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 3bls_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNAL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.550 177.584 -0.056 0.000 1.274 4 A CA 0.000 52.049 52.037 0.019 0.000 0.836 4 A CB 0.000 19.012 19.000 0.020 0.000 0.831 5 P HA 0.155 nan 4.420 nan 0.000 0.267 5 P C 0.801 178.036 177.300 -0.107 0.000 1.200 5 P CA -0.006 63.017 63.100 -0.129 0.000 0.772 5 P CB 0.560 32.141 31.700 -0.198 0.000 0.855 6 Q N 0.861 120.626 119.800 -0.059 0.000 2.096 6 Q HA -0.273 4.057 4.340 -0.017 0.000 0.204 6 Q C 1.983 177.951 176.000 -0.052 0.000 0.982 6 Q CA 1.650 57.433 55.803 -0.033 0.000 0.850 6 Q CB -0.059 28.666 28.738 -0.021 0.000 0.901 6 Q HN 0.540 nan 8.270 nan 0.000 0.422 7 Q N 0.507 120.253 119.800 -0.091 0.000 1.954 7 Q HA -0.259 4.071 4.340 -0.017 0.000 0.215 7 Q C 2.063 177.985 176.000 -0.131 0.000 1.026 7 Q CA 2.359 58.093 55.803 -0.114 0.000 0.881 7 Q CB -0.408 28.231 28.738 -0.165 0.000 0.977 7 Q HN 0.466 nan 8.270 nan 0.000 0.416 8 I N 0.950 121.390 120.570 -0.218 0.000 2.145 8 I HA -0.370 3.790 4.170 -0.017 0.000 0.244 8 I C 2.404 178.491 176.117 -0.049 0.000 1.075 8 I CA 1.427 62.606 61.300 -0.202 0.000 1.332 8 I CB -0.852 36.940 38.000 -0.347 0.000 1.033 8 I HN 0.391 nan 8.210 nan 0.000 0.410 9 N N 0.894 119.626 118.700 0.052 0.000 2.061 9 N HA -0.213 4.516 4.740 -0.017 0.000 0.193 9 N C 1.493 177.113 175.510 0.184 0.000 1.030 9 N CA 1.926 55.106 53.050 0.217 0.000 0.856 9 N CB -0.290 38.314 38.487 0.194 0.000 1.023 9 N HN 0.368 nan 8.380 nan 0.000 0.424 10 D N 0.840 121.286 120.400 0.076 0.000 2.097 10 D HA -0.046 4.584 4.640 -0.017 0.000 0.195 10 D C 2.155 178.474 176.300 0.032 0.000 0.989 10 D CA 0.546 54.582 54.000 0.060 0.000 0.827 10 D CB -0.270 40.539 40.800 0.014 0.000 0.966 10 D HN 0.330 nan 8.370 nan 0.000 0.456 11 I N 0.173 120.726 120.570 -0.028 0.000 2.127 11 I HA -0.256 3.904 4.170 -0.017 0.000 0.241 11 I C 2.425 178.490 176.117 -0.087 0.000 1.075 11 I CA 0.743 62.008 61.300 -0.058 0.000 1.334 11 I CB -0.633 37.315 38.000 -0.087 0.000 1.040 11 I HN -0.098 nan 8.210 nan 0.000 0.405 12 V N 0.701 120.503 119.914 -0.186 0.000 2.237 12 V HA -0.325 3.784 4.120 -0.017 0.000 0.245 12 V C 2.465 178.417 176.094 -0.237 0.000 1.046 12 V CA 2.323 64.421 62.300 -0.337 0.000 1.007 12 V CB -1.083 30.213 31.823 -0.879 0.000 0.638 12 V HN 0.383 nan 8.190 nan 0.000 0.445 13 H N -0.311 118.738 119.070 -0.036 0.000 2.353 13 H HA -0.204 4.341 4.556 -0.018 0.000 0.298 13 H C 2.538 177.884 175.328 0.031 0.000 1.103 13 H CA 2.240 58.347 56.048 0.099 0.000 1.293 13 H CB -0.139 29.701 29.762 0.129 0.000 1.372 13 H HN 0.209 nan 8.280 nan 0.000 0.501 14 R N -0.536 120.028 120.500 0.106 0.000 2.091 14 R HA -0.113 4.217 4.340 -0.017 0.000 0.238 14 R C 2.021 178.323 176.300 0.004 0.000 1.136 14 R CA 2.056 58.187 56.100 0.051 0.000 0.959 14 R CB -0.039 30.279 30.300 0.030 0.000 0.856 14 R HN 0.336 nan 8.270 nan 0.000 0.437 15 T N 0.182 114.716 114.554 -0.033 0.000 2.939 15 T HA 0.076 4.416 4.350 -0.017 0.000 0.254 15 T C 1.653 176.287 174.700 -0.111 0.000 1.041 15 T CA 0.509 62.579 62.100 -0.050 0.000 1.142 15 T CB 0.108 68.951 68.868 -0.042 0.000 0.874 15 T HN 0.009 nan 8.240 nan 0.000 0.452 16 I N 2.366 122.813 120.570 -0.205 0.000 2.233 16 I HA -0.090 4.070 4.170 -0.017 0.000 0.243 16 I C 2.667 178.530 176.117 -0.424 0.000 1.093 16 I CA 1.365 62.427 61.300 -0.396 0.000 1.380 16 I CB -1.887 35.675 38.000 -0.732 0.000 1.067 16 I HN 0.272 nan 8.210 nan 0.000 0.413 17 T N 2.453 116.829 114.554 -0.297 0.000 2.597 17 T HA -0.140 4.200 4.350 -0.017 0.000 0.267 17 T C -0.275 174.334 174.700 -0.153 0.000 1.053 17 T CA 1.776 63.760 62.100 -0.194 0.000 1.165 17 T CB -1.960 66.935 68.868 0.044 0.000 0.863 17 T HN 0.232 nan 8.240 nan 0.000 0.427 18 P HA -0.065 nan 4.420 nan 0.000 0.215 18 P C 1.836 179.073 177.300 -0.105 0.000 1.157 18 P CA 0.737 63.794 63.100 -0.072 0.000 0.874 18 P CB -0.345 31.330 31.700 -0.041 0.000 0.790 19 L N -0.406 120.734 121.223 -0.139 0.000 1.990 19 L HA -0.193 4.136 4.340 -0.017 0.000 0.213 19 L C 2.386 179.118 176.870 -0.230 0.000 1.072 19 L CA 1.925 56.667 54.840 -0.163 0.000 0.755 19 L CB -1.427 40.526 42.059 -0.177 0.000 0.889 19 L HN -0.179 nan 8.230 nan 0.000 0.432 20 I N -0.475 119.923 120.570 -0.287 0.000 2.208 20 I HA -0.278 3.882 4.170 -0.017 0.000 0.245 20 I C 2.626 178.645 176.117 -0.163 0.000 1.097 20 I CA 1.561 62.699 61.300 -0.270 0.000 1.363 20 I CB -0.481 37.342 38.000 -0.295 0.000 1.051 20 I HN 0.425 nan 8.210 nan 0.000 0.413 21 E N 0.291 120.415 120.200 -0.125 0.000 2.051 21 E HA -0.271 4.069 4.350 -0.017 0.000 0.192 21 E C 2.225 178.787 176.600 -0.062 0.000 0.991 21 E CA 1.496 57.853 56.400 -0.071 0.000 0.799 21 E CB 0.038 29.710 29.700 -0.048 0.000 0.748 21 E HN 0.533 nan 8.360 nan 0.000 0.449 22 Q N -0.254 119.504 119.800 -0.069 0.000 2.020 22 Q HA -0.124 4.205 4.340 -0.017 0.000 0.198 22 Q C 2.180 178.148 176.000 -0.054 0.000 0.974 22 Q CA 1.146 56.919 55.803 -0.050 0.000 0.829 22 Q CB 0.140 28.852 28.738 -0.044 0.000 0.894 22 Q HN 0.131 nan 8.270 nan 0.000 0.433 23 Q N 0.338 120.081 119.800 -0.096 0.000 2.369 23 Q HA -0.057 4.272 4.340 -0.017 0.000 0.206 23 Q C -0.005 175.944 176.000 -0.085 0.000 0.963 23 Q CA 0.646 56.390 55.803 -0.099 0.000 0.894 23 Q CB 0.249 28.845 28.738 -0.236 0.000 0.965 23 Q HN 0.231 nan 8.270 nan 0.000 0.475 24 K N 0.237 120.583 120.400 -0.091 0.000 3.161 24 K HA -0.147 4.162 4.320 -0.017 0.000 0.270 24 K C -0.724 175.834 176.600 -0.071 0.000 1.115 24 K CA 0.138 56.385 56.287 -0.066 0.000 0.789 24 K CB -1.703 30.774 32.500 -0.039 0.000 1.256 24 K HN 0.227 nan 8.250 nan 0.000 0.492 25 I N 0.670 121.171 120.570 -0.115 0.000 2.496 25 I HA 0.049 4.209 4.170 -0.017 0.000 0.285 25 I C -0.944 175.165 176.117 -0.013 0.000 1.080 25 I CA -1.990 59.256 61.300 -0.090 0.000 1.404 25 I CB 0.791 38.665 38.000 -0.210 0.000 1.403 25 I HN -0.009 nan 8.210 nan 0.000 0.539 26 P HA 0.059 nan 4.420 nan 0.000 0.219 26 P C 0.437 177.855 177.300 0.197 0.000 1.154 26 P CA 0.496 63.639 63.100 0.071 0.000 0.826 26 P CB 0.381 32.043 31.700 -0.063 0.000 0.795 27 G N -0.962 107.985 108.800 0.244 0.000 2.659 27 G HA2 0.709 4.659 3.960 -0.017 0.000 0.296 27 G HA3 0.709 4.659 3.960 -0.017 0.000 0.296 27 G C -1.885 173.242 174.900 0.379 0.000 1.369 27 G CA -0.437 44.866 45.100 0.338 0.000 0.937 27 G HN 0.074 nan 8.290 nan 0.000 0.485 28 M N 1.005 120.865 119.600 0.434 0.000 2.426 28 M HA 0.689 5.159 4.480 -0.017 0.000 0.289 28 M C -1.673 174.927 176.300 0.500 0.000 1.168 28 M CA -0.499 55.018 55.300 0.361 0.000 0.933 28 M CB 2.063 34.758 32.600 0.159 0.000 1.750 28 M HN 1.155 nan 8.290 nan 0.000 0.494 29 A N 3.306 126.310 122.820 0.307 0.000 2.386 29 A HA 0.916 5.226 4.320 -0.017 0.000 0.311 29 A C -1.703 176.095 177.584 0.357 0.000 1.068 29 A CA -0.640 51.623 52.037 0.376 0.000 0.743 29 A CB 1.885 21.076 19.000 0.319 0.000 1.258 29 A HN 0.681 nan 8.150 nan 0.000 0.429 30 V N 0.380 120.607 119.914 0.520 0.000 2.962 30 V HA 0.854 4.964 4.120 -0.017 0.000 0.313 30 V C -0.036 176.372 176.094 0.522 0.000 1.099 30 V CA -0.153 62.436 62.300 0.482 0.000 0.971 30 V CB 2.067 34.230 31.823 0.565 0.000 1.028 30 V HN 1.520 nan 8.190 nan 0.000 0.430 31 A N 2.984 126.044 122.820 0.400 0.000 2.374 31 A HA 0.861 5.171 4.320 -0.017 0.000 0.305 31 A C -1.263 176.474 177.584 0.255 0.000 1.053 31 A CA -0.508 51.726 52.037 0.329 0.000 0.726 31 A CB 1.826 20.989 19.000 0.273 0.000 1.229 31 A HN 0.635 nan 8.150 nan 0.000 0.431 32 V N 2.996 123.076 119.914 0.277 0.000 2.435 32 V HA 0.370 4.480 4.120 -0.017 0.000 0.290 32 V C -0.702 175.507 176.094 0.191 0.000 1.030 32 V CA -0.296 62.144 62.300 0.233 0.000 0.881 32 V CB 1.410 33.401 31.823 0.280 0.000 0.983 32 V HN 0.704 nan 8.190 nan 0.000 0.445 33 I N 5.755 126.399 120.570 0.123 0.000 2.306 33 I HA 0.301 4.461 4.170 -0.017 0.000 0.288 33 I C -0.643 175.572 176.117 0.164 0.000 1.036 33 I CA -0.183 61.164 61.300 0.078 0.000 1.221 33 I CB 0.487 38.465 38.000 -0.036 0.000 1.385 33 I HN 0.559 nan 8.210 nan 0.000 0.472 34 Y N 5.491 125.866 120.300 0.125 0.000 2.328 34 Y HA 0.402 4.942 4.550 -0.017 0.000 0.337 34 Y C 0.815 176.765 175.900 0.082 0.000 0.966 34 Y CA -0.913 57.253 58.100 0.110 0.000 1.136 34 Y CB 0.911 39.459 38.460 0.146 0.000 1.170 34 Y HN 0.632 nan 8.280 nan 0.000 0.470 35 Q N 4.368 123.882 119.800 -0.477 0.000 2.457 35 Q HA -0.217 4.113 4.340 -0.017 0.000 0.283 35 Q C 0.918 176.816 176.000 -0.170 0.000 1.234 35 Q CA 1.630 57.200 55.803 -0.388 0.000 0.877 35 Q CB -1.381 27.081 28.738 -0.460 0.000 1.250 35 Q HN 1.432 nan 8.270 nan 0.000 0.481 36 G N -0.777 107.945 108.800 -0.130 0.000 2.153 36 G HA2 -0.382 3.567 3.960 -0.017 0.000 0.252 36 G HA3 -0.382 3.567 3.960 -0.017 0.000 0.252 36 G C -0.066 174.776 174.900 -0.096 0.000 0.994 36 G CA 0.611 45.645 45.100 -0.110 0.000 0.698 36 G HN 0.406 nan 8.290 nan 0.000 0.521 37 K N 0.652 121.012 120.400 -0.066 0.000 2.378 37 K HA 0.691 5.000 4.320 -0.017 0.000 0.252 37 K C -2.745 173.686 176.600 -0.281 0.000 0.931 37 K CA -2.260 53.926 56.287 -0.169 0.000 0.794 37 K CB 2.965 35.377 32.500 -0.148 0.000 1.181 37 K HN 0.018 nan 8.250 nan 0.000 0.425 38 P HA 0.303 nan 4.420 nan 0.000 0.293 38 P C -1.608 175.086 177.300 -1.011 0.000 1.291 38 P CA -0.564 62.195 63.100 -0.568 0.000 0.867 38 P CB 0.844 32.204 31.700 -0.566 0.000 1.074 39 Y N 0.799 120.804 120.300 -0.492 0.000 2.346 39 Y HA 0.433 4.973 4.550 -0.018 0.000 0.332 39 Y C -0.198 175.374 175.900 -0.548 0.000 0.985 39 Y CA -0.592 57.227 58.100 -0.468 0.000 1.112 39 Y CB 1.546 39.919 38.460 -0.146 0.000 1.170 39 Y HN 0.259 nan 8.280 nan 0.000 0.447 40 Y N 2.747 122.881 120.300 -0.277 0.000 2.387 40 Y HA 0.721 5.261 4.550 -0.017 0.000 0.330 40 Y C -0.867 174.499 175.900 -0.889 0.000 1.133 40 Y CA -1.594 56.318 58.100 -0.313 0.000 1.152 40 Y CB 1.155 39.517 38.460 -0.163 0.000 1.215 40 Y HN 0.361 nan 8.280 nan 0.000 0.466 41 F N -0.131 119.892 119.950 0.122 0.000 2.581 41 F HA 0.633 5.149 4.527 -0.018 0.000 0.311 41 F C -0.322 175.338 175.800 -0.234 0.000 1.113 41 F CA -1.120 56.731 58.000 -0.249 0.000 0.935 41 F CB 2.111 40.770 39.000 -0.569 0.000 1.232 41 F HN 0.414 nan 8.300 nan 0.000 0.445 42 T N -1.619 112.769 114.554 -0.276 0.000 2.906 42 T HA 0.735 5.075 4.350 -0.017 0.000 0.295 42 T C -1.473 173.143 174.700 -0.140 0.000 1.075 42 T CA -0.777 61.323 62.100 0.000 0.000 1.005 42 T CB 2.130 71.027 68.868 0.047 0.000 1.136 42 T HN 0.636 nan 8.240 nan 0.000 0.498 43 W N -0.130 121.253 121.300 0.139 0.000 3.213 43 W HA 0.480 5.129 4.660 -0.018 0.000 0.318 43 W C 0.727 177.266 176.519 0.033 0.000 1.248 43 W CA -0.270 57.125 57.345 0.083 0.000 1.187 43 W CB 1.691 31.204 29.460 0.088 0.000 1.403 43 W HN 1.374 nan 8.180 nan 0.000 0.556 44 G N 1.121 110.016 108.800 0.158 0.000 2.569 44 G HA2 -0.304 3.646 3.960 -0.017 0.000 0.259 44 G HA3 -0.304 3.646 3.960 -0.017 0.000 0.259 44 G C -1.590 173.142 174.900 -0.281 0.000 1.263 44 G CA -0.194 44.889 45.100 -0.027 0.000 0.928 44 G HN 0.483 nan 8.290 nan 0.000 0.572 45 Y N -0.012 120.386 120.300 0.164 0.000 2.420 45 Y HA 0.619 5.160 4.550 -0.015 0.000 0.334 45 Y C 1.350 177.368 175.900 0.197 0.000 1.094 45 Y CA 0.180 58.370 58.100 0.150 0.000 1.126 45 Y CB 2.008 40.524 38.460 0.094 0.000 1.217 45 Y HN 0.840 nan 8.280 nan 0.000 0.462 46 A N 0.477 123.500 122.820 0.338 0.000 2.063 46 A HA 0.112 4.421 4.320 -0.017 0.000 0.211 46 A C -0.127 177.695 177.584 0.397 0.000 1.177 46 A CA 0.838 53.038 52.037 0.272 0.000 0.759 46 A CB 0.231 19.297 19.000 0.111 0.000 0.857 46 A HN 0.624 nan 8.150 nan 0.000 0.468 47 D N -0.811 119.850 120.400 0.434 0.000 2.365 47 D HA 0.329 4.959 4.640 -0.017 0.000 0.235 47 D C 0.588 177.064 176.300 0.294 0.000 1.368 47 D CA -0.411 53.868 54.000 0.465 0.000 1.001 47 D CB 0.539 41.595 40.800 0.426 0.000 1.364 47 D HN 0.117 nan 8.370 nan 0.000 0.577 48 I N 1.914 122.590 120.570 0.176 0.000 2.226 48 I HA -0.201 3.959 4.170 -0.017 0.000 0.245 48 I C 2.444 178.468 176.117 -0.156 0.000 1.100 48 I CA 1.136 62.338 61.300 -0.163 0.000 1.374 48 I CB -0.176 37.654 38.000 -0.283 0.000 1.057 48 I HN 0.398 nan 8.210 nan 0.000 0.413 49 A N 1.314 124.113 122.820 -0.035 0.000 1.908 49 A HA -0.203 4.106 4.320 -0.017 0.000 0.218 49 A C 2.141 179.713 177.584 -0.019 0.000 1.181 49 A CA 1.707 53.717 52.037 -0.045 0.000 0.627 49 A CB -0.386 18.596 19.000 -0.031 0.000 0.818 49 A HN 0.415 nan 8.150 nan 0.000 0.445 50 K N -0.984 119.440 120.400 0.040 0.000 2.387 50 K HA 0.185 4.494 4.320 -0.017 0.000 0.198 50 K C -0.464 176.187 176.600 0.085 0.000 1.022 50 K CA 0.043 56.370 56.287 0.065 0.000 1.128 50 K CB 0.326 32.888 32.500 0.103 0.000 0.853 50 K HN 0.339 nan 8.250 nan 0.000 0.523 51 K N 1.397 121.823 120.400 0.043 0.000 3.156 51 K HA -0.229 4.081 4.320 -0.017 0.000 0.266 51 K C -0.417 176.416 176.600 0.388 0.000 0.966 51 K CA 0.391 56.751 56.287 0.120 0.000 0.719 51 K CB -1.308 31.247 32.500 0.090 0.000 1.333 51 K HN 0.148 nan 8.250 nan 0.000 0.468 52 Q N 0.699 120.725 119.800 0.376 0.000 2.274 52 Q HA 0.316 4.645 4.340 -0.017 0.000 0.256 52 Q C -2.400 173.775 176.000 0.292 0.000 0.927 52 Q CA -2.343 53.626 55.803 0.277 0.000 0.939 52 Q CB 1.149 30.007 28.738 0.201 0.000 1.201 52 Q HN 0.018 nan 8.270 nan 0.000 0.426 53 P HA 0.117 nan 4.420 nan 0.000 0.278 53 P C -0.848 176.466 177.300 0.024 0.000 1.258 53 P CA -0.476 62.585 63.100 -0.065 0.000 0.811 53 P CB 0.902 32.538 31.700 -0.107 0.000 1.063 54 V N 1.643 121.581 119.914 0.039 0.000 2.508 54 V HA 0.283 4.393 4.120 -0.017 0.000 0.281 54 V C 1.129 177.275 176.094 0.088 0.000 1.041 54 V CA 0.665 63.041 62.300 0.127 0.000 1.016 54 V CB 0.309 32.298 31.823 0.277 0.000 0.984 54 V HN 0.879 nan 8.190 nan 0.000 0.478 55 T N 1.641 116.239 114.554 0.074 0.000 2.858 55 T HA 0.356 4.695 4.350 -0.017 0.000 0.285 55 T C 0.367 175.084 174.700 0.029 0.000 1.052 55 T CA -0.732 61.382 62.100 0.023 0.000 1.009 55 T CB 1.686 70.544 68.868 -0.016 0.000 1.241 55 T HN 0.447 nan 8.240 nan 0.000 0.542 56 Q N -0.308 119.458 119.800 -0.057 0.000 2.515 56 Q HA 0.037 4.367 4.340 -0.017 0.000 0.212 56 Q C 1.193 177.116 176.000 -0.127 0.000 0.970 56 Q CA 0.803 56.524 55.803 -0.137 0.000 0.941 56 Q CB -0.054 28.498 28.738 -0.310 0.000 0.998 56 Q HN 0.592 nan 8.270 nan 0.000 0.518 57 Q N -1.078 118.666 119.800 -0.093 0.000 2.280 57 Q HA 0.091 4.421 4.340 -0.017 0.000 0.228 57 Q C -0.099 175.852 176.000 -0.081 0.000 0.857 57 Q CA 0.163 55.882 55.803 -0.141 0.000 0.939 57 Q CB 1.194 29.833 28.738 -0.165 0.000 1.114 57 Q HN 0.074 nan 8.270 nan 0.000 0.514 58 T N 1.333 115.872 114.554 -0.025 0.000 2.902 58 T HA 0.152 4.492 4.350 -0.017 0.000 0.301 58 T C -0.073 174.587 174.700 -0.067 0.000 1.012 58 T CA 0.184 62.240 62.100 -0.073 0.000 1.151 58 T CB 0.310 69.086 68.868 -0.153 0.000 0.946 58 T HN 0.140 nan 8.240 nan 0.000 0.542 59 L N 3.651 124.818 121.223 -0.093 0.000 2.312 59 L HA 0.524 4.854 4.340 -0.017 0.000 0.281 59 L C -0.574 176.243 176.870 -0.089 0.000 1.070 59 L CA -0.478 54.344 54.840 -0.031 0.000 0.805 59 L CB 0.532 42.547 42.059 -0.073 0.000 1.174 59 L HN 0.561 nan 8.230 nan 0.000 0.434 60 F N 0.665 120.676 119.950 0.101 0.000 2.579 60 F HA 0.376 4.893 4.527 -0.017 0.000 0.324 60 F C 0.224 175.901 175.800 -0.204 0.000 1.058 60 F CA -0.859 57.189 58.000 0.079 0.000 0.944 60 F CB 1.473 40.617 39.000 0.238 0.000 1.245 60 F HN 0.350 nan 8.300 nan 0.000 0.477 61 E N 2.047 121.969 120.200 -0.464 0.000 2.223 61 E HA 0.213 4.553 4.350 -0.017 0.000 0.282 61 E C 0.521 177.062 176.600 -0.099 0.000 1.046 61 E CA -0.088 56.066 56.400 -0.411 0.000 0.857 61 E CB 0.838 30.141 29.700 -0.662 0.000 1.055 61 E HN 0.594 nan 8.360 nan 0.000 0.409 62 L N 2.967 124.203 121.223 0.021 0.000 2.395 62 L HA 0.021 4.351 4.340 -0.017 0.000 0.218 62 L C 1.458 178.422 176.870 0.157 0.000 1.130 62 L CA 0.593 55.507 54.840 0.123 0.000 0.826 62 L CB -0.969 41.175 42.059 0.142 0.000 0.941 62 L HN 0.899 nan 8.230 nan 0.000 0.451 63 G N 0.340 109.228 108.800 0.148 0.000 2.596 63 G HA2 -0.399 3.551 3.960 -0.017 0.000 0.295 63 G HA3 -0.399 3.551 3.960 -0.017 0.000 0.295 63 G C 0.878 175.916 174.900 0.230 0.000 1.240 63 G CA 0.422 45.640 45.100 0.197 0.000 0.985 63 G HN 0.200 nan 8.290 nan 0.000 0.555 64 S N -0.410 115.423 115.700 0.223 0.000 2.442 64 S HA 0.016 4.475 4.470 -0.017 0.000 0.236 64 S C 2.431 177.161 174.600 0.216 0.000 1.007 64 S CA 1.402 59.749 58.200 0.246 0.000 0.965 64 S CB -0.170 63.192 63.200 0.269 0.000 0.773 64 S HN 0.742 nan 8.310 nan 0.000 0.504 65 V N 1.655 121.690 119.914 0.201 0.000 2.867 65 V HA -0.122 3.988 4.120 -0.017 0.000 0.260 65 V C 2.083 178.301 176.094 0.207 0.000 1.099 65 V CA 1.344 63.748 62.300 0.175 0.000 1.122 65 V CB -0.784 31.167 31.823 0.212 0.000 0.708 65 V HN 0.438 nan 8.190 nan 0.000 0.490 66 S N -0.024 115.825 115.700 0.249 0.000 2.419 66 S HA -0.214 4.245 4.470 -0.017 0.000 0.235 66 S C 1.875 176.633 174.600 0.264 0.000 1.019 66 S CA 1.214 59.599 58.200 0.309 0.000 0.982 66 S CB -0.254 63.059 63.200 0.188 0.000 0.789 66 S HN 0.678 nan 8.310 nan 0.000 0.490 67 K N 1.099 121.601 120.400 0.169 0.000 2.281 67 K HA -0.108 4.202 4.320 -0.017 0.000 0.203 67 K C 2.366 178.972 176.600 0.009 0.000 1.046 67 K CA 1.597 57.955 56.287 0.119 0.000 0.938 67 K CB -0.602 31.986 32.500 0.146 0.000 0.737 67 K HN 0.610 nan 8.250 nan 0.000 0.458 68 T N -0.777 113.681 114.554 -0.160 0.000 2.777 68 T HA -0.114 4.225 4.350 -0.017 0.000 0.266 68 T C 1.768 176.397 174.700 -0.118 0.000 1.040 68 T CA 0.828 62.644 62.100 -0.473 0.000 1.141 68 T CB -0.418 67.847 68.868 -1.004 0.000 0.868 68 T HN 0.015 nan 8.240 nan 0.000 0.444 69 F N 2.240 122.183 119.950 -0.012 0.000 2.102 69 F HA -0.001 4.516 4.527 -0.017 0.000 0.298 69 F C 3.051 178.885 175.800 0.056 0.000 1.105 69 F CA 1.444 59.406 58.000 -0.063 0.000 1.239 69 F CB -1.292 37.602 39.000 -0.177 0.000 0.991 69 F HN 0.126 nan 8.300 nan 0.000 0.474 70 T N -0.534 114.201 114.554 0.301 0.000 2.684 70 T HA -0.180 4.160 4.350 -0.017 0.000 0.267 70 T C 2.336 177.207 174.700 0.285 0.000 1.036 70 T CA 1.579 63.872 62.100 0.321 0.000 1.148 70 T CB -1.119 67.935 68.868 0.309 0.000 0.863 70 T HN 0.447 nan 8.240 nan 0.000 0.436 71 G N 0.568 109.495 108.800 0.211 0.000 2.422 71 G HA2 -0.145 3.804 3.960 -0.017 0.000 0.218 71 G HA3 -0.145 3.804 3.960 -0.017 0.000 0.218 71 G C 1.685 176.720 174.900 0.224 0.000 1.146 71 G CA 0.749 45.966 45.100 0.195 0.000 0.769 71 G HN 0.442 nan 8.290 nan 0.000 0.547 72 V N 0.448 120.501 119.914 0.231 0.000 2.379 72 V HA -0.053 4.057 4.120 -0.017 0.000 0.245 72 V C 2.619 178.823 176.094 0.183 0.000 1.044 72 V CA 1.384 63.840 62.300 0.261 0.000 1.036 72 V CB -0.228 31.847 31.823 0.421 0.000 0.664 72 V HN 0.355 nan 8.190 nan 0.000 0.453 73 L N 1.382 122.682 121.223 0.129 0.000 2.079 73 L HA -0.059 4.271 4.340 -0.017 0.000 0.210 73 L C 2.296 179.177 176.870 0.019 0.000 1.081 73 L CA 2.457 57.300 54.840 0.005 0.000 0.752 73 L CB -1.247 40.733 42.059 -0.132 0.000 0.896 73 L HN 0.274 nan 8.230 nan 0.000 0.433 74 G N -1.072 107.796 108.800 0.114 0.000 2.421 74 G HA2 -0.231 3.719 3.960 -0.017 0.000 0.216 74 G HA3 -0.231 3.719 3.960 -0.017 0.000 0.216 74 G C 1.537 176.527 174.900 0.149 0.000 1.171 74 G CA 0.597 45.781 45.100 0.141 0.000 0.775 74 G HN 0.594 nan 8.290 nan 0.000 0.543 75 G N 0.654 109.556 108.800 0.171 0.000 2.440 75 G HA2 -0.268 3.682 3.960 -0.017 0.000 0.218 75 G HA3 -0.268 3.682 3.960 -0.017 0.000 0.218 75 G C 1.445 176.398 174.900 0.089 0.000 1.154 75 G CA 1.446 46.629 45.100 0.138 0.000 0.767 75 G HN 0.524 nan 8.290 nan 0.000 0.552 76 D N 0.568 121.010 120.400 0.071 0.000 2.123 76 D HA -0.007 4.622 4.640 -0.017 0.000 0.196 76 D C 2.683 178.989 176.300 0.010 0.000 0.992 76 D CA 1.616 55.638 54.000 0.037 0.000 0.833 76 D CB -0.298 40.517 40.800 0.025 0.000 0.954 76 D HN 0.252 nan 8.370 nan 0.000 0.455 77 A N 0.092 122.906 122.820 -0.010 0.000 1.883 77 A HA -0.145 4.164 4.320 -0.017 0.000 0.217 77 A C 2.375 179.957 177.584 -0.004 0.000 1.186 77 A CA 1.426 53.442 52.037 -0.035 0.000 0.624 77 A CB -0.884 18.063 19.000 -0.089 0.000 0.822 77 A HN 0.406 nan 8.150 nan 0.000 0.444 78 I N -0.200 120.385 120.570 0.025 0.000 2.179 78 I HA -0.286 3.873 4.170 -0.017 0.000 0.242 78 I C 2.939 179.080 176.117 0.040 0.000 1.088 78 I CA 1.167 62.493 61.300 0.044 0.000 1.357 78 I CB -0.345 37.700 38.000 0.076 0.000 1.051 78 I HN 0.341 nan 8.210 nan 0.000 0.409 79 A N 0.599 123.444 122.820 0.041 0.000 2.024 79 A HA -0.186 4.123 4.320 -0.017 0.000 0.220 79 A C 2.291 179.887 177.584 0.021 0.000 1.164 79 A CA 1.410 53.468 52.037 0.034 0.000 0.643 79 A CB -0.579 18.442 19.000 0.036 0.000 0.806 79 A HN 0.373 nan 8.150 nan 0.000 0.451 80 R N -1.565 118.944 120.500 0.014 0.000 2.299 80 R HA 0.131 4.461 4.340 -0.017 0.000 0.197 80 R C 1.362 177.668 176.300 0.011 0.000 0.971 80 R CA 0.566 56.669 56.100 0.006 0.000 1.030 80 R CB -0.167 30.129 30.300 -0.007 0.000 0.932 80 R HN 0.708 nan 8.270 nan 0.000 0.477 81 G N 1.366 110.178 108.800 0.020 0.000 2.148 81 G HA2 -0.307 3.643 3.960 -0.017 0.000 0.254 81 G HA3 -0.307 3.643 3.960 -0.017 0.000 0.254 81 G C 0.553 175.473 174.900 0.034 0.000 0.981 81 G CA 0.503 45.619 45.100 0.028 0.000 0.670 81 G HN 0.434 nan 8.290 nan 0.000 0.528 82 E N -0.528 119.688 120.200 0.026 0.000 2.299 82 E HA 0.278 4.618 4.350 -0.017 0.000 0.193 82 E C 1.451 178.097 176.600 0.075 0.000 0.998 82 E CA 1.116 57.537 56.400 0.034 0.000 0.851 82 E CB 0.155 29.853 29.700 -0.004 0.000 0.795 82 E HN 0.906 nan 8.360 nan 0.000 0.492 83 I N -3.152 117.452 120.570 0.058 0.000 3.181 83 I HA 0.486 4.646 4.170 -0.017 0.000 0.311 83 I C -1.595 174.578 176.117 0.094 0.000 1.287 83 I CA -1.278 60.076 61.300 0.090 0.000 0.958 83 I CB 2.219 40.128 38.000 -0.152 0.000 1.294 83 I HN -0.356 nan 8.210 nan 0.000 0.467 84 K N 1.945 122.428 120.400 0.139 0.000 2.469 84 K HA 0.522 4.831 4.320 -0.017 0.000 0.254 84 K C -0.065 176.600 176.600 0.109 0.000 0.939 84 K CA -0.778 55.575 56.287 0.110 0.000 0.812 84 K CB 2.955 35.519 32.500 0.107 0.000 1.301 84 K HN 0.582 nan 8.250 nan 0.000 0.433 85 L N 0.907 122.178 121.223 0.080 0.000 2.291 85 L HA -0.137 4.192 4.340 -0.017 0.000 0.214 85 L C 1.762 178.655 176.870 0.038 0.000 1.120 85 L CA 1.225 56.096 54.840 0.051 0.000 0.799 85 L CB -0.179 41.873 42.059 -0.011 0.000 0.925 85 L HN 0.708 nan 8.230 nan 0.000 0.446 86 S N -2.575 113.158 115.700 0.056 0.000 2.522 86 S HA 0.007 4.466 4.470 -0.017 0.000 0.227 86 S C 0.540 175.196 174.600 0.094 0.000 0.986 86 S CA -0.190 58.041 58.200 0.052 0.000 0.929 86 S CB -0.355 62.876 63.200 0.051 0.000 0.769 86 S HN 0.235 nan 8.310 nan 0.000 0.529 87 D N 4.170 124.660 120.400 0.149 0.000 2.389 87 D HA 0.293 4.923 4.640 -0.017 0.000 0.247 87 D C -2.509 173.930 176.300 0.232 0.000 1.128 87 D CA -1.569 52.556 54.000 0.209 0.000 0.884 87 D CB 0.799 41.825 40.800 0.377 0.000 1.194 87 D HN 0.175 nan 8.370 nan 0.000 0.441 88 P HA 0.045 nan 4.420 nan 0.000 0.272 88 P C 0.704 178.176 177.300 0.286 0.000 1.223 88 P CA -0.215 63.022 63.100 0.227 0.000 0.784 88 P CB 0.573 32.381 31.700 0.179 0.000 0.923 89 T N 0.212 114.962 114.554 0.326 0.000 2.788 89 T HA -0.147 4.193 4.350 -0.017 0.000 0.268 89 T C 1.691 176.552 174.700 0.268 0.000 1.044 89 T CA 2.379 64.677 62.100 0.329 0.000 1.139 89 T CB -1.094 67.989 68.868 0.357 0.000 0.867 89 T HN 0.652 nan 8.240 nan 0.000 0.454 90 T N 0.813 115.488 114.554 0.202 0.000 2.929 90 T HA -0.090 4.250 4.350 -0.017 0.000 0.271 90 T C 1.784 176.517 174.700 0.054 0.000 1.085 90 T CA 1.243 63.413 62.100 0.116 0.000 1.125 90 T CB -0.345 68.583 68.868 0.101 0.000 0.874 90 T HN 0.454 nan 8.240 nan 0.000 0.494 91 K N 0.158 120.549 120.400 -0.016 0.000 2.209 91 K HA -0.128 4.182 4.320 -0.017 0.000 0.204 91 K C 1.147 177.510 176.600 -0.395 0.000 1.048 91 K CA 1.266 57.401 56.287 -0.253 0.000 0.940 91 K CB -0.213 32.032 32.500 -0.426 0.000 0.729 91 K HN 0.581 nan 8.250 nan 0.000 0.451 92 Y N -2.620 117.717 120.300 0.061 0.000 2.442 92 Y HA 0.145 4.685 4.550 -0.017 0.000 0.250 92 Y C 0.202 176.147 175.900 0.074 0.000 1.113 92 Y CA -0.585 57.531 58.100 0.026 0.000 1.273 92 Y CB 0.609 39.050 38.460 -0.032 0.000 1.138 92 Y HN 0.127 nan 8.280 nan 0.000 0.522 93 W N 3.043 124.339 121.300 -0.007 0.000 1.608 93 W HA 0.395 5.044 4.660 -0.018 0.000 0.308 93 W C -2.468 173.997 176.519 -0.089 0.000 0.925 93 W CA -3.526 53.774 57.345 -0.074 0.000 1.614 93 W CB 0.724 30.089 29.460 -0.160 0.000 1.796 93 W HN -0.152 nan 8.180 nan 0.000 0.407 94 P HA -0.204 nan 4.420 nan 0.000 0.222 94 P C 0.835 178.110 177.300 -0.043 0.000 1.142 94 P CA 1.821 64.950 63.100 0.048 0.000 0.788 94 P CB 0.460 32.191 31.700 0.053 0.000 0.767 95 E N -0.935 119.204 120.200 -0.101 0.000 2.285 95 E HA -0.013 4.327 4.350 -0.017 0.000 0.194 95 E C 0.595 176.939 176.600 -0.428 0.000 0.997 95 E CA 0.079 56.347 56.400 -0.220 0.000 0.845 95 E CB -0.588 29.025 29.700 -0.144 0.000 0.782 95 E HN 0.094 nan 8.360 nan 0.000 0.491 96 L N 1.431 122.253 121.223 -0.669 0.000 2.451 96 L HA 0.020 4.350 4.340 -0.017 0.000 0.272 96 L C 0.849 177.553 176.870 -0.276 0.000 1.258 96 L CA 0.940 55.344 54.840 -0.727 0.000 1.132 96 L CB -0.250 41.245 42.059 -0.940 0.000 1.361 96 L HN -0.047 nan 8.230 nan 0.000 0.438 97 T N 1.581 116.036 114.554 -0.165 0.000 3.057 97 T HA 0.262 4.602 4.350 -0.017 0.000 0.254 97 T C 0.980 175.715 174.700 0.059 0.000 1.094 97 T CA 0.447 62.529 62.100 -0.031 0.000 1.088 97 T CB 0.120 68.959 68.868 -0.048 0.000 0.934 97 T HN 0.620 nan 8.240 nan 0.000 0.497 98 A N 2.058 124.949 122.820 0.118 0.000 2.520 98 A HA 0.160 4.470 4.320 -0.017 0.000 0.235 98 A C 1.543 179.229 177.584 0.169 0.000 1.065 98 A CA -0.077 52.056 52.037 0.159 0.000 0.764 98 A CB 0.311 19.442 19.000 0.218 0.000 1.002 98 A HN 0.566 nan 8.150 nan 0.000 0.502 99 K N 1.442 121.883 120.400 0.068 0.000 2.113 99 K HA -0.293 4.017 4.320 -0.017 0.000 0.208 99 K C 1.423 178.020 176.600 -0.004 0.000 1.047 99 K CA 2.012 58.317 56.287 0.031 0.000 0.928 99 K CB -0.371 32.125 32.500 -0.008 0.000 0.716 99 K HN 0.750 nan 8.250 nan 0.000 0.446 100 Q N 0.899 120.642 119.800 -0.095 0.000 2.077 100 Q HA -0.158 4.172 4.340 -0.017 0.000 0.206 100 Q C 1.721 177.558 176.000 -0.272 0.000 0.989 100 Q CA 2.218 57.852 55.803 -0.282 0.000 0.853 100 Q CB -0.682 27.722 28.738 -0.558 0.000 0.907 100 Q HN 0.486 nan 8.270 nan 0.000 0.418 101 W N 1.594 122.954 121.300 0.100 0.000 2.632 101 W HA -0.066 4.583 4.660 -0.018 0.000 0.248 101 W C 1.633 178.223 176.519 0.119 0.000 1.259 101 W CA 0.288 57.713 57.345 0.134 0.000 1.288 101 W CB -0.403 29.112 29.460 0.091 0.000 1.136 101 W HN 0.273 nan 8.180 nan 0.000 0.640 102 N N 0.165 118.967 118.700 0.169 0.000 2.051 102 N HA -0.194 4.536 4.740 -0.017 0.000 0.199 102 N C 1.673 177.286 175.510 0.172 0.000 1.045 102 N CA 2.082 55.220 53.050 0.146 0.000 0.884 102 N CB -0.900 37.637 38.487 0.083 0.000 1.082 102 N HN 0.207 nan 8.380 nan 0.000 0.495 103 G N 0.304 109.192 108.800 0.147 0.000 3.518 103 G HA2 0.320 4.269 3.960 -0.017 0.000 0.273 103 G HA3 0.320 4.269 3.960 -0.017 0.000 0.273 103 G C 0.219 175.291 174.900 0.287 0.000 1.199 103 G CA -0.313 44.901 45.100 0.189 0.000 0.899 103 G HN 0.211 nan 8.290 nan 0.000 0.533 104 I N 2.607 123.369 120.570 0.320 0.000 2.352 104 I HA 0.229 4.389 4.170 -0.017 0.000 0.290 104 I C 0.953 177.359 176.117 0.482 0.000 1.036 104 I CA -0.424 61.168 61.300 0.487 0.000 1.336 104 I CB 1.218 39.434 38.000 0.360 0.000 1.407 104 I HN 0.081 nan 8.210 nan 0.000 0.497 105 T N 3.094 117.901 114.554 0.421 0.000 2.923 105 T HA 0.433 4.773 4.350 -0.017 0.000 0.281 105 T C 1.288 176.077 174.700 0.148 0.000 0.995 105 T CA -0.881 61.317 62.100 0.164 0.000 0.985 105 T CB 1.393 70.236 68.868 -0.040 0.000 1.114 105 T HN 0.417 nan 8.240 nan 0.000 0.548 106 L N 0.245 121.559 121.223 0.152 0.000 2.042 106 L HA -0.065 4.264 4.340 -0.017 0.000 0.210 106 L C 2.616 179.516 176.870 0.049 0.000 1.076 106 L CA 1.261 56.221 54.840 0.199 0.000 0.749 106 L CB -0.866 41.322 42.059 0.214 0.000 0.893 106 L HN 0.640 nan 8.230 nan 0.000 0.432 107 L N -0.586 120.595 121.223 -0.070 0.000 2.043 107 L HA -0.269 4.061 4.340 -0.017 0.000 0.212 107 L C 2.730 179.563 176.870 -0.061 0.000 1.075 107 L CA 1.867 56.605 54.840 -0.171 0.000 0.752 107 L CB -0.713 41.244 42.059 -0.170 0.000 0.891 107 L HN 0.252 nan 8.230 nan 0.000 0.432 108 H N -0.330 118.813 119.070 0.122 0.000 2.319 108 H HA -0.136 4.409 4.556 -0.018 0.000 0.299 108 H C 2.379 177.717 175.328 0.016 0.000 1.092 108 H CA 2.050 58.169 56.048 0.118 0.000 1.302 108 H CB -0.561 29.294 29.762 0.154 0.000 1.373 108 H HN 0.377 nan 8.280 nan 0.000 0.497 109 L N 0.162 121.486 121.223 0.170 0.000 1.994 109 L HA -0.155 4.175 4.340 -0.017 0.000 0.208 109 L C 2.861 179.644 176.870 -0.145 0.000 1.071 109 L CA 1.150 56.045 54.840 0.091 0.000 0.745 109 L CB -0.672 41.504 42.059 0.195 0.000 0.892 109 L HN 0.217 nan 8.230 nan 0.000 0.431 110 A N -0.325 122.253 122.820 -0.404 0.000 2.076 110 A HA -0.186 4.124 4.320 -0.017 0.000 0.220 110 A C 2.048 179.203 177.584 -0.716 0.000 1.160 110 A CA 2.148 53.676 52.037 -0.850 0.000 0.653 110 A CB -0.771 17.269 19.000 -1.601 0.000 0.801 110 A HN 0.572 nan 8.150 nan 0.000 0.455 111 T N -6.498 107.752 114.554 -0.506 0.000 3.129 111 T HA 0.324 4.663 4.350 -0.017 0.000 0.267 111 T C 0.249 174.641 174.700 -0.514 0.000 1.018 111 T CA 0.201 61.988 62.100 -0.521 0.000 0.903 111 T CB -0.500 68.365 68.868 -0.004 0.000 1.067 111 T HN 0.693 nan 8.240 nan 0.000 0.549 112 Y N 1.026 121.293 120.300 -0.054 0.000 4.177 112 Y HA -0.252 4.288 4.550 -0.017 0.000 0.227 112 Y C 1.128 176.979 175.900 -0.081 0.000 1.154 112 Y CA 0.490 58.560 58.100 -0.051 0.000 1.887 112 Y CB -3.191 35.245 38.460 -0.039 0.000 1.594 112 Y HN 0.603 nan 8.280 nan 0.000 0.668 113 T N -4.362 110.177 114.554 -0.025 0.000 3.215 113 T HA 0.700 5.039 4.350 -0.017 0.000 0.271 113 T C 1.496 176.160 174.700 -0.060 0.000 1.012 113 T CA 0.162 62.176 62.100 -0.144 0.000 0.899 113 T CB 0.576 69.129 68.868 -0.526 0.000 1.089 113 T HN 0.488 nan 8.240 nan 0.000 0.552 114 A N 1.569 124.420 122.820 0.052 0.000 1.969 114 A HA 0.526 4.836 4.320 -0.017 0.000 0.218 114 A C 1.926 179.591 177.584 0.134 0.000 1.169 114 A CA 0.888 52.952 52.037 0.044 0.000 0.635 114 A CB -0.800 18.237 19.000 0.061 0.000 0.810 114 A HN 1.472 nan 8.150 nan 0.000 0.445 115 G N -3.482 105.486 108.800 0.280 0.000 2.244 115 G HA2 0.447 4.397 3.960 -0.017 0.000 0.163 115 G HA3 0.447 4.397 3.960 -0.017 0.000 0.163 115 G C 0.915 176.076 174.900 0.435 0.000 1.064 115 G CA 0.371 45.714 45.100 0.404 0.000 0.757 115 G HN 1.959 nan 8.290 nan 0.000 0.484 116 G N -0.793 108.288 108.800 0.469 0.000 2.151 116 G HA2 -0.073 3.877 3.960 -0.017 0.000 0.156 116 G HA3 -0.073 3.877 3.960 -0.017 0.000 0.156 116 G C 0.360 175.472 174.900 0.353 0.000 1.017 116 G CA -0.070 45.196 45.100 0.275 0.000 0.686 116 G HN 1.145 nan 8.290 nan 0.000 0.503 117 L N 1.781 123.042 121.223 0.062 0.000 2.456 117 L HA 0.319 4.649 4.340 -0.017 0.000 0.272 117 L C -1.098 175.792 176.870 0.033 0.000 1.189 117 L CA -1.606 53.076 54.840 -0.264 0.000 0.846 117 L CB 0.437 42.311 42.059 -0.308 0.000 1.111 117 L HN 0.033 nan 8.230 nan 0.000 0.475 118 P HA -0.041 nan 4.420 nan 0.000 0.272 118 P C 0.487 177.840 177.300 0.089 0.000 1.223 118 P CA -0.452 62.727 63.100 0.131 0.000 0.784 118 P CB 0.887 32.694 31.700 0.179 0.000 0.923 119 L N 0.931 122.202 121.223 0.080 0.000 2.013 119 L HA -0.133 4.196 4.340 -0.017 0.000 0.212 119 L C 0.914 177.810 176.870 0.043 0.000 1.073 119 L CA 2.256 57.132 54.840 0.061 0.000 0.753 119 L CB -0.900 41.208 42.059 0.081 0.000 0.890 119 L HN 0.383 nan 8.230 nan 0.000 0.432 120 Q N -1.231 118.586 119.800 0.029 0.000 2.348 120 Q HA 0.472 4.802 4.340 -0.017 0.000 0.271 120 Q C -1.218 174.734 176.000 -0.080 0.000 1.067 120 Q CA -0.701 55.100 55.803 -0.004 0.000 0.839 120 Q CB 1.969 30.698 28.738 -0.014 0.000 1.354 120 Q HN 0.015 nan 8.270 nan 0.000 0.447 121 V N 4.803 124.644 119.914 -0.122 0.000 2.488 121 V HA 0.326 4.435 4.120 -0.017 0.000 0.277 121 V C -2.018 173.905 176.094 -0.285 0.000 1.046 121 V CA -1.482 60.613 62.300 -0.341 0.000 0.986 121 V CB 0.642 32.298 31.823 -0.278 0.000 0.989 121 V HN 0.788 nan 8.190 nan 0.000 0.475 122 P HA 0.040 nan 4.420 nan 0.000 0.264 122 P C 0.320 177.534 177.300 -0.143 0.000 1.183 122 P CA 0.045 63.016 63.100 -0.214 0.000 0.763 122 P CB 0.474 32.056 31.700 -0.196 0.000 0.807 123 D N 2.620 122.978 120.400 -0.071 0.000 2.310 123 D HA -0.149 4.480 4.640 -0.017 0.000 0.212 123 D C 1.172 177.455 176.300 -0.027 0.000 0.965 123 D CA 0.955 54.934 54.000 -0.035 0.000 0.879 123 D CB -0.112 40.682 40.800 -0.010 0.000 0.921 123 D HN 0.572 nan 8.370 nan 0.000 0.510 124 E N 1.056 121.236 120.200 -0.033 0.000 2.427 124 E HA -0.008 4.331 4.350 -0.017 0.000 0.196 124 E C 0.733 177.322 176.600 -0.018 0.000 1.028 124 E CA 0.029 56.420 56.400 -0.015 0.000 0.864 124 E CB 0.043 29.741 29.700 -0.003 0.000 0.813 124 E HN 0.069 nan 8.360 nan 0.000 0.514 125 V N 2.438 122.321 119.914 -0.053 0.000 2.427 125 V HA 0.040 4.149 4.120 -0.017 0.000 0.268 125 V C 0.936 177.019 176.094 -0.019 0.000 1.046 125 V CA 0.313 62.587 62.300 -0.043 0.000 0.970 125 V CB 0.957 32.707 31.823 -0.122 0.000 1.001 125 V HN 0.140 nan 8.190 nan 0.000 0.476 126 K N 2.559 122.965 120.400 0.010 0.000 2.401 126 K HA 0.190 4.500 4.320 -0.017 0.000 0.230 126 K C 1.145 177.760 176.600 0.026 0.000 1.183 126 K CA 0.407 56.703 56.287 0.014 0.000 0.798 126 K CB 0.053 32.562 32.500 0.015 0.000 1.455 126 K HN 0.662 nan 8.250 nan 0.000 0.430 127 S N 1.011 116.733 115.700 0.038 0.000 2.598 127 S HA -0.031 4.428 4.470 -0.017 0.000 0.256 127 S C 1.248 175.892 174.600 0.074 0.000 1.350 127 S CA 0.162 58.390 58.200 0.047 0.000 0.984 127 S CB 1.099 64.330 63.200 0.050 0.000 0.930 127 S HN 0.317 nan 8.310 nan 0.000 0.577 128 S N 0.720 116.465 115.700 0.074 0.000 2.447 128 S HA -0.062 4.398 4.470 -0.017 0.000 0.233 128 S C 1.873 176.579 174.600 0.176 0.000 1.006 128 S CA 0.935 59.202 58.200 0.111 0.000 0.957 128 S CB -0.827 62.418 63.200 0.075 0.000 0.773 128 S HN 0.634 nan 8.310 nan 0.000 0.507 129 S N 1.759 117.538 115.700 0.131 0.000 2.357 129 S HA -0.069 4.390 4.470 -0.017 0.000 0.221 129 S C 1.559 176.246 174.600 0.144 0.000 1.031 129 S CA 1.067 59.345 58.200 0.130 0.000 0.982 129 S CB -0.508 62.744 63.200 0.087 0.000 0.853 129 S HN 0.499 nan 8.310 nan 0.000 0.458 130 D N 1.210 121.686 120.400 0.127 0.000 2.123 130 D HA -0.086 4.543 4.640 -0.017 0.000 0.196 130 D C 1.878 178.296 176.300 0.198 0.000 0.992 130 D CA 0.630 54.707 54.000 0.128 0.000 0.833 130 D CB -0.464 40.386 40.800 0.084 0.000 0.954 130 D HN 0.197 nan 8.370 nan 0.000 0.455 131 L N 0.775 122.142 121.223 0.240 0.000 1.955 131 L HA -0.152 4.177 4.340 -0.017 0.000 0.213 131 L C 2.403 179.594 176.870 0.536 0.000 1.072 131 L CA 1.425 56.503 54.840 0.396 0.000 0.755 131 L CB -1.013 41.296 42.059 0.417 0.000 0.888 131 L HN 0.082 nan 8.230 nan 0.000 0.432 132 L N -0.689 120.820 121.223 0.477 0.000 2.043 132 L HA -0.270 4.060 4.340 -0.017 0.000 0.212 132 L C 2.679 179.601 176.870 0.086 0.000 1.075 132 L CA 1.876 56.846 54.840 0.216 0.000 0.752 132 L CB -0.527 41.591 42.059 0.099 0.000 0.891 132 L HN 0.244 nan 8.230 nan 0.000 0.432 133 R N -1.256 119.324 120.500 0.133 0.000 2.083 133 R HA -0.228 4.102 4.340 -0.017 0.000 0.237 133 R C 2.316 178.687 176.300 0.119 0.000 1.137 133 R CA 2.061 58.221 56.100 0.101 0.000 0.951 133 R CB -0.647 29.721 30.300 0.113 0.000 0.851 133 R HN 0.516 nan 8.270 nan 0.000 0.434 134 F N 0.453 120.424 119.950 0.034 0.000 2.091 134 F HA -0.287 4.230 4.527 -0.016 0.000 0.299 134 F C 1.588 177.373 175.800 -0.025 0.000 1.103 134 F CA 1.582 59.552 58.000 -0.050 0.000 1.228 134 F CB -0.607 38.279 39.000 -0.190 0.000 0.984 134 F HN 0.020 nan 8.300 nan 0.000 0.477 135 Y N 0.380 120.640 120.300 -0.065 0.000 2.163 135 Y HA -0.187 4.353 4.550 -0.017 0.000 0.288 135 Y C 2.712 178.731 175.900 0.198 0.000 1.136 135 Y CA 1.685 59.748 58.100 -0.062 0.000 1.147 135 Y CB -0.997 37.411 38.460 -0.086 0.000 0.987 135 Y HN 0.092 nan 8.280 nan 0.000 0.509 136 Q N 0.058 119.952 119.800 0.157 0.000 2.124 136 Q HA -0.161 4.168 4.340 -0.017 0.000 0.202 136 Q C 1.368 177.469 176.000 0.167 0.000 0.977 136 Q CA 1.231 57.135 55.803 0.167 0.000 0.850 136 Q CB -0.345 28.394 28.738 0.002 0.000 0.901 136 Q HN 0.536 nan 8.270 nan 0.000 0.429 137 N N -0.665 118.082 118.700 0.078 0.000 2.422 137 N HA -0.054 4.675 4.740 -0.017 0.000 0.181 137 N C 0.090 175.600 175.510 0.000 0.000 1.080 137 N CA -0.031 53.036 53.050 0.028 0.000 0.893 137 N CB -0.114 38.385 38.487 0.019 0.000 0.973 137 N HN 0.234 nan 8.380 nan 0.000 0.456 138 W N 3.084 124.261 121.300 -0.206 0.000 2.264 138 W HA 0.066 4.716 4.660 -0.017 0.000 0.331 138 W C -0.329 176.078 176.519 -0.187 0.000 1.364 138 W CA 0.110 57.299 57.345 -0.261 0.000 1.253 138 W CB 0.546 29.783 29.460 -0.371 0.000 1.215 138 W HN -0.123 nan 8.180 nan 0.000 0.561 139 Q N 8.092 127.342 119.800 -0.917 0.000 2.333 139 Q HA 0.334 4.663 4.340 -0.017 0.000 0.265 139 Q C -2.087 173.010 176.000 -1.505 0.000 0.989 139 Q CA -2.131 53.056 55.803 -1.027 0.000 0.842 139 Q CB 1.303 29.725 28.738 -0.526 0.000 1.262 139 Q HN 0.334 nan 8.270 nan 0.000 0.451 140 P HA 0.123 nan 4.420 nan 0.000 0.271 140 P C -0.238 176.657 177.300 -0.676 0.000 1.218 140 P CA 0.022 62.417 63.100 -1.175 0.000 0.780 140 P CB 0.963 32.164 31.700 -0.832 0.000 0.901 141 A N 2.495 124.916 122.820 -0.666 0.000 2.030 141 A HA 0.127 4.436 4.320 -0.017 0.000 0.215 141 A C 0.218 177.269 177.584 -0.888 0.000 1.164 141 A CA 0.712 52.209 52.037 -0.901 0.000 0.697 141 A CB -0.172 17.904 19.000 -1.540 0.000 0.827 141 A HN 0.548 nan 8.150 nan 0.000 0.457 142 W N -2.389 118.872 121.300 -0.065 0.000 3.029 142 W HA 0.677 5.327 4.660 -0.018 0.000 0.339 142 W C -0.006 176.468 176.519 -0.075 0.000 1.198 142 W CA -1.383 55.928 57.345 -0.057 0.000 1.148 142 W CB 0.944 30.384 29.460 -0.032 0.000 1.451 142 W HN 0.143 nan 8.180 nan 0.000 0.564 143 A N 2.605 125.533 122.820 0.181 0.000 2.386 143 A HA 0.559 4.869 4.320 -0.017 0.000 0.248 143 A C -2.218 175.390 177.584 0.039 0.000 1.082 143 A CA -0.897 51.178 52.037 0.064 0.000 0.789 143 A CB -0.670 18.362 19.000 0.053 0.000 1.025 143 A HN 0.149 nan 8.150 nan 0.000 0.490 144 P HA 0.305 nan 4.420 nan 0.000 0.268 144 P C 0.766 177.947 177.300 -0.198 0.000 1.205 144 P CA 1.593 64.540 63.100 -0.256 0.000 0.771 144 P CB 0.636 32.080 31.700 -0.427 0.000 0.858 145 G N 1.724 110.378 108.800 -0.244 0.000 2.160 145 G HA2 -0.239 3.710 3.960 -0.017 0.000 0.244 145 G HA3 -0.239 3.710 3.960 -0.017 0.000 0.244 145 G C 0.566 175.468 174.900 0.004 0.000 1.022 145 G CA 0.603 45.729 45.100 0.044 0.000 0.741 145 G HN 0.716 nan 8.290 nan 0.000 0.508 146 T N -4.675 109.816 114.554 -0.104 0.000 2.966 146 T HA 0.523 4.863 4.350 -0.017 0.000 0.254 146 T C 0.471 175.035 174.700 -0.226 0.000 0.961 146 T CA 1.058 63.105 62.100 -0.088 0.000 0.915 146 T CB 0.773 69.622 68.868 -0.032 0.000 1.186 146 T HN 0.560 nan 8.240 nan 0.000 0.505 147 Q N 1.047 120.676 119.800 -0.286 0.000 2.289 147 Q HA 0.482 4.811 4.340 -0.017 0.000 0.270 147 Q C -1.197 174.625 176.000 -0.296 0.000 1.038 147 Q CA -0.661 54.885 55.803 -0.429 0.000 0.812 147 Q CB 2.237 30.390 28.738 -0.975 0.000 1.300 147 Q HN 0.340 nan 8.270 nan 0.000 0.427 148 R N 3.584 123.928 120.500 -0.260 0.000 2.234 148 R HA 0.449 4.779 4.340 -0.017 0.000 0.324 148 R C -1.432 174.862 176.300 -0.010 0.000 1.054 148 R CA -0.316 55.715 56.100 -0.114 0.000 0.912 148 R CB 0.369 30.624 30.300 -0.076 0.000 1.030 148 R HN 0.622 nan 8.270 nan 0.000 0.455 149 L N 6.292 127.584 121.223 0.116 0.000 2.442 149 L HA 0.218 4.547 4.340 -0.017 0.000 0.261 149 L C -1.234 175.648 176.870 0.019 0.000 1.000 149 L CA -0.731 54.194 54.840 0.141 0.000 0.882 149 L CB 0.822 43.060 42.059 0.298 0.000 1.207 149 L HN 0.607 nan 8.230 nan 0.000 0.443 150 Y N 4.577 124.701 120.300 -0.294 0.000 2.847 150 Y HA 0.246 4.786 4.550 -0.018 0.000 0.370 150 Y C 0.111 175.780 175.900 -0.385 0.000 1.335 150 Y CA 0.874 58.554 58.100 -0.700 0.000 1.693 150 Y CB 0.052 38.237 38.460 -0.458 0.000 1.209 150 Y HN 0.686 nan 8.280 nan 0.000 0.517 151 A N 5.756 128.165 122.820 -0.686 0.000 2.427 151 A HA 0.372 4.681 4.320 -0.017 0.000 0.298 151 A C 0.180 177.692 177.584 -0.121 0.000 1.036 151 A CA -0.915 51.004 52.037 -0.198 0.000 0.701 151 A CB 0.995 20.008 19.000 0.022 0.000 1.250 151 A HN 0.741 nan 8.150 nan 0.000 0.412 152 N N 1.024 119.694 118.700 -0.050 0.000 2.270 152 N HA -0.129 4.600 4.740 -0.017 0.000 0.181 152 N C 1.966 177.538 175.510 0.104 0.000 1.016 152 N CA 1.788 54.865 53.050 0.044 0.000 0.870 152 N CB -0.047 38.518 38.487 0.129 0.000 0.979 152 N HN 0.799 nan 8.380 nan 0.000 0.431 153 S N -0.780 114.995 115.700 0.125 0.000 2.474 153 S HA 0.013 4.473 4.470 -0.017 0.000 0.235 153 S C 2.051 176.813 174.600 0.270 0.000 0.997 153 S CA 0.923 59.259 58.200 0.228 0.000 0.949 153 S CB -0.040 63.304 63.200 0.240 0.000 0.766 153 S HN 0.173 nan 8.310 nan 0.000 0.517 154 S N 1.415 117.225 115.700 0.183 0.000 2.315 154 S HA 0.190 4.650 4.470 -0.017 0.000 0.211 154 S C 1.687 176.370 174.600 0.138 0.000 1.029 154 S CA 0.629 58.931 58.200 0.170 0.000 0.956 154 S CB -0.607 62.709 63.200 0.192 0.000 0.918 154 S HN 0.563 nan 8.310 nan 0.000 0.470 155 I N 1.242 121.887 120.570 0.124 0.000 2.361 155 I HA -0.047 4.113 4.170 -0.017 0.000 0.251 155 I C 2.163 178.352 176.117 0.120 0.000 1.133 155 I CA 1.380 62.735 61.300 0.092 0.000 1.413 155 I CB -0.631 37.403 38.000 0.056 0.000 1.073 155 I HN 0.475 nan 8.210 nan 0.000 0.424 156 G N 0.872 109.715 108.800 0.073 0.000 2.421 156 G HA2 -0.308 3.641 3.960 -0.017 0.000 0.216 156 G HA3 -0.308 3.641 3.960 -0.017 0.000 0.216 156 G C 1.569 176.434 174.900 -0.058 0.000 1.171 156 G CA 0.994 46.078 45.100 -0.027 0.000 0.775 156 G HN 0.417 nan 8.290 nan 0.000 0.543 157 L N -0.189 121.042 121.223 0.014 0.000 2.046 157 L HA 0.059 4.389 4.340 -0.017 0.000 0.208 157 L C 2.465 179.292 176.870 -0.071 0.000 1.077 157 L CA 1.849 56.642 54.840 -0.077 0.000 0.747 157 L CB -0.645 41.317 42.059 -0.162 0.000 0.896 157 L HN 0.237 nan 8.230 nan 0.000 0.432 158 F N 0.360 120.246 119.950 -0.107 0.000 2.126 158 F HA -0.053 4.463 4.527 -0.018 0.000 0.299 158 F C 2.073 177.805 175.800 -0.113 0.000 1.096 158 F CA 1.721 59.657 58.000 -0.108 0.000 1.255 158 F CB -0.928 38.022 39.000 -0.085 0.000 0.997 158 F HN 0.099 nan 8.300 nan 0.000 0.479 159 G N -0.584 108.121 108.800 -0.159 0.000 2.448 159 G HA2 -0.044 3.905 3.960 -0.017 0.000 0.218 159 G HA3 -0.044 3.905 3.960 -0.017 0.000 0.218 159 G C 1.745 176.523 174.900 -0.203 0.000 1.135 159 G CA 0.509 45.477 45.100 -0.220 0.000 0.784 159 G HN 0.613 nan 8.290 nan 0.000 0.543 160 A N 0.468 123.129 122.820 -0.265 0.000 1.969 160 A HA 0.204 4.514 4.320 -0.017 0.000 0.218 160 A C 2.303 179.725 177.584 -0.270 0.000 1.169 160 A CA 0.908 52.794 52.037 -0.251 0.000 0.635 160 A CB -0.212 18.606 19.000 -0.303 0.000 0.810 160 A HN 0.355 nan 8.150 nan 0.000 0.445 161 L N -1.364 119.654 121.223 -0.341 0.000 2.249 161 L HA 0.055 4.384 4.340 -0.017 0.000 0.207 161 L C 2.943 179.536 176.870 -0.462 0.000 1.090 161 L CA 0.640 55.264 54.840 -0.360 0.000 0.802 161 L CB -0.509 41.355 42.059 -0.324 0.000 0.947 161 L HN 0.356 nan 8.230 nan 0.000 0.453 162 A N 0.775 123.235 122.820 -0.601 0.000 1.948 162 A HA -0.181 4.128 4.320 -0.017 0.000 0.220 162 A C 2.186 179.558 177.584 -0.353 0.000 1.177 162 A CA 2.167 53.838 52.037 -0.611 0.000 0.636 162 A CB -0.888 17.636 19.000 -0.794 0.000 0.815 162 A HN 0.319 nan 8.150 nan 0.000 0.449 163 V N -2.935 116.826 119.914 -0.254 0.000 3.380 163 V HA -0.061 4.049 4.120 -0.017 0.000 0.268 163 V C 1.831 177.843 176.094 -0.135 0.000 1.168 163 V CA 1.270 63.464 62.300 -0.177 0.000 1.156 163 V CB -0.716 31.027 31.823 -0.133 0.000 0.785 163 V HN 0.350 nan 8.190 nan 0.000 0.487 164 K N 1.337 121.655 120.400 -0.137 0.000 2.001 164 K HA -0.113 4.196 4.320 -0.017 0.000 0.214 164 K C 0.306 176.891 176.600 -0.024 0.000 1.050 164 K CA 2.203 58.447 56.287 -0.072 0.000 0.934 164 K CB -1.868 30.604 32.500 -0.046 0.000 0.718 164 K HN 0.469 nan 8.250 nan 0.000 0.443 165 P HA -0.185 nan 4.420 nan 0.000 0.216 165 P C 1.613 178.903 177.300 -0.016 0.000 1.153 165 P CA 1.862 64.978 63.100 0.027 0.000 0.858 165 P CB -0.250 31.485 31.700 0.059 0.000 0.789 166 S N -1.077 114.595 115.700 -0.046 0.000 2.402 166 S HA -0.084 4.376 4.470 -0.017 0.000 0.233 166 S C 1.923 176.492 174.600 -0.053 0.000 1.030 166 S CA 1.921 60.086 58.200 -0.057 0.000 1.003 166 S CB -1.516 61.633 63.200 -0.086 0.000 0.813 166 S HN 0.377 nan 8.310 nan 0.000 0.477 167 G N 0.245 109.012 108.800 -0.054 0.000 2.213 167 G HA2 -0.200 3.749 3.960 -0.017 0.000 0.236 167 G HA3 -0.200 3.749 3.960 -0.017 0.000 0.236 167 G C -0.022 174.841 174.900 -0.062 0.000 0.991 167 G CA 0.183 45.252 45.100 -0.051 0.000 0.629 167 G HN 0.635 nan 8.290 nan 0.000 0.517 168 L N 1.756 122.932 121.223 -0.079 0.000 2.439 168 L HA 0.694 5.023 4.340 -0.017 0.000 0.259 168 L C 1.308 178.124 176.870 -0.089 0.000 1.129 168 L CA -0.318 54.468 54.840 -0.090 0.000 0.803 168 L CB 1.238 43.229 42.059 -0.114 0.000 1.161 168 L HN 0.355 nan 8.230 nan 0.000 0.462 169 S N -0.344 115.307 115.700 -0.081 0.000 2.617 169 S HA 0.178 4.638 4.470 -0.017 0.000 0.269 169 S C 0.830 175.386 174.600 -0.072 0.000 1.292 169 S CA -0.533 57.635 58.200 -0.055 0.000 1.010 169 S CB 0.578 63.754 63.200 -0.041 0.000 0.944 169 S HN 0.571 nan 8.310 nan 0.000 0.536 170 F N 1.317 121.173 119.950 -0.156 0.000 2.087 170 F HA -0.206 4.311 4.527 -0.017 0.000 0.299 170 F C 2.498 178.183 175.800 -0.192 0.000 1.100 170 F CA 2.482 60.374 58.000 -0.178 0.000 1.226 170 F CB -0.309 38.585 39.000 -0.177 0.000 0.983 170 F HN 0.941 nan 8.300 nan 0.000 0.479 171 E N -0.309 119.854 120.200 -0.062 0.000 2.051 171 E HA -0.290 4.050 4.350 -0.017 0.000 0.192 171 E C 2.141 178.588 176.600 -0.254 0.000 0.991 171 E CA 1.701 58.006 56.400 -0.157 0.000 0.799 171 E CB -0.187 29.500 29.700 -0.023 0.000 0.748 171 E HN 0.659 nan 8.360 nan 0.000 0.449 172 Q N 0.234 119.926 119.800 -0.180 0.000 2.084 172 Q HA -0.136 4.193 4.340 -0.017 0.000 0.202 172 Q C 2.218 178.064 176.000 -0.256 0.000 0.978 172 Q CA 1.504 57.202 55.803 -0.174 0.000 0.844 172 Q CB -0.278 28.389 28.738 -0.117 0.000 0.898 172 Q HN 0.277 nan 8.270 nan 0.000 0.426 173 A N 0.982 123.616 122.820 -0.311 0.000 1.933 173 A HA -0.209 4.101 4.320 -0.017 0.000 0.218 173 A C 2.111 179.414 177.584 -0.469 0.000 1.175 173 A CA 1.680 53.509 52.037 -0.346 0.000 0.628 173 A CB -0.493 18.296 19.000 -0.352 0.000 0.814 173 A HN 0.377 nan 8.150 nan 0.000 0.444 174 M N -0.050 119.131 119.600 -0.698 0.000 2.117 174 M HA -0.170 4.299 4.480 -0.017 0.000 0.262 174 M C 2.128 177.832 176.300 -0.993 0.000 1.065 174 M CA 1.847 56.594 55.300 -0.922 0.000 1.114 174 M CB -0.645 31.256 32.600 -1.165 0.000 1.361 174 M HN 0.515 nan 8.290 nan 0.000 0.408 175 Q N -0.857 118.499 119.800 -0.740 0.000 2.002 175 Q HA -0.187 4.142 4.340 -0.017 0.000 0.204 175 Q C 2.076 177.940 176.000 -0.227 0.000 0.988 175 Q CA 2.536 58.095 55.803 -0.408 0.000 0.843 175 Q CB -0.881 27.753 28.738 -0.175 0.000 0.908 175 Q HN 0.779 nan 8.270 nan 0.000 0.420 176 T N -1.107 113.319 114.554 -0.213 0.000 2.857 176 T HA -0.077 4.263 4.350 -0.017 0.000 0.266 176 T C 1.762 176.388 174.700 -0.123 0.000 1.048 176 T CA 0.894 62.913 62.100 -0.136 0.000 1.139 176 T CB -0.055 68.742 68.868 -0.118 0.000 0.874 176 T HN 0.206 nan 8.240 nan 0.000 0.455 177 R N -0.000 120.394 120.500 -0.176 0.000 2.237 177 R HA 0.368 4.698 4.340 -0.017 0.000 0.195 177 R C 1.821 178.068 176.300 -0.088 0.000 0.956 177 R CA 0.336 56.361 56.100 -0.125 0.000 1.029 177 R CB 0.237 30.456 30.300 -0.134 0.000 0.972 177 R HN 0.319 nan 8.270 nan 0.000 0.493 178 V N -0.662 119.166 119.914 -0.144 0.000 3.134 178 V HA 0.016 4.126 4.120 -0.017 0.000 0.222 178 V C 1.577 177.785 176.094 0.189 0.000 1.247 178 V CA 0.406 62.706 62.300 0.001 0.000 1.281 178 V CB -0.383 31.400 31.823 -0.067 0.000 1.169 178 V HN -0.028 nan 8.190 nan 0.000 0.512 179 F N 1.803 121.682 119.950 -0.117 0.000 2.043 179 F HA -0.247 4.269 4.527 -0.018 0.000 0.297 179 F C 2.661 178.385 175.800 -0.126 0.000 1.121 179 F CA 1.985 59.887 58.000 -0.164 0.000 1.199 179 F CB -1.340 37.493 39.000 -0.279 0.000 0.968 179 F HN 0.255 nan 8.300 nan 0.000 0.478 180 Q N -0.133 119.736 119.800 0.115 0.000 2.020 180 Q HA -0.168 4.161 4.340 -0.017 0.000 0.202 180 Q C -0.359 175.651 176.000 0.016 0.000 0.982 180 Q CA 1.949 57.762 55.803 0.017 0.000 0.838 180 Q CB -1.741 26.988 28.738 -0.016 0.000 0.899 180 Q HN 0.293 nan 8.270 nan 0.000 0.423 181 P HA -0.153 nan 4.420 nan 0.000 0.219 181 P C 0.797 178.126 177.300 0.047 0.000 1.146 181 P CA 1.225 64.342 63.100 0.029 0.000 0.808 181 P CB 0.046 31.765 31.700 0.031 0.000 0.779 182 L N -1.933 119.339 121.223 0.082 0.000 2.529 182 L HA 0.156 4.486 4.340 -0.017 0.000 0.223 182 L C 0.485 177.389 176.870 0.057 0.000 1.113 182 L CA 0.298 55.199 54.840 0.102 0.000 0.861 182 L CB -0.421 41.761 42.059 0.206 0.000 1.012 182 L HN -0.064 nan 8.230 nan 0.000 0.461 183 K N 0.368 120.777 120.400 0.015 0.000 3.251 183 K HA -0.140 4.170 4.320 -0.017 0.000 0.282 183 K C -0.357 176.197 176.600 -0.077 0.000 1.201 183 K CA 0.259 56.527 56.287 -0.032 0.000 0.827 183 K CB -1.786 30.704 32.500 -0.016 0.000 1.286 183 K HN 0.211 nan 8.250 nan 0.000 0.503 184 L N 1.172 122.322 121.223 -0.122 0.000 2.358 184 L HA 0.180 4.510 4.340 -0.017 0.000 0.274 184 L C 0.912 177.500 176.870 -0.469 0.000 1.136 184 L CA -0.553 54.125 54.840 -0.270 0.000 0.970 184 L CB 0.213 42.065 42.059 -0.345 0.000 1.314 184 L HN 0.148 nan 8.230 nan 0.000 0.427 185 N N 0.126 118.563 118.700 -0.439 0.000 2.398 185 N HA -0.008 4.721 4.740 -0.017 0.000 0.188 185 N C 0.425 175.346 175.510 -0.982 0.000 1.122 185 N CA 0.526 53.191 53.050 -0.641 0.000 0.866 185 N CB 0.196 38.356 38.487 -0.545 0.000 0.970 185 N HN 0.594 nan 8.380 nan 0.000 0.462 186 H N -1.490 117.247 119.070 -0.556 0.000 2.549 186 H HA 0.295 4.841 4.556 -0.018 0.000 0.253 186 H C -0.578 174.312 175.328 -0.731 0.000 1.170 186 H CA -0.159 55.598 56.048 -0.485 0.000 0.943 186 H CB 0.509 30.195 29.762 -0.127 0.000 1.849 186 H HN -0.169 nan 8.280 nan 0.000 0.603 187 T N 0.715 114.559 114.554 -1.183 0.000 2.786 187 T HA 0.322 4.661 4.350 -0.017 0.000 0.283 187 T C -0.940 172.891 174.700 -1.449 0.000 0.992 187 T CA -0.563 60.786 62.100 -1.251 0.000 0.954 187 T CB 0.843 68.892 68.868 -1.364 0.000 0.934 187 T HN 0.271 nan 8.240 nan 0.000 0.440 188 W N 1.800 122.839 121.300 -0.436 0.000 3.033 188 W HA 0.586 5.237 4.660 -0.016 0.000 0.336 188 W C 0.560 176.975 176.519 -0.174 0.000 1.173 188 W CA -0.886 56.325 57.345 -0.222 0.000 1.185 188 W CB 1.135 30.453 29.460 -0.237 0.000 1.425 188 W HN 0.447 nan 8.180 nan 0.000 0.536 189 I N 1.052 121.736 120.570 0.190 0.000 2.556 189 I HA 0.031 4.191 4.170 -0.017 0.000 0.251 189 I C -0.001 176.128 176.117 0.020 0.000 1.105 189 I CA 0.548 61.891 61.300 0.071 0.000 1.436 189 I CB 0.019 38.071 38.000 0.087 0.000 1.139 189 I HN 0.363 nan 8.210 nan 0.000 0.438 190 N N 0.725 119.453 118.700 0.047 0.000 2.476 190 N HA 0.246 4.975 4.740 -0.017 0.000 0.257 190 N C -0.695 174.721 175.510 -0.156 0.000 0.970 190 N CA -0.223 52.797 53.050 -0.052 0.000 0.938 190 N CB 2.484 40.948 38.487 -0.038 0.000 1.144 190 N HN -0.063 nan 8.380 nan 0.000 0.500 191 V N 3.132 122.859 119.914 -0.313 0.000 2.427 191 V HA 0.474 4.583 4.120 -0.017 0.000 0.268 191 V C -2.072 173.686 176.094 -0.559 0.000 1.046 191 V CA -1.586 60.340 62.300 -0.624 0.000 0.970 191 V CB 0.229 31.622 31.823 -0.717 0.000 1.001 191 V HN 0.525 nan 8.190 nan 0.000 0.476 192 P HA 0.283 nan 4.420 nan 0.000 0.270 192 P C -2.335 174.737 177.300 -0.381 0.000 1.223 192 P CA -1.534 61.253 63.100 -0.521 0.000 0.785 192 P CB 0.189 31.495 31.700 -0.656 0.000 0.923 193 P HA -0.221 nan 4.420 nan 0.000 0.216 193 P C 1.433 178.647 177.300 -0.144 0.000 1.157 193 P CA 2.336 65.345 63.100 -0.152 0.000 0.880 193 P CB -0.591 31.047 31.700 -0.105 0.000 0.791 194 A N -0.292 122.434 122.820 -0.157 0.000 2.131 194 A HA -0.194 4.115 4.320 -0.017 0.000 0.220 194 A C 1.935 179.445 177.584 -0.123 0.000 1.158 194 A CA 1.500 53.468 52.037 -0.116 0.000 0.665 194 A CB -0.795 18.149 19.000 -0.094 0.000 0.795 194 A HN 0.186 nan 8.150 nan 0.000 0.460 195 E N -0.751 119.318 120.200 -0.218 0.000 2.498 195 E HA 0.001 4.341 4.350 -0.017 0.000 0.203 195 E C 1.173 177.687 176.600 -0.144 0.000 1.013 195 E CA 0.020 56.312 56.400 -0.182 0.000 0.927 195 E CB 0.018 29.535 29.700 -0.305 0.000 1.012 195 E HN 0.742 nan 8.360 nan 0.000 0.482 196 E N 1.832 121.952 120.200 -0.134 0.000 2.171 196 E HA -0.222 4.117 4.350 -0.017 0.000 0.197 196 E C 2.030 178.624 176.600 -0.010 0.000 0.997 196 E CA 1.091 57.457 56.400 -0.056 0.000 0.810 196 E CB -0.091 29.585 29.700 -0.040 0.000 0.738 196 E HN 0.111 nan 8.360 nan 0.000 0.467 197 K N 1.330 121.720 120.400 -0.017 0.000 2.280 197 K HA -0.157 4.152 4.320 -0.017 0.000 0.202 197 K C 0.625 177.228 176.600 0.006 0.000 1.047 197 K CA 1.516 57.805 56.287 0.003 0.000 0.942 197 K CB -0.219 32.285 32.500 0.006 0.000 0.739 197 K HN 0.097 nan 8.250 nan 0.000 0.457 198 N N -0.186 118.513 118.700 -0.002 0.000 2.280 198 N HA -0.035 4.695 4.740 -0.017 0.000 0.192 198 N C -0.729 174.792 175.510 0.018 0.000 1.109 198 N CA -0.253 52.794 53.050 -0.005 0.000 0.855 198 N CB 0.063 38.535 38.487 -0.025 0.000 0.974 198 N HN 0.104 nan 8.380 nan 0.000 0.482 199 Y N 2.515 122.715 120.300 -0.166 0.000 2.425 199 Y HA 0.535 5.077 4.550 -0.013 0.000 0.347 199 Y C 0.119 175.878 175.900 -0.235 0.000 0.976 199 Y CA -2.190 55.778 58.100 -0.220 0.000 1.190 199 Y CB -0.542 37.744 38.460 -0.290 0.000 1.136 199 Y HN -0.007 nan 8.280 nan 0.000 0.517 200 A N 5.865 128.689 122.820 0.007 0.000 2.425 200 A HA 0.159 4.468 4.320 -0.017 0.000 0.242 200 A C -0.735 176.768 177.584 -0.135 0.000 1.077 200 A CA -0.339 51.664 52.037 -0.057 0.000 0.781 200 A CB 0.170 19.152 19.000 -0.029 0.000 1.020 200 A HN 0.904 nan 8.150 nan 0.000 0.494 201 W N 0.526 121.797 121.300 -0.048 0.000 2.351 201 W HA 0.486 5.144 4.660 -0.003 0.000 0.311 201 W C 0.903 177.058 176.519 -0.606 0.000 1.168 201 W CA 0.036 57.131 57.345 -0.416 0.000 1.200 201 W CB 1.344 30.397 29.460 -0.678 0.000 1.221 201 W HN 0.958 nan 8.180 nan 0.000 0.519 202 G N 1.899 110.529 108.800 -0.284 0.000 2.539 202 G HA2 0.392 4.342 3.960 -0.017 0.000 0.258 202 G HA3 0.392 4.342 3.960 -0.017 0.000 0.258 202 G C -2.013 172.546 174.900 -0.567 0.000 1.202 202 G CA -0.276 44.396 45.100 -0.714 0.000 0.851 202 G HN 0.466 nan 8.290 nan 0.000 0.556 203 Y N 0.142 120.350 120.300 -0.153 0.000 2.315 203 Y HA 0.423 4.960 4.550 -0.021 0.000 0.324 203 Y C 0.261 176.146 175.900 -0.025 0.000 1.062 203 Y CA -0.912 57.153 58.100 -0.058 0.000 1.159 203 Y CB 1.907 40.338 38.460 -0.047 0.000 1.145 203 Y HN 0.542 nan 8.280 nan 0.000 0.442 204 R N 3.925 124.494 120.500 0.116 0.000 2.422 204 R HA 0.365 4.695 4.340 -0.017 0.000 0.307 204 R C -0.717 175.625 176.300 0.071 0.000 1.004 204 R CA -0.234 55.920 56.100 0.090 0.000 0.882 204 R CB 0.723 31.068 30.300 0.075 0.000 1.164 204 R HN 0.949 nan 8.270 nan 0.000 0.489 205 E N 2.862 123.101 120.200 0.065 0.000 2.759 205 E HA -0.219 4.121 4.350 -0.017 0.000 0.280 205 E C 0.541 177.162 176.600 0.034 0.000 1.009 205 E CA 0.824 57.248 56.400 0.040 0.000 0.849 205 E CB -1.383 28.333 29.700 0.027 0.000 1.415 205 E HN 1.192 nan 8.360 nan 0.000 0.412 206 G N -0.136 108.697 108.800 0.055 0.000 2.234 206 G HA2 -0.373 3.577 3.960 -0.017 0.000 0.260 206 G HA3 -0.373 3.577 3.960 -0.017 0.000 0.260 206 G C 0.309 175.265 174.900 0.093 0.000 0.987 206 G CA 0.962 46.087 45.100 0.041 0.000 0.625 206 G HN 0.241 nan 8.290 nan 0.000 0.532 207 K N 0.990 121.436 120.400 0.076 0.000 2.174 207 K HA 0.704 5.014 4.320 -0.017 0.000 0.275 207 K C 0.496 177.090 176.600 -0.010 0.000 1.015 207 K CA 0.288 56.583 56.287 0.013 0.000 0.933 207 K CB 1.556 34.036 32.500 -0.032 0.000 1.025 207 K HN 0.554 nan 8.250 nan 0.000 0.463 208 A N 2.263 124.950 122.820 -0.222 0.000 2.362 208 A HA 0.478 4.788 4.320 -0.017 0.000 0.276 208 A C -0.340 176.994 177.584 -0.416 0.000 1.153 208 A CA -0.494 51.177 52.037 -0.610 0.000 0.813 208 A CB -0.076 18.281 19.000 -1.071 0.000 1.081 208 A HN 0.549 nan 8.150 nan 0.000 0.507 209 V N 0.913 120.717 119.914 -0.184 0.000 3.007 209 V HA 0.734 4.844 4.120 -0.017 0.000 0.311 209 V C -0.738 175.462 176.094 0.177 0.000 1.120 209 V CA -0.787 61.533 62.300 0.033 0.000 0.980 209 V CB 1.387 33.240 31.823 0.051 0.000 1.033 209 V HN 0.961 nan 8.190 nan 0.000 0.429 210 H N 0.395 119.626 119.070 0.268 0.000 2.747 210 H HA 0.660 5.208 4.556 -0.014 0.000 0.371 210 H C -0.673 174.767 175.328 0.186 0.000 1.161 210 H CA -0.996 55.159 56.048 0.178 0.000 1.167 210 H CB 2.302 32.075 29.762 0.018 0.000 1.732 210 H HN 0.782 nan 8.280 nan 0.000 0.544 211 V N 2.679 122.800 119.914 0.347 0.000 2.599 211 V HA -0.028 4.082 4.120 -0.017 0.000 0.300 211 V C -0.270 175.956 176.094 0.221 0.000 1.034 211 V CA 0.462 62.916 62.300 0.258 0.000 1.115 211 V CB 0.531 32.501 31.823 0.245 0.000 0.934 211 V HN 0.735 nan 8.190 nan 0.000 0.485 212 S N 8.502 124.318 115.700 0.193 0.000 2.562 212 S HA 0.505 4.965 4.470 -0.017 0.000 0.275 212 S C -2.232 172.469 174.600 0.168 0.000 1.281 212 S CA -0.775 57.518 58.200 0.155 0.000 1.045 212 S CB 1.164 64.437 63.200 0.122 0.000 0.962 212 S HN 0.824 nan 8.310 nan 0.000 0.503 213 P HA 0.589 nan 4.420 nan 0.000 0.274 213 P C 0.001 177.360 177.300 0.098 0.000 1.237 213 P CA -0.279 62.875 63.100 0.090 0.000 0.793 213 P CB 0.581 32.307 31.700 0.043 0.000 0.977 214 G N -1.083 107.759 108.800 0.070 0.000 2.495 214 G HA2 0.521 4.470 3.960 -0.017 0.000 0.294 214 G HA3 0.521 4.470 3.960 -0.017 0.000 0.294 214 G C -1.549 173.358 174.900 0.013 0.000 1.397 214 G CA -0.323 44.821 45.100 0.073 0.000 0.790 214 G HN 0.497 nan 8.290 nan 0.000 0.486 215 A N -0.273 122.552 122.820 0.007 0.000 2.520 215 A HA 0.552 4.862 4.320 -0.017 0.000 0.245 215 A C 1.394 178.946 177.584 -0.053 0.000 1.072 215 A CA 0.659 52.680 52.037 -0.027 0.000 0.761 215 A CB -0.507 18.478 19.000 -0.025 0.000 1.004 215 A HN 1.778 nan 8.150 nan 0.000 0.499 216 L N 0.653 121.803 121.223 -0.122 0.000 4.001 216 L HA -0.315 4.015 4.340 -0.017 0.000 0.413 216 L C 1.141 177.797 176.870 -0.358 0.000 1.185 216 L CA 0.643 55.361 54.840 -0.204 0.000 0.963 216 L CB -1.699 40.304 42.059 -0.093 0.000 1.976 216 L HN 1.019 nan 8.230 nan 0.000 0.939 217 D N -0.018 120.097 120.400 -0.476 0.000 2.103 217 D HA -0.108 4.522 4.640 -0.017 0.000 0.199 217 D C 1.975 177.800 176.300 -0.791 0.000 0.978 217 D CA 1.293 54.642 54.000 -1.084 0.000 0.829 217 D CB -0.158 40.172 40.800 -0.783 0.000 0.981 217 D HN 0.386 nan 8.370 nan 0.000 0.464 218 A N 1.023 123.556 122.820 -0.478 0.000 1.884 218 A HA -0.278 4.031 4.320 -0.017 0.000 0.219 218 A C 2.150 179.449 177.584 -0.475 0.000 1.197 218 A CA 2.304 54.125 52.037 -0.360 0.000 0.637 218 A CB -0.902 17.958 19.000 -0.234 0.000 0.827 218 A HN 0.237 nan 8.150 nan 0.000 0.450 219 E N -0.641 119.097 120.200 -0.770 0.000 2.204 219 E HA 0.084 4.423 4.350 -0.017 0.000 0.194 219 E C 1.843 178.252 176.600 -0.319 0.000 0.989 219 E CA 1.301 57.180 56.400 -0.867 0.000 0.824 219 E CB -0.208 29.022 29.700 -0.784 0.000 0.756 219 E HN 0.631 nan 8.360 nan 0.000 0.477 220 A N -0.753 121.920 122.820 -0.245 0.000 2.138 220 A HA 0.145 4.455 4.320 -0.017 0.000 0.203 220 A C 0.756 178.430 177.584 0.149 0.000 1.286 220 A CA 0.305 52.343 52.037 0.002 0.000 0.929 220 A CB 0.125 19.196 19.000 0.119 0.000 0.975 220 A HN 0.372 nan 8.150 nan 0.000 0.480 221 Y N -4.009 116.296 120.300 0.008 0.000 2.926 221 Y HA 0.477 5.016 4.550 -0.018 0.000 0.258 221 Y C 0.924 176.838 175.900 0.023 0.000 1.110 221 Y CA -0.377 57.748 58.100 0.043 0.000 1.224 221 Y CB -0.378 38.116 38.460 0.057 0.000 1.276 221 Y HN -0.005 nan 8.280 nan 0.000 0.595 222 G N 0.988 109.711 108.800 -0.129 0.000 3.233 222 G HA2 0.348 4.298 3.960 -0.017 0.000 0.227 222 G HA3 0.348 4.298 3.960 -0.017 0.000 0.227 222 G C -0.159 174.713 174.900 -0.046 0.000 1.175 222 G CA 0.104 45.140 45.100 -0.107 0.000 0.781 222 G HN 0.135 nan 8.290 nan 0.000 0.542 223 V N 0.169 120.062 119.914 -0.035 0.000 2.567 223 V HA 0.460 4.570 4.120 -0.017 0.000 0.289 223 V C -0.333 175.689 176.094 -0.121 0.000 1.049 223 V CA -0.626 61.602 62.300 -0.120 0.000 0.969 223 V CB 1.645 33.305 31.823 -0.272 0.000 0.995 223 V HN 0.118 nan 8.190 nan 0.000 0.471 224 K N 2.226 122.524 120.400 -0.170 0.000 2.345 224 K HA 0.776 5.086 4.320 -0.017 0.000 0.255 224 K C -0.505 175.995 176.600 -0.167 0.000 0.934 224 K CA -0.107 56.074 56.287 -0.176 0.000 0.801 224 K CB 1.967 34.284 32.500 -0.306 0.000 1.137 224 K HN 0.742 nan 8.250 nan 0.000 0.424 225 S N 0.482 116.135 115.700 -0.077 0.000 2.688 225 S HA 0.683 5.142 4.470 -0.017 0.000 0.275 225 S C -1.208 173.455 174.600 0.105 0.000 1.175 225 S CA -0.629 57.531 58.200 -0.068 0.000 0.818 225 S CB 0.952 64.068 63.200 -0.140 0.000 1.157 225 S HN 0.661 nan 8.310 nan 0.000 0.482 226 T N -0.187 114.424 114.554 0.095 0.000 2.949 226 T HA 0.559 4.898 4.350 -0.017 0.000 0.287 226 T C 1.130 175.931 174.700 0.169 0.000 1.034 226 T CA -0.577 61.621 62.100 0.162 0.000 1.018 226 T CB 0.921 69.813 68.868 0.040 0.000 1.135 226 T HN 0.413 nan 8.240 nan 0.000 0.532 227 I N 0.944 121.625 120.570 0.185 0.000 2.361 227 I HA -0.080 4.080 4.170 -0.017 0.000 0.251 227 I C 2.282 178.490 176.117 0.152 0.000 1.133 227 I CA 1.506 62.914 61.300 0.181 0.000 1.413 227 I CB -0.590 37.537 38.000 0.211 0.000 1.073 227 I HN 0.797 nan 8.210 nan 0.000 0.424 228 E N -0.208 119.977 120.200 -0.026 0.000 2.046 228 E HA -0.206 4.134 4.350 -0.017 0.000 0.190 228 E C 1.702 178.369 176.600 0.113 0.000 0.982 228 E CA 1.411 57.802 56.400 -0.014 0.000 0.800 228 E CB -0.258 29.342 29.700 -0.166 0.000 0.756 228 E HN 0.466 nan 8.360 nan 0.000 0.449 229 D N 0.477 120.922 120.400 0.075 0.000 2.117 229 D HA -0.122 4.508 4.640 -0.017 0.000 0.197 229 D C 1.966 178.371 176.300 0.176 0.000 0.987 229 D CA 0.926 54.972 54.000 0.076 0.000 0.829 229 D CB -0.058 40.721 40.800 -0.034 0.000 0.961 229 D HN 0.045 nan 8.370 nan 0.000 0.460 230 M N 0.604 120.324 119.600 0.200 0.000 2.073 230 M HA -0.149 4.321 4.480 -0.017 0.000 0.258 230 M C 2.377 178.851 176.300 0.290 0.000 1.070 230 M CA 1.276 56.752 55.300 0.294 0.000 1.103 230 M CB -1.327 31.437 32.600 0.273 0.000 1.321 230 M HN 0.015 nan 8.290 nan 0.000 0.405 231 A N -0.142 122.825 122.820 0.246 0.000 1.917 231 A HA -0.226 4.084 4.320 -0.017 0.000 0.219 231 A C 2.390 180.040 177.584 0.110 0.000 1.182 231 A CA 2.154 54.296 52.037 0.175 0.000 0.633 231 A CB -0.841 18.311 19.000 0.253 0.000 0.819 231 A HN 0.510 nan 8.150 nan 0.000 0.448 232 R N -1.433 119.159 120.500 0.153 0.000 2.120 232 R HA -0.162 4.167 4.340 -0.017 0.000 0.234 232 R C 2.134 178.529 176.300 0.158 0.000 1.123 232 R CA 1.428 57.598 56.100 0.117 0.000 0.975 232 R CB -0.327 30.042 30.300 0.115 0.000 0.866 232 R HN 0.875 nan 8.270 nan 0.000 0.446 233 W N 0.336 121.641 121.300 0.009 0.000 2.418 233 W HA -0.140 4.510 4.660 -0.017 0.000 0.292 233 W C 1.282 177.734 176.519 -0.111 0.000 1.213 233 W CA 0.819 58.162 57.345 -0.004 0.000 1.283 233 W CB 0.025 29.526 29.460 0.069 0.000 1.119 233 W HN -0.082 nan 8.180 nan 0.000 0.542 234 V N 1.566 121.356 119.914 -0.207 0.000 2.358 234 V HA -0.333 3.777 4.120 -0.017 0.000 0.246 234 V C 2.386 178.133 176.094 -0.578 0.000 1.047 234 V CA 2.250 64.229 62.300 -0.536 0.000 1.035 234 V CB -1.010 30.643 31.823 -0.283 0.000 0.658 234 V HN 0.217 nan 8.190 nan 0.000 0.452 235 Q N -0.235 119.384 119.800 -0.301 0.000 2.124 235 Q HA -0.175 4.155 4.340 -0.017 0.000 0.202 235 Q C 2.458 178.278 176.000 -0.300 0.000 0.977 235 Q CA 1.927 57.570 55.803 -0.267 0.000 0.850 235 Q CB -0.232 28.420 28.738 -0.144 0.000 0.901 235 Q HN 0.606 nan 8.270 nan 0.000 0.429 236 S N 0.733 116.269 115.700 -0.274 0.000 2.402 236 S HA -0.073 4.387 4.470 -0.017 0.000 0.229 236 S C 1.463 175.833 174.600 -0.383 0.000 1.021 236 S CA 0.799 58.852 58.200 -0.245 0.000 0.974 236 S CB -0.119 63.003 63.200 -0.130 0.000 0.800 236 S HN 0.375 nan 8.310 nan 0.000 0.484 237 N N 0.889 119.193 118.700 -0.660 0.000 2.446 237 N HA 0.166 4.895 4.740 -0.017 0.000 0.179 237 N C 1.431 176.573 175.510 -0.613 0.000 1.054 237 N CA 0.375 53.003 53.050 -0.703 0.000 0.905 237 N CB -0.016 37.808 38.487 -1.105 0.000 0.973 237 N HN 0.335 nan 8.380 nan 0.000 0.448 238 L N 0.406 121.229 121.223 -0.668 0.000 2.179 238 L HA 0.025 4.355 4.340 -0.017 0.000 0.208 238 L C 0.583 177.315 176.870 -0.231 0.000 1.096 238 L CA 1.000 55.590 54.840 -0.417 0.000 0.779 238 L CB 0.226 42.052 42.059 -0.390 0.000 0.922 238 L HN -0.111 nan 8.230 nan 0.000 0.443 239 K N -0.707 119.560 120.400 -0.220 0.000 3.146 239 K HA 0.211 4.521 4.320 -0.017 0.000 0.168 239 K C -1.999 174.528 176.600 -0.122 0.000 1.075 239 K CA -1.217 54.983 56.287 -0.146 0.000 0.843 239 K CB 1.188 33.610 32.500 -0.129 0.000 1.002 239 K HN -0.125 nan 8.250 nan 0.000 0.597 240 P HA -0.183 nan 4.420 nan 0.000 0.217 240 P C 1.040 178.307 177.300 -0.055 0.000 1.151 240 P CA 1.158 64.208 63.100 -0.083 0.000 0.849 240 P CB 0.142 31.802 31.700 -0.067 0.000 0.787 241 L N -0.817 120.373 121.223 -0.055 0.000 2.362 241 L HA -0.108 4.222 4.340 -0.017 0.000 0.219 241 L C 1.518 178.365 176.870 -0.038 0.000 1.134 241 L CA 1.424 56.239 54.840 -0.041 0.000 0.807 241 L CB -1.138 40.897 42.059 -0.039 0.000 0.927 241 L HN -0.105 nan 8.230 nan 0.000 0.447 242 D N -0.139 120.233 120.400 -0.047 0.000 2.349 242 D HA 0.119 4.748 4.640 -0.017 0.000 0.215 242 D C 0.620 176.902 176.300 -0.031 0.000 1.016 242 D CA 0.374 54.349 54.000 -0.040 0.000 0.870 242 D CB 0.056 40.826 40.800 -0.049 0.000 0.917 242 D HN 0.224 nan 8.370 nan 0.000 0.524 243 I N 2.020 122.573 120.570 -0.028 0.000 2.517 243 I HA -0.018 4.141 4.170 -0.017 0.000 0.285 243 I C 1.613 177.726 176.117 -0.007 0.000 1.106 243 I CA -0.084 61.209 61.300 -0.013 0.000 1.402 243 I CB 0.584 38.582 38.000 -0.003 0.000 1.399 243 I HN -0.134 nan 8.210 nan 0.000 0.535 244 N N 4.658 123.355 118.700 -0.004 0.000 2.166 244 N HA -0.109 4.620 4.740 -0.017 0.000 0.186 244 N C 0.286 175.796 175.510 -0.001 0.000 1.019 244 N CA 0.861 53.908 53.050 -0.004 0.000 0.856 244 N CB 0.080 38.563 38.487 -0.005 0.000 0.993 244 N HN 0.608 nan 8.380 nan 0.000 0.426 245 E N 2.114 122.317 120.200 0.005 0.000 2.166 245 E HA 0.038 4.378 4.350 -0.017 0.000 0.279 245 E C 0.764 177.369 176.600 0.008 0.000 1.095 245 E CA 0.039 56.443 56.400 0.006 0.000 0.888 245 E CB 0.895 30.602 29.700 0.012 0.000 1.041 245 E HN 0.232 nan 8.360 nan 0.000 0.414 246 K N 1.151 121.554 120.400 0.004 0.000 2.015 246 K HA -0.255 4.055 4.320 -0.017 0.000 0.220 246 K C 2.096 178.703 176.600 0.012 0.000 1.055 246 K CA 2.438 58.728 56.287 0.005 0.000 0.951 246 K CB -0.517 31.984 32.500 0.003 0.000 0.725 246 K HN 0.549 nan 8.250 nan 0.000 0.449 247 T N 0.597 115.158 114.554 0.012 0.000 2.759 247 T HA -0.162 4.178 4.350 -0.017 0.000 0.269 247 T C 1.927 176.645 174.700 0.031 0.000 1.042 247 T CA 1.088 63.199 62.100 0.018 0.000 1.140 247 T CB -0.387 68.487 68.868 0.011 0.000 0.864 247 T HN 0.163 nan 8.240 nan 0.000 0.455 248 L N 0.517 121.760 121.223 0.034 0.000 2.093 248 L HA -0.074 4.256 4.340 -0.017 0.000 0.208 248 L C 3.076 179.978 176.870 0.054 0.000 1.085 248 L CA 1.870 56.744 54.840 0.056 0.000 0.755 248 L CB -0.561 41.532 42.059 0.056 0.000 0.904 248 L HN 0.500 nan 8.230 nan 0.000 0.435 249 Q N -0.450 119.369 119.800 0.032 0.000 2.046 249 Q HA -0.263 4.067 4.340 -0.017 0.000 0.200 249 Q C 2.046 178.059 176.000 0.023 0.000 0.975 249 Q CA 1.747 57.560 55.803 0.017 0.000 0.836 249 Q CB 0.013 28.754 28.738 0.005 0.000 0.896 249 Q HN 0.593 nan 8.270 nan 0.000 0.428 250 Q N -0.573 119.244 119.800 0.028 0.000 2.083 250 Q HA -0.062 4.268 4.340 -0.017 0.000 0.198 250 Q C 2.103 178.136 176.000 0.056 0.000 0.969 250 Q CA 1.060 56.883 55.803 0.033 0.000 0.838 250 Q CB -0.222 28.534 28.738 0.030 0.000 0.900 250 Q HN 0.558 nan 8.270 nan 0.000 0.436 251 G N 1.341 110.181 108.800 0.067 0.000 2.469 251 G HA2 -0.255 3.695 3.960 -0.017 0.000 0.220 251 G HA3 -0.255 3.695 3.960 -0.017 0.000 0.220 251 G C 1.416 176.392 174.900 0.127 0.000 1.136 251 G CA 0.721 45.879 45.100 0.097 0.000 0.759 251 G HN 0.231 nan 8.290 nan 0.000 0.562 252 I N -0.059 120.575 120.570 0.107 0.000 2.226 252 I HA -0.212 3.948 4.170 -0.017 0.000 0.245 252 I C 2.991 179.169 176.117 0.102 0.000 1.100 252 I CA 1.238 62.603 61.300 0.108 0.000 1.374 252 I CB -0.202 37.813 38.000 0.026 0.000 1.057 252 I HN 0.228 nan 8.210 nan 0.000 0.413 253 Q N 0.298 120.137 119.800 0.066 0.000 2.119 253 Q HA -0.115 4.214 4.340 -0.017 0.000 0.201 253 Q C 2.333 178.382 176.000 0.081 0.000 0.972 253 Q CA 1.189 57.020 55.803 0.046 0.000 0.847 253 Q CB 0.032 28.781 28.738 0.019 0.000 0.903 253 Q HN 0.510 nan 8.270 nan 0.000 0.433 254 L N -0.337 120.958 121.223 0.120 0.000 2.141 254 L HA -0.110 4.219 4.340 -0.017 0.000 0.209 254 L C 2.277 179.317 176.870 0.283 0.000 1.094 254 L CA 0.754 55.703 54.840 0.181 0.000 0.763 254 L CB -0.380 41.788 42.059 0.182 0.000 0.908 254 L HN 0.216 nan 8.230 nan 0.000 0.437 255 A N -0.693 122.289 122.820 0.270 0.000 2.014 255 A HA -0.148 4.161 4.320 -0.017 0.000 0.218 255 A C 1.981 179.813 177.584 0.413 0.000 1.163 255 A CA 0.927 53.176 52.037 0.353 0.000 0.652 255 A CB -0.187 19.045 19.000 0.387 0.000 0.808 255 A HN 0.488 nan 8.150 nan 0.000 0.449 256 Q N 0.337 120.300 119.800 0.271 0.000 2.280 256 Q HA 0.182 4.511 4.340 -0.017 0.000 0.201 256 Q C -0.177 175.868 176.000 0.076 0.000 0.890 256 Q CA -0.261 55.633 55.803 0.152 0.000 0.947 256 Q CB 0.347 29.081 28.738 -0.007 0.000 1.081 256 Q HN 0.481 nan 8.270 nan 0.000 0.502 257 S N 1.001 116.749 115.700 0.080 0.000 2.592 257 S HA 0.285 4.745 4.470 -0.017 0.000 0.271 257 S C 0.069 174.489 174.600 -0.300 0.000 1.326 257 S CA -0.385 57.706 58.200 -0.182 0.000 1.024 257 S CB 0.768 63.785 63.200 -0.305 0.000 0.921 257 S HN 0.215 nan 8.310 nan 0.000 0.527 258 R N 1.218 121.475 120.500 -0.405 0.000 2.215 258 R HA 0.276 4.606 4.340 -0.017 0.000 0.337 258 R C -0.448 175.643 176.300 -0.349 0.000 1.010 258 R CA -0.130 55.837 56.100 -0.222 0.000 0.871 258 R CB 0.389 30.534 30.300 -0.258 0.000 1.134 258 R HN 0.686 nan 8.270 nan 0.000 0.477 259 Y N 0.617 120.939 120.300 0.035 0.000 2.479 259 Y HA 0.177 4.716 4.550 -0.017 0.000 0.283 259 Y C 0.056 175.706 175.900 -0.416 0.000 1.109 259 Y CA 0.218 58.184 58.100 -0.224 0.000 1.239 259 Y CB 0.582 38.907 38.460 -0.226 0.000 1.108 259 Y HN 0.447 nan 8.280 nan 0.000 0.548 260 W N -0.451 121.024 121.300 0.292 0.000 3.118 260 W HA 0.527 5.177 4.660 -0.017 0.000 0.328 260 W C -0.966 175.682 176.519 0.215 0.000 1.239 260 W CA -1.021 56.458 57.345 0.223 0.000 1.176 260 W CB 1.113 30.688 29.460 0.192 0.000 1.433 260 W HN -0.446 nan 8.180 nan 0.000 0.562 261 Q N 1.023 121.065 119.800 0.402 0.000 2.375 261 Q HA 0.830 5.159 4.340 -0.017 0.000 0.271 261 Q C -1.218 174.816 176.000 0.057 0.000 1.074 261 Q CA -0.514 55.352 55.803 0.105 0.000 0.808 261 Q CB 2.315 31.076 28.738 0.038 0.000 1.327 261 Q HN 0.452 nan 8.270 nan 0.000 0.441 262 T N 1.935 116.457 114.554 -0.054 0.000 3.109 262 T HA 0.620 4.959 4.350 -0.017 0.000 0.311 262 T C 0.120 174.770 174.700 -0.083 0.000 1.011 262 T CA -0.183 61.893 62.100 -0.041 0.000 1.026 262 T CB 1.203 70.062 68.868 -0.015 0.000 1.047 262 T HN 1.104 nan 8.240 nan 0.000 0.448 263 G N 3.970 112.726 108.800 -0.074 0.000 2.574 263 G HA2 -0.282 3.667 3.960 -0.017 0.000 0.286 263 G HA3 -0.282 3.667 3.960 -0.017 0.000 0.286 263 G C 0.057 174.880 174.900 -0.129 0.000 1.212 263 G CA 0.605 45.656 45.100 -0.081 0.000 0.979 263 G HN 0.956 nan 8.290 nan 0.000 0.557 264 D N 0.044 120.365 120.400 -0.132 0.000 2.463 264 D HA 0.354 4.983 4.640 -0.017 0.000 0.224 264 D C 0.937 177.080 176.300 -0.262 0.000 1.174 264 D CA 0.177 54.071 54.000 -0.176 0.000 0.829 264 D CB 0.073 40.819 40.800 -0.090 0.000 0.993 264 D HN 0.636 nan 8.370 nan 0.000 0.497 265 M N 0.586 120.020 119.600 -0.276 0.000 2.578 265 M HA 0.463 4.933 4.480 -0.017 0.000 0.321 265 M C -1.703 174.343 176.300 -0.423 0.000 1.182 265 M CA -0.670 54.514 55.300 -0.193 0.000 0.965 265 M CB 1.994 34.608 32.600 0.023 0.000 1.694 265 M HN -0.200 nan 8.290 nan 0.000 0.461 266 Y N 1.380 121.794 120.300 0.191 0.000 2.429 266 Y HA 0.439 4.979 4.550 -0.017 0.000 0.342 266 Y C -0.428 175.641 175.900 0.281 0.000 1.004 266 Y CA -0.563 57.666 58.100 0.215 0.000 1.075 266 Y CB 1.636 40.195 38.460 0.164 0.000 1.214 266 Y HN 0.576 nan 8.280 nan 0.000 0.455 267 Q N 1.583 121.688 119.800 0.508 0.000 2.314 267 Q HA 0.591 4.920 4.340 -0.017 0.000 0.259 267 Q C -0.065 176.249 176.000 0.524 0.000 0.951 267 Q CA -0.322 55.772 55.803 0.485 0.000 0.909 267 Q CB 1.283 30.308 28.738 0.477 0.000 1.236 267 Q HN 0.893 nan 8.270 nan 0.000 0.444 268 G N 2.115 111.191 108.800 0.460 0.000 2.574 268 G HA2 0.397 4.347 3.960 -0.017 0.000 0.248 268 G HA3 0.397 4.347 3.960 -0.017 0.000 0.248 268 G C -1.093 173.993 174.900 0.309 0.000 1.422 268 G CA -0.614 44.778 45.100 0.486 0.000 1.051 268 G HN 0.502 nan 8.290 nan 0.000 0.560 269 L N 1.213 122.579 121.223 0.239 0.000 2.315 269 L HA 0.464 4.794 4.340 -0.017 0.000 0.278 269 L C 1.389 178.304 176.870 0.074 0.000 1.088 269 L CA 1.009 55.864 54.840 0.025 0.000 0.899 269 L CB -0.017 42.064 42.059 0.036 0.000 1.277 269 L HN 1.107 nan 8.230 nan 0.000 0.431 270 G N 1.945 110.763 108.800 0.029 0.000 2.990 270 G HA2 -0.332 3.618 3.960 -0.017 0.000 0.225 270 G HA3 -0.332 3.618 3.960 -0.017 0.000 0.225 270 G C 0.378 175.341 174.900 0.105 0.000 1.304 270 G CA 0.147 45.260 45.100 0.021 0.000 0.816 270 G HN 0.449 nan 8.290 nan 0.000 0.528 271 W N 2.041 123.465 121.300 0.206 0.000 2.112 271 W HA 0.556 5.206 4.660 -0.017 0.000 0.349 271 W C 0.762 177.425 176.519 0.241 0.000 1.289 271 W CA -0.192 57.275 57.345 0.204 0.000 1.256 271 W CB 0.379 29.934 29.460 0.159 0.000 1.148 271 W HN 0.273 nan 8.180 nan 0.000 0.590 272 E N 1.667 122.220 120.200 0.590 0.000 2.210 272 E HA 0.507 4.847 4.350 -0.017 0.000 0.266 272 E C -0.850 176.068 176.600 0.530 0.000 0.883 272 E CA -0.967 55.741 56.400 0.514 0.000 0.761 272 E CB 1.691 31.664 29.700 0.454 0.000 1.156 272 E HN 0.177 nan 8.360 nan 0.000 0.412 273 M N 2.153 122.019 119.600 0.442 0.000 2.619 273 M HA 0.511 4.981 4.480 -0.017 0.000 0.297 273 M C -1.385 175.170 176.300 0.426 0.000 1.229 273 M CA -0.487 55.021 55.300 0.346 0.000 0.860 273 M CB 1.595 34.316 32.600 0.203 0.000 1.741 273 M HN 0.309 nan 8.290 nan 0.000 0.462 274 L N -0.323 121.120 121.223 0.367 0.000 2.303 274 L HA 0.586 4.916 4.340 -0.017 0.000 0.256 274 L C -0.742 176.328 176.870 0.333 0.000 1.034 274 L CA -0.690 54.367 54.840 0.362 0.000 0.832 274 L CB 1.559 43.734 42.059 0.194 0.000 1.403 274 L HN 0.548 nan 8.230 nan 0.000 0.419 275 D N 0.447 121.028 120.400 0.301 0.000 2.345 275 D HA 0.042 4.671 4.640 -0.017 0.000 0.247 275 D C -1.052 175.396 176.300 0.247 0.000 1.108 275 D CA 0.090 54.226 54.000 0.227 0.000 0.894 275 D CB 1.263 42.159 40.800 0.159 0.000 1.203 275 D HN 0.341 nan 8.370 nan 0.000 0.430 276 W N 4.243 125.603 121.300 0.100 0.000 2.469 276 W HA 0.293 4.943 4.660 -0.018 0.000 0.320 276 W C -2.386 174.181 176.519 0.081 0.000 1.086 276 W CA -1.785 55.632 57.345 0.120 0.000 1.211 276 W CB 1.201 30.746 29.460 0.143 0.000 1.298 276 W HN 0.231 nan 8.180 nan 0.000 0.525 277 P HA 0.277 nan 4.420 nan 0.000 0.276 277 P C -1.046 175.858 177.300 -0.659 0.000 1.261 277 P CA -0.320 61.886 63.100 -1.492 0.000 0.800 277 P CB 1.925 33.028 31.700 -0.996 0.000 1.066 278 V N 0.437 119.972 119.914 -0.631 0.000 2.960 278 V HA 0.464 4.574 4.120 -0.017 0.000 0.315 278 V C -0.684 175.165 176.094 -0.408 0.000 1.087 278 V CA -1.064 61.022 62.300 -0.357 0.000 0.982 278 V CB 1.971 33.633 31.823 -0.267 0.000 1.039 278 V HN 0.725 nan 8.190 nan 0.000 0.437 279 N N 5.014 123.502 118.700 -0.354 0.000 2.406 279 N HA 0.449 5.179 4.740 -0.017 0.000 0.251 279 N C -1.887 173.306 175.510 -0.528 0.000 1.069 279 N CA -1.453 51.365 53.050 -0.386 0.000 0.947 279 N CB 1.801 40.133 38.487 -0.259 0.000 1.111 279 N HN 0.368 nan 8.380 nan 0.000 0.497 280 P HA -0.165 nan 4.420 nan 0.000 0.217 280 P C 0.401 177.354 177.300 -0.578 0.000 1.148 280 P CA 1.151 63.651 63.100 -1.000 0.000 0.828 280 P CB 0.250 30.969 31.700 -1.635 0.000 0.783 281 D N -1.035 119.115 120.400 -0.417 0.000 2.144 281 D HA -0.106 4.523 4.640 -0.017 0.000 0.199 281 D C 2.095 178.256 176.300 -0.232 0.000 0.984 281 D CA 1.057 54.892 54.000 -0.274 0.000 0.834 281 D CB -0.415 40.262 40.800 -0.205 0.000 0.955 281 D HN 0.098 nan 8.370 nan 0.000 0.465 282 S N 0.571 116.123 115.700 -0.247 0.000 2.351 282 S HA -0.138 4.322 4.470 -0.017 0.000 0.220 282 S C 2.159 176.654 174.600 -0.175 0.000 1.035 282 S CA 1.145 59.230 58.200 -0.192 0.000 1.031 282 S CB -0.184 62.897 63.200 -0.199 0.000 0.928 282 S HN 0.367 nan 8.310 nan 0.000 0.433 283 I N -0.503 119.914 120.570 -0.256 0.000 2.353 283 I HA -0.064 4.096 4.170 -0.017 0.000 0.248 283 I C 1.975 178.030 176.117 -0.103 0.000 1.119 283 I CA 1.342 62.540 61.300 -0.170 0.000 1.417 283 I CB -0.872 36.929 38.000 -0.332 0.000 1.078 283 I HN 0.266 nan 8.210 nan 0.000 0.421 284 I N 2.343 122.805 120.570 -0.181 0.000 2.113 284 I HA -0.276 3.884 4.170 -0.017 0.000 0.238 284 I C 2.330 178.392 176.117 -0.092 0.000 1.070 284 I CA 1.759 62.980 61.300 -0.131 0.000 1.332 284 I CB -0.770 37.128 38.000 -0.170 0.000 1.044 284 I HN 0.323 nan 8.210 nan 0.000 0.402 285 N N 1.193 119.831 118.700 -0.102 0.000 2.270 285 N HA -0.077 4.653 4.740 -0.017 0.000 0.181 285 N C 1.885 177.359 175.510 -0.060 0.000 1.016 285 N CA 1.363 54.366 53.050 -0.078 0.000 0.870 285 N CB -0.689 37.748 38.487 -0.083 0.000 0.979 285 N HN 0.410 nan 8.380 nan 0.000 0.431 286 G N 0.696 109.464 108.800 -0.053 0.000 2.448 286 G HA2 -0.236 3.714 3.960 -0.017 0.000 0.219 286 G HA3 -0.236 3.714 3.960 -0.017 0.000 0.219 286 G C 1.620 176.511 174.900 -0.014 0.000 1.127 286 G CA 1.248 46.332 45.100 -0.026 0.000 0.766 286 G HN 0.500 nan 8.290 nan 0.000 0.552 287 S N 0.040 115.736 115.700 -0.008 0.000 2.474 287 S HA -0.070 4.390 4.470 -0.017 0.000 0.235 287 S C 0.950 175.512 174.600 -0.064 0.000 0.997 287 S CA 0.601 58.788 58.200 -0.020 0.000 0.949 287 S CB -0.233 62.958 63.200 -0.016 0.000 0.766 287 S HN 0.386 nan 8.310 nan 0.000 0.517 288 D N 1.394 121.758 120.400 -0.060 0.000 2.424 288 D HA 0.088 4.718 4.640 -0.017 0.000 0.244 288 D C 0.784 177.041 176.300 -0.072 0.000 1.134 288 D CA 0.112 54.074 54.000 -0.064 0.000 0.881 288 D CB 0.385 41.154 40.800 -0.052 0.000 1.191 288 D HN 0.348 nan 8.370 nan 0.000 0.445 289 N N 2.524 121.179 118.700 -0.075 0.000 2.049 289 N HA -0.230 4.499 4.740 -0.017 0.000 0.198 289 N C 1.535 177.010 175.510 -0.060 0.000 1.030 289 N CA 1.434 54.437 53.050 -0.078 0.000 0.870 289 N CB 0.113 38.562 38.487 -0.063 0.000 1.045 289 N HN 0.479 nan 8.380 nan 0.000 0.434 290 K N 0.314 120.689 120.400 -0.041 0.000 2.113 290 K HA -0.161 4.149 4.320 -0.017 0.000 0.208 290 K C 1.859 178.440 176.600 -0.031 0.000 1.047 290 K CA 1.095 57.365 56.287 -0.028 0.000 0.928 290 K CB -0.185 32.300 32.500 -0.024 0.000 0.716 290 K HN 0.365 nan 8.250 nan 0.000 0.446 291 I N 0.335 120.879 120.570 -0.043 0.000 2.556 291 I HA -0.092 4.067 4.170 -0.017 0.000 0.251 291 I C 2.421 178.507 176.117 -0.053 0.000 1.105 291 I CA 0.469 61.744 61.300 -0.042 0.000 1.436 291 I CB -0.123 37.852 38.000 -0.042 0.000 1.139 291 I HN 0.027 nan 8.210 nan 0.000 0.438 292 A N 0.616 123.388 122.820 -0.080 0.000 1.972 292 A HA -0.086 4.223 4.320 -0.017 0.000 0.219 292 A C 2.089 179.577 177.584 -0.160 0.000 1.169 292 A CA 1.351 53.312 52.037 -0.127 0.000 0.635 292 A CB -0.652 18.241 19.000 -0.179 0.000 0.810 292 A HN 0.417 nan 8.150 nan 0.000 0.446 293 L N -0.888 120.262 121.223 -0.120 0.000 2.592 293 L HA 0.252 4.581 4.340 -0.017 0.000 0.227 293 L C 1.307 178.180 176.870 0.006 0.000 1.127 293 L CA -0.075 54.727 54.840 -0.064 0.000 0.884 293 L CB -0.312 41.720 42.059 -0.045 0.000 1.065 293 L HN 0.372 nan 8.230 nan 0.000 0.457 294 A N 0.568 123.385 122.820 -0.006 0.000 2.272 294 A HA 0.678 4.988 4.320 -0.017 0.000 0.275 294 A C 0.346 177.939 177.584 0.015 0.000 1.096 294 A CA -0.105 51.942 52.037 0.017 0.000 0.822 294 A CB 0.373 19.373 19.000 -0.000 0.000 1.088 294 A HN 0.173 nan 8.150 nan 0.000 0.495 295 A N 0.807 123.640 122.820 0.022 0.000 2.366 295 A HA 0.647 4.956 4.320 -0.017 0.000 0.272 295 A C 0.049 177.544 177.584 -0.148 0.000 1.135 295 A CA -0.315 51.685 52.037 -0.060 0.000 0.804 295 A CB 0.100 19.064 19.000 -0.060 0.000 1.064 295 A HN 0.661 nan 8.150 nan 0.000 0.499 296 R N 1.608 121.987 120.500 -0.201 0.000 2.651 296 R HA 0.561 4.890 4.340 -0.017 0.000 0.278 296 R C -3.269 172.890 176.300 -0.235 0.000 1.010 296 R CA -2.659 53.332 56.100 -0.181 0.000 0.896 296 R CB 1.293 31.534 30.300 -0.098 0.000 1.211 296 R HN 0.398 nan 8.270 nan 0.000 0.456 297 P HA 0.157 nan 4.420 nan 0.000 0.276 297 P C -0.397 176.838 177.300 -0.108 0.000 1.230 297 P CA -0.451 62.534 63.100 -0.191 0.000 0.776 297 P CB 0.731 32.344 31.700 -0.144 0.000 0.888 298 V N 0.180 120.041 119.914 -0.089 0.000 2.715 298 V HA 0.645 4.755 4.120 -0.017 0.000 0.310 298 V C -0.330 175.874 176.094 0.185 0.000 1.054 298 V CA -1.060 61.255 62.300 0.025 0.000 0.928 298 V CB 2.048 33.800 31.823 -0.118 0.000 1.007 298 V HN 0.469 nan 8.190 nan 0.000 0.437 299 K N 3.209 123.773 120.400 0.273 0.000 2.221 299 K HA 0.811 5.120 4.320 -0.017 0.000 0.258 299 K C -0.068 176.781 176.600 0.414 0.000 0.944 299 K CA -0.315 56.142 56.287 0.284 0.000 0.823 299 K CB 1.881 34.476 32.500 0.159 0.000 1.113 299 K HN 1.217 nan 8.250 nan 0.000 0.431 300 A N 4.779 127.789 122.820 0.317 0.000 2.462 300 A HA 0.295 4.605 4.320 -0.017 0.000 0.243 300 A C -0.084 177.458 177.584 -0.069 0.000 1.076 300 A CA -0.341 51.674 52.037 -0.037 0.000 0.773 300 A CB -0.083 18.857 19.000 -0.101 0.000 1.010 300 A HN 0.790 nan 8.150 nan 0.000 0.493 301 I N 2.509 122.968 120.570 -0.184 0.000 2.337 301 I HA 0.225 4.385 4.170 -0.017 0.000 0.285 301 I C 0.506 176.538 176.117 -0.142 0.000 1.041 301 I CA -0.014 61.227 61.300 -0.099 0.000 1.199 301 I CB 1.336 39.295 38.000 -0.069 0.000 1.370 301 I HN 0.684 nan 8.210 nan 0.000 0.470 302 T N 5.581 120.082 114.554 -0.089 0.000 2.821 302 T HA 0.589 4.929 4.350 -0.017 0.000 0.307 302 T C -1.743 172.924 174.700 -0.055 0.000 1.034 302 T CA -1.289 60.764 62.100 -0.079 0.000 0.953 302 T CB 0.914 69.748 68.868 -0.057 0.000 0.968 302 T HN 0.322 nan 8.240 nan 0.000 0.462 303 P HA 0.527 nan 4.420 nan 0.000 0.278 303 P C -2.894 174.331 177.300 -0.125 0.000 1.266 303 P CA -1.931 61.119 63.100 -0.083 0.000 0.807 303 P CB -0.295 31.366 31.700 -0.064 0.000 1.094 304 P HA 0.083 nan 4.420 nan 0.000 0.269 304 P C -0.397 176.752 177.300 -0.252 0.000 1.215 304 P CA 0.190 63.115 63.100 -0.291 0.000 0.780 304 P CB -0.022 31.353 31.700 -0.543 0.000 0.898 305 T N 4.139 118.534 114.554 -0.264 0.000 2.780 305 T HA 0.305 4.645 4.350 -0.017 0.000 0.294 305 T C -2.154 172.404 174.700 -0.236 0.000 0.949 305 T CA -1.228 60.741 62.100 -0.218 0.000 1.074 305 T CB -0.107 68.632 68.868 -0.215 0.000 0.910 305 T HN 0.292 nan 8.240 nan 0.000 0.501 306 P HA 0.185 nan 4.420 nan 0.000 0.269 306 P C -0.422 176.803 177.300 -0.125 0.000 1.217 306 P CA -0.537 62.484 63.100 -0.132 0.000 0.783 306 P CB 0.270 31.917 31.700 -0.088 0.000 0.898 307 A N 2.177 124.942 122.820 -0.093 0.000 2.563 307 A HA 0.067 4.377 4.320 -0.017 0.000 0.256 307 A C 0.203 177.734 177.584 -0.089 0.000 1.056 307 A CA 0.237 52.223 52.037 -0.085 0.000 0.775 307 A CB -0.843 18.123 19.000 -0.057 0.000 0.973 307 A HN 0.371 nan 8.150 nan 0.000 0.516 308 V N 6.044 125.895 119.914 -0.104 0.000 2.385 308 V HA 0.120 4.230 4.120 -0.017 0.000 0.269 308 V C 1.620 177.672 176.094 -0.070 0.000 1.043 308 V CA -0.212 62.034 62.300 -0.090 0.000 0.906 308 V CB 0.807 32.561 31.823 -0.115 0.000 0.995 308 V HN 1.079 nan 8.190 nan 0.000 0.467 309 R N 3.630 124.098 120.500 -0.053 0.000 2.127 309 R HA -0.086 4.243 4.340 -0.017 0.000 0.238 309 R C 1.290 177.569 176.300 -0.035 0.000 1.134 309 R CA 1.380 57.449 56.100 -0.051 0.000 0.975 309 R CB -0.013 30.260 30.300 -0.045 0.000 0.865 309 R HN 0.759 nan 8.270 nan 0.000 0.447 310 A N 1.210 124.037 122.820 0.013 0.000 3.037 310 A HA 0.266 4.576 4.320 -0.017 0.000 0.272 310 A C -0.597 177.082 177.584 0.158 0.000 1.723 310 A CA 0.113 52.212 52.037 0.103 0.000 1.413 310 A CB 0.137 19.235 19.000 0.163 0.000 1.112 310 A HN 0.062 nan 8.150 nan 0.000 0.606 311 S N 0.271 116.015 115.700 0.073 0.000 2.627 311 S HA 0.552 5.012 4.470 -0.017 0.000 0.283 311 S C -1.106 173.552 174.600 0.097 0.000 1.127 311 S CA -0.585 57.694 58.200 0.130 0.000 0.863 311 S CB 1.167 64.355 63.200 -0.019 0.000 1.121 311 S HN 0.694 nan 8.310 nan 0.000 0.479 312 W N 3.578 124.897 121.300 0.032 0.000 2.295 312 W HA 0.545 5.194 4.660 -0.018 0.000 0.333 312 W C -1.759 174.616 176.519 -0.240 0.000 0.990 312 W CA -0.545 56.768 57.345 -0.054 0.000 1.453 312 W CB 0.242 29.820 29.460 0.198 0.000 1.263 312 W HN 0.326 nan 8.180 nan 0.000 0.380 313 V N 7.533 126.966 119.914 -0.803 0.000 2.439 313 V HA 0.415 4.524 4.120 -0.017 0.000 0.282 313 V C 0.092 175.719 176.094 -0.778 0.000 1.039 313 V CA -0.089 61.669 62.300 -0.904 0.000 0.913 313 V CB 1.009 31.834 31.823 -1.664 0.000 0.983 313 V HN 0.653 nan 8.190 nan 0.000 0.460 314 H N 2.376 121.305 119.070 -0.234 0.000 2.932 314 H HA 0.851 5.397 4.556 -0.017 0.000 0.307 314 H C -1.308 174.302 175.328 0.470 0.000 1.391 314 H CA -1.295 54.792 56.048 0.064 0.000 1.130 314 H CB 1.973 31.815 29.762 0.133 0.000 1.836 314 H HN 0.454 nan 8.280 nan 0.000 0.522 315 K N 1.268 121.832 120.400 0.274 0.000 2.570 315 K HA 0.278 4.587 4.320 -0.017 0.000 0.256 315 K C -1.238 175.486 176.600 0.205 0.000 0.939 315 K CA 0.013 56.392 56.287 0.152 0.000 0.833 315 K CB 2.097 34.719 32.500 0.204 0.000 1.318 315 K HN 0.916 nan 8.250 nan 0.000 0.433 316 T N -0.163 114.519 114.554 0.213 0.000 2.881 316 T HA 0.879 5.219 4.350 -0.017 0.000 0.278 316 T C 0.319 175.131 174.700 0.187 0.000 0.982 316 T CA -0.424 61.854 62.100 0.298 0.000 0.989 316 T CB 1.569 70.517 68.868 0.134 0.000 1.058 316 T HN 0.686 nan 8.240 nan 0.000 0.529 317 G N -1.008 107.899 108.800 0.178 0.000 2.732 317 G HA2 0.716 4.666 3.960 -0.017 0.000 0.296 317 G HA3 0.716 4.666 3.960 -0.017 0.000 0.296 317 G C -1.601 173.390 174.900 0.151 0.000 1.448 317 G CA -0.489 44.711 45.100 0.167 0.000 0.911 317 G HN 1.154 nan 8.290 nan 0.000 0.528 318 A N 0.459 123.364 122.820 0.141 0.000 2.589 318 A HA 0.966 5.276 4.320 -0.017 0.000 0.296 318 A C -0.025 177.644 177.584 0.141 0.000 1.062 318 A CA 0.147 52.275 52.037 0.150 0.000 0.686 318 A CB 1.537 20.592 19.000 0.091 0.000 1.282 318 A HN 1.941 nan 8.150 nan 0.000 0.404 319 T N -1.700 112.979 114.554 0.209 0.000 2.841 319 T HA 0.646 4.986 4.350 -0.017 0.000 0.276 319 T C 1.235 176.059 174.700 0.206 0.000 1.003 319 T CA 0.140 62.354 62.100 0.189 0.000 0.995 319 T CB 1.170 70.194 68.868 0.260 0.000 1.260 319 T HN 1.486 nan 8.240 nan 0.000 0.581 320 G N -0.897 108.013 108.800 0.184 0.000 2.484 320 G HA2 0.259 4.208 3.960 -0.017 0.000 0.218 320 G HA3 0.259 4.208 3.960 -0.017 0.000 0.218 320 G C 1.118 176.126 174.900 0.180 0.000 1.130 320 G CA 0.371 45.561 45.100 0.149 0.000 0.784 320 G HN 1.070 nan 8.290 nan 0.000 0.543 321 G N -1.145 107.831 108.800 0.292 0.000 3.192 321 G HA2 0.469 4.419 3.960 -0.017 0.000 0.239 321 G HA3 0.469 4.419 3.960 -0.017 0.000 0.239 321 G C -0.304 174.564 174.900 -0.052 0.000 1.084 321 G CA -0.347 44.827 45.100 0.124 0.000 0.784 321 G HN 0.181 nan 8.290 nan 0.000 0.540 322 F N -0.857 119.229 119.950 0.226 0.000 2.643 322 F HA 0.731 5.247 4.527 -0.018 0.000 0.314 322 F C 0.217 176.147 175.800 0.217 0.000 1.096 322 F CA -1.209 56.956 58.000 0.275 0.000 0.953 322 F CB 2.211 41.399 39.000 0.312 0.000 1.345 322 F HN 0.030 nan 8.300 nan 0.000 0.468 323 G N 0.626 109.710 108.800 0.474 0.000 2.684 323 G HA2 0.550 4.499 3.960 -0.017 0.000 0.289 323 G HA3 0.550 4.499 3.960 -0.017 0.000 0.289 323 G C -1.647 173.413 174.900 0.266 0.000 1.416 323 G CA -0.736 44.519 45.100 0.259 0.000 1.235 323 G HN 0.763 nan 8.290 nan 0.000 0.576 324 S N 0.797 116.633 115.700 0.227 0.000 2.677 324 S HA 0.891 5.350 4.470 -0.017 0.000 0.304 324 S C -1.319 173.475 174.600 0.324 0.000 1.108 324 S CA -1.075 57.276 58.200 0.252 0.000 0.944 324 S CB 2.565 65.906 63.200 0.235 0.000 1.127 324 S HN 1.265 nan 8.310 nan 0.000 0.511 325 Y N -0.401 119.999 120.300 0.168 0.000 2.521 325 Y HA 0.596 5.135 4.550 -0.018 0.000 0.332 325 Y C -2.057 173.988 175.900 0.243 0.000 1.121 325 Y CA -0.999 57.217 58.100 0.193 0.000 1.037 325 Y CB 1.373 39.944 38.460 0.185 0.000 1.330 325 Y HN 0.761 nan 8.280 nan 0.000 0.452 326 V N 4.056 123.690 119.914 -0.466 0.000 2.760 326 V HA 0.992 5.102 4.120 -0.017 0.000 0.309 326 V C -0.870 174.917 176.094 -0.512 0.000 1.077 326 V CA -0.312 61.835 62.300 -0.255 0.000 0.910 326 V CB 1.542 33.498 31.823 0.223 0.000 1.008 326 V HN 1.052 nan 8.190 nan 0.000 0.424 327 A N 4.363 126.962 122.820 -0.369 0.000 2.547 327 A HA 1.015 5.325 4.320 -0.017 0.000 0.297 327 A C -1.327 175.993 177.584 -0.440 0.000 1.056 327 A CA -0.500 51.211 52.037 -0.543 0.000 0.688 327 A CB 1.760 20.293 19.000 -0.778 0.000 1.282 327 A HN 1.519 nan 8.150 nan 0.000 0.400 328 F N -0.573 118.912 119.950 -0.775 0.000 2.668 328 F HA 0.830 5.346 4.527 -0.018 0.000 0.309 328 F C -1.388 174.024 175.800 -0.648 0.000 1.117 328 F CA -1.288 56.330 58.000 -0.637 0.000 0.951 328 F CB 1.310 40.016 39.000 -0.491 0.000 1.323 328 F HN 0.298 nan 8.300 nan 0.000 0.451 329 I N 3.283 123.630 120.570 -0.372 0.000 2.537 329 I HA 0.301 4.460 4.170 -0.017 0.000 0.276 329 I C -1.849 174.127 176.117 -0.235 0.000 1.063 329 I CA -1.952 59.096 61.300 -0.419 0.000 1.144 329 I CB 1.701 39.315 38.000 -0.644 0.000 1.252 329 I HN 0.396 nan 8.210 nan 0.000 0.480 330 P HA -0.259 nan 4.420 nan 0.000 0.216 330 P C 1.392 178.615 177.300 -0.128 0.000 1.157 330 P CA 1.536 64.585 63.100 -0.085 0.000 0.880 330 P CB 0.171 31.834 31.700 -0.061 0.000 0.791 331 E N 0.472 120.587 120.200 -0.142 0.000 2.160 331 E HA -0.193 4.147 4.350 -0.017 0.000 0.195 331 E C 1.380 177.899 176.600 -0.135 0.000 0.991 331 E CA 1.245 57.576 56.400 -0.115 0.000 0.810 331 E CB -0.509 29.151 29.700 -0.066 0.000 0.742 331 E HN 0.148 nan 8.360 nan 0.000 0.466 332 K N 0.404 120.683 120.400 -0.201 0.000 2.374 332 K HA 0.056 4.365 4.320 -0.017 0.000 0.196 332 K C -0.301 176.188 176.600 -0.184 0.000 1.023 332 K CA 0.399 56.573 56.287 -0.188 0.000 1.103 332 K CB 0.482 32.838 32.500 -0.240 0.000 0.848 332 K HN 0.220 nan 8.250 nan 0.000 0.528 333 E N 0.665 120.762 120.200 -0.171 0.000 2.476 333 E HA -0.229 4.110 4.350 -0.017 0.000 0.251 333 E C -0.682 175.820 176.600 -0.163 0.000 1.130 333 E CA 0.399 56.699 56.400 -0.166 0.000 0.736 333 E CB -1.447 28.148 29.700 -0.175 0.000 1.298 333 E HN 0.084 nan 8.360 nan 0.000 0.400 334 L N -0.378 120.753 121.223 -0.154 0.000 2.370 334 L HA 0.829 5.158 4.340 -0.017 0.000 0.266 334 L C 0.363 177.167 176.870 -0.110 0.000 1.002 334 L CA 0.238 55.014 54.840 -0.106 0.000 0.818 334 L CB 2.185 44.161 42.059 -0.137 0.000 1.325 334 L HN 0.124 nan 8.230 nan 0.000 0.418 335 G N 2.513 111.277 108.800 -0.059 0.000 2.576 335 G HA2 0.597 4.547 3.960 -0.017 0.000 0.290 335 G HA3 0.597 4.547 3.960 -0.017 0.000 0.290 335 G C -2.231 172.669 174.900 0.001 0.000 1.442 335 G CA -0.367 44.697 45.100 -0.059 0.000 0.792 335 G HN 0.700 nan 8.290 nan 0.000 0.491 336 I N -0.784 119.789 120.570 0.005 0.000 3.095 336 I HA 0.771 4.930 4.170 -0.017 0.000 0.310 336 I C -1.354 174.815 176.117 0.086 0.000 1.196 336 I CA -1.149 60.197 61.300 0.077 0.000 0.985 336 I CB 2.452 40.520 38.000 0.115 0.000 1.250 336 I HN 0.436 nan 8.210 nan 0.000 0.446 337 V N 5.957 125.961 119.914 0.152 0.000 2.668 337 V HA 0.482 4.591 4.120 -0.017 0.000 0.304 337 V C -0.735 175.485 176.094 0.211 0.000 1.071 337 V CA -0.439 61.963 62.300 0.171 0.000 0.894 337 V CB 1.852 33.790 31.823 0.192 0.000 1.008 337 V HN 0.608 nan 8.190 nan 0.000 0.425 338 M N 6.177 125.914 119.600 0.227 0.000 2.190 338 M HA 0.643 5.112 4.480 -0.017 0.000 0.312 338 M C -1.361 175.036 176.300 0.161 0.000 0.990 338 M CA -0.315 55.122 55.300 0.228 0.000 0.927 338 M CB 2.049 34.839 32.600 0.318 0.000 1.571 338 M HN 0.382 nan 8.290 nan 0.000 0.427 339 L N 2.979 124.197 121.223 -0.008 0.000 2.349 339 L HA 0.948 5.278 4.340 -0.017 0.000 0.278 339 L C -0.448 176.225 176.870 -0.327 0.000 0.996 339 L CA -0.675 53.990 54.840 -0.292 0.000 0.825 339 L CB 1.665 43.212 42.059 -0.853 0.000 1.243 339 L HN 0.815 nan 8.230 nan 0.000 0.412 340 A N 2.117 124.985 122.820 0.080 0.000 2.435 340 A HA 0.595 4.904 4.320 -0.017 0.000 0.304 340 A C -0.348 177.542 177.584 0.511 0.000 1.064 340 A CA -0.772 51.444 52.037 0.299 0.000 0.727 340 A CB 1.281 20.490 19.000 0.349 0.000 1.284 340 A HN 0.749 nan 8.150 nan 0.000 0.415 341 N N 1.537 120.503 118.700 0.444 0.000 3.052 341 N HA 0.166 4.896 4.740 -0.017 0.000 0.302 341 N C -0.499 174.976 175.510 -0.058 0.000 1.332 341 N CA -0.027 52.955 53.050 -0.113 0.000 1.129 341 N CB 0.197 38.647 38.487 -0.062 0.000 1.436 341 N HN 0.583 nan 8.380 nan 0.000 0.536 342 K N 0.450 120.906 120.400 0.094 0.000 2.570 342 K HA 0.133 4.442 4.320 -0.017 0.000 0.256 342 K C -1.775 175.010 176.600 0.309 0.000 0.939 342 K CA -0.601 55.788 56.287 0.171 0.000 0.833 342 K CB 1.160 33.764 32.500 0.174 0.000 1.318 342 K HN 0.041 nan 8.250 nan 0.000 0.433 343 N N 4.250 123.091 118.700 0.236 0.000 2.555 343 N HA 0.105 4.835 4.740 -0.017 0.000 0.244 343 N C -1.111 174.511 175.510 0.187 0.000 1.114 343 N CA -0.058 53.110 53.050 0.198 0.000 0.963 343 N CB -0.133 38.440 38.487 0.144 0.000 1.276 343 N HN 0.412 nan 8.380 nan 0.000 0.510 344 Y N 1.622 121.966 120.300 0.072 0.000 2.545 344 Y HA 0.785 5.324 4.550 -0.018 0.000 0.324 344 Y C -2.471 173.449 175.900 0.033 0.000 1.220 344 Y CA -3.401 54.725 58.100 0.043 0.000 1.290 344 Y CB -0.777 37.703 38.460 0.032 0.000 1.355 344 Y HN 0.250 nan 8.280 nan 0.000 0.516 345 P HA 0.085 nan 4.420 nan 0.000 0.268 345 P C 0.060 177.251 177.300 -0.182 0.000 1.204 345 P CA 0.120 63.175 63.100 -0.075 0.000 0.768 345 P CB 0.736 32.449 31.700 0.020 0.000 0.842 346 N N 4.805 123.401 118.700 -0.173 0.000 2.036 346 N HA -0.143 4.586 4.740 -0.017 0.000 0.195 346 N C -0.898 174.513 175.510 -0.166 0.000 1.037 346 N CA 1.929 54.864 53.050 -0.192 0.000 0.855 346 N CB -1.981 36.421 38.487 -0.142 0.000 1.033 346 N HN 0.444 nan 8.380 nan 0.000 0.423 347 P HA -0.055 nan 4.420 nan 0.000 0.216 347 P C 1.150 178.421 177.300 -0.048 0.000 1.150 347 P CA 1.555 64.609 63.100 -0.077 0.000 0.837 347 P CB -0.132 31.535 31.700 -0.055 0.000 0.786 348 A N 0.433 123.248 122.820 -0.007 0.000 1.908 348 A HA -0.241 4.068 4.320 -0.017 0.000 0.218 348 A C 2.346 179.982 177.584 0.087 0.000 1.181 348 A CA 1.743 53.823 52.037 0.072 0.000 0.627 348 A CB -1.143 17.962 19.000 0.175 0.000 0.818 348 A HN 0.107 nan 8.150 nan 0.000 0.445 349 R N -0.682 119.813 120.500 -0.009 0.000 2.070 349 R HA -0.083 4.247 4.340 -0.017 0.000 0.233 349 R C 2.047 178.266 176.300 -0.136 0.000 1.137 349 R CA 1.511 57.583 56.100 -0.048 0.000 0.945 349 R CB -0.839 29.291 30.300 -0.284 0.000 0.845 349 R HN 0.382 nan 8.270 nan 0.000 0.430 350 V N 1.916 121.661 119.914 -0.282 0.000 2.324 350 V HA -0.293 3.817 4.120 -0.017 0.000 0.250 350 V C 2.066 178.232 176.094 0.120 0.000 1.060 350 V CA 2.184 64.396 62.300 -0.145 0.000 1.042 350 V CB -0.614 31.138 31.823 -0.118 0.000 0.650 350 V HN 0.332 nan 8.190 nan 0.000 0.450 351 D N 0.290 120.740 120.400 0.084 0.000 2.084 351 D HA -0.142 4.487 4.640 -0.017 0.000 0.194 351 D C 2.179 178.621 176.300 0.237 0.000 0.990 351 D CA 1.806 55.893 54.000 0.145 0.000 0.826 351 D CB -0.189 40.656 40.800 0.074 0.000 0.971 351 D HN 0.369 nan 8.370 nan 0.000 0.453 352 A N 0.803 123.729 122.820 0.177 0.000 1.877 352 A HA -0.011 4.298 4.320 -0.017 0.000 0.216 352 A C 2.440 180.164 177.584 0.232 0.000 1.186 352 A CA 2.708 54.846 52.037 0.167 0.000 0.620 352 A CB -1.150 17.923 19.000 0.122 0.000 0.822 352 A HN 0.321 nan 8.150 nan 0.000 0.443 353 A N -0.901 122.121 122.820 0.337 0.000 1.883 353 A HA -0.226 4.084 4.320 -0.017 0.000 0.217 353 A C 2.134 180.026 177.584 0.513 0.000 1.186 353 A CA 1.681 53.999 52.037 0.469 0.000 0.624 353 A CB -1.006 18.470 19.000 0.795 0.000 0.822 353 A HN 0.949 nan 8.150 nan 0.000 0.444 354 W N 0.473 122.009 121.300 0.393 0.000 2.381 354 W HA -0.172 4.477 4.660 -0.018 0.000 0.301 354 W C 1.785 178.431 176.519 0.213 0.000 1.205 354 W CA 2.002 59.536 57.345 0.317 0.000 1.285 354 W CB -0.527 28.971 29.460 0.064 0.000 1.133 354 W HN 0.355 nan 8.180 nan 0.000 0.521 355 Q N 1.036 120.905 119.800 0.115 0.000 2.045 355 Q HA -0.215 4.114 4.340 -0.017 0.000 0.206 355 Q C 2.356 178.284 176.000 -0.119 0.000 0.991 355 Q CA 2.463 58.244 55.803 -0.036 0.000 0.851 355 Q CB -1.181 27.616 28.738 0.099 0.000 0.911 355 Q HN 0.491 nan 8.270 nan 0.000 0.418 356 I N -0.174 120.386 120.570 -0.017 0.000 2.179 356 I HA -0.272 3.888 4.170 -0.017 0.000 0.242 356 I C 2.067 178.155 176.117 -0.049 0.000 1.088 356 I CA 0.742 62.025 61.300 -0.028 0.000 1.357 356 I CB -0.281 37.728 38.000 0.014 0.000 1.051 356 I HN 0.148 nan 8.210 nan 0.000 0.409 357 L N 0.806 122.023 121.223 -0.010 0.000 2.156 357 L HA -0.146 4.183 4.340 -0.017 0.000 0.208 357 L C 2.211 179.010 176.870 -0.119 0.000 1.095 357 L CA 1.564 56.404 54.840 -0.000 0.000 0.770 357 L CB -1.125 41.024 42.059 0.151 0.000 0.914 357 L HN 0.302 nan 8.230 nan 0.000 0.439 358 N N -0.093 118.365 118.700 -0.404 0.000 2.166 358 N HA -0.182 4.547 4.740 -0.017 0.000 0.186 358 N C 1.559 176.943 175.510 -0.211 0.000 1.019 358 N CA 1.036 53.765 53.050 -0.535 0.000 0.856 358 N CB 0.132 37.916 38.487 -1.171 0.000 0.993 358 N HN 0.338 nan 8.380 nan 0.000 0.426 359 A N 0.653 123.374 122.820 -0.165 0.000 2.264 359 A HA 0.158 4.468 4.320 -0.017 0.000 0.207 359 A C 0.637 178.198 177.584 -0.039 0.000 1.196 359 A CA 0.433 52.420 52.037 -0.082 0.000 0.778 359 A CB -0.195 18.762 19.000 -0.073 0.000 0.779 359 A HN 0.296 nan 8.150 nan 0.000 0.483 360 L N 0.000 121.220 121.223 -0.005 0.000 2.949 360 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 360 L CA 0.000 54.889 54.840 0.081 0.000 0.813 360 L CB 0.000 42.127 42.059 0.113 0.000 0.961 360 L HN 0.000 nan 8.230 nan 0.000 0.502