239 87 R C 0.805 177.156 176.300 0.086 0.000 1.135 87 R CA 0.416 56.506 56.100 -0.016 0.000 0.967 87 R CB -0.682 29.607 30.300 -0.018 0.000 0.861 87 R HN 0.540 nan 8.270 nan 0.000 0.442 88 F N 2.090 121.982 119.950 -0.096 0.000 2.563 88 F HA 0.006 4.533 4.527 0.000 0.000 0.363 88 F C 0.815 176.598 175.800 -0.027 0.000 1.123 88 F CA -0.413 57.562 58.000 -0.043 0.000 1.307 88 F CB 0.620 39.605 39.000 -0.024 0.000 1.115 88 F HN -0.084 nan 8.300 nan 0.000 0.592 89 E N 3.432 123.303 120.200 -0.547 0.000 2.498 89 E HA 0.156 4.506 4.350 0.000 0.000 0.203 89 E C 1.189 177.231 176.600 -0.931 0.000 1.013 89 E CA 0.237 56.355 56.400 -0.470 0.000 0.927 89 E CB 0.355 29.913 29.700 -0.237 0.000 1.012 89 E HN 0.880 nan 8.360 nan 0.000 0.482 90 G N 2.101 109.552 108.800 -2.249 0.000 2.902 90 G HA2 -0.148 3.812 3.960 0.000 0.000 0.240 90 G HA3 -0.148 3.812 3.960 0.000 0.000 0.240 90 G C 0.077 174.893 174.900 -0.140 0.000 1.244 90 G CA -0.157 44.216 45.100 -1.211 0.000 0.862 90 G HN -0.015 nan 8.290 nan 0.000 0.603 91 K N -0.517 119.902 120.400 0.031 0.000 2.339 91 K HA 0.426 4.746 4.320 0.000 0.000 0.286 91 K C -0.009 176.675 176.600 0.139 0.000 1.050 91 K CA -0.153 56.175 56.287 0.067 0.000 0.956 91 K CB 0.662 33.146 32.500 -0.027 0.000 0.990 91 K HN 0.698 nan 8.250 nan 0.000 0.475 92 V N 0.836 120.817 119.914 0.111 0.000 3.120 92 V HA 0.654 4.774 4.120 0.000 0.000 0.303 92 V C -1.203 174.842 176.094 -0.081 0.000 1.238 92 V CA -1.098 61.235 62.300 0.054 0.000 1.008 92 V CB 2.057 33.984 31.823 0.174 0.000 1.064 92 V HN 0.294 nan 8.190 nan 0.000 0.434 93 V N 2.475 122.319 119.914 -0.117 0.000 2.378 93 V HA 0.706 4.826 4.120 0.000 0.000 0.288 93 V C 0.489 176.547 176.094 -0.059 0.000 1.016 93 V CA 0.040 62.209 62.300 -0.219 0.000 0.840 93 V CB 1.152 32.806 31.823 -0.280 0.000 0.994 93 V HN 1.213 nan 8.190 nan 0.000 0.431 94 S N 4.998 120.718 115.700 0.032 0.000 2.616 94 S HA 0.819 5.289 4.470 0.000 0.000 0.277 94 S C -0.357 174.260 174.600 0.028 0.000 1.234 94 S CA -0.829 57.439 58.200 0.114 0.000 1.028 94 S CB 2.025 65.338 63.200 0.189 0.000 0.988 94 S HN 0.797 nan 8.310 nan 0.000 0.522 95 R N 0.528 121.053 120.500 0.042 0.000 2.584 95 R HA 0.346 4.686 4.340 0.000 0.000 0.276 95 R C -1.667 174.643 176.300 0.017 0.000 1.046 95 R CA -0.508 55.574 56.100 -0.031 0.000 0.906 95 R CB 1.641 31.836 30.300 -0.174 0.000 1.215 95 R HN 0.840 nan 8.270 nan 0.000 0.449 96 K N 3.629 124.039 120.400 0.017 0.000 2.292 96 K HA 0.169 4.489 4.320 0.000 0.000 0.270 96 K C -1.108 175.502 176.600 0.016 0.000 1.062 96 K CA -0.500 55.818 56.287 0.052 0.000 0.916 96 K CB 0.792 33.337 32.500 0.075 0.000 1.166 96 K HN 0.469 nan 8.250 nan 0.000 0.458 97 D N 4.048 124.420 120.400 -0.047 0.000 2.316 97 D HA 0.135 4.775 4.640 0.000 0.000 0.245 97 D C -0.552 175.801 176.300 0.089 0.000 1.171 97 D CA -0.153 53.725 54.000 -0.204 0.000 0.856 97 D CB 1.671 41.953 40.800 -0.864 0.000 1.090 97 D HN 0.147 nan 8.370 nan 0.000 0.476 98 V N 3.860 123.921 119.914 0.244 0.000 2.540 98 V HA 0.406 4.526 4.120 0.000 0.000 0.302 98 V C -0.229 176.123 176.094 0.430 0.000 1.035 98 V CA -0.831 61.719 62.300 0.417 0.000 0.873 98 V CB 2.696 34.677 31.823 0.262 0.000 0.992 98 V HN 0.376 nan 8.190 nan 0.000 0.428 99 L N 4.959 126.447 121.223 0.443 0.000 2.439 99 L HA 0.602 4.942 4.340 0.000 0.000 0.270 99 L C -1.216 175.781 176.870 0.211 0.000 0.972 99 L CA -0.176 54.822 54.840 0.263 0.000 0.836 99 L CB 2.094 44.206 42.059 0.088 0.000 1.255 99 L HN 0.685 nan 8.230 nan 0.000 0.404 100 N N 3.988 122.786 118.700 0.164 0.000 2.424 100 N HA 0.318 5.058 4.740 0.000 0.000 0.271 100 N C -1.161 174.417 175.510 0.114 0.000 0.985 100 N CA -0.379 52.762 53.050 0.152 0.000 0.921 100 N CB 2.082 40.646 38.487 0.129 0.000 1.149 100 N HN 0.468 nan 8.380 nan 0.000 0.492 101 Q N 1.820 121.693 119.800 0.121 0.000 2.303 101 Q HA 0.201 4.541 4.340 0.000 0.000 0.267 101 Q C -1.224 174.818 176.000 0.071 0.000 1.011 101 Q CA -0.731 55.129 55.803 0.095 0.000 0.740 101 Q CB 0.933 29.757 28.738 0.143 0.000 1.250 101 Q HN 0.578 nan 8.270 nan 0.000 0.458 102 S N 5.095 120.824 115.700 0.049 0.000 2.465 102 S HA 0.797 5.267 4.470 0.000 0.000 0.279 102 S C 0.265 174.855 174.600 -0.017 0.000 1.201 102 S CA -0.619 57.601 58.200 0.033 0.000 1.053 102 S CB -0.030 63.193 63.200 0.038 0.000 0.953 102 S HN 0.652 nan 8.310 nan 0.000 0.488 103 I N -1.196 119.332 120.570 -0.069 0.000 3.006 103 I HA 0.701 4.871 4.170 0.000 0.000 0.306 103 I C -0.793 175.148 176.117 -0.293 0.000 1.250 103 I CA -1.043 60.145 61.300 -0.187 0.000 0.996 103 I CB 2.123 39.953 38.000 -0.283 0.000 1.261 103 I HN 0.448 nan 8.210 nan 0.000 0.442 104 S N 2.152 117.674 115.700 -0.297 0.000 2.578 104 S HA 0.726 5.196 4.470 0.000 0.000 0.301 104 S C -0.979 173.404 174.600 -0.362 0.000 1.091 104 S CA -0.381 57.680 58.200 -0.231 0.000 1.032 104 S CB 1.308 64.468 63.200 -0.066 0.000 1.064 104 S HN 0.400 nan 8.310 nan 0.000 0.508 105 F N 1.676 121.621 119.950 -0.009 0.000 2.427 105 F HA 0.297 4.824 4.527 0.000 0.000 0.346 105 F C 1.170 176.952 175.800 -0.030 0.000 1.120 105 F CA -0.892 57.093 58.000 -0.025 0.000 1.033 105 F CB 1.027 39.989 39.000 -0.064 0.000 1.126 105 F HN 0.490 nan 8.300 nan 0.000 0.462 106 T N 1.127 115.778 114.554 0.163 0.000 2.793 106 T HA 0.434 4.784 4.350 0.000 0.000 0.289 106 T C 0.368 175.115 174.700 0.079 0.000 0.956 106 T CA -0.861 61.290 62.100 0.086 0.000 1.177 106 T CB 0.320 69.222 68.868 0.057 0.000 0.897 106 T HN 0.769 nan 8.240 nan 0.000 0.533 107 A N 3.064 125.912 122.820 0.048 0.000 2.498 107 A HA 0.557 4.877 4.320 0.000 0.000 0.239 107 A C 1.712 179.305 177.584 0.014 0.000 1.068 107 A CA 0.012 52.061 52.037 0.021 0.000 0.766 107 A CB -0.934 18.073 19.000 0.011 0.000 1.003 107 A HN 2.292 nan 8.150 nan 0.000 0.497 108 G N 0.274 109.077 108.800 0.004 0.000 2.184 108 G HA2 -0.192 3.768 3.960 0.000 0.000 0.264 108 G HA3 -0.192 3.768 3.960 0.000 0.000 0.264 108 G C 0.112 175.019 174.900 0.012 0.000 0.975 108 G CA 0.583 45.686 45.100 0.004 0.000 0.642 108 G HN 0.859 nan 8.290 nan 0.000 0.536 109 Q N 0.796 120.611 119.800 0.025 0.000 2.331 109 Q HA 0.425 4.765 4.340 0.000 0.000 0.267 109 Q C -1.326 174.715 176.000 0.068 0.000 1.006 109 Q CA -0.550 55.276 55.803 0.039 0.000 0.818 109 Q CB 1.650 30.415 28.738 0.044 0.000 1.276 109 Q HN 0.271 nan 8.270 nan 0.000 0.450 110 D N 2.172 122.636 120.400 0.106 0.000 2.393 110 D HA 0.142 4.782 4.640 0.000 0.000 0.232 110 D C -0.465 176.029 176.300 0.324 0.000 1.192 110 D CA 0.147 54.284 54.000 0.229 0.000 0.882 110 D CB 0.702 41.746 40.800 0.407 0.000 1.038 110 D HN 0.181 nan 8.370 nan 0.000 0.499 111 T N 3.010 117.725 114.554 0.269 0.000 2.749 111 T HA 0.238 4.588 4.350 0.000 0.000 0.295 111 T C 0.040 175.013 174.700 0.455 0.000 0.936 111 T CA -0.340 61.949 62.100 0.316 0.000 1.060 111 T CB 0.133 69.211 68.868 0.350 0.000 0.904 111 T HN 0.041 nan 8.240 nan 0.000 0.500 112 F N 3.979 123.979 119.950 0.084 0.000 2.404 112 F HA 0.515 5.042 4.527 0.000 0.000 0.354 112 F C 0.162 176.101 175.800 0.231 0.000 1.122 112 F CA -1.746 56.328 58.000 0.125 0.000 1.080 112 F CB 0.620 39.710 39.000 0.150 0.000 1.131 112 F HN 0.276 nan 8.300 nan 0.000 0.471 113 I N 4.621 125.351 120.570 0.267 0.000 2.846 113 I HA 0.584 4.754 4.170 0.000 0.000 0.307 113 I C -0.557 175.606 176.117 0.076 0.000 1.053 113 I CA -1.222 60.220 61.300 0.238 0.000 1.050 113 I CB 1.846 39.878 38.000 0.053 0.000 1.239 113 I HN 0.406 nan 8.210 nan 0.000 0.439 114 L N 3.045 124.337 121.223 0.115 0.000 2.540 114 L HA 0.684 5.024 4.340 0.000 0.000 0.256 114 L C -1.353 175.583 176.870 0.110 0.000 1.001 114 L CA -0.637 54.194 54.840 -0.015 0.000 0.843 114 L CB 1.533 43.495 42.059 -0.161 0.000 1.436 114 L HN 0.151 nan 8.230 nan 0.000 0.410 115 I N 1.794 122.362 120.570 -0.002 0.000 2.331 115 I HA 0.662 4.832 4.170 0.000 0.000 0.292 115 I C 0.565 176.676 176.117 -0.011 0.000 0.998 115 I CA -0.762 60.559 61.300 0.034 0.000 1.267 115 I CB 0.974 38.929 38.000 -0.076 0.000 1.386 115 I HN 0.899 nan 8.210 nan 0.000 0.476 116 A N 8.543 131.441 122.820 0.130 0.000 2.302 116 A HA 0.576 4.896 4.320 0.000 0.000 0.295 116 A C -1.755 175.701 177.584 -0.213 0.000 1.235 116 A CA -1.185 50.877 52.037 0.042 0.000 0.876 116 A CB 0.081 19.469 19.000 0.647 0.000 1.133 116 A HN 0.539 nan 8.150 nan 0.000 0.533 117 P HA -0.022 nan 4.420 nan 0.000 0.244 117 P C 0.365 177.356 177.300 -0.514 0.000 1.211 117 P CA 1.096 63.660 63.100 -0.893 0.000 0.760 117 P CB -0.092 30.843 31.700 -1.274 0.000 0.961 118 T N -2.182 112.215 114.554 -0.261 0.000 2.799 118 T HA 0.409 4.759 4.350 0.000 0.000 0.286 118 T C -2.642 172.085 174.700 0.044 0.000 0.973 118 T CA -2.689 59.403 62.100 -0.013 0.000 1.035 118 T CB 0.965 69.948 68.868 0.192 0.000 0.932 118 T HN -0.129 nan 8.240 nan 0.000 0.469 119 P HA 0.326 nan 4.420 nan 0.000 0.271 119 P C 1.072 178.292 177.300 -0.133 0.000 1.218 119 P CA 0.570 63.527 63.100 -0.239 0.000 0.780 119 P CB 0.731 32.053 31.700 -0.630 0.000 0.901 120 G N 1.203 109.998 108.800 -0.007 0.000 2.241 120 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 120 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 120 G C -0.088 174.965 174.900 0.256 0.000 0.998 120 G CA 0.183 45.317 45.100 0.057 0.000 0.621 120 G HN 0.789 nan 8.290 nan 0.000 0.519 121 V N -2.542 117.464 119.914 0.154 0.000 2.487 121 V HA 0.912 5.032 4.120 0.000 0.000 0.298 121 V C 1.058 177.079 176.094 -0.122 0.000 1.028 121 V CA 0.074 62.308 62.300 -0.109 0.000 0.860 121 V CB 0.943 32.549 31.823 -0.361 0.000 0.991 121 V HN 1.366 nan 8.190 nan 0.000 0.427 122 A N 4.421 126.909 122.820 -0.553 0.000 1.902 122 A HA 0.296 4.616 4.320 0.000 0.000 0.217 122 A C 0.809 178.318 177.584 -0.126 0.000 1.181 122 A CA 2.137 53.780 52.037 -0.657 0.000 0.623 122 A CB -0.381 18.055 19.000 -0.941 0.000 0.818 122 A HN 1.851 nan 8.150 nan 0.000 0.443 123 Y N -6.478 113.684 120.300 -0.229 0.000 2.779 123 Y HA 0.555 5.105 4.550 0.000 0.000 0.340 123 Y C -2.008 173.810 175.900 -0.137 0.000 1.252 123 Y CA -2.463 55.633 58.100 -0.006 0.000 1.072 123 Y CB 0.121 38.583 38.460 0.003 0.000 1.343 123 Y HN 0.027 nan 8.280 nan 0.000 0.450 124 W N 1.689 123.161 121.300 0.285 0.000 2.702 124 W HA 0.737 5.397 4.660 0.000 0.000 0.331 124 W C -0.944 175.932 176.519 0.595 0.000 1.049 124 W CA -0.908 56.613 57.345 0.295 0.000 1.230 124 W CB 2.216 31.735 29.460 0.099 0.000 1.408 124 W HN 0.688 nan 8.180 nan 0.000 0.492 125 S N 1.378 117.518 115.700 0.732 0.000 2.473 125 S HA 0.950 5.420 4.470 0.000 0.000 0.307 125 S C -0.685 173.956 174.600 0.068 0.000 1.094 125 S CA -0.782 57.720 58.200 0.504 0.000 1.070 125 S CB 1.809 65.213 63.200 0.341 0.000 1.019 125 S HN 0.791 nan 8.310 nan 0.000 0.480 126 A N 2.152 124.833 122.820 -0.233 0.000 2.435 126 A HA 0.917 5.237 4.320 0.000 0.000 0.304 126 A C -0.219 177.188 177.584 -0.295 0.000 1.064 126 A CA -0.751 50.785 52.037 -0.835 0.000 0.727 126 A CB 1.657 19.345 19.000 -2.186 0.000 1.284 126 A HN 1.671 nan 8.150 nan 0.000 0.415 127 S N 0.010 115.547 115.700 -0.273 0.000 2.548 127 S HA 0.891 5.361 4.470 0.000 0.000 0.286 127 S C -0.490 174.005 174.600 -0.176 0.000 1.098 127 S CA -0.039 58.084 58.200 -0.128 0.000 0.930 127 S CB 1.230 64.400 63.200 -0.050 0.000 1.070 127 S HN 2.259 nan 8.310 nan 0.000 0.480 128 V N -3.106 116.727 119.914 -0.135 0.000 3.258 128 V HA 0.727 4.847 4.120 0.000 0.000 0.299 128 V C -3.391 172.663 176.094 -0.066 0.000 1.376 128 V CA -2.619 59.598 62.300 -0.139 0.000 1.063 128 V CB 0.624 32.305 31.823 -0.237 0.000 1.103 128 V HN 0.679 nan 8.190 nan 0.000 0.451 129 P HA 0.274 nan 4.420 nan 0.000 0.267 129 P C -0.128 177.166 177.300 -0.009 0.000 1.201 129 P CA 0.834 63.917 63.100 -0.029 0.000 0.775 129 P CB 0.262 31.940 31.700 -0.037 0.000 0.854 130 A N 2.565 125.387 122.820 0.004 0.000 2.511 130 A HA 0.410 4.730 4.320 0.000 0.000 0.242 130 A C 1.581 179.162 177.584 -0.005 0.000 1.069 130 A CA 0.735 52.784 52.037 0.020 0.000 0.763 130 A CB -1.400 17.605 19.000 0.009 0.000 1.001 130 A HN 0.874 nan 8.150 nan 0.000 0.498 131 G N 1.222 110.028 108.800 0.010 0.000 2.184 131 G HA2 -0.215 3.745 3.960 0.000 0.000 0.264 131 G HA3 -0.215 3.745 3.960 0.000 0.000 0.264 131 G C 0.611 175.403 174.900 -0.181 0.000 0.975 131 G CA 1.011 46.069 45.100 -0.070 0.000 0.642 131 G HN 1.442 nan 8.290 nan 0.000 0.536 132 T N -0.526 113.965 114.554 -0.105 0.000 2.944 132 T HA 0.726 5.076 4.350 0.000 0.000 0.284 132 T C 0.007 174.684 174.700 -0.037 0.000 1.010 132 T CA -0.539 61.469 62.100 -0.153 0.000 1.025 132 T CB 0.806 69.619 68.868 -0.091 0.000 1.079 132 T HN 0.198 nan 8.240 nan 0.000 0.516 133 F N 1.242 121.169 119.950 -0.039 0.000 2.572 133 F HA 0.489 5.016 4.527 0.000 0.000 0.342 133 F C -1.746 173.933 175.800 -0.202 0.000 1.064 133 F CA -2.929 55.027 58.000 -0.074 0.000 1.008 133 F CB 1.636 40.709 39.000 0.122 0.000 1.303 133 F HN 0.389 nan 8.300 nan 0.000 0.492 134 P HA 0.110 nan 4.420 nan 0.000 0.269 134 P C -1.099 176.274 177.300 0.122 0.000 1.211 134 P CA 0.313 63.374 63.100 -0.064 0.000 0.781 134 P CB 0.578 32.237 31.700 -0.068 0.000 0.877 135 T N -0.797 113.827 114.554 0.117 0.000 2.843 135 T HA 0.183 4.533 4.350 0.000 0.000 0.302 135 T C 1.114 175.928 174.700 0.191 0.000 1.232 135 T CA -0.341 61.848 62.100 0.148 0.000 1.009 135 T CB 1.226 70.134 68.868 0.067 0.000 1.254 135 T HN 0.323 nan 8.240 nan 0.000 0.504 136 S N 0.616 116.407 115.700 0.152 0.000 2.420 136 S HA -0.149 4.321 4.470 0.000 0.000 0.237 136 S C 2.154 176.822 174.600 0.113 0.000 1.023 136 S CA 1.035 59.314 58.200 0.132 0.000 0.991 136 S CB -0.567 62.680 63.200 0.078 0.000 0.792 136 S HN 0.807 nan 8.310 nan 0.000 0.488 137 A N 2.051 124.919 122.820 0.080 0.000 1.898 137 A HA 0.143 4.463 4.320 0.000 0.000 0.214 137 A C 1.655 179.265 177.584 0.043 0.000 1.183 137 A CA 1.180 53.247 52.037 0.051 0.000 0.622 137 A CB -1.360 17.655 19.000 0.025 0.000 0.824 137 A HN 0.679 nan 8.150 nan 0.000 0.444 138 T N -1.132 113.438 114.554 0.026 0.000 2.901 138 T HA 0.468 4.818 4.350 0.000 0.000 0.301 138 T C -0.094 174.609 174.700 0.005 0.000 1.012 138 T CA -0.024 62.051 62.100 -0.041 0.000 1.135 138 T CB 0.983 69.756 68.868 -0.158 0.000 0.936 138 T HN 0.103 nan 8.240 nan 0.000 0.539 139 T N 2.506 117.035 114.554 -0.042 0.000 2.887 139 T HA 0.561 4.911 4.350 0.000 0.000 0.288 139 T C -0.760 173.901 174.700 -0.065 0.000 1.021 139 T CA -0.440 61.692 62.100 0.053 0.000 1.000 139 T CB 0.806 69.725 68.868 0.086 0.000 1.034 139 T HN 0.535 nan 8.240 nan 0.000 0.467 140 F N 2.559 122.578 119.950 0.114 0.000 2.399 140 F HA 0.426 4.953 4.527 0.000 0.000 0.334 140 F C 0.939 176.866 175.800 0.211 0.000 1.097 140 F CA -0.699 57.404 58.000 0.171 0.000 1.076 140 F CB 1.111 40.267 39.000 0.260 0.000 1.162 140 F HN 0.355 nan 8.300 nan 0.000 0.495 141 N N 4.425 123.313 118.700 0.314 0.000 2.400 141 N HA 0.321 5.061 4.740 0.000 0.000 0.288 141 N C -2.760 172.727 175.510 -0.039 0.000 1.024 141 N CA -1.501 51.621 53.050 0.121 0.000 0.894 141 N CB 1.523 40.021 38.487 0.018 0.000 1.173 141 N HN 0.197 nan 8.380 nan 0.000 0.487 142 P HA 0.077 nan 4.420 nan 0.000 0.272 142 P C -0.243 176.687 177.300 -0.617 0.000 1.230 142 P CA -0.265 62.397 63.100 -0.730 0.000 0.788 142 P CB 0.879 32.203 31.700 -0.628 0.000 0.949 143 V N -2.169 117.267 119.914 -0.798 0.000 3.138 143 V HA 0.198 4.318 4.120 0.000 0.000 0.307 143 V C -0.154 175.528 176.094 -0.687 0.000 0.985 143 V CA -1.257 60.611 62.300 -0.720 0.000 1.291 143 V CB -0.927 30.286 31.823 -1.016 0.000 0.933 143 V HN 0.566 nan 8.190 nan 0.000 0.504 144 N N 0.591 118.963 118.700 -0.546 0.000 2.239 144 N HA 0.097 4.837 4.740 0.000 0.000 0.225 144 N C -0.529 174.849 175.510 -0.221 0.000 1.283 144 N CA 0.173 53.004 53.050 -0.365 0.000 0.868 144 N CB 0.113 38.342 38.487 -0.430 0.000 1.098 144 N HN 0.556 nan 8.380 nan 0.000 0.436 145 Y N -0.401 119.881 120.300 -0.030 0.000 2.336 145 Y HA 0.227 4.777 4.550 0.000 0.000 0.331 145 Y C -1.538 174.401 175.900 0.065 0.000 1.211 145 Y CA -1.739 56.381 58.100 0.033 0.000 1.346 145 Y CB 0.496 39.002 38.460 0.077 0.000 1.271 145 Y HN 0.517 nan 8.280 nan 0.000 0.538 146 P HA 0.027 nan 4.420 nan 0.000 0.261 146 P C 0.465 177.862 177.300 0.163 0.000 1.183 146 P CA 1.120 64.314 63.100 0.156 0.000 0.761 146 P CB 0.556 32.333 31.700 0.129 0.000 0.785 147 G N 2.931 111.819 108.800 0.147 0.000 2.132 147 G HA2 -0.343 3.617 3.960 0.000 0.000 0.234 147 G HA3 -0.343 3.617 3.960 0.000 0.000 0.234 147 G C 0.338 175.352 174.900 0.190 0.000 0.989 147 G CA 0.157 45.336 45.100 0.131 0.000 0.676 147 G HN 0.530 nan 8.290 nan 0.000 0.522 148 F N 2.200 122.204 119.950 0.090 0.000 2.046 148 F HA -0.173 4.354 4.527 0.000 0.000 0.297 148 F C 2.856 178.779 175.800 0.205 0.000 1.123 148 F CA 3.298 61.376 58.000 0.131 0.000 1.199 148 F CB -0.573 38.430 39.000 0.005 0.000 0.972 148 F HN 0.347 nan 8.300 nan 0.000 0.474 149 T N -1.924 112.980 114.554 0.585 0.000 2.760 149 T HA -0.252 4.098 4.350 0.000 0.000 0.269 149 T C 2.001 176.783 174.700 0.137 0.000 1.047 149 T CA 1.661 63.995 62.100 0.390 0.000 1.139 149 T CB -1.115 67.926 68.868 0.288 0.000 0.855 149 T HN 0.356 nan 8.240 nan 0.000 0.471 150 S N 1.347 117.095 115.700 0.080 0.000 2.402 150 S HA 0.139 4.609 4.470 0.000 0.000 0.229 150 S C 1.933 176.474 174.600 -0.099 0.000 1.021 150 S CA 1.293 59.491 58.200 -0.004 0.000 0.974 150 S CB -0.352 62.841 63.200 -0.012 0.000 0.800 150 S HN 0.568 nan 8.310 nan 0.000 0.484 151 M N -0.932 118.568 119.600 -0.166 0.000 2.492 151 M HA 0.265 4.745 4.480 0.000 0.000 0.255 151 M C 0.281 176.107 176.300 -0.789 0.000 1.139 151 M CA 0.692 55.705 55.300 -0.478 0.000 1.096 151 M CB 0.201 32.409 32.600 -0.655 0.000 1.360 151 M HN 0.230 nan 8.290 nan 0.000 0.480 152 F N 0.230 119.979 119.950 -0.336 0.000 2.746 152 F HA 0.497 5.024 4.527 0.000 0.000 0.320 152 F C 1.396 177.124 175.800 -0.120 0.000 1.097 152 F CA -0.113 57.721 58.000 -0.277 0.000 1.195 152 F CB -0.185 38.510 39.000 -0.508 0.000 1.056 152 F HN 0.209 nan 8.300 nan 0.000 0.562 153 G N 1.089 109.925 108.800 0.060 0.000 2.752 153 G HA2 -0.298 3.662 3.960 0.000 0.000 0.234 153 G HA3 -0.298 3.662 3.960 0.000 0.000 0.234 153 G C 0.906 175.905 174.900 0.165 0.000 1.367 153 G CA 0.218 45.371 45.100 0.088 0.000 0.879 153 G HN 0.343 nan 8.290 nan 0.000 0.563 154 T N -3.242 111.388 114.554 0.127 0.000 3.009 154 T HA 0.328 4.678 4.350 0.000 0.000 0.258 154 T C 1.498 176.270 174.700 0.120 0.000 1.063 154 T CA 1.919 64.096 62.100 0.129 0.000 1.139 154 T CB 0.027 68.947 68.868 0.086 0.000 0.890 154 T HN 1.425 nan 8.240 nan 0.000 0.471 155 T N 1.755 116.371 114.554 0.103 0.000 2.882 155 T HA 0.380 4.730 4.350 0.000 0.000 0.287 155 T C 1.541 176.309 174.700 0.115 0.000 0.992 155 T CA -0.013 62.144 62.100 0.094 0.000 1.076 155 T CB 1.290 70.201 68.868 0.070 0.000 0.961 155 T HN 0.328 nan 8.240 nan 0.000 0.490 156 S N 2.551 118.317 115.700 0.110 0.000 2.442 156 S HA -0.134 4.336 4.470 0.000 0.000 0.236 156 S C 2.049 176.717 174.600 0.114 0.000 1.007 156 S CA 1.627 59.900 58.200 0.123 0.000 0.965 156 S CB -0.999 62.265 63.200 0.107 0.000 0.773 156 S HN 0.945 nan 8.310 nan 0.000 0.504 157 T N 0.032 114.642 114.554 0.093 0.000 3.014 157 T HA 0.052 4.402 4.350 0.000 0.000 0.263 157 T C 1.595 176.341 174.700 0.077 0.000 1.078 157 T CA 0.889 63.038 62.100 0.081 0.000 1.135 157 T CB -0.660 68.247 68.868 0.064 0.000 0.895 157 T HN 0.564 nan 8.240 nan 0.000 0.480 158 S N 0.037 115.782 115.700 0.076 0.000 2.618 158 S HA 0.378 4.848 4.470 0.000 0.000 0.242 158 S C 1.512 176.153 174.600 0.068 0.000 0.972 158 S CA -0.752 57.483 58.200 0.059 0.000 1.004 158 S CB -0.037 63.190 63.200 0.045 0.000 0.778 158 S HN 0.168 nan 8.310 nan 0.000 0.459 159 R N 1.816 122.382 120.500 0.110 0.000 2.090 159 R HA 0.077 4.417 4.340 0.000 0.000 0.228 159 R C 2.569 178.914 176.300 0.076 0.000 1.110 159 R CA 1.352 57.550 56.100 0.162 0.000 0.973 159 R CB -1.282 29.166 30.300 0.246 0.000 0.869 159 R HN 0.589 nan 8.270 nan 0.000 0.440 160 S N 1.392 117.131 115.700 0.065 0.000 2.382 160 S HA -0.155 4.315 4.470 0.000 0.000 0.228 160 S C 1.572 176.163 174.600 -0.016 0.000 1.027 160 S CA 1.435 59.656 58.200 0.035 0.000 0.991 160 S CB -0.367 62.862 63.200 0.050 0.000 0.823 160 S HN 0.492 nan 8.310 nan 0.000 0.469 161 N N 1.147 119.829 118.700 -0.029 0.000 2.104 161 N HA -0.165 4.575 4.740 0.000 0.000 0.190 161 N C 1.607 177.066 175.510 -0.085 0.000 1.024 161 N CA 1.497 54.519 53.050 -0.048 0.000 0.853 161 N CB -1.087 37.376 38.487 -0.040 0.000 1.008 161 N HN 0.323 nan 8.380 nan 0.000 0.424 162 Q N 0.304 120.014 119.800 -0.151 0.000 2.124 162 Q HA 0.065 4.405 4.340 0.000 0.000 0.202 162 Q C 0.369 176.281 176.000 -0.147 0.000 0.977 162 Q CA 0.848 56.537 55.803 -0.190 0.000 0.850 162 Q CB -0.147 28.391 28.738 -0.333 0.000 0.901 162 Q HN 0.583 nan 8.270 nan 0.000 0.429 163 V N -3.785 116.055 119.914 -0.122 0.000 3.077 163 V HA 0.451 4.571 4.120 0.000 0.000 0.299 163 V C 0.716 176.812 176.094 0.004 0.000 1.276 163 V CA -0.046 62.230 62.300 -0.042 0.000 0.993 163 V CB 1.523 33.341 31.823 -0.008 0.000 1.076 163 V HN 0.040 nan 8.190 nan 0.000 0.434 164 S N 2.198 117.902 115.700 0.006 0.000 2.348 164 S HA 0.164 4.634 4.470 0.000 0.000 0.219 164 S C 0.810 175.423 174.600 0.021 0.000 1.033 164 S CA 0.869 59.075 58.200 0.010 0.000 0.974 164 S CB -0.373 62.818 63.200 -0.015 0.000 0.868 164 S HN 2.077 nan 8.310 nan 0.000 0.459 165 S N 0.772 116.446 115.700 -0.044 0.000 2.564 165 S HA 0.727 5.197 4.470 0.000 0.000 0.274 165 S C -1.017 173.494 174.600 -0.149 0.000 1.124 165 S CA -1.129 57.017 58.200 -0.091 0.000 0.869 165 S CB 1.519 64.615 63.200 -0.174 0.000 1.105 165 S HN 0.683 nan 8.310 nan 0.000 0.472 166 F N -0.066 119.754 119.950 -0.217 0.000 2.529 166 F HA 0.842 5.369 4.527 0.000 0.000 0.320 166 F C -0.411 175.283 175.800 -0.176 0.000 1.118 166 F CA -1.146 56.583 58.000 -0.452 0.000 0.915 166 F CB 1.545 40.056 39.000 -0.816 0.000 1.161 166 F HN 0.835 nan 8.300 nan 0.000 0.445 167 R N 3.241 123.736 120.500 -0.009 0.000 2.437 167 R HA 0.486 4.826 4.340 0.000 0.000 0.310 167 R C -1.872 174.469 176.300 0.067 0.000 0.955 167 R CA -0.718 55.412 56.100 0.050 0.000 0.851 167 R CB 1.103 31.480 30.300 0.128 0.000 1.161 167 R HN 0.769 nan 8.270 nan 0.000 0.446 168 Y N 1.598 121.942 120.300 0.072 0.000 2.397 168 Y HA 0.188 4.738 4.550 0.000 0.000 0.335 168 Y C 1.145 177.084 175.900 0.065 0.000 1.213 168 Y CA 1.194 59.333 58.100 0.065 0.000 1.391 168 Y CB 1.660 40.134 38.460 0.024 0.000 1.293 168 Y HN 0.923 nan 8.280 nan 0.000 0.557 169 A N 1.494 124.492 122.820 0.296 0.000 1.970 169 A HA 0.352 4.672 4.320 0.000 0.000 0.204 169 A C 0.159 177.879 177.584 0.227 0.000 1.325 169 A CA 0.854 53.050 52.037 0.266 0.000 0.767 169 A CB -0.147 19.001 19.000 0.247 0.000 0.949 169 A HN 0.631 nan 8.150 nan 0.000 0.481 170 S N -2.013 113.817 115.700 0.217 0.000 2.587 170 S HA 0.644 5.114 4.470 0.000 0.000 0.269 170 S C -0.960 173.694 174.600 0.090 0.000 1.154 170 S CA -0.409 57.851 58.200 0.100 0.000 0.824 170 S CB 1.041 64.240 63.200 -0.002 0.000 1.118 170 S HN 0.581 nan 8.310 nan 0.000 0.462 171 M N 2.401 121.966 119.600 -0.059 0.000 2.122 171 M HA 0.459 4.939 4.480 0.000 0.000 0.269 171 M C -1.985 174.153 176.300 -0.271 0.000 0.954 171 M CA -0.174 55.048 55.300 -0.130 0.000 0.998 171 M CB 1.079 33.554 32.600 -0.209 0.000 1.755 171 M HN 0.844 nan 8.290 nan 0.000 0.459 172 N N 2.444 120.843 118.700 -0.502 0.000 2.292 172 N HA 0.751 5.491 4.740 0.000 0.000 0.303 172 N C -1.903 173.022 175.510 -0.974 0.000 1.140 172 N CA -0.668 51.930 53.050 -0.752 0.000 0.788 172 N CB 3.340 41.341 38.487 -0.809 0.000 1.361 172 N HN 0.432 nan 8.380 nan 0.000 0.489 173 V N -0.264 119.261 119.914 -0.649 0.000 2.971 173 V HA 0.872 4.992 4.120 0.000 0.000 0.309 173 V C -0.963 175.075 176.094 -0.093 0.000 1.130 173 V CA -0.281 61.776 62.300 -0.405 0.000 0.964 173 V CB 1.901 33.579 31.823 -0.241 0.000 1.029 173 V HN 0.781 nan 8.190 nan 0.000 0.427 174 G N 4.767 113.553 108.800 -0.023 0.000 2.620 174 G HA2 0.771 4.731 3.960 0.000 0.000 0.301 174 G HA3 0.771 4.731 3.960 0.000 0.000 0.301 174 G C -1.779 172.926 174.900 -0.325 0.000 1.347 174 G CA -0.646 44.410 45.100 -0.074 0.000 0.971 174 G HN 0.830 nan 8.290 nan 0.000 0.488 175 I N 0.646 120.877 120.570 -0.564 0.000 2.533 175 I HA 0.405 4.575 4.170 0.000 0.000 0.290 175 I C -1.464 174.280 176.117 -0.621 0.000 1.056 175 I CA -0.801 60.232 61.300 -0.445 0.000 1.057 175 I CB 2.349 40.230 38.000 -0.199 0.000 1.240 175 I HN 0.391 nan 8.210 nan 0.000 0.423 176 Y N 5.733 126.040 120.300 0.012 0.000 2.373 176 Y HA 0.502 5.052 4.550 0.000 0.000 0.336 176 Y C -2.646 173.228 175.900 -0.044 0.000 0.979 176 Y CA -2.963 55.124 58.100 -0.023 0.000 1.080 176 Y CB 1.716 40.180 38.460 0.007 0.000 1.190 176 Y HN 0.286 nan 8.280 nan 0.000 0.446 177 P HA 0.199 nan 4.420 nan 0.000 0.293 177 P C 0.492 177.840 177.300 0.080 0.000 1.300 177 P CA -0.494 62.572 63.100 -0.057 0.000 0.792 177 P CB 1.201 32.648 31.700 -0.421 0.000 0.925 178 T N -1.663 112.983 114.554 0.153 0.000 3.105 178 T HA 0.105 4.455 4.350 0.000 0.000 0.253 178 T C 0.510 175.313 174.700 0.172 0.000 1.047 178 T CA -0.233 61.952 62.100 0.141 0.000 0.944 178 T CB -0.585 68.358 68.868 0.124 0.000 1.016 178 T HN 0.331 nan 8.240 nan 0.000 0.544 179 S N 2.781 118.629 115.700 0.247 0.000 2.548 179 S HA 0.364 4.834 4.470 0.000 0.000 0.277 179 S C 0.343 175.107 174.600 0.272 0.000 1.315 179 S CA -0.973 57.408 58.200 0.302 0.000 1.050 179 S CB 0.345 63.844 63.200 0.499 0.000 0.918 179 S HN 0.667 nan 8.310 nan 0.000 0.497 180 N N 3.135 121.962 118.700 0.210 0.000 2.263 180 N HA 0.086 4.826 4.740 0.000 0.000 0.239 180 N C 0.906 176.539 175.510 0.204 0.000 1.317 180 N CA -0.425 52.722 53.050 0.162 0.000 0.909 180 N CB -0.170 38.377 38.487 0.101 0.000 1.171 180 N HN 0.617 nan 8.380 nan 0.000 0.492 181 L N -1.646 119.650 121.223 0.122 0.000 2.072 181 L HA -0.097 4.243 4.340 0.000 0.000 0.205 181 L C 1.890 178.663 176.870 -0.162 0.000 1.079 181 L CA 1.439 56.311 54.840 0.053 0.000 0.752 181 L CB -0.592 41.489 42.059 0.037 0.000 0.906 181 L HN 0.679 nan 8.230 nan 0.000 0.436 182 M N -1.059 118.480 119.600 -0.103 0.000 2.495 182 M HA 0.034 4.514 4.480 0.000 0.000 0.237 182 M C 1.769 177.996 176.300 -0.121 0.000 1.131 182 M CA 0.838 56.045 55.300 -0.154 0.000 1.032 182 M CB -0.376 32.173 32.600 -0.085 0.000 1.513 182 M HN 0.183 nan 8.290 nan 0.000 0.488 183 Q N 0.998 120.775 119.800 -0.038 0.000 2.339 183 Q HA 0.129 4.469 4.340 0.000 0.000 0.205 183 Q C 0.481 176.529 176.000 0.080 0.000 0.925 183 Q CA -0.002 55.816 55.803 0.025 0.000 0.898 183 Q CB -0.327 28.456 28.738 0.075 0.000 1.013 183 Q HN 0.535 nan 8.270 nan 0.000 0.504 184 F N 1.615 121.609 119.950 0.075 0.000 2.380 184 F HA 0.708 5.235 4.527 0.000 0.000 0.325 184 F C -0.489 175.337 175.800 0.042 0.000 1.136 184 F CA -1.142 56.904 58.000 0.078 0.000 1.171 184 F CB 0.801 39.952 39.000 0.253 0.000 1.230 184 F HN 0.103 nan 8.300 nan 0.000 0.554 185 A N 1.458 124.755 122.820 0.795 0.000 2.586 185 A HA 0.804 5.124 4.320 0.000 0.000 0.290 185 A C -0.211 177.486 177.584 0.190 0.000 1.086 185 A CA -0.297 52.043 52.037 0.504 0.000 0.665 185 A CB 0.606 19.695 19.000 0.148 0.000 1.279 185 A HN 2.602 nan 8.150 nan 0.000 0.423 186 G N -0.715 108.178 108.800 0.155 0.000 2.710 186 G HA2 0.504 4.464 3.960 0.000 0.000 0.668 186 G HA3 0.504 4.464 3.960 0.000 0.000 0.668 186 G C -0.172 174.772 174.900 0.072 0.000 1.320 186 G CA 0.334 45.456 45.100 0.036 0.000 0.860 186 G HN 2.571 nan 8.290 nan 0.000 0.538 187 S N -1.382 114.330 115.700 0.020 0.000 2.595 187 S HA 0.834 5.304 4.470 0.000 0.000 0.281 187 S C -0.389 174.204 174.600 -0.010 0.000 1.117 187 S CA -0.761 57.448 58.200 0.015 0.000 0.873 187 S CB 2.176 65.368 63.200 -0.013 0.000 1.108 187 S HN 1.122 nan 8.310 nan 0.000 0.477 188 I N 1.245 121.799 120.570 -0.026 0.000 2.525 188 I HA 0.616 4.786 4.170 0.000 0.000 0.301 188 I C -0.393 175.697 176.117 -0.044 0.000 0.992 188 I CA -0.464 60.820 61.300 -0.027 0.000 1.162 188 I CB 2.164 40.171 38.000 0.012 0.000 1.332 188 I HN 0.638 nan 8.210 nan 0.000 0.458 189 T N 4.276 118.826 114.554 -0.006 0.000 3.032 189 T HA 0.597 4.947 4.350 0.000 0.000 0.312 189 T C -0.811 173.962 174.700 0.122 0.000 1.078 189 T CA -0.510 61.631 62.100 0.068 0.000 1.028 189 T CB 2.084 71.012 68.868 0.100 0.000 1.091 189 T HN 0.275 nan 8.240 nan 0.000 0.457 190 V N 3.448 123.502 119.914 0.234 0.000 2.841 190 V HA 0.834 4.954 4.120 0.000 0.000 0.310 190 V C -1.352 174.920 176.094 0.297 0.000 1.090 190 V CA -0.971 61.384 62.300 0.091 0.000 0.930 190 V CB 2.168 34.003 31.823 0.020 0.000 1.014 190 V HN 0.948 nan 8.190 nan 0.000 0.425 191 W N 1.185 122.457 121.300 -0.048 0.000 3.213 191 W HA 0.686 5.346 4.660 0.000 0.000 0.318 191 W C -1.267 175.216 176.519 -0.060 0.000 1.248 191 W CA -1.239 56.077 57.345 -0.048 0.000 1.187 191 W CB 1.236 30.666 29.460 -0.050 0.000 1.403 191 W HN 0.437 nan 8.180 nan 0.000 0.556 192 K N 0.947 121.403 120.400 0.093 0.000 2.098 192 K HA 0.656 4.976 4.320 0.000 0.000 0.258 192 K C -0.862 175.770 176.600 0.052 0.000 0.973 192 K CA -0.415 55.863 56.287 -0.016 0.000 0.898 192 K CB 2.021 34.499 32.500 -0.036 0.000 1.057 192 K HN 0.384 nan 8.250 nan 0.000 0.447 193 C N 2.801 122.099 119.300 -0.002 0.000 2.408 193 C HA 0.373 4.833 4.460 0.000 0.000 0.321 193 C C -2.163 172.848 174.990 0.035 0.000 1.245 193 C CA -1.615 57.430 59.018 0.045 0.000 1.523 193 C CB 1.346 29.109 27.740 0.039 0.000 2.178 193 C HN 0.649 nan 8.230 nan 0.000 0.488 194 P HA 0.085 nan 4.420 nan 0.000 0.225 194 P C -0.362 176.974 177.300 0.059 0.000 1.768 194 P CA 0.304 63.429 63.100 0.041 0.000 0.943 194 P CB -0.142 31.575 31.700 0.027 0.000 1.936 195 V N 2.803 122.782 119.914 0.108 0.000 2.455 195 V HA 0.160 4.280 4.120 0.000 0.000 0.273 195 V C 0.800 177.027 176.094 0.221 0.000 1.045 195 V CA 0.250 62.616 62.300 0.110 0.000 0.976 195 V CB 0.657 32.567 31.823 0.145 0.000 0.993 195 V HN 0.192 nan 8.190 nan 0.000 0.475 196 K N 3.668 124.051 120.400 -0.028 0.000 2.267 196 K HA 0.561 4.881 4.320 0.000 0.000 0.246 196 K C -0.839 175.478 176.600 -0.470 0.000 0.954 196 K CA -1.070 55.179 56.287 -0.063 0.000 0.824 196 K CB 2.672 35.169 32.500 -0.004 0.000 1.167 196 K HN 0.490 nan 8.250 nan 0.000 0.431 197 L N 1.028 121.913 121.223 -0.562 0.000 2.278 197 L HA 0.299 4.639 4.340 0.000 0.000 0.287 197 L C 0.186 176.928 176.870 -0.214 0.000 1.072 197 L CA 0.571 55.090 54.840 -0.536 0.000 0.819 197 L CB 0.929 42.719 42.059 -0.449 0.000 1.176 197 L HN 0.632 nan 8.230 nan 0.000 0.435 198 S N 3.029 118.618 115.700 -0.185 0.000 2.795 198 S HA 0.898 5.368 4.470 0.000 0.000 0.308 198 S C -0.408 174.169 174.600 -0.039 0.000 1.098 198 S CA 0.124 58.269 58.200 -0.092 0.000 0.934 198 S CB 1.346 64.479 63.200 -0.111 0.000 1.300 198 S HN 0.953 nan 8.310 nan 0.000 0.566 199 T N -1.003 113.515 114.554 -0.061 0.000 2.952 199 T HA 0.634 4.984 4.350 0.000 0.000 0.305 199 T C -1.196 173.418 174.700 -0.143 0.000 1.064 199 T CA -0.649 61.391 62.100 -0.101 0.000 1.008 199 T CB 1.004 69.808 68.868 -0.107 0.000 1.078 199 T HN 0.719 nan 8.240 nan 0.000 0.459 200 V N 3.142 122.930 119.914 -0.210 0.000 2.513 200 V HA 0.693 4.813 4.120 0.000 0.000 0.299 200 V C -0.618 175.296 176.094 -0.300 0.000 1.035 200 V CA -0.599 61.554 62.300 -0.244 0.000 0.889 200 V CB 1.578 33.217 31.823 -0.306 0.000 0.988 200 V HN 1.171 nan 8.190 nan 0.000 0.440 201 Q N 7.262 126.947 119.800 -0.192 0.000 2.316 201 Q HA 0.649 4.989 4.340 0.000 0.000 0.264 201 Q C -1.583 174.448 176.000 0.052 0.000 0.987 201 Q CA -0.688 55.058 55.803 -0.094 0.000 0.852 201 Q CB 1.742 30.463 28.738 -0.028 0.000 1.287 201 Q HN 0.839 nan 8.270 nan 0.000 0.448 202 F N 1.043 120.975 119.950 -0.030 0.000 2.668 202 F HA 0.771 5.298 4.527 0.000 0.000 0.309 202 F C -3.002 172.786 175.800 -0.020 0.000 1.117 202 F CA -2.627 55.358 58.000 -0.024 0.000 0.951 202 F CB 2.085 41.071 39.000 -0.024 0.000 1.323 202 F HN 0.341 nan 8.300 nan 0.000 0.451 203 P HA 0.352 nan 4.420 nan 0.000 0.304 203 P C -1.186 175.959 177.300 -0.259 0.000 1.360 203 P CA -0.542 62.508 63.100 -0.084 0.000 0.869 203 P CB 2.323 34.007 31.700 -0.028 0.000 0.988 204 V N 0.548 120.296 119.914 -0.277 0.000 2.448 204 V HA 0.831 4.951 4.120 0.000 0.000 0.295 204 V C 0.178 176.183 176.094 -0.147 0.000 1.025 204 V CA -1.340 60.791 62.300 -0.282 0.000 0.859 204 V CB 1.060 32.684 31.823 -0.333 0.000 0.988 204 V HN 0.653 nan 8.190 nan 0.000 0.431 205 A N 4.425 127.176 122.820 -0.115 0.000 2.477 205 A HA 0.723 5.043 4.320 0.000 0.000 0.246 205 A C 0.666 178.214 177.584 -0.061 0.000 1.078 205 A CA 0.687 52.680 52.037 -0.072 0.000 0.770 205 A CB -0.039 18.926 19.000 -0.058 0.000 1.011 205 A HN 2.072 nan 8.150 nan 0.000 0.494 206 T N -0.354 114.174 114.554 -0.044 0.000 2.827 206 T HA 0.513 4.863 4.350 0.000 0.000 0.328 206 T C -1.906 172.781 174.700 -0.023 0.000 1.598 206 T CA -0.523 61.558 62.100 -0.033 0.000 1.043 206 T CB 1.535 70.384 68.868 -0.032 0.000 1.447 206 T HN 0.741 nan 8.240 nan 0.000 0.491 207 D N 1.513 121.903 120.400 -0.017 0.000 2.381 207 D HA 0.614 5.254 4.640 0.000 0.000 0.235 207 D C -2.404 173.891 176.300 -0.009 0.000 1.068 207 D CA -1.381 52.612 54.000 -0.012 0.000 0.832 207 D CB 0.593 41.387 40.800 -0.011 0.000 1.101 207 D HN 0.490 nan 8.370 nan 0.000 0.515 208 P HA 0.462 nan 4.420 nan 0.000 0.274 208 P C -0.403 176.890 177.300 -0.012 0.000 1.231 208 P CA -0.664 62.431 63.100 -0.008 0.000 0.790 208 P CB 0.752 32.449 31.700 -0.005 0.000 0.951 209 A N 0.959 123.770 122.820 -0.015 0.000 2.366 209 A HA 0.561 4.881 4.320 0.000 0.000 0.249 209 A C 0.386 177.960 177.584 -0.017 0.000 1.084 209 A CA 0.334 52.358 52.037 -0.022 0.000 0.794 209 A CB 0.096 19.081 19.000 -0.024 0.000 1.034 209 A HN 0.623 nan 8.150 nan 0.000 0.491 210 T N -0.735 113.806 114.554 -0.023 0.000 2.739 210 T HA 0.517 4.867 4.350 0.000 0.000 0.303 210 T C -0.810 173.887 174.700 -0.007 0.000 1.389 210 T CA -0.242 61.853 62.100 -0.009 0.000 1.001 210 T CB 1.214 70.082 68.868 -0.000 0.000 1.436 210 T HN 0.585 nan 8.240 nan 0.000 0.500 211 S N 2.215 117.929 115.700 0.024 0.000 2.217 211 S HA 0.421 4.891 4.470 0.000 0.000 0.168 211 S C -0.015 174.652 174.600 0.112 0.000 1.526 211 S CA -0.636 57.604 58.200 0.067 0.000 1.150 211 S CB -0.072 63.166 63.200 0.064 0.000 1.158 211 S HN 0.850 nan 8.310 nan 0.000 0.473 212 S N 2.404 118.189 115.700 0.143 0.000 2.564 212 S HA 0.610 5.080 4.470 0.000 0.000 0.278 212 S C -0.298 174.441 174.600 0.231 0.000 1.333 212 S CA -0.706 57.587 58.200 0.155 0.000 1.048 212 S CB 0.450 63.737 63.200 0.144 0.000 0.900 212 S HN 0.516 nan 8.310 nan 0.000 0.505 213 L N 1.922 123.178 121.223 0.055 0.000 2.408 213 L HA 0.935 5.275 4.340 0.000 0.000 0.268 213 L C -0.610 176.153 176.870 -0.178 0.000 0.986 213 L CA -0.968 53.816 54.840 -0.093 0.000 0.820 213 L CB 1.710 43.714 42.059 -0.091 0.000 1.303 213 L HN 0.715 nan 8.230 nan 0.000 0.411 214 V N -1.043 118.704 119.914 -0.277 0.000 3.158 214 V HA 0.627 4.747 4.120 0.000 0.000 0.311 214 V C -0.110 175.794 176.094 -0.317 0.000 1.181 214 V CA -0.766 61.352 62.300 -0.304 0.000 1.054 214 V CB 1.482 33.208 31.823 -0.163 0.000 1.085 214 V HN 0.925 nan 8.190 nan 0.000 0.446 215 H N 0.829 119.837 119.070 -0.103 0.000 2.790 215 H HA 0.514 5.070 4.556 0.000 0.000 0.358 215 H C -0.001 175.232 175.328 -0.158 0.000 1.103 215 H CA 1.080 57.056 56.048 -0.120 0.000 1.426 215 H CB 1.315 31.026 29.762 -0.086 0.000 1.424 215 H HN 0.940 nan 8.280 nan 0.000 0.599 216 T N 3.307 117.827 114.554 -0.057 0.000 3.105 216 T HA 0.322 4.672 4.350 0.000 0.000 0.321 216 T C -0.673 173.901 174.700 -0.210 0.000 1.135 216 T CA -0.820 61.192 62.100 -0.147 0.000 1.053 216 T CB 0.656 69.420 68.868 -0.173 0.000 1.133 216 T HN 0.333 nan 8.240 nan 0.000 0.463 217 L N 4.938 125.993 121.223 -0.280 0.000 2.326 217 L HA 0.657 4.997 4.340 0.000 0.000 0.278 217 L C 0.474 177.164 176.870 -0.300 0.000 1.092 217 L CA -0.804 53.806 54.840 -0.384 0.000 0.810 217 L CB 1.462 43.212 42.059 -0.516 0.000 1.153 217 L HN 0.615 nan 8.230 nan 0.000 0.439 218 V N -0.738 119.012 119.914 -0.273 0.000 2.769 218 V HA 0.900 5.020 4.120 0.000 0.000 0.312 218 V C 0.647 176.648 176.094 -0.156 0.000 1.058 218 V CA 0.155 62.343 62.300 -0.188 0.000 0.952 218 V CB 1.350 33.089 31.823 -0.141 0.000 1.019 218 V HN 0.990 nan 8.190 nan 0.000 0.445 219 G N 1.895 110.631 108.800 -0.107 0.000 2.141 219 G HA2 -0.195 3.765 3.960 0.000 0.000 0.231 219 G HA3 -0.195 3.765 3.960 0.000 0.000 0.231 219 G C 0.220 175.094 174.900 -0.042 0.000 0.984 219 G CA 0.286 45.352 45.100 -0.057 0.000 0.660 219 G HN 1.032 nan 8.290 nan 0.000 0.525 220 L N -0.545 120.620 121.223 -0.097 0.000 2.418 220 L HA 0.158 4.498 4.340 0.000 0.000 0.218 220 L C 2.357 179.221 176.870 -0.010 0.000 1.125 220 L CA 1.110 55.898 54.840 -0.086 0.000 0.835 220 L CB -0.347 41.523 42.059 -0.315 0.000 0.953 220 L HN 0.201 nan 8.230 nan 0.000 0.454 221 N N 0.801 119.485 118.700 -0.026 0.000 2.270 221 N HA -0.090 4.650 4.740 0.000 0.000 0.181 221 N C 1.831 177.374 175.510 0.055 0.000 1.016 221 N CA 1.066 54.122 53.050 0.011 0.000 0.870 221 N CB -0.143 38.335 38.487 -0.015 0.000 0.979 221 N HN 0.294 nan 8.380 nan 0.000 0.431 222 G N -0.391 108.450 108.800 0.068 0.000 2.956 222 G HA2 -0.005 3.955 3.960 0.000 0.000 0.207 222 G HA3 -0.005 3.955 3.960 0.000 0.000 0.207 222 G C 1.036 176.093 174.900 0.262 0.000 1.162 222 G CA 0.022 45.182 45.100 0.101 0.000 0.796 222 G HN 0.128 nan 8.290 nan 0.000 0.527 223 V N 0.250 120.326 119.914 0.272 0.000 3.354 223 V HA 0.121 4.241 4.120 0.000 0.000 0.258 223 V C 2.455 178.790 176.094 0.402 0.000 1.159 223 V CA 0.623 63.166 62.300 0.405 0.000 1.125 223 V CB 0.077 32.092 31.823 0.321 0.000 0.774 223 V HN 0.384 nan 8.190 nan 0.000 0.464 224 L N 0.040 121.351 121.223 0.148 0.000 2.084 224 L HA 0.285 4.625 4.340 0.000 0.000 0.202 224 L C 1.489 177.842 176.870 -0.861 0.000 1.074 224 L CA 0.842 55.585 54.840 -0.162 0.000 0.757 224 L CB -0.591 41.494 42.059 0.043 0.000 0.918 224 L HN 0.248 nan 8.230 nan 0.000 0.444 225 A N 0.442 122.982 122.820 -0.467 0.000 2.371 225 A HA 0.414 4.734 4.320 0.000 0.000 0.257 225 A C -0.071 177.016 177.584 -0.828 0.000 1.089 225 A CA -0.384 51.370 52.037 -0.471 0.000 0.794 225 A CB 0.446 19.346 19.000 -0.166 0.000 1.029 225 A HN -0.009 nan 8.150 nan 0.000 0.488 226 V N 2.864 122.367 119.914 -0.685 0.000 2.421 226 V HA 0.281 4.401 4.120 0.000 0.000 0.271 226 V C 1.475 176.921 176.094 -1.081 0.000 1.031 226 V CA 0.129 61.769 62.300 -1.100 0.000 1.032 226 V CB -0.376 31.191 31.823 -0.427 0.000 1.009 226 V HN 1.116 nan 8.190 nan 0.000 0.477 227 G N 6.647 114.456 108.800 -1.653 0.000 2.349 227 G HA2 0.046 4.006 3.960 0.000 0.000 0.232 227 G HA3 0.046 4.006 3.960 0.000 0.000 0.232 227 G C -1.283 173.409 174.900 -0.346 0.000 1.240 227 G CA -0.471 44.229 45.100 -0.667 0.000 0.870 227 G HN 0.650 nan 8.290 nan 0.000 0.528 228 P HA -0.023 nan 4.420 nan 0.000 0.216 228 P C 0.353 177.617 177.300 -0.060 0.000 1.153 228 P CA 0.964 63.998 63.100 -0.109 0.000 0.848 228 P CB 0.346 32.002 31.700 -0.072 0.000 0.787 229 D N 0.341 120.727 120.400 -0.023 0.000 2.443 229 D HA 0.217 4.857 4.640 0.000 0.000 0.221 229 D C -0.007 176.338 176.300 0.075 0.000 1.097 229 D CA 0.012 54.025 54.000 0.021 0.000 0.865 229 D CB 0.204 41.019 40.800 0.024 0.000 1.034 229 D HN 0.260 nan 8.370 nan 0.000 0.511 230 N N 0.304 119.055 118.700 0.085 0.000 3.039 230 N HA 0.491 5.231 4.740 0.000 0.000 0.257 230 N C -1.780 173.845 175.510 0.192 0.000 1.497 230 N CA -0.925 52.227 53.050 0.170 0.000 0.861 230 N CB 1.197 39.796 38.487 0.187 0.000 1.479 230 N HN 0.120 nan 8.380 nan 0.000 0.547 231 F N 0.195 120.175 119.950 0.050 0.000 2.507 231 F HA 0.764 5.291 4.527 0.000 0.000 0.328 231 F C -1.432 174.383 175.800 0.025 0.000 1.136 231 F CA -0.236 57.775 58.000 0.018 0.000 0.930 231 F CB 1.790 40.786 39.000 -0.005 0.000 1.166 231 F HN 0.523 nan 8.300 nan 0.000 0.436 232 S N 5.383 120.722 115.700 -0.602 0.000 2.532 232 S HA 0.675 5.145 4.470 0.000 0.000 0.299 232 S C -1.226 172.943 174.600 -0.718 0.000 1.105 232 S CA -0.710 57.180 58.200 -0.517 0.000 1.018 232 S CB 1.876 64.945 63.200 -0.218 0.000 1.021 232 S HN 0.639 nan 8.310 nan 0.000 0.483 233 E N 0.674 120.536 120.200 -0.565 0.000 2.412 233 E HA 0.260 4.610 4.350 0.000 0.000 0.279 233 E C -0.949 175.553 176.600 -0.164 0.000 0.984 233 E CA -0.590 55.582 56.400 -0.380 0.000 0.788 233 E CB 1.999 31.433 29.700 -0.443 0.000 1.277 233 E HN 0.505 nan 8.360 nan 0.000 0.455 234 S N 1.232 116.880 115.700 -0.086 0.000 2.575 234 S HA -0.067 4.403 4.470 0.000 0.000 0.295 234 S C 1.271 175.806 174.600 -0.108 0.000 1.267 234 S CA -0.017 58.169 58.200 -0.024 0.000 1.074 234 S CB -0.276 62.953 63.200 0.050 0.000 0.829 234 S HN 0.545 nan 8.310 nan 0.000 0.497 235 F N 6.227 126.022 119.950 -0.259 0.000 2.082 235 F HA -0.261 4.266 4.527 0.000 0.000 0.298 235 F C 1.591 177.156 175.800 -0.392 0.000 1.091 235 F CA 2.402 60.200 58.000 -0.336 0.000 1.230 235 F CB -0.629 38.129 39.000 -0.404 0.000 0.983 235 F HN 0.711 nan 8.300 nan 0.000 0.485 236 I N 1.170 121.213 120.570 -0.879 0.000 2.335 236 I HA -0.267 3.903 4.170 0.000 0.000 0.251 236 I C 1.991 177.876 176.117 -0.386 0.000 1.129 236 I CA 1.684 62.523 61.300 -0.769 0.000 1.402 236 I CB -0.798 36.891 38.000 -0.519 0.000 1.069 236 I HN 0.181 nan 8.210 nan 0.000 0.424 237 K N 1.300 121.564 120.400 -0.227 0.000 2.574 237 K HA 0.171 4.491 4.320 0.000 0.000 0.193 237 K C 1.177 177.742 176.600 -0.059 0.000 1.035 237 K CA 0.496 56.738 56.287 -0.075 0.000 0.982 237 K CB -0.776 31.729 32.500 0.009 0.000 0.795 237 K HN 0.587 nan 8.250 nan 0.000 0.491 238 G N 1.120 109.802 108.800 -0.196 0.000 2.622 238 G HA2 -0.301 3.659 3.960 0.000 0.000 0.272 238 G HA3 -0.301 3.659 3.960 0.000 0.000 0.272 238 G C -0.516 174.380 174.900 -0.006 0.000 1.308 238 G CA -0.126 44.878 45.100 -0.160 0.000 0.919 238 G HN 0.365 nan 8.290 nan 0.000 0.565 239 V N -1.196 118.690 119.914 -0.047 0.000 3.155 239 V HA 0.642 4.762 4.120 0.000 0.000 0.272 239 V C -1.808 174.262 176.094 -0.041 0.000 1.639 239 V CA -0.031 62.251 62.300 -0.030 0.000 1.006 239 V CB 1.781 33.660 31.823 0.092 0.000 1.244 239 V HN 2.156 nan 8.190 nan 0.000 0.458 240 F N 4.492 124.290 119.950 -0.253 0.000 2.565 240 F HA 0.923 5.450 4.527 0.000 0.000 0.313 240 F C -0.491 175.181 175.800 -0.212 0.000 1.091 240 F CA 0.172 58.063 58.000 -0.183 0.000 0.915 240 F CB 2.114 41.075 39.000 -0.065 0.000 1.208 240 F HN 0.830 nan 8.300 nan 0.000 0.453 241 S N 4.242 119.501 115.700 -0.735 0.000 2.565 241 S HA 0.664 5.134 4.470 0.000 0.000 0.269 241 S C -2.010 172.178 174.600 -0.686 0.000 1.153 241 S CA -0.660 57.093 58.200 -0.746 0.000 0.835 241 S CB 1.611 64.568 63.200 -0.406 0.000 1.122 241 S HN 0.890 nan 8.310 nan 0.000 0.462 242 Q N 1.224 120.720 119.800 -0.506 0.000 2.451 242 Q HA 0.727 5.067 4.340 0.000 0.000 0.281 242 Q C -1.200 174.666 176.000 -0.224 0.000 1.099 242 Q CA -0.829 54.779 55.803 -0.324 0.000 0.806 242 Q CB 1.621 30.231 28.738 -0.214 0.000 1.419 242 Q HN 0.462 nan 8.270 nan 0.000 0.427 243 S N -0.389 115.197 115.700 -0.189 0.000 2.536 243 S HA 0.862 5.332 4.470 0.000 0.000 0.298 243 S C -1.179 173.353 174.600 -0.115 0.000 1.083 243 S CA -0.018 58.087 58.200 -0.159 0.000 0.995 243 S CB 1.348 64.433 63.200 -0.193 0.000 1.058 243 S HN 0.860 nan 8.310 nan 0.000 0.488 244 A N 1.979 124.742 122.820 -0.096 0.000 2.288 244 A HA 0.661 4.981 4.320 0.000 0.000 0.328 244 A C 0.152 177.719 177.584 -0.028 0.000 1.123 244 A CA -0.606 51.398 52.037 -0.056 0.000 0.861 244 A CB 0.510 19.442 19.000 -0.114 0.000 1.272 244 A HN 0.974 nan 8.150 nan 0.000 0.490 245 C N 0.665 120.003 119.300 0.064 0.000 2.642 245 C HA 0.100 4.560 4.460 0.000 0.000 0.420 245 C C 1.927 176.866 174.990 -0.085 0.000 1.349 245 C CA 0.550 59.529 59.018 -0.064 0.000 1.821 245 C CB -1.084 26.550 27.740 -0.177 0.000 2.637 245 C HN 1.062 nan 8.230 nan 0.000 0.605 246 N N 2.598 121.229 118.700 -0.115 0.000 2.300 246 N HA -0.002 4.738 4.740 0.000 0.000 0.179 246 N C 0.404 175.876 175.510 -0.064 0.000 1.016 246 N CA 1.376 54.383 53.050 -0.073 0.000 0.876 246 N CB 0.216 38.669 38.487 -0.057 0.000 0.979 246 N HN 0.818 nan 8.380 nan 0.000 0.432 247 E N -0.695 119.441 120.200 -0.106 0.000 2.281 247 E HA 0.216 4.566 4.350 0.000 0.000 0.262 247 E C -1.838 174.716 176.600 -0.077 0.000 0.933 247 E CA -1.836 54.518 56.400 -0.077 0.000 0.809 247 E CB 1.765 31.417 29.700 -0.079 0.000 1.242 247 E HN 0.127 nan 8.360 nan 0.000 0.418 248 P HA -0.042 nan 4.420 nan 0.000 0.222 248 P C -0.121 177.278 177.300 0.165 0.000 1.153 248 P CA 0.696 63.849 63.100 0.089 0.000 0.798 248 P CB 0.458 32.205 31.700 0.077 0.000 0.796 249 N N -0.175 118.573 118.700 0.081 0.000 2.498 249 N HA 0.250 4.990 4.740 0.000 0.000 0.287 249 N C -0.481 175.074 175.510 0.075 0.000 1.097 249 N CA -0.347 52.782 53.050 0.132 0.000 0.973 249 N CB 0.247 38.755 38.487 0.036 0.000 1.153 249 N HN -0.147 nan 8.380 nan 0.000 0.472 250 F N 0.859 120.706 119.950 -0.173 0.000 2.986 250 F HA 0.259 4.786 4.527 0.000 0.000 0.297 250 F C 0.614 176.172 175.800 -0.403 0.000 1.210 250 F CA -0.500 57.347 58.000 -0.255 0.000 1.346 250 F CB -0.702 38.115 39.000 -0.305 0.000 1.007 250 F HN 0.290 nan 8.300 nan 0.000 0.512 251 Q N -0.206 119.489 119.800 -0.174 0.000 2.414 251 Q HA 0.054 4.394 4.340 0.000 0.000 0.288 251 Q C -0.652 175.168 176.000 -0.300 0.000 1.086 251 Q CA 0.363 56.023 55.803 -0.237 0.000 0.943 251 Q CB 0.495 29.172 28.738 -0.102 0.000 1.282 251 Q HN 0.130 nan 8.270 nan 0.000 0.438 252 F N 1.626 121.500 119.950 -0.126 0.000 2.424 252 F HA 0.166 4.693 4.527 0.000 0.000 0.356 252 F C 0.217 175.866 175.800 -0.251 0.000 1.110 252 F CA -0.656 57.216 58.000 -0.213 0.000 1.161 252 F CB 0.448 39.352 39.000 -0.160 0.000 1.115 252 F HN 0.391 nan 8.300 nan 0.000 0.507 253 N N 3.594 122.150 118.700 -0.241 0.000 2.444 253 N HA 0.130 4.870 4.740 0.000 0.000 0.271 253 N C -0.898 174.418 175.510 -0.322 0.000 1.069 253 N CA -0.658 52.198 53.050 -0.322 0.000 0.965 253 N CB 0.678 38.862 38.487 -0.505 0.000 1.092 253 N HN 0.429 nan 8.380 nan 0.000 0.476 254 D N 1.617 121.964 120.400 -0.088 0.000 2.382 254 D HA 0.074 4.714 4.640 0.000 0.000 0.240 254 D C 0.500 176.857 176.300 0.096 0.000 1.146 254 D CA -0.020 53.979 54.000 -0.001 0.000 0.897 254 D CB 0.915 41.739 40.800 0.040 0.000 1.197 254 D HN 0.402 nan 8.370 nan 0.000 0.432 255 I N -1.384 119.281 120.570 0.159 0.000 2.428 255 I HA 0.325 4.495 4.170 0.000 0.000 0.289 255 I C -0.583 175.644 176.117 0.184 0.000 1.019 255 I CA -0.549 60.908 61.300 0.261 0.000 1.351 255 I CB 0.458 38.612 38.000 0.258 0.000 1.412 255 I HN 0.096 nan 8.210 nan 0.000 0.513 256 L N 5.477 126.814 121.223 0.190 0.000 2.331 256 L HA 0.687 5.027 4.340 0.000 0.000 0.268 256 L C 0.053 177.010 176.870 0.145 0.000 1.015 256 L CA -0.427 54.497 54.840 0.140 0.000 0.807 256 L CB 1.254 43.369 42.059 0.094 0.000 1.293 256 L HN 0.694 nan 8.230 nan 0.000 0.451 257 Q N -0.858 119.019 119.800 0.127 0.000 2.544 257 Q HA 0.567 4.907 4.340 0.000 0.000 0.291 257 Q C 0.392 176.464 176.000 0.120 0.000 1.068 257 Q CA -0.319 55.560 55.803 0.127 0.000 0.785 257 Q CB 2.013 30.817 28.738 0.111 0.000 1.481 257 Q HN 0.817 nan 8.270 nan 0.000 0.430 258 G N 0.290 109.159 108.800 0.116 0.000 2.212 258 G HA2 -0.274 3.686 3.960 0.000 0.000 0.266 258 G HA3 -0.274 3.686 3.960 0.000 0.000 0.266 258 G C -0.125 174.842 174.900 0.111 0.000 0.978 258 G CA 0.252 45.416 45.100 0.106 0.000 0.632 258 G HN 0.387 nan 8.290 nan 0.000 0.537 259 I N 1.358 122.000 120.570 0.120 0.000 2.322 259 I HA 0.387 4.557 4.170 0.000 0.000 0.292 259 I C 1.144 177.334 176.117 0.122 0.000 1.060 259 I CA -0.024 61.347 61.300 0.119 0.000 1.309 259 I CB 1.503 39.569 38.000 0.111 0.000 1.415 259 I HN 0.000 nan 8.210 nan 0.000 0.492 260 Q N 2.819 122.686 119.800 0.112 0.000 2.499 260 Q HA 0.185 4.525 4.340 0.000 0.000 0.213 260 Q C 0.865 176.937 176.000 0.121 0.000 0.929 260 Q CA 0.846 56.713 55.803 0.108 0.000 0.904 260 Q CB 0.300 29.089 28.738 0.085 0.000 1.052 260 Q HN 0.727 nan 8.270 nan 0.000 0.589 261 T N -1.381 113.238 114.554 0.108 0.000 2.952 261 T HA 0.740 5.090 4.350 0.000 0.000 0.286 261 T C -0.375 174.384 174.700 0.099 0.000 1.024 261 T CA -0.659 61.509 62.100 0.113 0.000 1.029 261 T CB 1.181 70.106 68.868 0.094 0.000 1.094 261 T HN 0.056 nan 8.240 nan 0.000 0.515 262 L N 2.375 123.653 121.223 0.092 0.000 2.596 262 L HA 0.396 4.736 4.340 0.000 0.000 0.265 262 L C -2.576 174.316 176.870 0.037 0.000 0.962 262 L CA -2.112 52.756 54.840 0.047 0.000 0.891 262 L CB 2.893 44.959 42.059 0.012 0.000 1.248 262 L HN 0.604 nan 8.230 nan 0.000 0.410 263 P HA 0.081 nan 4.420 nan 0.000 0.265 263 P C -2.548 174.778 177.300 0.044 0.000 1.193 263 P CA -0.786 62.323 63.100 0.013 0.000 0.765 263 P CB -0.086 31.619 31.700 0.008 0.000 0.823 264 P HA 0.011 nan 4.420 nan 0.000 0.270 264 P C -0.098 177.241 177.300 0.064 0.000 1.223 264 P CA 0.022 63.160 63.100 0.063 0.000 0.785 264 P CB 0.319 32.058 31.700 0.064 0.000 0.923 265 A N 2.151 125.010 122.820 0.065 0.000 2.483 265 A HA 0.157 4.477 4.320 0.000 0.000 0.238 265 A C 0.777 178.399 177.584 0.063 0.000 1.070 265 A CA 0.372 52.445 52.037 0.060 0.000 0.770 265 A CB -1.079 17.953 19.000 0.054 0.000 1.008 265 A HN 0.691 nan 8.150 nan 0.000 0.497 266 N N -2.309 116.426 118.700 0.059 0.000 3.002 266 N HA -0.161 4.579 4.740 0.000 0.000 0.229 266 N C -0.373 175.186 175.510 0.081 0.000 0.927 266 N CA 1.346 54.431 53.050 0.058 0.000 0.980 266 N CB -2.199 36.321 38.487 0.055 0.000 1.077 266 N HN 1.386 nan 8.380 nan 0.000 0.572 267 V N -2.412 117.560 119.914 0.096 0.000 2.540 267 V HA 0.806 4.926 4.120 0.000 0.000 0.302 267 V C 0.581 176.739 176.094 0.108 0.000 1.035 267 V CA -0.919 61.466 62.300 0.141 0.000 0.873 267 V CB 2.172 34.090 31.823 0.158 0.000 0.992 267 V HN 0.111 nan 8.190 nan 0.000 0.428 268 S N 3.616 119.387 115.700 0.120 0.000 2.562 268 S HA 0.253 4.723 4.470 0.000 0.000 0.281 268 S C 0.811 175.455 174.600 0.072 0.000 1.333 268 S CA -0.284 57.966 58.200 0.083 0.000 1.052 268 S CB 1.214 64.460 63.200 0.076 0.000 0.884 268 S HN 0.978 nan 8.310 nan 0.000 0.506 269 L N 3.427 124.679 121.223 0.047 0.000 2.465 269 L HA 0.171 4.511 4.340 0.000 0.000 0.224 269 L C 1.884 178.762 176.870 0.014 0.000 1.145 269 L CA 1.404 56.258 54.840 0.024 0.000 0.834 269 L CB -0.885 41.190 42.059 0.027 0.000 0.944 269 L HN 0.818 nan 8.230 nan 0.000 0.451 270 G N -1.346 107.474 108.800 0.034 0.000 2.426 270 G HA2 -0.165 3.795 3.960 0.000 0.000 0.214 270 G HA3 -0.165 3.795 3.960 0.000 0.000 0.214 270 G C 1.480 176.409 174.900 0.048 0.000 1.156 270 G CA 0.591 45.709 45.100 0.031 0.000 0.802 270 G HN 0.521 nan 8.290 nan 0.000 0.534 271 S N 0.637 116.396 115.700 0.099 0.000 2.561 271 S HA -0.060 4.410 4.470 0.000 0.000 0.225 271 S C 2.076 176.722 174.600 0.076 0.000 0.977 271 S CA 1.583 59.895 58.200 0.187 0.000 0.926 271 S CB -0.295 63.144 63.200 0.398 0.000 0.769 271 S HN 0.485 nan 8.310 nan 0.000 0.533 272 T N -3.129 111.419 114.554 -0.009 0.000 3.037 272 T HA 0.499 4.849 4.350 0.000 0.000 0.252 272 T C 1.812 176.445 174.700 -0.112 0.000 1.073 272 T CA 0.746 62.779 62.100 -0.111 0.000 1.091 272 T CB -0.277 68.530 68.868 -0.102 0.000 0.935 272 T HN 0.906 nan 8.240 nan 0.000 0.488 273 G N 1.354 110.109 108.800 -0.076 0.000 2.267 273 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 273 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 273 G C 0.045 174.869 174.900 -0.127 0.000 0.998 273 G CA 0.191 45.240 45.100 -0.085 0.000 0.620 273 G HN 0.693 nan 8.290 nan 0.000 0.529 274 Q N 0.828 120.530 119.800 -0.163 0.000 2.330 274 Q HA 0.266 4.606 4.340 0.000 0.000 0.279 274 Q C -1.315 174.516 176.000 -0.283 0.000 1.024 274 Q CA -0.912 54.735 55.803 -0.261 0.000 0.900 274 Q CB 1.004 29.580 28.738 -0.271 0.000 1.221 274 Q HN 0.218 nan 8.270 nan 0.000 0.396 275 P HA -0.165 nan 4.420 nan 0.000 0.215 275 P C -0.654 176.521 177.300 -0.208 0.000 1.153 275 P CA 1.444 64.347 63.100 -0.328 0.000 0.853 275 P CB 0.243 31.713 31.700 -0.384 0.000 0.788 276 F N -5.310 114.666 119.950 0.044 0.000 2.824 276 F HA 0.624 5.151 4.527 0.000 0.000 0.330 276 F C -0.320 175.522 175.800 0.069 0.000 1.175 276 F CA -1.316 56.727 58.000 0.071 0.000 0.974 276 F CB -0.085 38.990 39.000 0.125 0.000 1.430 276 F HN -0.550 nan 8.300 nan 0.000 0.507 277 T N 2.023 116.816 114.554 0.399 0.000 2.934 277 T HA 0.574 4.924 4.350 0.000 0.000 0.283 277 T C -0.523 174.392 174.700 0.358 0.000 1.005 277 T CA -0.552 61.709 62.100 0.269 0.000 1.041 277 T CB 1.091 70.068 68.868 0.181 0.000 1.042 277 T HN 0.367 nan 8.240 nan 0.000 0.505 278 M N 2.614 122.364 119.600 0.250 0.000 2.125 278 M HA 0.329 4.809 4.480 0.000 0.000 0.321 278 M C -0.726 175.738 176.300 0.273 0.000 0.983 278 M CA -1.592 53.879 55.300 0.285 0.000 0.934 278 M CB 0.975 33.671 32.600 0.160 0.000 1.542 278 M HN 0.517 nan 8.290 nan 0.000 0.424 279 D N 1.507 122.097 120.400 0.317 0.000 2.339 279 D HA 0.181 4.821 4.640 0.000 0.000 0.241 279 D C 1.196 177.621 176.300 0.208 0.000 1.183 279 D CA 0.248 54.374 54.000 0.210 0.000 0.859 279 D CB 1.109 41.998 40.800 0.147 0.000 1.067 279 D HN 0.655 nan 8.370 nan 0.000 0.484 280 S N 2.941 118.736 115.700 0.159 0.000 2.382 280 S HA 0.093 4.563 4.470 0.000 0.000 0.228 280 S C 1.300 175.912 174.600 0.020 0.000 1.027 280 S CA 0.817 59.090 58.200 0.122 0.000 0.991 280 S CB -0.687 62.576 63.200 0.106 0.000 0.823 280 S HN 0.888 nan 8.310 nan 0.000 0.469 281 G N 0.892 109.701 108.800 0.015 0.000 2.698 281 G HA2 0.263 4.223 3.960 0.000 0.000 0.225 281 G HA3 0.263 4.223 3.960 0.000 0.000 0.225 281 G C -0.065 174.816 174.900 -0.032 0.000 1.345 281 G CA -0.320 44.759 45.100 -0.036 0.000 0.871 281 G HN 1.466 nan 8.290 nan 0.000 0.540 282 A N -0.163 122.625 122.820 -0.052 0.000 2.511 282 A HA 0.529 4.849 4.320 0.000 0.000 0.242 282 A C 1.508 179.076 177.584 -0.027 0.000 1.069 282 A CA 1.382 53.401 52.037 -0.030 0.000 0.763 282 A CB 0.143 19.122 19.000 -0.036 0.000 1.001 282 A HN 1.798 nan 8.150 nan 0.000 0.498 283 E N 2.899 123.107 120.200 0.013 0.000 2.110 283 E HA -0.137 4.213 4.350 0.000 0.000 0.193 283 E C 1.592 178.229 176.600 0.063 0.000 0.988 283 E CA 1.569 57.996 56.400 0.044 0.000 0.804 283 E CB -0.211 29.526 29.700 0.062 0.000 0.745 283 E HN 0.663 nan 8.360 nan 0.000 0.458 284 A N 0.878 123.727 122.820 0.048 0.000 2.067 284 A HA -0.086 4.234 4.320 0.000 0.000 0.217 284 A C 2.423 180.039 177.584 0.054 0.000 1.156 284 A CA 1.657 53.738 52.037 0.074 0.000 0.683 284 A CB -0.796 18.236 19.000 0.054 0.000 0.808 284 A HN 0.497 nan 8.150 nan 0.000 0.455 285 T N -3.200 111.328 114.554 -0.043 0.000 2.894 285 T HA 0.204 4.554 4.350 0.000 0.000 0.258 285 T C 0.708 175.155 174.700 -0.422 0.000 1.043 285 T CA 1.411 63.423 62.100 -0.147 0.000 1.141 285 T CB -0.106 68.663 68.868 -0.165 0.000 0.873 285 T HN 0.231 nan 8.240 nan 0.000 0.449 286 S N -1.391 114.047 115.700 -0.438 0.000 2.565 286 S HA 0.714 5.184 4.470 0.000 0.000 0.269 286 S C -0.596 173.842 174.600 -0.270 0.000 1.153 286 S CA -0.493 57.209 58.200 -0.831 0.000 0.835 286 S CB 1.881 64.564 63.200 -0.861 0.000 1.122 286 S HN 0.914 nan 8.310 nan 0.000 0.462 287 G N 0.105 108.859 108.800 -0.077 0.000 2.677 287 G HA2 0.607 4.567 3.960 0.000 0.000 0.291 287 G HA3 0.607 4.567 3.960 0.000 0.000 0.291 287 G C -1.362 173.628 174.900 0.150 0.000 1.435 287 G CA -0.364 44.806 45.100 0.117 0.000 0.826 287 G HN 1.248 nan 8.290 nan 0.000 0.491 288 V N 0.661 120.680 119.914 0.174 0.000 2.347 288 V HA 0.622 4.742 4.120 0.000 0.000 0.280 288 V C 0.882 177.073 176.094 0.163 0.000 1.021 288 V CA 0.086 62.506 62.300 0.201 0.000 0.847 288 V CB 0.681 32.675 31.823 0.284 0.000 0.990 288 V HN 1.093 nan 8.190 nan 0.000 0.444 289 V N 3.384 123.374 119.914 0.127 0.000 2.374 289 V HA 0.594 4.714 4.120 0.000 0.000 0.241 289 V C 1.192 177.424 176.094 0.229 0.000 1.034 289 V CA 1.095 63.502 62.300 0.178 0.000 1.037 289 V CB -1.034 30.931 31.823 0.237 0.000 0.682 289 V HN 1.123 nan 8.190 nan 0.000 0.463 290 G N -1.954 106.990 108.800 0.241 0.000 2.642 290 G HA2 0.475 4.435 3.960 0.000 0.000 0.293 290 G HA3 0.475 4.435 3.960 0.000 0.000 0.293 290 G C -2.211 172.969 174.900 0.467 0.000 1.341 290 G CA -0.574 44.805 45.100 0.464 0.000 0.916 290 G HN 0.303 nan 8.290 nan 0.000 0.474 291 W N 2.071 123.572 121.300 0.335 0.000 2.362 291 W HA 0.571 5.231 4.660 0.000 0.000 0.316 291 W C 0.097 176.801 176.519 0.308 0.000 1.024 291 W CA -0.937 56.543 57.345 0.225 0.000 1.270 291 W CB 1.356 30.853 29.460 0.060 0.000 1.273 291 W HN 0.786 nan 8.180 nan 0.000 0.424 292 G N 3.320 112.000 108.800 -0.200 0.000 2.467 292 G HA2 -0.000 3.960 3.960 0.000 0.000 0.257 292 G HA3 -0.000 3.960 3.960 0.000 0.000 0.257 292 G C -0.158 174.574 174.900 -0.280 0.000 1.227 292 G CA -0.627 44.459 45.100 -0.023 0.000 0.835 292 G HN 0.680 nan 8.290 nan 0.000 0.556 293 N N 1.528 120.168 118.700 -0.101 0.000 3.193 293 N HA 0.161 4.901 4.740 0.000 0.000 0.312 293 N C -0.081 175.333 175.510 -0.159 0.000 1.261 293 N CA -0.015 52.984 53.050 -0.084 0.000 1.208 293 N CB 0.115 38.557 38.487 -0.075 0.000 1.471 293 N HN 0.191 nan 8.380 nan 0.000 0.548 294 M N 0.391 119.840 119.600 -0.251 0.000 2.530 294 M HA 0.273 4.753 4.480 0.000 0.000 0.307 294 M C -0.720 175.459 176.300 -0.202 0.000 1.161 294 M CA -0.816 54.321 55.300 -0.272 0.000 0.903 294 M CB 1.849 34.168 32.600 -0.469 0.000 1.711 294 M HN 0.073 nan 8.290 nan 0.000 0.451 295 D N 1.685 121.998 120.400 -0.146 0.000 2.390 295 D HA 0.204 4.844 4.640 0.000 0.000 0.249 295 D C -0.232 175.984 176.300 -0.139 0.000 1.144 295 D CA 0.814 54.758 54.000 -0.093 0.000 0.880 295 D CB 0.776 41.532 40.800 -0.074 0.000 1.182 295 D HN 0.376 nan 8.370 nan 0.000 0.451 296 T N 2.770 117.269 114.554 -0.091 0.000 2.832 296 T HA 0.323 4.673 4.350 0.000 0.000 0.296 296 T C 0.719 175.330 174.700 -0.148 0.000 0.968 296 T CA -0.458 61.566 62.100 -0.127 0.000 1.107 296 T CB 0.457 69.304 68.868 -0.034 0.000 0.916 296 T HN 0.182 nan 8.240 nan 0.000 0.517 297 I N 2.452 122.911 120.570 -0.186 0.000 2.532 297 I HA 0.387 4.557 4.170 0.000 0.000 0.292 297 I C -0.283 175.654 176.117 -0.300 0.000 1.014 297 I CA -0.814 60.352 61.300 -0.224 0.000 1.340 297 I CB 1.329 39.201 38.000 -0.214 0.000 1.422 297 I HN 0.238 nan 8.210 nan 0.000 0.528 298 V N 6.815 126.450 119.914 -0.465 0.000 2.409 298 V HA 0.407 4.527 4.120 0.000 0.000 0.290 298 V C -0.550 175.107 176.094 -0.728 0.000 1.017 298 V CA -0.388 61.486 62.300 -0.710 0.000 0.841 298 V CB 1.506 32.532 31.823 -1.328 0.000 1.003 298 V HN 0.398 nan 8.190 nan 0.000 0.426 299 I N 5.298 125.598 120.570 -0.450 0.000 2.465 299 I HA 0.768 4.938 4.170 0.000 0.000 0.291 299 I C -0.157 175.778 176.117 -0.304 0.000 1.014 299 I CA -0.746 60.359 61.300 -0.325 0.000 1.093 299 I CB 2.021 39.908 38.000 -0.188 0.000 1.267 299 I HN 0.746 nan 8.210 nan 0.000 0.431 300 R N 4.271 124.574 120.500 -0.328 0.000 2.750 300 R HA 0.931 5.271 4.340 0.000 0.000 0.281 300 R C -2.061 174.107 176.300 -0.219 0.000 0.972 300 R CA -0.819 55.030 56.100 -0.418 0.000 0.912 300 R CB 1.981 31.670 30.300 -1.018 0.000 1.187 300 R HN 0.322 nan 8.270 nan 0.000 0.464 301 V N 2.357 122.168 119.914 -0.171 0.000 2.409 301 V HA 0.353 4.473 4.120 0.000 0.000 0.290 301 V C -0.487 175.505 176.094 -0.170 0.000 1.017 301 V CA -0.733 61.436 62.300 -0.218 0.000 0.841 301 V CB 1.663 33.195 31.823 -0.484 0.000 1.003 301 V HN 0.903 nan 8.190 nan 0.000 0.426 302 S N 4.321 119.960 115.700 -0.102 0.000 2.448 302 S HA 0.584 5.054 4.470 0.000 0.000 0.279 302 S C 0.333 174.866 174.600 -0.111 0.000 1.195 302 S CA -0.143 58.029 58.200 -0.047 0.000 1.051 302 S CB 0.414 63.612 63.200 -0.003 0.000 0.948 302 S HN 1.034 nan 8.310 nan 0.000 0.493 303 A N 8.227 130.989 122.820 -0.097 0.000 2.412 303 A HA 0.568 4.888 4.320 0.000 0.000 0.334 303 A C -2.217 175.339 177.584 -0.046 0.000 1.419 303 A CA -1.737 50.231 52.037 -0.115 0.000 0.930 303 A CB 0.238 19.179 19.000 -0.098 0.000 1.149 303 A HN 0.695 nan 8.150 nan 0.000 0.515 304 P HA 0.052 nan 4.420 nan 0.000 0.271 304 P C -0.109 177.185 177.300 -0.010 0.000 1.233 304 P CA -0.074 63.020 63.100 -0.011 0.000 0.789 304 P CB 0.632 32.333 31.700 0.001 0.000 0.951 305 E N 0.577 120.774 120.200 -0.005 0.000 2.414 305 E HA 0.277 4.627 4.350 0.000 0.000 0.263 305 E C 1.140 177.738 176.600 -0.003 0.000 1.000 305 E CA 1.217 57.615 56.400 -0.003 0.000 0.914 305 E CB -0.906 28.792 29.700 -0.004 0.000 0.948 305 E HN 0.765 nan 8.360 nan 0.000 0.444 306 G N 2.444 111.243 108.800 -0.001 0.000 2.160 306 G HA2 -0.069 3.891 3.960 0.000 0.000 0.244 306 G HA3 -0.069 3.891 3.960 0.000 0.000 0.244 306 G C -0.036 174.865 174.900 0.002 0.000 1.022 306 G CA 0.207 45.307 45.100 0.000 0.000 0.741 306 G HN 0.852 nan 8.290 nan 0.000 0.508 307 A N -0.838 121.983 122.820 0.002 0.000 2.371 307 A HA 0.859 5.179 4.320 0.000 0.000 0.311 307 A C -0.313 177.275 177.584 0.007 0.000 1.068 307 A CA -0.356 51.685 52.037 0.008 0.000 0.744 307 A CB 2.259 21.263 19.000 0.007 0.000 1.239 307 A HN 1.255 nan 8.150 nan 0.000 0.435 308 V N 2.362 122.294 119.914 0.031 0.000 2.370 308 V HA 0.374 4.494 4.120 0.000 0.000 0.283 308 V C -0.682 175.444 176.094 0.052 0.000 1.023 308 V CA -0.670 61.656 62.300 0.044 0.000 0.857 308 V CB 1.153 33.012 31.823 0.060 0.000 0.985 308 V HN 0.867 nan 8.190 nan 0.000 0.443 309 N N 2.607 121.316 118.700 0.015 0.000 2.524 309 N HA 0.523 5.263 4.740 0.000 0.000 0.261 309 N C -0.913 174.763 175.510 0.277 0.000 0.998 309 N CA -0.316 52.708 53.050 -0.044 0.000 0.915 309 N CB 1.729 39.752 38.487 -0.774 0.000 1.187 309 N HN 0.593 nan 8.380 nan 0.000 0.507 310 S N 1.157 117.059 115.700 0.336 0.000 2.530 310 S HA 0.859 5.329 4.470 0.000 0.000 0.322 310 S C -0.732 174.065 174.600 0.330 0.000 1.085 310 S CA -0.707 57.655 58.200 0.269 0.000 1.096 310 S CB 1.179 64.474 63.200 0.158 0.000 0.988 310 S HN 0.648 nan 8.310 nan 0.000 0.466 311 A N 3.216 126.221 122.820 0.309 0.000 2.572 311 A HA 0.778 5.098 4.320 0.000 0.000 0.295 311 A C -0.597 177.089 177.584 0.169 0.000 1.072 311 A CA -0.724 51.465 52.037 0.254 0.000 0.691 311 A CB 0.905 20.076 19.000 0.285 0.000 1.291 311 A HN 0.720 nan 8.150 nan 0.000 0.404 312 I N 0.418 121.092 120.570 0.172 0.000 2.886 312 I HA 0.366 4.536 4.170 0.000 0.000 0.299 312 I C -0.640 175.577 176.117 0.167 0.000 1.044 312 I CA -0.404 60.996 61.300 0.167 0.000 1.310 312 I CB 1.452 39.576 38.000 0.207 0.000 1.441 312 I HN 0.603 nan 8.210 nan 0.000 0.578 313 L N 4.581 125.894 121.223 0.149 0.000 2.476 313 L HA 0.424 4.764 4.340 0.000 0.000 0.269 313 L C -1.032 175.947 176.870 0.180 0.000 0.965 313 L CA -0.326 54.580 54.840 0.109 0.000 0.845 313 L CB 1.379 43.449 42.059 0.019 0.000 1.259 313 L HN 0.413 nan 8.230 nan 0.000 0.403 314 K N 3.536 124.079 120.400 0.238 0.000 2.164 314 K HA 0.941 5.261 4.320 0.000 0.000 0.258 314 K C -1.249 175.550 176.600 0.331 0.000 0.951 314 K CA -0.545 55.977 56.287 0.390 0.000 0.844 314 K CB 1.891 34.763 32.500 0.621 0.000 1.099 314 K HN 0.771 nan 8.250 nan 0.000 0.435 315 A N 3.610 126.664 122.820 0.391 0.000 2.429 315 A HA 0.589 4.909 4.320 0.000 0.000 0.289 315 A C -1.985 175.890 177.584 0.485 0.000 1.043 315 A CA -0.771 51.381 52.037 0.192 0.000 0.722 315 A CB 0.297 19.360 19.000 0.106 0.000 1.243 315 A HN 0.819 nan 8.150 nan 0.000 0.415 316 W N 1.180 122.658 121.300 0.296 0.000 3.032 316 W HA 0.850 5.510 4.660 0.000 0.000 0.341 316 W C -0.465 176.181 176.519 0.211 0.000 1.202 316 W CA -0.508 56.994 57.345 0.262 0.000 1.132 316 W CB 1.128 30.693 29.460 0.174 0.000 1.465 316 W HN 1.232 nan 8.180 nan 0.000 0.576 317 S N -0.039 115.850 115.700 0.314 0.000 2.604 317 S HA 0.422 4.892 4.470 0.000 0.000 0.296 317 S C -1.450 173.258 174.600 0.180 0.000 1.097 317 S CA -1.039 57.290 58.200 0.215 0.000 0.883 317 S CB 0.039 63.379 63.200 0.234 0.000 1.081 317 S HN 0.818 nan 8.310 nan 0.000 0.448 318 c N 4.139 122.854 118.600 0.191 0.000 2.350 318 c HA 0.846 5.416 4.570 0.000 0.000 0.348 318 c C 0.057 174.211 174.090 0.108 0.000 1.260 318 c CA -0.527 55.891 56.329 0.149 0.000 1.966 318 c CB -0.699 41.912 42.510 0.168 0.000 2.380 318 c HN 0.764 nan 8.230 nan 0.000 0.535 319 I N 1.532 122.155 120.570 0.088 0.000 2.994 319 I HA 0.550 4.720 4.170 0.000 0.000 0.306 319 I C -0.445 175.788 176.117 0.194 0.000 1.195 319 I CA -0.676 60.636 61.300 0.019 0.000 1.001 319 I CB 1.411 39.267 38.000 -0.241 0.000 1.244 319 I HN 0.616 nan 8.210 nan 0.000 0.437 320 E N 2.220 122.492 120.200 0.120 0.000 2.222 320 E HA 0.621 4.971 4.350 0.000 0.000 0.267 320 E C -1.844 174.871 176.600 0.192 0.000 0.884 320 E CA -0.552 55.988 56.400 0.234 0.000 0.764 320 E CB 2.463 32.269 29.700 0.177 0.000 1.169 320 E HN 0.358 nan 8.360 nan 0.000 0.413 321 Y N 0.546 120.803 120.300 -0.071 0.000 2.512 321 Y HA 0.388 4.938 4.550 0.000 0.000 0.348 321 Y C -0.021 175.748 175.900 -0.219 0.000 0.990 321 Y CA -1.311 56.708 58.100 -0.134 0.000 1.033 321 Y CB 1.128 39.528 38.460 -0.100 0.000 1.259 321 Y HN 0.226 nan 8.280 nan 0.000 0.461 322 R N 3.325 123.745 120.500 -0.133 0.000 2.220 322 R HA 0.269 4.609 4.340 0.000 0.000 0.340 322 R C -2.828 173.459 176.300 -0.021 0.000 1.076 322 R CA -1.986 54.026 56.100 -0.147 0.000 0.920 322 R CB 0.012 30.160 30.300 -0.255 0.000 1.062 322 R HN 0.367 nan 8.270 nan 0.000 0.469 323 P HA 0.006 nan 4.420 nan 0.000 0.268 323 P C -0.347 177.105 177.300 0.254 0.000 1.204 323 P CA -0.288 62.862 63.100 0.085 0.000 0.768 323 P CB 0.601 32.293 31.700 -0.013 0.000 0.842 324 N N 4.194 122.978 118.700 0.141 0.000 2.479 324 N HA 0.076 4.816 4.740 0.000 0.000 0.257 324 N C -1.393 174.102 175.510 -0.025 0.000 1.232 324 N CA -1.566 51.516 53.050 0.052 0.000 0.920 324 N CB -0.271 38.205 38.487 -0.017 0.000 1.105 324 N HN 0.283 nan 8.380 nan 0.000 0.444 325 P HA -0.147 nan 4.420 nan 0.000 0.216 325 P C 0.942 177.989 177.300 -0.421 0.000 1.153 325 P CA 1.108 63.840 63.100 -0.613 0.000 0.848 325 P CB 0.162 31.647 31.700 -0.358 0.000 0.787 326 N N -0.023 118.556 118.700 -0.201 0.000 2.142 326 N HA -0.092 4.648 4.740 0.000 0.000 0.186 326 N C 0.571 176.039 175.510 -0.070 0.000 1.023 326 N CA 0.312 53.290 53.050 -0.121 0.000 0.852 326 N CB -0.294 38.144 38.487 -0.081 0.000 0.998 326 N HN -0.069 nan 8.380 nan 0.000 0.424 327 A N 1.112 123.907 122.820 -0.041 0.000 2.586 327 A HA -0.042 4.278 4.320 0.000 0.000 0.231 327 A C 1.579 179.195 177.584 0.054 0.000 1.055 327 A CA 0.056 52.091 52.037 -0.004 0.000 0.756 327 A CB 0.271 19.267 19.000 -0.008 0.000 0.988 327 A HN 0.330 nan 8.150 nan 0.000 0.509 328 M N 2.415 122.039 119.600 0.040 0.000 2.132 328 M HA -0.107 4.373 4.480 0.000 0.000 0.263 328 M C 1.884 178.305 176.300 0.202 0.000 1.065 328 M CA 1.751 57.111 55.300 0.100 0.000 1.122 328 M CB -2.215 30.428 32.600 0.071 0.000 1.365 328 M HN 0.814 nan 8.290 nan 0.000 0.411 329 L N -1.436 119.826 121.223 0.066 0.000 2.189 329 L HA -0.172 4.168 4.340 0.000 0.000 0.214 329 L C 2.543 179.486 176.870 0.122 0.000 1.097 329 L CA 1.684 56.483 54.840 -0.069 0.000 0.764 329 L CB -2.097 39.802 42.059 -0.266 0.000 0.900 329 L HN 0.090 nan 8.230 nan 0.000 0.436 330 Y N 1.112 121.432 120.300 0.033 0.000 2.298 330 Y HA -0.292 4.258 4.550 0.000 0.000 0.287 330 Y C 2.484 178.433 175.900 0.082 0.000 1.164 330 Y CA 1.934 60.050 58.100 0.027 0.000 1.229 330 Y CB -0.262 38.196 38.460 -0.003 0.000 0.977 330 Y HN 0.388 nan 8.280 nan 0.000 0.538 331 Q N -1.435 118.527 119.800 0.270 0.000 2.472 331 Q HA -0.066 4.274 4.340 0.000 0.000 0.208 331 Q C 1.158 177.143 176.000 -0.025 0.000 0.958 331 Q CA 0.868 56.733 55.803 0.103 0.000 0.932 331 Q CB -0.090 28.657 28.738 0.015 0.000 1.007 331 Q HN 0.482 nan 8.270 nan 0.000 0.508 332 F N -0.254 119.608 119.950 -0.145 0.000 2.446 332 F HA 0.216 4.743 4.527 0.000 0.000 0.292 332 F C 1.596 177.221 175.800 -0.291 0.000 1.096 332 F CA -0.169 57.735 58.000 -0.160 0.000 1.438 332 F CB -0.785 38.125 39.000 -0.149 0.000 1.107 332 F HN -0.096 nan 8.300 nan 0.000 0.546 333 G N 0.513 109.214 108.800 -0.166 0.000 2.257 333 G HA2 0.202 4.162 3.960 0.000 0.000 0.235 333 G HA3 0.202 4.162 3.960 0.000 0.000 0.235 333 G C -0.608 174.074 174.900 -0.363 0.000 1.225 333 G CA 0.095 44.937 45.100 -0.430 0.000 0.878 333 G HN 0.474 nan 8.290 nan 0.000 0.505 334 H N -0.622 118.431 119.070 -0.030 0.000 2.869 334 H HA 0.645 5.201 4.556 0.000 0.000 0.342 334 H C -0.937 174.398 175.328 0.011 0.000 1.250 334 H CA -1.513 54.528 56.048 -0.013 0.000 1.217 334 H CB 0.571 30.339 29.762 0.010 0.000 1.917 334 H HN 0.304 nan 8.280 nan 0.000 0.586 335 D N -0.337 120.195 120.400 0.220 0.000 2.264 335 D HA 0.186 4.826 4.640 0.000 0.000 0.249 335 D C -0.010 176.435 176.300 0.242 0.000 1.070 335 D CA -0.508 53.594 54.000 0.170 0.000 0.912 335 D CB 1.158 41.992 40.800 0.056 0.000 1.193 335 D HN 0.515 nan 8.370 nan 0.000 0.427 336 S N 2.480 118.419 115.700 0.398 0.000 2.571 336 S HA 0.078 4.548 4.470 0.000 0.000 0.297 336 S C -2.164 172.555 174.600 0.199 0.000 1.234 336 S CA -1.220 57.240 58.200 0.434 0.000 1.120 336 S CB -0.081 63.768 63.200 1.081 0.000 0.923 336 S HN 0.203 nan 8.310 nan 0.000 0.504 337 P HA 0.047 nan 4.420 nan 0.000 0.266 337 P C -2.550 174.740 177.300 -0.015 0.000 1.180 337 P CA -1.026 62.068 63.100 -0.010 0.000 0.765 337 P CB -0.689 30.971 31.700 -0.066 0.000 0.806 338 P HA 0.004 nan 4.420 nan 0.000 0.267 338 P C 0.181 177.447 177.300 -0.056 0.000 1.200 338 P CA -0.023 63.059 63.100 -0.029 0.000 0.772 338 P CB 0.474 32.158 31.700 -0.027 0.000 0.855 339 L N 2.561 123.750 121.223 -0.056 0.000 2.562 339 L HA 0.051 4.391 4.340 0.000 0.000 0.271 339 L C 0.116 176.945 176.870 -0.068 0.000 1.167 339 L CA 0.436 55.226 54.840 -0.084 0.000 0.917 339 L CB -0.490 41.527 42.059 -0.070 0.000 1.187 339 L HN 0.304 nan 8.230 nan 0.000 0.482 340 D N 2.851 123.202 120.400 -0.081 0.000 2.344 340 D HA 0.140 4.780 4.640 0.000 0.000 0.239 340 D C 0.581 176.864 176.300 -0.028 0.000 1.064 340 D CA -0.425 53.550 54.000 -0.041 0.000 0.829 340 D CB 1.757 42.542 40.800 -0.026 0.000 1.129 340 D HN 0.590 nan 8.370 nan 0.000 0.506 341 E N 2.369 122.564 120.200 -0.009 0.000 2.216 341 E HA -0.047 4.303 4.350 0.000 0.000 0.192 341 E C 1.511 178.131 176.600 0.032 0.000 0.988 341 E CA 0.726 57.130 56.400 0.006 0.000 0.834 341 E CB 0.112 29.816 29.700 0.007 0.000 0.772 341 E HN 0.433 nan 8.360 nan 0.000 0.479 342 V N 0.654 120.590 119.914 0.037 0.000 2.261 342 V HA -0.241 3.879 4.120 0.000 0.000 0.246 342 V C 2.344 178.491 176.094 0.088 0.000 1.047 342 V CA 1.930 64.262 62.300 0.053 0.000 1.015 342 V CB -0.997 30.854 31.823 0.047 0.000 0.642 342 V HN 0.414 nan 8.190 nan 0.000 0.446 343 A N -0.425 122.461 122.820 0.109 0.000 1.969 343 A HA -0.062 4.258 4.320 0.000 0.000 0.218 343 A C 2.195 179.931 177.584 0.253 0.000 1.169 343 A CA 1.398 53.553 52.037 0.196 0.000 0.635 343 A CB -0.518 18.626 19.000 0.240 0.000 0.810 343 A HN 0.507 nan 8.150 nan 0.000 0.445 344 L N -1.065 120.246 121.223 0.147 0.000 2.201 344 L HA -0.186 4.154 4.340 0.000 0.000 0.212 344 L C 2.749 179.741 176.870 0.203 0.000 1.105 344 L CA 1.689 56.609 54.840 0.133 0.000 0.775 344 L CB -0.314 41.737 42.059 -0.014 0.000 0.913 344 L HN 0.603 nan 8.230 nan 0.000 0.440 345 Q N -0.555 119.336 119.800 0.152 0.000 2.354 345 Q HA -0.104 4.236 4.340 0.000 0.000 0.203 345 Q C 1.956 178.038 176.000 0.136 0.000 0.933 345 Q CA 0.419 56.301 55.803 0.131 0.000 0.901 345 Q CB 0.424 29.210 28.738 0.081 0.000 1.007 345 Q HN 0.317 nan 8.270 nan 0.000 0.495 346 E N -0.111 120.184 120.200 0.157 0.000 2.046 346 E HA -0.178 4.172 4.350 0.000 0.000 0.190 346 E C 1.590 178.292 176.600 0.169 0.000 0.982 346 E CA 0.845 57.321 56.400 0.127 0.000 0.800 346 E CB -0.402 29.376 29.700 0.130 0.000 0.756 346 E HN 0.440 nan 8.360 nan 0.000 0.449 347 Y N 1.939 122.346 120.300 0.178 0.000 2.193 347 Y HA -0.246 4.304 4.550 0.000 0.000 0.285 347 Y C 2.140 178.174 175.900 0.223 0.000 1.166 347 Y CA 1.761 60.015 58.100 0.257 0.000 1.181 347 Y CB 0.141 38.797 38.460 0.327 0.000 0.976 347 Y HN -0.113 nan 8.280 nan 0.000 0.520 348 R N -0.732 119.870 120.500 0.169 0.000 2.093 348 R HA -0.026 4.314 4.340 0.000 0.000 0.224 348 R C 2.148 178.433 176.300 -0.024 0.000 1.101 348 R CA 1.516 57.646 56.100 0.050 0.000 0.979 348 R CB -1.186 29.204 30.300 0.150 0.000 0.877 348 R HN 0.319 nan 8.270 nan 0.000 0.441 349 T N 0.912 115.461 114.554 -0.009 0.000 2.915 349 T HA -0.030 4.320 4.350 0.000 0.000 0.269 349 T C 1.897 176.529 174.700 -0.114 0.000 1.071 349 T CA 0.941 63.014 62.100 -0.045 0.000 1.132 349 T CB 0.027 68.879 68.868 -0.027 0.000 0.878 349 T HN -0.035 nan 8.240 nan 0.000 0.479 350 V N 1.428 121.236 119.914 -0.177 0.000 2.591 350 V HA 0.007 4.127 4.120 0.000 0.000 0.249 350 V C 2.862 178.788 176.094 -0.279 0.000 1.053 350 V CA 1.194 63.288 62.300 -0.344 0.000 1.068 350 V CB -1.120 30.281 31.823 -0.704 0.000 0.689 350 V HN 0.475 nan 8.190 nan 0.000 0.462 351 A N 0.469 123.170 122.820 -0.198 0.000 1.908 351 A HA -0.260 4.060 4.320 0.000 0.000 0.218 351 A C 2.403 179.919 177.584 -0.112 0.000 1.181 351 A CA 2.203 54.152 52.037 -0.147 0.000 0.627 351 A CB -0.510 18.379 19.000 -0.186 0.000 0.818 351 A HN 0.467 nan 8.150 nan 0.000 0.445 352 R N -0.720 119.721 120.500 -0.098 0.000 2.153 352 R HA 0.013 4.353 4.340 0.000 0.000 0.218 352 R C 1.999 178.252 176.300 -0.078 0.000 1.072 352 R CA 1.238 57.294 56.100 -0.072 0.000 0.990 352 R CB -0.100 30.169 30.300 -0.051 0.000 0.889 352 R HN 0.478 nan 8.270 nan 0.000 0.452 353 S N 0.304 115.941 115.700 -0.105 0.000 2.414 353 S HA 0.110 4.580 4.470 0.000 0.000 0.227 353 S C 0.574 175.107 174.600 -0.111 0.000 1.022 353 S CA 0.157 58.294 58.200 -0.105 0.000 0.958 353 S CB 0.116 63.241 63.200 -0.125 0.000 0.797 353 S HN 0.199 nan 8.310 nan 0.000 0.493 354 L N 3.012 124.153 121.223 -0.137 0.000 2.410 354 L HA 0.224 4.564 4.340 0.000 0.000 0.273 354 L C -2.289 174.519 176.870 -0.103 0.000 1.152 354 L CA -1.607 53.155 54.840 -0.131 0.000 0.855 354 L CB 0.055 42.028 42.059 -0.143 0.000 1.129 354 L HN 0.025 nan 8.230 nan 0.000 0.463 355 P HA 0.049 nan 4.420 nan 0.000 0.272 355 P C 0.991 178.225 177.300 -0.111 0.000 1.223 355 P CA -0.554 62.498 63.100 -0.080 0.000 0.784 355 P CB 0.824 32.484 31.700 -0.067 0.000 0.923 356 V N 0.441 120.315 119.914 -0.067 0.000 2.250 356 V HA -0.189 3.931 4.120 0.000 0.000 0.250 356 V C 1.051 177.045 176.094 -0.166 0.000 1.060 356 V CA 2.510 64.769 62.300 -0.068 0.000 1.030 356 V CB -1.258 30.583 31.823 0.029 0.000 0.643 356 V HN 0.797 nan 8.190 nan 0.000 0.445 357 A N -1.128 121.546 122.820 -0.242 0.000 2.594 357 A HA 0.755 5.075 4.320 0.000 0.000 0.291 357 A C -0.992 176.114 177.584 -0.797 0.000 1.105 357 A CA 0.145 51.843 52.037 -0.566 0.000 0.694 357 A CB 2.138 20.727 19.000 -0.685 0.000 1.291 357 A HN 0.914 nan 8.150 nan 0.000 0.410 358 V N -0.518 118.911 119.914 -0.809 0.000 2.962 358 V HA 0.803 4.923 4.120 0.000 0.000 0.313 358 V C 0.072 175.910 176.094 -0.426 0.000 1.099 358 V CA -0.833 61.163 62.300 -0.507 0.000 0.971 358 V CB 1.300 33.034 31.823 -0.148 0.000 1.028 358 V HN 1.420 nan 8.190 nan 0.000 0.430 359 I N 1.521 122.029 120.570 -0.103 0.000 3.094 359 I HA 0.403 4.573 4.170 0.000 0.000 0.291 359 I C 1.707 177.868 176.117 0.073 0.000 1.250 359 I CA 0.465 61.819 61.300 0.090 0.000 1.401 359 I CB 0.232 38.316 38.000 0.139 0.000 1.343 359 I HN 0.921 nan 8.210 nan 0.000 0.599 360 A N 4.545 127.417 122.820 0.086 0.000 1.865 360 A HA 0.069 4.389 4.320 0.000 0.000 0.217 360 A C 1.713 179.383 177.584 0.144 0.000 1.191 360 A CA 1.502 53.599 52.037 0.100 0.000 0.623 360 A CB -1.018 18.035 19.000 0.088 0.000 0.826 360 A HN 1.073 nan 8.150 nan 0.000 0.444 361 A N 0.000 122.889 122.820 0.114 0.000 2.254 361 A HA 0.000 4.320 4.320 0.000 0.000 0.244 361 A CA 0.000 52.094 52.037 0.096 0.000 0.836 361 A CB 0.000 19.044 19.000 0.073 0.000 0.831 361 A HN 0.000 nan 8.150 nan 0.000 0.486