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 1mly_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTDDLAFDQ RHILHPYTSM TSPLPVYPVV SAEGCELILS DGRRLVDGMS DATA SEQUENCE SWWAAIHGYN HPQLNAAMKS QIDAMSHVMF GGITHAPAIE LCRKLVAMTP DATA SEQUENCE QPLECVFLAD SGSVAVEVAM KMALQYWQAK GEARQRFLTF RNGYHGDTFG DATA SEQUENCE AMSVCDPDNS MHSLWKGYLP ENLFAPAPQS RMXGEWDERD MVGFARLMAA DATA SEQUENCE HRHEIAAVII EPIVQGAGGM RMYHPEWLKR IRKICDREGI LLIADEIATG DATA SEQUENCE FGRTGKLFAC EHAEIAPDIL CLGKALTGGT MTLSATLTTR EVAETISNGE DATA SEQUENCE AGCFMHGPTF MGNPLACAAA NASLAILESG DWQQQVADIE VQLREQLAPA DATA SEQUENCE RDAEMVADVR VLGAIGVVET THPVNMAALQ KFFVEQGVWI RPFGKLIYLM DATA SEQUENCE PPYIILPQQL QRLTAAVNRA VQDETFFC 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 T N -1.629 112.924 114.554 -0.001 0.000 2.724 2 T HA 0.086 4.418 4.350 -0.030 0.000 0.324 2 T C 1.389 176.097 174.700 0.012 0.000 1.071 2 T CA 0.635 62.737 62.100 0.004 0.000 1.061 2 T CB 0.634 69.504 68.868 0.002 0.000 0.990 2 T HN 0.786 nan 8.240 nan 0.000 0.543 3 T N -2.013 112.549 114.554 0.012 0.000 2.867 3 T HA -0.106 4.226 4.350 -0.030 0.000 0.268 3 T C 1.560 176.280 174.700 0.034 0.000 1.057 3 T CA 1.396 63.506 62.100 0.016 0.000 1.136 3 T CB -0.642 68.233 68.868 0.011 0.000 0.874 3 T HN 0.748 nan 8.240 nan 0.000 0.466 4 D N 1.535 121.958 120.400 0.039 0.000 2.144 4 D HA -0.108 4.514 4.640 -0.030 0.000 0.200 4 D C 1.780 178.142 176.300 0.103 0.000 0.978 4 D CA 0.984 55.023 54.000 0.065 0.000 0.833 4 D CB -0.353 40.477 40.800 0.049 0.000 0.961 4 D HN 0.244 nan 8.370 nan 0.000 0.470 5 D N -0.143 120.299 120.400 0.071 0.000 2.104 5 D HA -0.142 4.480 4.640 -0.030 0.000 0.194 5 D C 2.087 178.473 176.300 0.143 0.000 0.994 5 D CA 0.557 54.612 54.000 0.091 0.000 0.830 5 D CB -0.198 40.626 40.800 0.040 0.000 0.959 5 D HN 0.238 nan 8.370 nan 0.000 0.452 6 L N 0.608 121.883 121.223 0.085 0.000 2.093 6 L HA -0.075 4.247 4.340 -0.030 0.000 0.208 6 L C 2.452 179.367 176.870 0.075 0.000 1.085 6 L CA 1.061 55.938 54.840 0.063 0.000 0.755 6 L CB -1.276 40.790 42.059 0.012 0.000 0.904 6 L HN -0.042 nan 8.230 nan 0.000 0.435 7 A N -0.456 122.416 122.820 0.087 0.000 1.902 7 A HA -0.275 4.026 4.320 -0.030 0.000 0.217 7 A C 2.219 179.879 177.584 0.126 0.000 1.181 7 A CA 1.480 53.564 52.037 0.079 0.000 0.623 7 A CB -0.820 18.230 19.000 0.083 0.000 0.818 7 A HN 0.359 nan 8.150 nan 0.000 0.443 8 F N 1.046 121.052 119.950 0.094 0.000 2.102 8 F HA -0.165 4.351 4.527 -0.018 0.000 0.298 8 F C 1.910 177.818 175.800 0.181 0.000 1.105 8 F CA 2.102 60.222 58.000 0.200 0.000 1.239 8 F CB -0.414 38.666 39.000 0.135 0.000 0.991 8 F HN 0.428 nan 8.300 nan 0.000 0.474 9 D N -0.402 120.148 120.400 0.250 0.000 2.092 9 D HA -0.312 4.310 4.640 -0.030 0.000 0.193 9 D C 2.252 178.575 176.300 0.038 0.000 0.994 9 D CA 1.854 55.957 54.000 0.172 0.000 0.828 9 D CB -0.416 40.507 40.800 0.204 0.000 0.963 9 D HN 0.508 nan 8.370 nan 0.000 0.450 10 Q N -0.469 119.329 119.800 -0.005 0.000 2.096 10 Q HA -0.186 4.136 4.340 -0.030 0.000 0.204 10 Q C 2.168 178.089 176.000 -0.132 0.000 0.982 10 Q CA 1.280 57.049 55.803 -0.056 0.000 0.850 10 Q CB 0.086 28.788 28.738 -0.060 0.000 0.901 10 Q HN 0.237 nan 8.270 nan 0.000 0.422 11 R N -1.568 118.778 120.500 -0.255 0.000 2.210 11 R HA 0.027 4.349 4.340 -0.030 0.000 0.203 11 R C 1.239 177.128 176.300 -0.685 0.000 1.010 11 R CA 0.671 56.492 56.100 -0.466 0.000 1.008 11 R CB 0.378 30.326 30.300 -0.587 0.000 0.923 11 R HN 0.454 nan 8.270 nan 0.000 0.469 12 H N -1.244 117.568 119.070 -0.430 0.000 3.255 12 H HA 0.288 4.836 4.556 -0.014 0.000 0.256 12 H C 0.252 175.411 175.328 -0.282 0.000 1.049 12 H CA 0.056 55.805 56.048 -0.498 0.000 1.202 12 H CB 1.306 30.361 29.762 -1.179 0.000 1.497 12 H HN -0.044 nan 8.280 nan 0.000 0.503 13 I N 2.519 123.041 120.570 -0.080 0.000 2.330 13 I HA 0.121 4.273 4.170 -0.030 0.000 0.289 13 I C -0.554 175.588 176.117 0.042 0.000 1.001 13 I CA -0.769 60.534 61.300 0.005 0.000 1.193 13 I CB 1.793 39.831 38.000 0.063 0.000 1.345 13 I HN -0.199 nan 8.210 nan 0.000 0.461 14 L N 7.181 128.397 121.223 -0.011 0.000 2.367 14 L HA 0.223 4.545 4.340 -0.030 0.000 0.275 14 L C 0.430 177.281 176.870 -0.032 0.000 1.129 14 L CA 0.433 55.283 54.840 0.017 0.000 0.839 14 L CB -0.037 42.016 42.059 -0.010 0.000 1.133 14 L HN 0.479 nan 8.230 nan 0.000 0.453 15 H N 3.112 122.203 119.070 0.034 0.000 2.595 15 H HA 0.396 4.939 4.556 -0.022 0.000 0.346 15 H C -2.030 173.349 175.328 0.085 0.000 1.181 15 H CA -1.870 54.223 56.048 0.075 0.000 1.242 15 H CB 1.338 31.156 29.762 0.093 0.000 1.652 15 H HN 0.376 nan 8.280 nan 0.000 0.548 16 P HA -0.047 nan 4.420 nan 0.000 0.264 16 P C -0.681 176.787 177.300 0.280 0.000 1.193 16 P CA 0.214 63.449 63.100 0.225 0.000 0.763 16 P CB -0.223 31.722 31.700 0.408 0.000 0.810 17 Y N -0.663 119.696 120.300 0.098 0.000 2.973 17 Y HA -0.235 4.295 4.550 -0.034 0.000 0.210 17 Y C 0.861 176.821 175.900 0.100 0.000 1.191 17 Y CA 1.303 59.450 58.100 0.078 0.000 0.991 17 Y CB -2.071 36.404 38.460 0.025 0.000 1.231 17 Y HN 0.390 nan 8.280 nan 0.000 0.504 18 T N -0.974 113.684 114.554 0.174 0.000 2.894 18 T HA 0.528 4.860 4.350 -0.030 0.000 0.309 18 T C -0.517 174.240 174.700 0.095 0.000 1.208 18 T CA -0.205 61.983 62.100 0.148 0.000 1.016 18 T CB 1.650 70.614 68.868 0.161 0.000 1.192 18 T HN 0.222 nan 8.240 nan 0.000 0.491 19 S N 2.917 118.662 115.700 0.074 0.000 2.549 19 S HA 0.242 4.694 4.470 -0.030 0.000 0.279 19 S C 1.368 175.985 174.600 0.028 0.000 1.321 19 S CA -0.578 57.648 58.200 0.044 0.000 1.054 19 S CB 0.259 63.480 63.200 0.035 0.000 0.899 19 S HN 0.663 nan 8.310 nan 0.000 0.497 20 M N 3.813 123.420 119.600 0.012 0.000 2.561 20 M HA 0.041 4.503 4.480 -0.030 0.000 0.238 20 M C 1.633 177.917 176.300 -0.026 0.000 1.131 20 M CA 0.722 56.016 55.300 -0.009 0.000 1.046 20 M CB -1.214 31.375 32.600 -0.018 0.000 1.532 20 M HN 0.923 nan 8.290 nan 0.000 0.497 21 T N -4.773 109.772 114.554 -0.015 0.000 3.058 21 T HA 0.153 4.485 4.350 -0.030 0.000 0.247 21 T C 1.248 175.939 174.700 -0.014 0.000 0.987 21 T CA 0.056 62.144 62.100 -0.020 0.000 1.062 21 T CB 0.012 68.871 68.868 -0.014 0.000 1.048 21 T HN 0.106 nan 8.240 nan 0.000 0.468 22 S N 2.626 118.325 115.700 -0.002 0.000 2.506 22 S HA 0.388 4.839 4.470 -0.030 0.000 0.245 22 S C -2.577 172.026 174.600 0.006 0.000 1.088 22 S CA -0.822 57.380 58.200 0.003 0.000 1.099 22 S CB -0.222 62.986 63.200 0.012 0.000 0.805 22 S HN 0.362 nan 8.310 nan 0.000 0.461 23 P HA -0.064 nan 4.420 nan 0.000 0.261 23 P C -0.429 176.864 177.300 -0.013 0.000 1.158 23 P CA 0.652 63.746 63.100 -0.011 0.000 0.758 23 P CB 0.267 31.946 31.700 -0.035 0.000 0.763 24 L N 5.709 126.931 121.223 -0.001 0.000 2.399 24 L HA 0.429 4.751 4.340 -0.030 0.000 0.265 24 L C -1.594 175.253 176.870 -0.039 0.000 1.089 24 L CA -2.347 52.492 54.840 -0.001 0.000 0.802 24 L CB -0.411 41.668 42.059 0.034 0.000 1.180 24 L HN 0.265 nan 8.230 nan 0.000 0.454 25 P HA -0.028 nan 4.420 nan 0.000 0.265 25 P C -0.831 176.335 177.300 -0.223 0.000 1.167 25 P CA 0.022 63.015 63.100 -0.179 0.000 0.760 25 P CB 0.259 31.841 31.700 -0.197 0.000 0.783 26 V N 1.109 120.822 119.914 -0.334 0.000 2.815 26 V HA 0.610 4.711 4.120 -0.030 0.000 0.314 26 V C -1.287 174.537 176.094 -0.450 0.000 1.064 26 V CA -0.913 61.234 62.300 -0.254 0.000 0.952 26 V CB 1.837 33.523 31.823 -0.229 0.000 1.020 26 V HN 0.293 nan 8.190 nan 0.000 0.439 27 Y N 2.670 122.955 120.300 -0.026 0.000 2.341 27 Y HA 0.705 5.247 4.550 -0.013 0.000 0.338 27 Y C -2.244 173.587 175.900 -0.114 0.000 0.965 27 Y CA -2.387 55.678 58.100 -0.057 0.000 1.108 27 Y CB 1.909 40.339 38.460 -0.049 0.000 1.180 27 Y HN 0.556 nan 8.280 nan 0.000 0.458 28 P HA 0.221 nan 4.420 nan 0.000 0.287 28 P C -0.868 176.400 177.300 -0.054 0.000 1.307 28 P CA -0.212 62.874 63.100 -0.023 0.000 0.777 28 P CB 1.113 32.803 31.700 -0.017 0.000 0.883 29 V N 4.574 124.429 119.914 -0.099 0.000 2.394 29 V HA 0.110 4.212 4.120 -0.030 0.000 0.282 29 V C 1.622 177.651 176.094 -0.108 0.000 1.031 29 V CA -0.259 61.953 62.300 -0.146 0.000 0.881 29 V CB 1.641 33.320 31.823 -0.240 0.000 0.982 29 V HN 0.470 nan 8.190 nan 0.000 0.451 30 V N 1.783 121.637 119.914 -0.100 0.000 3.085 30 V HA 0.365 4.467 4.120 -0.030 0.000 0.245 30 V C 0.654 176.700 176.094 -0.080 0.000 1.114 30 V CA 1.051 63.307 62.300 -0.074 0.000 1.108 30 V CB 0.290 32.079 31.823 -0.056 0.000 0.798 30 V HN 0.888 nan 8.190 nan 0.000 0.471 31 S N -0.976 114.660 115.700 -0.106 0.000 2.661 31 S HA 0.887 5.339 4.470 -0.030 0.000 0.268 31 S C -0.840 173.667 174.600 -0.156 0.000 1.162 31 S CA -0.180 57.959 58.200 -0.102 0.000 0.817 31 S CB 1.420 64.579 63.200 -0.067 0.000 1.141 31 S HN 1.884 nan 8.310 nan 0.000 0.477 32 A N 0.531 123.272 122.820 -0.133 0.000 2.566 32 A HA 0.814 5.116 4.320 -0.030 0.000 0.297 32 A C -1.403 176.162 177.584 -0.032 0.000 1.059 32 A CA -0.601 51.320 52.037 -0.194 0.000 0.691 32 A CB 1.375 20.088 19.000 -0.477 0.000 1.282 32 A HN 1.195 nan 8.150 nan 0.000 0.401 33 E N 1.329 121.530 120.200 0.001 0.000 2.352 33 E HA 0.619 4.951 4.350 -0.030 0.000 0.280 33 E C 0.505 177.169 176.600 0.107 0.000 0.930 33 E CA -0.656 55.786 56.400 0.071 0.000 0.765 33 E CB 1.386 31.099 29.700 0.022 0.000 1.219 33 E HN 2.202 nan 8.360 nan 0.000 0.434 34 G N 1.557 110.436 108.800 0.131 0.000 2.634 34 G HA2 -0.396 3.546 3.960 -0.030 0.000 0.318 34 G HA3 -0.396 3.546 3.960 -0.030 0.000 0.318 34 G C 0.504 175.529 174.900 0.207 0.000 1.207 34 G CA 0.489 45.666 45.100 0.128 0.000 0.987 34 G HN 0.770 nan 8.290 nan 0.000 0.547 35 C N 1.934 121.330 119.300 0.160 0.000 2.760 35 C HA 0.579 5.021 4.460 -0.030 0.000 0.293 35 C C 0.465 175.532 174.990 0.129 0.000 1.383 35 C CA -0.271 58.861 59.018 0.190 0.000 1.771 35 C CB -1.252 26.562 27.740 0.124 0.000 2.353 35 C HN 0.459 nan 8.230 nan 0.000 0.578 36 E N 0.635 120.874 120.200 0.065 0.000 2.222 36 E HA 0.552 4.884 4.350 -0.030 0.000 0.267 36 E C -0.989 175.495 176.600 -0.193 0.000 0.884 36 E CA -0.340 56.033 56.400 -0.046 0.000 0.764 36 E CB 1.747 31.427 29.700 -0.034 0.000 1.169 36 E HN 0.323 nan 8.360 nan 0.000 0.413 37 L N 3.547 124.619 121.223 -0.251 0.000 2.325 37 L HA 0.530 4.852 4.340 -0.030 0.000 0.279 37 L C -0.218 176.515 176.870 -0.228 0.000 1.054 37 L CA -0.724 53.904 54.840 -0.354 0.000 0.804 37 L CB 0.834 42.614 42.059 -0.466 0.000 1.200 37 L HN 0.404 nan 8.230 nan 0.000 0.436 38 I N 3.843 124.289 120.570 -0.207 0.000 2.362 38 I HA 0.334 4.486 4.170 -0.030 0.000 0.289 38 I C -0.032 176.008 176.117 -0.129 0.000 0.994 38 I CA -0.494 60.724 61.300 -0.137 0.000 1.158 38 I CB 1.608 39.547 38.000 -0.102 0.000 1.315 38 I HN 0.404 nan 8.210 nan 0.000 0.451 39 L N 4.050 125.214 121.223 -0.098 0.000 2.456 39 L HA 0.264 4.586 4.340 -0.030 0.000 0.257 39 L C 1.646 178.490 176.870 -0.044 0.000 1.162 39 L CA -0.142 54.658 54.840 -0.067 0.000 0.808 39 L CB 1.026 43.069 42.059 -0.027 0.000 1.136 39 L HN 0.623 nan 8.230 nan 0.000 0.466 40 S N 0.446 116.129 115.700 -0.030 0.000 2.402 40 S HA -0.173 4.279 4.470 -0.030 0.000 0.233 40 S C 1.064 175.654 174.600 -0.016 0.000 1.030 40 S CA 1.771 59.958 58.200 -0.023 0.000 1.003 40 S CB -0.315 62.876 63.200 -0.015 0.000 0.813 40 S HN 0.866 nan 8.310 nan 0.000 0.477 41 D N -0.889 119.507 120.400 -0.008 0.000 2.325 41 D HA 0.276 4.897 4.640 -0.030 0.000 0.225 41 D C 1.162 177.456 176.300 -0.009 0.000 1.096 41 D CA 0.735 54.733 54.000 -0.004 0.000 0.844 41 D CB -0.300 40.504 40.800 0.007 0.000 0.925 41 D HN 0.373 nan 8.370 nan 0.000 0.513 42 G N 0.488 109.277 108.800 -0.018 0.000 2.258 42 G HA2 -0.315 3.627 3.960 -0.030 0.000 0.233 42 G HA3 -0.315 3.627 3.960 -0.030 0.000 0.233 42 G C 0.420 175.305 174.900 -0.026 0.000 1.006 42 G CA -0.208 44.879 45.100 -0.022 0.000 0.620 42 G HN 0.432 nan 8.290 nan 0.000 0.511 43 R N 1.137 121.624 120.500 -0.021 0.000 2.523 43 R HA 0.283 4.605 4.340 -0.030 0.000 0.281 43 R C 0.433 176.707 176.300 -0.044 0.000 0.969 43 R CA 0.554 56.639 56.100 -0.025 0.000 1.093 43 R CB 0.174 30.465 30.300 -0.014 0.000 0.917 43 R HN 0.392 nan 8.270 nan 0.000 0.408 44 R N 3.749 124.223 120.500 -0.044 0.000 2.393 44 R HA 0.397 4.719 4.340 -0.030 0.000 0.310 44 R C -0.603 175.665 176.300 -0.053 0.000 0.968 44 R CA -0.643 55.424 56.100 -0.055 0.000 0.867 44 R CB 1.205 31.480 30.300 -0.042 0.000 1.124 44 R HN 0.344 nan 8.270 nan 0.000 0.450 45 L N 2.900 124.081 121.223 -0.069 0.000 2.341 45 L HA 0.441 4.763 4.340 -0.030 0.000 0.278 45 L C -0.179 176.676 176.870 -0.025 0.000 1.005 45 L CA -1.326 53.489 54.840 -0.042 0.000 0.818 45 L CB 2.100 44.139 42.059 -0.034 0.000 1.259 45 L HN 0.292 nan 8.230 nan 0.000 0.418 46 V N 1.595 121.506 119.914 -0.005 0.000 2.479 46 V HA -0.026 4.076 4.120 -0.030 0.000 0.281 46 V C 0.112 176.235 176.094 0.048 0.000 1.031 46 V CA 0.035 62.342 62.300 0.013 0.000 1.038 46 V CB 1.055 32.877 31.823 -0.001 0.000 0.981 46 V HN 0.662 nan 8.190 nan 0.000 0.478 47 D N 4.398 124.849 120.400 0.085 0.000 2.336 47 D HA 0.286 4.908 4.640 -0.030 0.000 0.249 47 D C 1.058 177.433 176.300 0.124 0.000 1.213 47 D CA 0.294 54.389 54.000 0.158 0.000 0.870 47 D CB 1.439 42.370 40.800 0.219 0.000 1.076 47 D HN 0.577 nan 8.370 nan 0.000 0.483 48 G N 3.219 112.057 108.800 0.063 0.000 2.939 48 G HA2 -0.054 3.887 3.960 -0.030 0.000 0.210 48 G HA3 -0.054 3.887 3.960 -0.030 0.000 0.210 48 G C 1.008 175.915 174.900 0.013 0.000 1.160 48 G CA 0.065 45.150 45.100 -0.024 0.000 0.770 48 G HN 0.442 nan 8.290 nan 0.000 0.543 49 M N -0.207 119.468 119.600 0.124 0.000 2.367 49 M HA 0.273 4.734 4.480 -0.030 0.000 0.256 49 M C 1.349 177.850 176.300 0.335 0.000 1.091 49 M CA -0.064 55.366 55.300 0.215 0.000 1.049 49 M CB -0.217 32.493 32.600 0.184 0.000 1.406 49 M HN 0.079 nan 8.290 nan 0.000 0.498 50 S N 1.406 117.265 115.700 0.265 0.000 3.587 50 S HA -0.147 4.305 4.470 -0.030 0.000 0.337 50 S C 0.371 175.103 174.600 0.220 0.000 1.119 50 S CA 0.728 59.047 58.200 0.199 0.000 0.976 50 S CB -1.676 61.610 63.200 0.144 0.000 0.922 50 S HN 0.584 nan 8.310 nan 0.000 0.503 51 S N -0.608 115.244 115.700 0.254 0.000 3.608 51 S HA -0.196 4.256 4.470 -0.030 0.000 0.382 51 S C 0.130 174.848 174.600 0.196 0.000 0.945 51 S CA 0.903 59.194 58.200 0.151 0.000 1.256 51 S CB -1.419 61.894 63.200 0.187 0.000 0.913 51 S HN 0.922 nan 8.310 nan 0.000 0.518 52 W N 0.246 121.603 121.300 0.096 0.000 5.158 52 W HA -0.229 4.410 4.660 -0.036 0.000 0.393 52 W C 0.257 176.622 176.519 -0.256 0.000 1.508 52 W CA 1.327 58.477 57.345 -0.323 0.000 0.901 52 W CB -2.715 26.498 29.460 -0.412 0.000 2.676 52 W HN 1.052 nan 8.180 nan 0.000 1.392 53 W N -4.428 117.047 121.300 0.291 0.000 1.619 53 W HA -0.332 4.310 4.660 -0.030 0.000 0.250 53 W C 1.478 178.041 176.519 0.074 0.000 1.014 53 W CA 1.153 58.609 57.345 0.185 0.000 0.427 53 W CB -2.394 27.197 29.460 0.218 0.000 2.027 53 W HN 0.263 nan 8.180 nan 0.000 1.216 54 A N 0.109 123.054 122.820 0.208 0.000 1.984 54 A HA 0.569 4.871 4.320 -0.030 0.000 0.214 54 A C 1.706 179.225 177.584 -0.108 0.000 1.173 54 A CA 1.204 53.275 52.037 0.057 0.000 0.673 54 A CB -0.486 18.549 19.000 0.058 0.000 0.830 54 A HN 0.719 nan 8.150 nan 0.000 0.453 55 A N 0.943 123.675 122.820 -0.147 0.000 3.077 55 A HA 0.443 4.745 4.320 -0.030 0.000 0.255 55 A C 1.167 178.501 177.584 -0.416 0.000 1.728 55 A CA -0.025 51.807 52.037 -0.341 0.000 1.383 55 A CB -1.366 17.284 19.000 -0.583 0.000 1.097 55 A HN 0.759 nan 8.150 nan 0.000 0.634 56 I N -2.883 117.339 120.570 -0.580 0.000 2.756 56 I HA -0.104 4.048 4.170 -0.030 0.000 0.262 56 I C 1.019 176.630 176.117 -0.844 0.000 1.225 56 I CA 1.099 61.827 61.300 -0.953 0.000 1.472 56 I CB -0.340 36.811 38.000 -1.415 0.000 1.094 56 I HN 0.476 nan 8.210 nan 0.000 0.454 57 H N 1.510 120.379 119.070 -0.335 0.000 2.542 57 H HA 0.451 4.989 4.556 -0.030 0.000 0.283 57 H C 1.364 176.630 175.328 -0.104 0.000 1.059 57 H CA 0.362 56.289 56.048 -0.200 0.000 1.162 57 H CB 0.050 29.608 29.762 -0.339 0.000 1.539 57 H HN 0.516 nan 8.280 nan 0.000 0.543 58 G N 0.840 109.537 108.800 -0.172 0.000 2.593 58 G HA2 -0.271 3.671 3.960 -0.030 0.000 0.237 58 G HA3 -0.271 3.671 3.960 -0.030 0.000 0.237 58 G C -1.041 173.611 174.900 -0.414 0.000 1.312 58 G CA -0.435 44.532 45.100 -0.221 0.000 0.896 58 G HN 0.315 nan 8.290 nan 0.000 0.574 59 Y N 0.044 120.381 120.300 0.062 0.000 2.549 59 Y HA 0.652 5.185 4.550 -0.029 0.000 0.339 59 Y C 1.209 177.140 175.900 0.052 0.000 1.053 59 Y CA -0.235 57.890 58.100 0.042 0.000 1.105 59 Y CB 1.489 39.950 38.460 0.001 0.000 1.258 59 Y HN 0.720 nan 8.280 nan 0.000 0.478 60 N N 1.536 120.350 118.700 0.189 0.000 2.714 60 N HA -0.271 4.451 4.740 -0.030 0.000 0.252 60 N C -0.721 174.842 175.510 0.087 0.000 1.014 60 N CA 0.499 53.615 53.050 0.109 0.000 0.735 60 N CB -0.971 37.562 38.487 0.077 0.000 0.924 60 N HN 0.708 nan 8.380 nan 0.000 0.540 61 H N 0.568 119.648 119.070 0.018 0.000 2.848 61 H HA 0.089 4.627 4.556 -0.031 0.000 0.317 61 H C -1.340 173.979 175.328 -0.014 0.000 1.046 61 H CA -1.022 55.024 56.048 -0.002 0.000 1.470 61 H CB 1.222 30.969 29.762 -0.024 0.000 1.483 61 H HN 0.103 nan 8.280 nan 0.000 0.548 62 P HA -0.202 nan 4.420 nan 0.000 0.215 62 P C 1.416 178.751 177.300 0.058 0.000 1.163 62 P CA 1.514 64.575 63.100 -0.066 0.000 0.894 62 P CB 0.282 31.891 31.700 -0.152 0.000 0.791 63 Q N -0.951 118.970 119.800 0.202 0.000 2.050 63 Q HA -0.132 4.190 4.340 -0.030 0.000 0.202 63 Q C 2.289 178.342 176.000 0.088 0.000 0.980 63 Q CA 1.281 57.181 55.803 0.161 0.000 0.840 63 Q CB -0.638 28.210 28.738 0.183 0.000 0.898 63 Q HN 0.248 nan 8.270 nan 0.000 0.424 64 L N 0.603 121.894 121.223 0.114 0.000 2.017 64 L HA -0.225 4.097 4.340 -0.030 0.000 0.208 64 L C 2.019 178.904 176.870 0.025 0.000 1.073 64 L CA 0.917 55.764 54.840 0.012 0.000 0.745 64 L CB -0.669 41.386 42.059 -0.007 0.000 0.894 64 L HN 0.255 nan 8.230 nan 0.000 0.432 65 N N 0.522 119.251 118.700 0.048 0.000 2.069 65 N HA -0.167 4.555 4.740 -0.030 0.000 0.191 65 N C 1.894 177.413 175.510 0.016 0.000 1.031 65 N CA 1.672 54.739 53.050 0.027 0.000 0.852 65 N CB -0.471 38.032 38.487 0.026 0.000 1.018 65 N HN 0.326 nan 8.380 nan 0.000 0.423 66 A N 0.945 123.776 122.820 0.018 0.000 1.883 66 A HA -0.032 4.269 4.320 -0.030 0.000 0.217 66 A C 2.366 179.953 177.584 0.006 0.000 1.186 66 A CA 2.230 54.273 52.037 0.010 0.000 0.624 66 A CB -1.062 17.944 19.000 0.011 0.000 0.822 66 A HN 0.332 nan 8.150 nan 0.000 0.444 67 A N -0.670 122.152 122.820 0.004 0.000 1.902 67 A HA -0.144 4.158 4.320 -0.030 0.000 0.217 67 A C 2.287 179.868 177.584 -0.004 0.000 1.181 67 A CA 1.929 53.965 52.037 -0.003 0.000 0.623 67 A CB -0.550 18.442 19.000 -0.012 0.000 0.818 67 A HN 0.561 nan 8.150 nan 0.000 0.443 68 M N -0.823 118.775 119.600 -0.004 0.000 2.099 68 M HA -0.137 4.324 4.480 -0.030 0.000 0.262 68 M C 2.157 178.455 176.300 -0.003 0.000 1.067 68 M CA 1.693 56.990 55.300 -0.005 0.000 1.124 68 M CB -0.371 32.227 32.600 -0.004 0.000 1.353 68 M HN 0.298 nan 8.290 nan 0.000 0.410 69 K N -0.161 120.239 120.400 -0.000 0.000 2.097 69 K HA -0.075 4.227 4.320 -0.030 0.000 0.206 69 K C 2.133 178.733 176.600 -0.001 0.000 1.049 69 K CA 1.502 57.789 56.287 -0.000 0.000 0.933 69 K CB -0.192 32.308 32.500 0.001 0.000 0.717 69 K HN 0.198 nan 8.250 nan 0.000 0.442 70 S N 1.128 116.828 115.700 -0.001 0.000 2.368 70 S HA -0.175 4.277 4.470 -0.030 0.000 0.224 70 S C 1.958 176.557 174.600 -0.003 0.000 1.029 70 S CA 1.226 59.425 58.200 -0.000 0.000 0.988 70 S CB -0.132 63.069 63.200 0.001 0.000 0.838 70 S HN 0.251 nan 8.310 nan 0.000 0.462 71 Q N 1.287 121.084 119.800 -0.005 0.000 2.167 71 Q HA 0.106 4.428 4.340 -0.030 0.000 0.202 71 Q C 1.780 177.773 176.000 -0.011 0.000 0.970 71 Q CA 1.239 57.035 55.803 -0.010 0.000 0.855 71 Q CB -0.488 28.241 28.738 -0.014 0.000 0.911 71 Q HN 0.566 nan 8.270 nan 0.000 0.438 72 I N 0.583 121.149 120.570 -0.006 0.000 2.286 72 I HA -0.273 3.879 4.170 -0.030 0.000 0.248 72 I C 1.330 177.446 176.117 -0.002 0.000 1.115 72 I CA 1.308 62.607 61.300 -0.002 0.000 1.392 72 I CB -0.226 37.773 38.000 -0.000 0.000 1.065 72 I HN 0.188 nan 8.210 nan 0.000 0.418 73 D N 0.741 121.139 120.400 -0.003 0.000 2.219 73 D HA -0.111 4.511 4.640 -0.030 0.000 0.205 73 D C 2.105 178.403 176.300 -0.004 0.000 0.970 73 D CA 1.378 55.377 54.000 -0.002 0.000 0.851 73 D CB 0.022 40.821 40.800 -0.001 0.000 0.943 73 D HN 0.391 nan 8.370 nan 0.000 0.488 74 A N 0.318 123.134 122.820 -0.007 0.000 1.850 74 A HA 0.237 4.539 4.320 -0.030 0.000 0.212 74 A C 1.016 178.590 177.584 -0.017 0.000 1.208 74 A CA 0.994 53.024 52.037 -0.011 0.000 0.609 74 A CB 0.037 19.029 19.000 -0.013 0.000 0.860 74 A HN 0.309 nan 8.150 nan 0.000 0.448 75 M N -2.486 117.098 119.600 -0.025 0.000 2.363 75 M HA 0.261 4.723 4.480 -0.030 0.000 0.256 75 M C 0.145 176.429 176.300 -0.026 0.000 1.005 75 M CA 0.149 55.432 55.300 -0.028 0.000 0.890 75 M CB 1.071 33.639 32.600 -0.052 0.000 2.101 75 M HN 0.207 nan 8.290 nan 0.000 0.476 76 S N 0.454 116.162 115.700 0.013 0.000 2.383 76 S HA -0.014 4.437 4.470 -0.030 0.000 0.227 76 S C 0.406 175.065 174.600 0.099 0.000 1.026 76 S CA 1.605 59.828 58.200 0.038 0.000 0.981 76 S CB -0.262 62.967 63.200 0.049 0.000 0.818 76 S HN 0.955 nan 8.310 nan 0.000 0.472 77 H N -1.185 117.880 119.070 -0.008 0.000 3.038 77 H HA 0.720 5.259 4.556 -0.029 0.000 0.362 77 H C -1.635 173.690 175.328 -0.004 0.000 1.167 77 H CA -0.371 55.684 56.048 0.012 0.000 1.197 77 H CB 2.058 31.903 29.762 0.138 0.000 1.840 77 H HN 0.155 nan 8.280 nan 0.000 0.540 78 V N 6.067 125.479 119.914 -0.836 0.000 2.971 78 V HA 0.389 4.491 4.120 -0.030 0.000 0.309 78 V C -0.239 175.454 176.094 -0.669 0.000 1.130 78 V CA -0.946 61.018 62.300 -0.560 0.000 0.964 78 V CB 1.834 33.532 31.823 -0.209 0.000 1.029 78 V HN 1.020 nan 8.190 nan 0.000 0.427 79 M N 3.742 123.165 119.600 -0.295 0.000 2.250 79 M HA 0.308 4.770 4.480 -0.030 0.000 0.325 79 M C -0.242 176.140 176.300 0.138 0.000 1.084 79 M CA 0.715 55.988 55.300 -0.045 0.000 1.161 79 M CB 0.120 32.718 32.600 -0.004 0.000 1.481 79 M HN 0.595 nan 8.290 nan 0.000 0.449 80 F N 0.835 120.779 119.950 -0.011 0.000 2.695 80 F HA 0.428 4.937 4.527 -0.030 0.000 0.303 80 F C 1.031 176.817 175.800 -0.025 0.000 1.091 80 F CA -0.753 57.244 58.000 -0.005 0.000 1.300 80 F CB 0.185 39.187 39.000 0.003 0.000 1.071 80 F HN 0.773 nan 8.300 nan 0.000 0.578 81 G N -0.343 108.484 108.800 0.044 0.000 2.394 81 G HA2 0.414 4.356 3.960 -0.030 0.000 0.298 81 G HA3 0.414 4.356 3.960 -0.030 0.000 0.298 81 G C 1.030 175.888 174.900 -0.070 0.000 1.087 81 G CA 0.148 45.230 45.100 -0.030 0.000 1.035 81 G HN 0.660 nan 8.290 nan 0.000 0.420 82 G N 1.590 110.316 108.800 -0.124 0.000 2.162 82 G HA2 -0.264 3.678 3.960 -0.030 0.000 0.260 82 G HA3 -0.264 3.678 3.960 -0.030 0.000 0.260 82 G C 0.232 175.058 174.900 -0.123 0.000 0.976 82 G CA 0.551 45.585 45.100 -0.110 0.000 0.655 82 G HN 0.783 nan 8.290 nan 0.000 0.533 83 I N -0.375 120.094 120.570 -0.169 0.000 2.730 83 I HA 0.688 4.840 4.170 -0.030 0.000 0.298 83 I C 0.055 176.024 176.117 -0.246 0.000 1.089 83 I CA -0.656 60.569 61.300 -0.125 0.000 1.041 83 I CB 2.597 40.588 38.000 -0.016 0.000 1.235 83 I HN 0.118 nan 8.210 nan 0.000 0.423 84 T N 3.333 117.800 114.554 -0.144 0.000 2.838 84 T HA 0.648 4.980 4.350 -0.030 0.000 0.292 84 T C -1.638 173.086 174.700 0.039 0.000 1.113 84 T CA -0.421 61.572 62.100 -0.177 0.000 1.008 84 T CB 1.331 70.046 68.868 -0.256 0.000 1.259 84 T HN 0.808 nan 8.240 nan 0.000 0.520 85 H N -0.797 118.357 119.070 0.139 0.000 3.014 85 H HA 0.635 5.173 4.556 -0.030 0.000 0.337 85 H C 0.692 176.070 175.328 0.084 0.000 1.320 85 H CA -0.430 55.673 56.048 0.093 0.000 1.128 85 H CB 1.078 30.894 29.762 0.089 0.000 1.862 85 H HN 0.686 nan 8.280 nan 0.000 0.536 86 A N 0.943 123.900 122.820 0.228 0.000 1.883 86 A HA -0.034 4.268 4.320 -0.030 0.000 0.217 86 A C -0.585 177.093 177.584 0.157 0.000 1.186 86 A CA 1.858 53.979 52.037 0.139 0.000 0.624 86 A CB -1.772 17.285 19.000 0.095 0.000 0.822 86 A HN 0.579 nan 8.150 nan 0.000 0.444 87 P HA -0.157 nan 4.420 nan 0.000 0.215 87 P C 1.749 179.145 177.300 0.160 0.000 1.157 87 P CA 2.085 65.294 63.100 0.183 0.000 0.874 87 P CB -0.160 31.644 31.700 0.173 0.000 0.790 88 A N -0.891 122.039 122.820 0.183 0.000 1.902 88 A HA -0.172 4.130 4.320 -0.030 0.000 0.217 88 A C 2.246 179.847 177.584 0.027 0.000 1.181 88 A CA 1.469 53.508 52.037 0.003 0.000 0.623 88 A CB -1.582 17.283 19.000 -0.225 0.000 0.818 88 A HN 0.112 nan 8.150 nan 0.000 0.443 89 I N -0.807 119.782 120.570 0.032 0.000 2.202 89 I HA -0.232 3.920 4.170 -0.030 0.000 0.242 89 I C 2.590 178.731 176.117 0.040 0.000 1.091 89 I CA 1.721 63.041 61.300 0.033 0.000 1.368 89 I CB -0.345 37.670 38.000 0.024 0.000 1.058 89 I HN 0.537 nan 8.210 nan 0.000 0.410 90 E N 1.146 121.375 120.200 0.048 0.000 2.085 90 E HA -0.283 4.049 4.350 -0.030 0.000 0.194 90 E C 2.240 178.867 176.600 0.045 0.000 0.994 90 E CA 1.358 57.785 56.400 0.045 0.000 0.801 90 E CB -0.029 29.698 29.700 0.045 0.000 0.743 90 E HN 0.309 nan 8.360 nan 0.000 0.453 91 L N 0.647 121.897 121.223 0.046 0.000 2.046 91 L HA -0.144 4.178 4.340 -0.030 0.000 0.208 91 L C 2.258 179.161 176.870 0.055 0.000 1.077 91 L CA 1.698 56.565 54.840 0.045 0.000 0.747 91 L CB -0.684 41.396 42.059 0.035 0.000 0.896 91 L HN 0.296 nan 8.230 nan 0.000 0.432 92 C N -0.411 118.918 119.300 0.048 0.000 2.435 92 C HA -0.051 4.391 4.460 -0.030 0.000 0.279 92 C C 2.770 177.790 174.990 0.050 0.000 1.321 92 C CA 0.467 59.515 59.018 0.050 0.000 1.752 92 C CB -1.012 26.755 27.740 0.045 0.000 1.959 92 C HN 0.505 nan 8.230 nan 0.000 0.500 93 R N 1.115 121.643 120.500 0.046 0.000 2.083 93 R HA -0.143 4.179 4.340 -0.030 0.000 0.237 93 R C 2.228 178.563 176.300 0.058 0.000 1.137 93 R CA 1.416 57.543 56.100 0.045 0.000 0.951 93 R CB -0.231 30.093 30.300 0.040 0.000 0.851 93 R HN 0.598 nan 8.270 nan 0.000 0.434 94 K N 0.499 120.941 120.400 0.069 0.000 2.057 94 K HA -0.090 4.211 4.320 -0.030 0.000 0.206 94 K C 2.161 178.836 176.600 0.124 0.000 1.050 94 K CA 1.121 57.464 56.287 0.093 0.000 0.935 94 K CB -0.142 32.413 32.500 0.092 0.000 0.715 94 K HN 0.119 nan 8.250 nan 0.000 0.439 95 L N 0.633 121.930 121.223 0.123 0.000 2.083 95 L HA -0.188 4.134 4.340 -0.030 0.000 0.209 95 L C 2.335 179.251 176.870 0.076 0.000 1.083 95 L CA 0.867 55.789 54.840 0.137 0.000 0.752 95 L CB -0.443 41.687 42.059 0.119 0.000 0.899 95 L HN 0.002 nan 8.230 nan 0.000 0.433 96 V N -0.061 119.885 119.914 0.053 0.000 2.358 96 V HA -0.249 3.853 4.120 -0.030 0.000 0.246 96 V C 2.719 178.836 176.094 0.037 0.000 1.047 96 V CA 1.776 64.092 62.300 0.027 0.000 1.035 96 V CB -0.781 31.055 31.823 0.022 0.000 0.658 96 V HN 0.468 nan 8.190 nan 0.000 0.452 97 A N 0.823 123.678 122.820 0.059 0.000 1.930 97 A HA -0.211 4.090 4.320 -0.030 0.000 0.217 97 A C 2.254 179.894 177.584 0.094 0.000 1.175 97 A CA 2.171 54.248 52.037 0.067 0.000 0.627 97 A CB -0.464 18.578 19.000 0.069 0.000 0.815 97 A HN 0.664 nan 8.150 nan 0.000 0.443 98 M N -0.459 119.224 119.600 0.139 0.000 2.506 98 M HA 0.067 4.529 4.480 -0.030 0.000 0.260 98 M C 0.769 177.222 176.300 0.255 0.000 1.104 98 M CA 1.158 56.589 55.300 0.218 0.000 1.112 98 M CB -0.766 32.013 32.600 0.299 0.000 1.401 98 M HN 0.323 nan 8.290 nan 0.000 0.473 99 T N -0.721 113.890 114.554 0.094 0.000 2.912 99 T HA 0.610 4.941 4.350 -0.030 0.000 0.280 99 T C -2.725 171.954 174.700 -0.035 0.000 0.989 99 T CA -1.873 60.181 62.100 -0.076 0.000 0.995 99 T CB 0.682 69.395 68.868 -0.258 0.000 1.077 99 T HN -0.018 nan 8.240 nan 0.000 0.531 100 P HA 0.070 nan 4.420 nan 0.000 0.264 100 P C 0.744 178.023 177.300 -0.035 0.000 1.179 100 P CA 0.070 63.148 63.100 -0.036 0.000 0.763 100 P CB 0.374 32.042 31.700 -0.054 0.000 0.806 101 Q N 5.120 124.910 119.800 -0.015 0.000 2.156 101 Q HA -0.199 4.123 4.340 -0.030 0.000 0.211 101 Q C -0.669 175.316 176.000 -0.024 0.000 0.995 101 Q CA 2.672 58.467 55.803 -0.013 0.000 0.877 101 Q CB -1.982 26.753 28.738 -0.005 0.000 0.920 101 Q HN 0.477 nan 8.270 nan 0.000 0.416 102 P HA -0.089 nan 4.420 nan 0.000 0.218 102 P C -0.406 176.861 177.300 -0.056 0.000 1.149 102 P CA 0.862 63.937 63.100 -0.042 0.000 0.817 102 P CB 0.008 31.680 31.700 -0.048 0.000 0.785 103 L N 1.223 122.405 121.223 -0.067 0.000 2.454 103 L HA 0.088 4.410 4.340 -0.030 0.000 0.284 103 L C 1.217 178.053 176.870 -0.056 0.000 1.139 103 L CA 0.308 55.099 54.840 -0.080 0.000 0.911 103 L CB -0.410 41.580 42.059 -0.115 0.000 1.262 103 L HN 0.148 nan 8.230 nan 0.000 0.453 104 E N 0.433 120.606 120.200 -0.044 0.000 2.715 104 E HA 0.184 4.515 4.350 -0.030 0.000 0.224 104 E C -0.400 176.191 176.600 -0.015 0.000 0.962 104 E CA -0.369 56.017 56.400 -0.024 0.000 1.145 104 E CB 0.508 30.198 29.700 -0.018 0.000 1.083 104 E HN 0.396 nan 8.360 nan 0.000 0.506 105 C N 1.372 120.658 119.300 -0.023 0.000 2.408 105 C HA 0.677 5.119 4.460 -0.030 0.000 0.321 105 C C -0.205 174.790 174.990 0.008 0.000 1.245 105 C CA -0.672 58.342 59.018 -0.006 0.000 1.523 105 C CB 1.339 29.069 27.740 -0.016 0.000 2.178 105 C HN 0.227 nan 8.230 nan 0.000 0.488 106 V N 3.126 123.065 119.914 0.042 0.000 2.540 106 V HA 0.463 4.565 4.120 -0.030 0.000 0.302 106 V C -0.800 175.368 176.094 0.124 0.000 1.035 106 V CA -0.401 61.938 62.300 0.066 0.000 0.873 106 V CB 1.599 33.453 31.823 0.051 0.000 0.992 106 V HN 0.736 nan 8.190 nan 0.000 0.428 107 F N 5.686 125.643 119.950 0.012 0.000 2.366 107 F HA 0.608 5.116 4.527 -0.031 0.000 0.366 107 F C -0.167 175.664 175.800 0.051 0.000 1.096 107 F CA -0.579 57.455 58.000 0.057 0.000 1.060 107 F CB 0.745 39.770 39.000 0.043 0.000 1.282 107 F HN 0.333 nan 8.300 nan 0.000 0.450 108 L N 5.627 126.785 121.223 -0.108 0.000 2.426 108 L HA 0.658 4.980 4.340 -0.030 0.000 0.271 108 L C 0.313 177.189 176.870 0.010 0.000 1.169 108 L CA -0.165 54.647 54.840 -0.048 0.000 0.836 108 L CB 0.748 42.708 42.059 -0.164 0.000 1.112 108 L HN 0.752 nan 8.230 nan 0.000 0.465 109 A N 1.591 124.482 122.820 0.119 0.000 2.535 109 A HA 0.439 4.741 4.320 -0.030 0.000 0.296 109 A C -0.300 177.351 177.584 0.111 0.000 1.248 109 A CA -0.551 51.594 52.037 0.179 0.000 0.686 109 A CB 0.919 20.097 19.000 0.298 0.000 1.315 109 A HN 0.676 nan 8.150 nan 0.000 0.460 110 D N -0.003 120.469 120.400 0.119 0.000 2.301 110 D HA 0.151 4.773 4.640 -0.030 0.000 0.206 110 D C 0.776 177.107 176.300 0.052 0.000 0.979 110 D CA 1.664 55.708 54.000 0.073 0.000 0.874 110 D CB 0.289 41.135 40.800 0.077 0.000 0.968 110 D HN 0.686 nan 8.370 nan 0.000 0.510 111 S N -1.749 113.989 115.700 0.063 0.000 2.615 111 S HA 0.495 4.947 4.470 -0.030 0.000 0.269 111 S C 1.071 175.700 174.600 0.049 0.000 1.161 111 S CA -0.318 57.911 58.200 0.048 0.000 0.817 111 S CB 1.389 64.611 63.200 0.036 0.000 1.131 111 S HN -0.026 nan 8.310 nan 0.000 0.467 112 G N 1.293 110.121 108.800 0.045 0.000 2.421 112 G HA2 -0.098 3.844 3.960 -0.030 0.000 0.216 112 G HA3 -0.098 3.844 3.960 -0.030 0.000 0.216 112 G C 1.327 176.237 174.900 0.016 0.000 1.171 112 G CA 1.206 46.333 45.100 0.045 0.000 0.775 112 G HN 0.782 nan 8.290 nan 0.000 0.543 113 S N -0.062 115.640 115.700 0.004 0.000 2.370 113 S HA -0.119 4.333 4.470 -0.030 0.000 0.226 113 S C 2.482 177.063 174.600 -0.031 0.000 1.033 113 S CA 1.212 59.396 58.200 -0.028 0.000 1.011 113 S CB -0.278 62.909 63.200 -0.023 0.000 0.852 113 S HN 0.175 nan 8.310 nan 0.000 0.457 114 V N 1.843 121.758 119.914 0.002 0.000 2.427 114 V HA -0.162 3.940 4.120 -0.030 0.000 0.248 114 V C 2.582 178.651 176.094 -0.040 0.000 1.051 114 V CA 1.543 63.847 62.300 0.008 0.000 1.048 114 V CB -1.136 30.734 31.823 0.078 0.000 0.666 114 V HN 0.538 nan 8.190 nan 0.000 0.456 115 A N -0.328 122.485 122.820 -0.011 0.000 1.933 115 A HA -0.145 4.157 4.320 -0.030 0.000 0.218 115 A C 2.381 179.913 177.584 -0.086 0.000 1.175 115 A CA 1.973 53.995 52.037 -0.024 0.000 0.628 115 A CB -0.540 18.474 19.000 0.023 0.000 0.814 115 A HN 0.345 nan 8.150 nan 0.000 0.444 116 V N 0.292 120.153 119.914 -0.089 0.000 2.379 116 V HA -0.193 3.908 4.120 -0.030 0.000 0.245 116 V C 2.474 178.453 176.094 -0.192 0.000 1.044 116 V CA 1.960 64.173 62.300 -0.145 0.000 1.036 116 V CB -0.685 31.057 31.823 -0.135 0.000 0.664 116 V HN 0.556 nan 8.190 nan 0.000 0.453 117 E N 0.017 120.117 120.200 -0.167 0.000 2.118 117 E HA -0.186 4.145 4.350 -0.030 0.000 0.195 117 E C 2.318 178.808 176.600 -0.184 0.000 0.992 117 E CA 1.406 57.702 56.400 -0.174 0.000 0.804 117 E CB -0.374 29.258 29.700 -0.113 0.000 0.741 117 E HN 0.475 nan 8.360 nan 0.000 0.458 118 V N 1.573 121.336 119.914 -0.251 0.000 2.307 118 V HA -0.243 3.859 4.120 -0.030 0.000 0.245 118 V C 2.458 178.438 176.094 -0.190 0.000 1.045 118 V CA 1.789 63.909 62.300 -0.299 0.000 1.024 118 V CB -0.744 30.804 31.823 -0.458 0.000 0.651 118 V HN 0.265 nan 8.190 nan 0.000 0.449 119 A N -0.668 122.034 122.820 -0.198 0.000 1.902 119 A HA -0.238 4.064 4.320 -0.030 0.000 0.217 119 A C 2.225 179.742 177.584 -0.111 0.000 1.181 119 A CA 2.207 54.136 52.037 -0.180 0.000 0.623 119 A CB -0.458 18.442 19.000 -0.168 0.000 0.818 119 A HN 0.508 nan 8.150 nan 0.000 0.443 120 M N -0.877 118.639 119.600 -0.139 0.000 2.132 120 M HA -0.146 4.316 4.480 -0.030 0.000 0.263 120 M C 2.146 178.521 176.300 0.125 0.000 1.065 120 M CA 1.711 56.960 55.300 -0.084 0.000 1.122 120 M CB -0.345 32.024 32.600 -0.386 0.000 1.365 120 M HN 0.299 nan 8.290 nan 0.000 0.411 121 K N 0.087 120.532 120.400 0.074 0.000 2.097 121 K HA -0.076 4.226 4.320 -0.030 0.000 0.206 121 K C 1.942 178.702 176.600 0.268 0.000 1.049 121 K CA 1.307 57.706 56.287 0.186 0.000 0.933 121 K CB -0.142 32.478 32.500 0.199 0.000 0.717 121 K HN 0.319 nan 8.250 nan 0.000 0.442 122 M N 0.269 119.935 119.600 0.111 0.000 2.080 122 M HA -0.216 4.246 4.480 -0.030 0.000 0.260 122 M C 2.421 178.718 176.300 -0.005 0.000 1.068 122 M CA 1.820 57.046 55.300 -0.123 0.000 1.109 122 M CB -0.368 31.985 32.600 -0.412 0.000 1.342 122 M HN 0.237 nan 8.290 nan 0.000 0.405 123 A N 0.355 123.204 122.820 0.049 0.000 1.877 123 A HA -0.141 4.161 4.320 -0.030 0.000 0.216 123 A C 2.072 179.796 177.584 0.233 0.000 1.186 123 A CA 1.453 53.557 52.037 0.111 0.000 0.620 123 A CB -0.958 18.181 19.000 0.233 0.000 0.822 123 A HN 0.459 nan 8.150 nan 0.000 0.443 124 L N -1.159 120.211 121.223 0.245 0.000 2.017 124 L HA -0.236 4.086 4.340 -0.030 0.000 0.208 124 L C 2.929 179.917 176.870 0.196 0.000 1.073 124 L CA 1.688 56.662 54.840 0.224 0.000 0.745 124 L CB -0.636 41.536 42.059 0.189 0.000 0.894 124 L HN 0.479 nan 8.230 nan 0.000 0.432 125 Q N -1.068 118.837 119.800 0.175 0.000 2.124 125 Q HA -0.254 4.068 4.340 -0.030 0.000 0.202 125 Q C 2.121 178.176 176.000 0.091 0.000 0.977 125 Q CA 1.752 57.641 55.803 0.144 0.000 0.850 125 Q CB -0.173 28.687 28.738 0.205 0.000 0.901 125 Q HN 0.442 nan 8.270 nan 0.000 0.429 126 Y N -0.403 119.839 120.300 -0.097 0.000 2.070 126 Y HA -0.295 4.236 4.550 -0.030 0.000 0.280 126 Y C 1.536 177.266 175.900 -0.284 0.000 1.148 126 Y CA 2.029 59.957 58.100 -0.286 0.000 1.125 126 Y CB -0.639 37.508 38.460 -0.522 0.000 0.975 126 Y HN 0.144 nan 8.280 nan 0.000 0.492 127 W N 0.397 121.722 121.300 0.041 0.000 2.388 127 W HA -0.183 4.459 4.660 -0.031 0.000 0.294 127 W C 2.657 179.122 176.519 -0.090 0.000 1.212 127 W CA 1.013 58.316 57.345 -0.070 0.000 1.271 127 W CB -0.471 28.990 29.460 0.001 0.000 1.126 127 W HN 0.123 nan 8.180 nan 0.000 0.535 128 Q N 1.010 120.900 119.800 0.151 0.000 2.135 128 Q HA -0.193 4.129 4.340 -0.030 0.000 0.204 128 Q C 2.181 178.190 176.000 0.014 0.000 0.981 128 Q CA 2.040 57.889 55.803 0.076 0.000 0.856 128 Q CB -0.478 28.300 28.738 0.067 0.000 0.902 128 Q HN 0.315 nan 8.270 nan 0.000 0.425 129 A N 0.443 123.234 122.820 -0.048 0.000 1.968 129 A HA -0.078 4.224 4.320 -0.030 0.000 0.217 129 A C 1.882 179.390 177.584 -0.127 0.000 1.169 129 A CA 1.048 53.029 52.037 -0.094 0.000 0.638 129 A CB -0.127 18.792 19.000 -0.134 0.000 0.812 129 A HN 0.283 nan 8.150 nan 0.000 0.446 130 K N -1.060 119.236 120.400 -0.173 0.000 2.444 130 K HA 0.201 4.503 4.320 -0.030 0.000 0.193 130 K C 0.881 177.484 176.600 0.005 0.000 1.024 130 K CA 0.415 56.627 56.287 -0.125 0.000 1.077 130 K CB -0.041 32.344 32.500 -0.191 0.000 0.833 130 K HN 0.589 nan 8.250 nan 0.000 0.517 131 G N 2.304 111.118 108.800 0.023 0.000 2.221 131 G HA2 -0.294 3.648 3.960 -0.030 0.000 0.265 131 G HA3 -0.294 3.648 3.960 -0.030 0.000 0.265 131 G C -0.467 174.469 174.900 0.060 0.000 1.041 131 G CA 0.177 45.298 45.100 0.036 0.000 0.807 131 G HN 0.396 nan 8.290 nan 0.000 0.502 132 E N -0.029 120.242 120.200 0.119 0.000 2.151 132 E HA 0.609 4.941 4.350 -0.030 0.000 0.275 132 E C 0.572 177.176 176.600 0.008 0.000 0.936 132 E CA -0.173 56.270 56.400 0.073 0.000 0.777 132 E CB 1.095 30.873 29.700 0.129 0.000 1.108 132 E HN 0.558 nan 8.360 nan 0.000 0.401 133 A N 5.411 128.201 122.820 -0.049 0.000 2.906 133 A HA 0.193 4.495 4.320 -0.030 0.000 0.289 133 A C -0.199 177.285 177.584 -0.167 0.000 1.675 133 A CA 0.055 52.051 52.037 -0.068 0.000 1.372 133 A CB -0.229 18.746 19.000 -0.041 0.000 1.091 133 A HN 0.556 nan 8.150 nan 0.000 0.579 134 R N 1.416 121.795 120.500 -0.202 0.000 2.483 134 R HA 0.394 4.716 4.340 -0.030 0.000 0.303 134 R C -0.449 175.698 176.300 -0.255 0.000 0.987 134 R CA -0.196 55.690 56.100 -0.357 0.000 0.881 134 R CB 1.452 31.311 30.300 -0.736 0.000 1.177 134 R HN 0.768 nan 8.270 nan 0.000 0.451 135 Q N 1.256 120.898 119.800 -0.263 0.000 2.073 135 Q HA 0.209 4.531 4.340 -0.030 0.000 0.215 135 Q C -0.168 175.649 176.000 -0.305 0.000 0.776 135 Q CA -0.296 55.375 55.803 -0.220 0.000 1.008 135 Q CB 1.236 29.921 28.738 -0.089 0.000 1.196 135 Q HN 0.195 nan 8.270 nan 0.000 0.458 136 R N 0.287 120.552 120.500 -0.391 0.000 2.486 136 R HA 0.450 4.771 4.340 -0.030 0.000 0.286 136 R C -0.687 175.271 176.300 -0.571 0.000 0.999 136 R CA -0.205 55.688 56.100 -0.346 0.000 0.993 136 R CB 0.570 30.699 30.300 -0.285 0.000 1.084 136 R HN -0.081 nan 8.270 nan 0.000 0.487 137 F N 1.273 121.119 119.950 -0.173 0.000 2.480 137 F HA 0.370 4.880 4.527 -0.029 0.000 0.329 137 F C 0.129 175.766 175.800 -0.271 0.000 1.091 137 F CA -1.147 56.739 58.000 -0.190 0.000 0.972 137 F CB 1.367 40.260 39.000 -0.178 0.000 1.150 137 F HN 0.158 nan 8.300 nan 0.000 0.467 138 L N 2.751 123.918 121.223 -0.094 0.000 2.296 138 L HA 0.720 5.042 4.340 -0.030 0.000 0.286 138 L C -0.275 176.497 176.870 -0.163 0.000 1.023 138 L CA 0.265 54.988 54.840 -0.197 0.000 0.812 138 L CB 1.287 43.212 42.059 -0.223 0.000 1.223 138 L HN 0.695 nan 8.230 nan 0.000 0.421 139 T N 3.291 117.704 114.554 -0.235 0.000 2.696 139 T HA 0.611 4.943 4.350 -0.030 0.000 0.291 139 T C -1.142 173.555 174.700 -0.005 0.000 1.095 139 T CA -0.396 61.607 62.100 -0.162 0.000 1.026 139 T CB 0.586 69.387 68.868 -0.111 0.000 1.390 139 T HN 0.194 nan 8.240 nan 0.000 0.513 140 F N 1.994 121.997 119.950 0.088 0.000 2.397 140 F HA 0.608 5.117 4.527 -0.031 0.000 0.331 140 F C 1.329 177.229 175.800 0.165 0.000 1.090 140 F CA -1.241 56.792 58.000 0.056 0.000 1.065 140 F CB 0.839 39.785 39.000 -0.091 0.000 1.184 140 F HN 0.427 nan 8.300 nan 0.000 0.499 141 R N 1.468 122.176 120.500 0.348 0.000 2.738 141 R HA 0.050 4.372 4.340 -0.030 0.000 0.268 141 R C 0.633 177.012 176.300 0.131 0.000 1.062 141 R CA 0.090 56.321 56.100 0.219 0.000 1.158 141 R CB 0.121 30.485 30.300 0.107 0.000 1.046 141 R HN 0.716 nan 8.270 nan 0.000 0.493 142 N N -1.275 117.478 118.700 0.088 0.000 2.828 142 N HA -0.145 4.576 4.740 -0.030 0.000 0.248 142 N C 0.062 175.638 175.510 0.109 0.000 1.044 142 N CA 1.141 54.231 53.050 0.067 0.000 0.851 142 N CB -0.792 37.708 38.487 0.022 0.000 1.136 142 N HN 0.816 nan 8.380 nan 0.000 0.572 143 G N -0.280 108.617 108.800 0.161 0.000 2.476 143 G HA2 0.424 4.366 3.960 -0.030 0.000 0.269 143 G HA3 0.424 4.366 3.960 -0.030 0.000 0.269 143 G C -1.049 173.882 174.900 0.052 0.000 1.195 143 G CA -0.084 45.083 45.100 0.111 0.000 0.843 143 G HN 0.262 nan 8.290 nan 0.000 0.545 144 Y N 0.588 120.695 120.300 -0.321 0.000 2.396 144 Y HA 0.453 4.985 4.550 -0.029 0.000 0.332 144 Y C -0.038 175.558 175.900 -0.507 0.000 1.034 144 Y CA -0.915 57.023 58.100 -0.270 0.000 1.057 144 Y CB 1.679 40.064 38.460 -0.125 0.000 1.220 144 Y HN 0.611 nan 8.280 nan 0.000 0.440 145 H N 3.821 122.460 119.070 -0.719 0.000 3.230 145 H HA 0.490 5.029 4.556 -0.030 0.000 0.259 145 H C 0.529 175.512 175.328 -0.575 0.000 1.195 145 H CA 0.389 56.158 56.048 -0.465 0.000 1.112 145 H CB 1.201 30.816 29.762 -0.244 0.000 1.638 145 H HN 0.911 nan 8.280 nan 0.000 0.624 146 G N 0.605 108.784 108.800 -1.035 0.000 2.343 146 G HA2 -0.148 3.793 3.960 -0.030 0.000 0.465 146 G HA3 -0.148 3.793 3.960 -0.030 0.000 0.465 146 G C -0.876 173.884 174.900 -0.233 0.000 1.282 146 G CA -0.327 44.515 45.100 -0.430 0.000 0.996 146 G HN 0.071 nan 8.290 nan 0.000 0.521 147 D N -0.074 120.314 120.400 -0.020 0.000 2.441 147 D HA 0.220 4.842 4.640 -0.030 0.000 0.210 147 D C 1.683 177.966 176.300 -0.027 0.000 1.102 147 D CA 1.189 55.223 54.000 0.056 0.000 0.840 147 D CB 0.586 41.463 40.800 0.129 0.000 0.990 147 D HN 0.758 nan 8.370 nan 0.000 0.505 148 T N -1.747 112.780 114.554 -0.044 0.000 2.828 148 T HA 0.143 4.475 4.350 -0.030 0.000 0.290 148 T C 1.437 176.116 174.700 -0.034 0.000 1.019 148 T CA -0.837 61.237 62.100 -0.044 0.000 1.031 148 T CB 0.743 69.588 68.868 -0.039 0.000 1.001 148 T HN 0.108 nan 8.240 nan 0.000 0.531 149 F N 1.050 120.918 119.950 -0.136 0.000 2.120 149 F HA 0.003 4.511 4.527 -0.031 0.000 0.300 149 F C 2.176 177.913 175.800 -0.105 0.000 1.095 149 F CA 1.470 59.387 58.000 -0.138 0.000 1.249 149 F CB -0.874 38.097 39.000 -0.049 0.000 0.995 149 F HN 0.683 nan 8.300 nan 0.000 0.480 150 G N 0.278 108.892 108.800 -0.311 0.000 2.433 150 G HA2 -0.256 3.686 3.960 -0.030 0.000 0.216 150 G HA3 -0.256 3.686 3.960 -0.030 0.000 0.216 150 G C 1.786 176.570 174.900 -0.194 0.000 1.186 150 G CA 1.031 45.932 45.100 -0.331 0.000 0.779 150 G HN 0.625 nan 8.290 nan 0.000 0.543 151 A N 0.547 123.270 122.820 -0.162 0.000 1.908 151 A HA -0.032 4.270 4.320 -0.030 0.000 0.218 151 A C 2.483 180.037 177.584 -0.050 0.000 1.181 151 A CA 1.970 53.929 52.037 -0.130 0.000 0.627 151 A CB -0.416 18.503 19.000 -0.135 0.000 0.818 151 A HN 0.390 nan 8.150 nan 0.000 0.445 152 M N 0.422 120.011 119.600 -0.019 0.000 2.149 152 M HA -0.164 4.298 4.480 -0.030 0.000 0.261 152 M C 2.351 178.759 176.300 0.179 0.000 1.064 152 M CA 1.781 57.124 55.300 0.073 0.000 1.102 152 M CB -0.410 32.162 32.600 -0.048 0.000 1.369 152 M HN 0.662 nan 8.290 nan 0.000 0.408 153 S N -0.069 115.685 115.700 0.089 0.000 2.507 153 S HA -0.038 4.414 4.470 -0.030 0.000 0.235 153 S C 1.267 176.033 174.600 0.275 0.000 0.988 153 S CA 0.931 59.208 58.200 0.128 0.000 0.944 153 S CB -0.701 62.567 63.200 0.112 0.000 0.762 153 S HN 0.464 nan 8.310 nan 0.000 0.526 154 V N -2.441 117.605 119.914 0.219 0.000 3.276 154 V HA 0.493 4.595 4.120 -0.030 0.000 0.319 154 V C 0.515 176.879 176.094 0.451 0.000 1.427 154 V CA -1.105 61.335 62.300 0.234 0.000 1.102 154 V CB -1.355 30.424 31.823 -0.073 0.000 1.020 154 V HN 0.473 nan 8.190 nan 0.000 0.456 155 C N 1.267 120.835 119.300 0.446 0.000 2.443 155 C HA 0.459 4.901 4.460 -0.030 0.000 0.369 155 C C 0.691 175.819 174.990 0.231 0.000 1.241 155 C CA -0.105 59.100 59.018 0.312 0.000 2.413 155 C CB 0.631 28.510 27.740 0.231 0.000 2.451 155 C HN 0.683 nan 8.230 nan 0.000 0.595 156 D N 2.100 122.559 120.400 0.099 0.000 2.520 156 D HA 0.045 4.667 4.640 -0.030 0.000 0.243 156 D C -1.480 174.532 176.300 -0.480 0.000 1.160 156 D CA -0.498 53.427 54.000 -0.125 0.000 0.877 156 D CB 0.748 41.528 40.800 -0.033 0.000 1.150 156 D HN 0.296 nan 8.370 nan 0.000 0.494 157 P HA -0.102 nan 4.420 nan 0.000 0.220 157 P C 0.357 177.393 177.300 -0.439 0.000 1.148 157 P CA 0.849 63.354 63.100 -0.991 0.000 0.803 157 P CB 0.290 31.606 31.700 -0.639 0.000 0.782 158 D N -1.403 118.829 120.400 -0.280 0.000 2.197 158 D HA -0.045 4.577 4.640 -0.030 0.000 0.212 158 D C 1.680 177.936 176.300 -0.074 0.000 0.963 158 D CA 0.785 54.706 54.000 -0.132 0.000 0.864 158 D CB -0.655 40.086 40.800 -0.098 0.000 1.009 158 D HN 0.080 nan 8.370 nan 0.000 0.479 159 N N 0.855 119.516 118.700 -0.065 0.000 2.106 159 N HA -0.064 4.657 4.740 -0.030 0.000 0.188 159 N C 1.477 177.007 175.510 0.032 0.000 1.029 159 N CA 0.701 53.748 53.050 -0.005 0.000 0.848 159 N CB -0.290 38.206 38.487 0.015 0.000 1.007 159 N HN -0.079 nan 8.380 nan 0.000 0.423 160 S N 0.892 116.618 115.700 0.043 0.000 2.754 160 S HA 0.196 4.648 4.470 -0.030 0.000 0.223 160 S C 0.344 175.115 174.600 0.285 0.000 0.951 160 S CA -0.123 58.192 58.200 0.193 0.000 0.954 160 S CB -0.406 62.961 63.200 0.279 0.000 0.780 160 S HN 0.286 nan 8.310 nan 0.000 0.509 161 M N 0.990 120.672 119.600 0.136 0.000 2.460 161 M HA -0.259 4.203 4.480 -0.030 0.000 0.182 161 M C 0.464 176.901 176.300 0.230 0.000 0.903 161 M CA 0.429 55.802 55.300 0.122 0.000 0.555 161 M CB -1.616 31.035 32.600 0.084 0.000 1.106 161 M HN 0.511 nan 8.290 nan 0.000 0.867 162 H N -0.687 118.465 119.070 0.137 0.000 2.518 162 H HA -0.106 4.431 4.556 -0.031 0.000 0.289 162 H C 2.087 177.456 175.328 0.069 0.000 1.051 162 H CA 1.173 57.350 56.048 0.216 0.000 1.280 162 H CB 0.245 30.099 29.762 0.153 0.000 1.380 162 H HN 0.847 nan 8.280 nan 0.000 0.566 163 S N 0.809 116.559 115.700 0.082 0.000 2.419 163 S HA -0.147 4.305 4.470 -0.030 0.000 0.235 163 S C 2.034 176.536 174.600 -0.162 0.000 1.019 163 S CA 0.709 58.896 58.200 -0.022 0.000 0.982 163 S CB -0.526 62.653 63.200 -0.036 0.000 0.789 163 S HN 0.367 nan 8.310 nan 0.000 0.490 164 L N -1.048 119.937 121.223 -0.396 0.000 2.131 164 L HA -0.017 4.304 4.340 -0.030 0.000 0.210 164 L C 1.804 178.202 176.870 -0.787 0.000 1.092 164 L CA 1.267 55.623 54.840 -0.805 0.000 0.759 164 L CB -0.481 40.715 42.059 -1.437 0.000 0.903 164 L HN 0.522 nan 8.230 nan 0.000 0.435 165 W N -1.382 119.932 121.300 0.024 0.000 2.991 165 W HA 0.255 4.896 4.660 -0.033 0.000 0.391 165 W C 0.637 177.164 176.519 0.014 0.000 1.054 165 W CA -0.837 56.506 57.345 -0.004 0.000 1.856 165 W CB -0.046 29.398 29.460 -0.027 0.000 1.132 165 W HN -0.256 nan 8.180 nan 0.000 0.601 166 K N 1.734 122.211 120.400 0.128 0.000 2.405 166 K HA 0.178 4.480 4.320 -0.030 0.000 0.276 166 K C 1.132 177.791 176.600 0.099 0.000 1.099 166 K CA 1.649 57.999 56.287 0.105 0.000 1.120 166 K CB -0.051 32.485 32.500 0.060 0.000 0.877 166 K HN 0.419 nan 8.250 nan 0.000 0.472 167 G N 3.670 112.529 108.800 0.098 0.000 2.391 167 G HA2 -0.291 3.651 3.960 -0.030 0.000 0.204 167 G HA3 -0.291 3.651 3.960 -0.030 0.000 0.204 167 G C 0.530 175.472 174.900 0.069 0.000 1.012 167 G CA 0.064 45.211 45.100 0.077 0.000 0.651 167 G HN 0.652 nan 8.290 nan 0.000 0.494 168 Y N 1.068 121.346 120.300 -0.035 0.000 2.389 168 Y HA 0.574 5.107 4.550 -0.028 0.000 0.292 168 Y C 1.493 177.237 175.900 -0.261 0.000 1.117 168 Y CA 0.336 58.335 58.100 -0.169 0.000 1.195 168 Y CB 0.239 38.582 38.460 -0.195 0.000 1.076 168 Y HN 0.167 nan 8.280 nan 0.000 0.548 169 L N 3.231 124.456 121.223 0.002 0.000 2.367 169 L HA 0.227 4.549 4.340 -0.030 0.000 0.275 169 L C -2.010 174.901 176.870 0.069 0.000 1.129 169 L CA -2.068 52.785 54.840 0.021 0.000 0.839 169 L CB 0.274 42.326 42.059 -0.011 0.000 1.133 169 L HN 0.055 nan 8.230 nan 0.000 0.453 170 P HA -0.003 nan 4.420 nan 0.000 0.269 170 P C -0.675 176.707 177.300 0.137 0.000 1.209 170 P CA -0.196 62.984 63.100 0.132 0.000 0.776 170 P CB 0.488 32.291 31.700 0.173 0.000 0.876 171 E N 2.740 123.011 120.200 0.118 0.000 2.044 171 E HA 0.102 4.434 4.350 -0.030 0.000 0.282 171 E C -0.380 176.295 176.600 0.125 0.000 1.031 171 E CA -0.488 56.003 56.400 0.151 0.000 0.824 171 E CB 0.070 29.840 29.700 0.117 0.000 1.076 171 E HN 0.303 nan 8.360 nan 0.000 0.395 172 N N 3.286 122.094 118.700 0.179 0.000 2.478 172 N HA 0.382 5.104 4.740 -0.030 0.000 0.275 172 N C -0.544 174.873 175.510 -0.154 0.000 1.221 172 N CA -0.423 52.612 53.050 -0.026 0.000 0.979 172 N CB 0.874 39.300 38.487 -0.101 0.000 1.202 172 N HN 0.423 nan 8.380 nan 0.000 0.564 173 L N 1.155 122.155 121.223 -0.373 0.000 2.275 173 L HA 0.436 4.758 4.340 -0.030 0.000 0.288 173 L C -0.787 175.796 176.870 -0.478 0.000 1.046 173 L CA -0.420 54.229 54.840 -0.319 0.000 0.805 173 L CB 0.277 42.129 42.059 -0.345 0.000 1.193 173 L HN 0.295 nan 8.230 nan 0.000 0.426 174 F N 2.317 122.276 119.950 0.016 0.000 2.366 174 F HA 0.556 5.065 4.527 -0.030 0.000 0.366 174 F C 0.686 176.537 175.800 0.085 0.000 1.096 174 F CA -0.585 57.456 58.000 0.067 0.000 1.060 174 F CB 1.283 40.328 39.000 0.075 0.000 1.282 174 F HN 0.482 nan 8.300 nan 0.000 0.450 175 A N 4.584 127.549 122.820 0.243 0.000 2.332 175 A HA 0.643 4.945 4.320 -0.030 0.000 0.258 175 A C -2.429 175.323 177.584 0.280 0.000 1.087 175 A CA -1.580 50.627 52.037 0.283 0.000 0.802 175 A CB -0.050 19.214 19.000 0.440 0.000 1.042 175 A HN 0.415 nan 8.150 nan 0.000 0.489 176 P HA 0.191 nan 4.420 nan 0.000 0.266 176 P C -0.194 177.049 177.300 -0.095 0.000 1.193 176 P CA 0.475 63.618 63.100 0.072 0.000 0.770 176 P CB 0.378 32.121 31.700 0.072 0.000 0.836 177 A N 5.068 127.794 122.820 -0.157 0.000 2.498 177 A HA 0.289 4.591 4.320 -0.030 0.000 0.239 177 A C -1.962 175.268 177.584 -0.591 0.000 1.068 177 A CA -0.944 50.866 52.037 -0.377 0.000 0.766 177 A CB -1.301 17.577 19.000 -0.202 0.000 1.003 177 A HN 0.405 nan 8.150 nan 0.000 0.497 178 P HA 0.039 nan 4.420 nan 0.000 0.263 178 P C 0.172 177.272 177.300 -0.334 0.000 1.195 178 P CA 0.207 62.671 63.100 -1.059 0.000 0.762 178 P CB 0.661 31.250 31.700 -1.851 0.000 0.799 179 Q N 0.856 120.624 119.800 -0.054 0.000 2.259 179 Q HA 0.063 4.385 4.340 -0.030 0.000 0.201 179 Q C 0.328 176.376 176.000 0.080 0.000 0.938 179 Q CA 0.742 56.545 55.803 -0.000 0.000 0.872 179 Q CB -0.061 28.669 28.738 -0.015 0.000 0.971 179 Q HN 0.431 nan 8.270 nan 0.000 0.494 180 S N 1.854 117.659 115.700 0.175 0.000 2.525 180 S HA 0.124 4.575 4.470 -0.030 0.000 0.285 180 S C 0.199 174.996 174.600 0.330 0.000 1.283 180 S CA 0.100 58.437 58.200 0.228 0.000 1.072 180 S CB 0.514 63.875 63.200 0.269 0.000 0.867 180 S HN 0.137 nan 8.310 nan 0.000 0.492 181 R N 1.390 122.037 120.500 0.246 0.000 2.528 181 R HA 0.371 4.693 4.340 -0.030 0.000 0.271 181 R C 0.554 176.965 176.300 0.184 0.000 1.056 181 R CA -0.819 55.395 56.100 0.190 0.000 1.117 181 R CB 0.416 30.778 30.300 0.103 0.000 1.085 181 R HN 0.539 nan 8.270 nan 0.000 0.530 185 E N -0.355 119.980 120.200 0.224 0.000 2.222 185 E HA 0.328 4.660 4.350 -0.030 0.000 0.267 185 E C -0.901 175.804 176.600 0.175 0.000 0.963 185 E CA -0.863 55.666 56.400 0.215 0.000 0.837 185 E CB 2.482 32.249 29.700 0.113 0.000 1.183 185 E HN 0.508 nan 8.360 nan 0.000 0.403 186 W N 3.139 124.336 121.300 -0.171 0.000 2.338 186 W HA 0.209 4.850 4.660 -0.031 0.000 0.307 186 W C -1.057 175.360 176.519 -0.171 0.000 1.167 186 W CA -0.265 56.886 57.345 -0.323 0.000 1.208 186 W CB 1.161 30.276 29.460 -0.575 0.000 1.228 186 W HN 0.479 nan 8.180 nan 0.000 0.499 187 D N 4.234 124.138 120.400 -0.826 0.000 2.308 187 D HA 0.064 4.686 4.640 -0.030 0.000 0.242 187 D C 0.685 176.357 176.300 -1.046 0.000 1.059 187 D CA -0.180 53.417 54.000 -0.672 0.000 0.830 187 D CB 1.776 42.347 40.800 -0.381 0.000 1.161 187 D HN 0.496 nan 8.370 nan 0.000 0.494 188 E N 2.764 122.587 120.200 -0.629 0.000 2.204 188 E HA -0.092 4.239 4.350 -0.030 0.000 0.194 188 E C 1.703 178.109 176.600 -0.324 0.000 0.989 188 E CA 0.925 57.078 56.400 -0.413 0.000 0.824 188 E CB 0.139 29.780 29.700 -0.099 0.000 0.756 188 E HN 0.422 nan 8.360 nan 0.000 0.477 189 R N 0.184 120.520 120.500 -0.273 0.000 2.170 189 R HA -0.181 4.141 4.340 -0.030 0.000 0.242 189 R C 1.584 177.788 176.300 -0.161 0.000 1.145 189 R CA 1.536 57.536 56.100 -0.166 0.000 0.984 189 R CB -0.186 30.031 30.300 -0.138 0.000 0.869 189 R HN 0.200 nan 8.270 nan 0.000 0.455 190 D N -0.279 119.939 120.400 -0.303 0.000 2.178 190 D HA -0.144 4.478 4.640 -0.030 0.000 0.201 190 D C 1.607 177.923 176.300 0.026 0.000 0.980 190 D CA 1.038 54.935 54.000 -0.172 0.000 0.842 190 D CB 0.128 40.706 40.800 -0.370 0.000 0.948 190 D HN 0.150 nan 8.370 nan 0.000 0.472 191 M N -0.170 119.339 119.600 -0.151 0.000 2.492 191 M HA -0.062 4.400 4.480 -0.030 0.000 0.262 191 M C 2.035 178.460 176.300 0.209 0.000 1.090 191 M CA 0.254 55.567 55.300 0.021 0.000 1.110 191 M CB -0.069 32.496 32.600 -0.058 0.000 1.407 191 M HN -0.041 nan 8.290 nan 0.000 0.470 192 V N 0.439 120.426 119.914 0.121 0.000 2.278 192 V HA -0.262 3.839 4.120 -0.030 0.000 0.251 192 V C 2.607 178.808 176.094 0.179 0.000 1.062 192 V CA 2.338 64.712 62.300 0.123 0.000 1.038 192 V CB -1.810 30.051 31.823 0.064 0.000 0.646 192 V HN 0.565 nan 8.190 nan 0.000 0.447 193 G N -1.323 107.606 108.800 0.214 0.000 2.421 193 G HA2 -0.295 3.647 3.960 -0.030 0.000 0.216 193 G HA3 -0.295 3.647 3.960 -0.030 0.000 0.216 193 G C 1.562 176.628 174.900 0.277 0.000 1.171 193 G CA 0.962 46.191 45.100 0.216 0.000 0.775 193 G HN 0.477 nan 8.290 nan 0.000 0.543 194 F N 2.347 122.458 119.950 0.269 0.000 2.102 194 F HA 0.048 4.557 4.527 -0.031 0.000 0.298 194 F C 2.842 178.770 175.800 0.212 0.000 1.105 194 F CA 1.479 59.657 58.000 0.297 0.000 1.239 194 F CB -0.234 39.080 39.000 0.523 0.000 0.991 194 F HN 0.228 nan 8.300 nan 0.000 0.474 195 A N 0.468 123.542 122.820 0.423 0.000 1.908 195 A HA -0.249 4.053 4.320 -0.030 0.000 0.218 195 A C 2.315 179.966 177.584 0.113 0.000 1.181 195 A CA 1.869 54.059 52.037 0.255 0.000 0.627 195 A CB -0.958 18.172 19.000 0.217 0.000 0.818 195 A HN 0.478 nan 8.150 nan 0.000 0.445 196 R N -0.416 120.149 120.500 0.109 0.000 2.096 196 R HA -0.148 4.173 4.340 -0.030 0.000 0.240 196 R C 1.990 178.322 176.300 0.053 0.000 1.139 196 R CA 1.987 58.131 56.100 0.073 0.000 0.952 196 R CB -0.462 29.888 30.300 0.083 0.000 0.854 196 R HN 0.528 nan 8.270 nan 0.000 0.436 197 L N -0.181 121.063 121.223 0.035 0.000 2.093 197 L HA -0.154 4.167 4.340 -0.030 0.000 0.208 197 L C 2.602 179.481 176.870 0.015 0.000 1.085 197 L CA 0.901 55.775 54.840 0.057 0.000 0.755 197 L CB -0.311 41.713 42.059 -0.058 0.000 0.904 197 L HN 0.323 nan 8.230 nan 0.000 0.435 198 M N 0.191 119.720 119.600 -0.119 0.000 2.117 198 M HA -0.135 4.327 4.480 -0.030 0.000 0.262 198 M C 2.258 178.556 176.300 -0.003 0.000 1.065 198 M CA 2.079 57.322 55.300 -0.095 0.000 1.114 198 M CB -0.491 32.060 32.600 -0.081 0.000 1.361 198 M HN 0.163 nan 8.290 nan 0.000 0.408 199 A N -0.486 122.339 122.820 0.009 0.000 1.898 199 A HA 0.122 4.424 4.320 -0.030 0.000 0.216 199 A C 2.303 179.868 177.584 -0.033 0.000 1.181 199 A CA 1.876 53.914 52.037 0.002 0.000 0.620 199 A CB -1.307 17.697 19.000 0.007 0.000 0.819 199 A HN 0.631 nan 8.150 nan 0.000 0.442 200 A N -2.203 120.572 122.820 -0.075 0.000 2.067 200 A HA 0.003 4.304 4.320 -0.030 0.000 0.217 200 A C 1.653 179.025 177.584 -0.353 0.000 1.156 200 A CA 1.178 53.071 52.037 -0.242 0.000 0.683 200 A CB -0.387 18.417 19.000 -0.327 0.000 0.808 200 A HN 0.649 nan 8.150 nan 0.000 0.455 201 H N -1.350 117.749 119.070 0.049 0.000 3.078 201 H HA 0.083 4.621 4.556 -0.030 0.000 0.263 201 H C 1.745 177.022 175.328 -0.085 0.000 1.177 201 H CA 0.447 56.494 56.048 -0.001 0.000 1.128 201 H CB 0.147 29.846 29.762 -0.106 0.000 1.623 201 H HN 0.684 nan 8.280 nan 0.000 0.592 202 R N 1.735 122.286 120.500 0.085 0.000 2.170 202 R HA -0.166 4.156 4.340 -0.030 0.000 0.242 202 R C 1.542 177.814 176.300 -0.047 0.000 1.145 202 R CA 1.783 57.884 56.100 0.003 0.000 0.984 202 R CB -0.860 29.454 30.300 0.024 0.000 0.869 202 R HN 0.424 nan 8.270 nan 0.000 0.455 203 H N 1.206 120.207 119.070 -0.115 0.000 2.529 203 H HA 0.014 4.552 4.556 -0.030 0.000 0.277 203 H C 0.794 176.003 175.328 -0.198 0.000 0.999 203 H CA 1.269 57.228 56.048 -0.148 0.000 1.256 203 H CB -0.036 29.660 29.762 -0.110 0.000 1.402 203 H HN 0.741 nan 8.280 nan 0.000 0.566 204 E N 0.738 120.466 120.200 -0.787 0.000 2.601 204 E HA 0.234 4.566 4.350 -0.030 0.000 0.219 204 E C -0.012 176.300 176.600 -0.480 0.000 0.964 204 E CA -0.344 55.674 56.400 -0.637 0.000 1.050 204 E CB 0.267 29.548 29.700 -0.698 0.000 1.068 204 E HN 0.226 nan 8.360 nan 0.000 0.496 205 I N 2.118 122.429 120.570 -0.432 0.000 2.396 205 I HA 0.152 4.304 4.170 -0.030 0.000 0.289 205 I C 1.165 176.996 176.117 -0.475 0.000 1.056 205 I CA -0.267 60.796 61.300 -0.395 0.000 1.365 205 I CB 1.538 39.377 38.000 -0.268 0.000 1.407 205 I HN 0.181 nan 8.210 nan 0.000 0.509 206 A N 5.721 128.227 122.820 -0.524 0.000 1.898 206 A HA 0.455 4.757 4.320 -0.030 0.000 0.214 206 A C 1.015 178.587 177.584 -0.020 0.000 1.183 206 A CA 1.256 53.080 52.037 -0.355 0.000 0.622 206 A CB 0.044 18.812 19.000 -0.388 0.000 0.824 206 A HN 0.775 nan 8.150 nan 0.000 0.444 207 A N -2.041 120.660 122.820 -0.199 0.000 2.612 207 A HA 0.566 4.868 4.320 -0.030 0.000 0.293 207 A C -1.190 176.423 177.584 0.048 0.000 1.075 207 A CA -0.381 51.677 52.037 0.035 0.000 0.680 207 A CB 0.800 19.915 19.000 0.191 0.000 1.279 207 A HN 0.425 nan 8.150 nan 0.000 0.411 208 V N 1.908 121.858 119.914 0.059 0.000 2.439 208 V HA 0.540 4.642 4.120 -0.030 0.000 0.282 208 V C -0.208 175.894 176.094 0.014 0.000 1.039 208 V CA -0.210 62.114 62.300 0.039 0.000 0.913 208 V CB 1.257 33.130 31.823 0.084 0.000 0.983 208 V HN 0.724 nan 8.190 nan 0.000 0.460 209 I N 7.275 127.818 120.570 -0.045 0.000 2.466 209 I HA 0.713 4.865 4.170 -0.030 0.000 0.289 209 I C -0.845 175.205 176.117 -0.112 0.000 1.026 209 I CA -0.549 60.677 61.300 -0.124 0.000 1.078 209 I CB 1.202 39.036 38.000 -0.276 0.000 1.249 209 I HN 0.747 nan 8.210 nan 0.000 0.429 210 I N 2.642 123.198 120.570 -0.023 0.000 3.006 210 I HA 0.529 4.681 4.170 -0.030 0.000 0.306 210 I C -1.363 174.916 176.117 0.270 0.000 1.250 210 I CA -0.902 60.467 61.300 0.116 0.000 0.996 210 I CB 2.282 40.238 38.000 -0.073 0.000 1.261 210 I HN 0.468 nan 8.210 nan 0.000 0.442 211 E N 4.358 124.769 120.200 0.352 0.000 2.194 211 E HA 0.333 4.665 4.350 -0.030 0.000 0.284 211 E C -2.416 174.372 176.600 0.314 0.000 1.035 211 E CA -1.732 54.841 56.400 0.289 0.000 0.836 211 E CB 0.882 30.720 29.700 0.229 0.000 1.070 211 E HN 0.379 nan 8.360 nan 0.000 0.401 212 P HA 0.033 nan 4.420 nan 0.000 0.282 212 P C 0.608 177.879 177.300 -0.049 0.000 1.262 212 P CA -0.030 63.172 63.100 0.170 0.000 0.773 212 P CB 0.811 32.591 31.700 0.133 0.000 0.879 213 I N 0.287 120.567 120.570 -0.483 0.000 4.300 213 I HA -0.262 3.890 4.170 -0.030 0.000 0.079 213 I C 0.292 176.009 176.117 -0.666 0.000 0.562 213 I CA 1.403 62.207 61.300 -0.828 0.000 1.126 213 I CB -1.940 35.835 38.000 -0.375 0.000 1.002 213 I HN 0.179 nan 8.210 nan 0.000 0.174 214 V N 3.301 123.068 119.914 -0.245 0.000 2.444 214 V HA 0.375 4.477 4.120 -0.030 0.000 0.294 214 V C 0.233 176.358 176.094 0.052 0.000 1.022 214 V CA -0.561 61.681 62.300 -0.096 0.000 0.850 214 V CB 1.753 33.518 31.823 -0.097 0.000 0.992 214 V HN 0.214 nan 8.190 nan 0.000 0.426 215 Q N 2.927 122.789 119.800 0.104 0.000 2.377 215 Q HA 0.401 4.723 4.340 -0.030 0.000 0.249 215 Q C 1.017 177.049 176.000 0.053 0.000 1.005 215 Q CA 0.012 55.890 55.803 0.126 0.000 0.912 215 Q CB 1.949 30.775 28.738 0.147 0.000 1.223 215 Q HN 0.942 nan 8.270 nan 0.000 0.459 216 G N 1.795 110.643 108.800 0.080 0.000 2.670 216 G HA2 -0.127 3.814 3.960 -0.030 0.000 0.215 216 G HA3 -0.127 3.814 3.960 -0.030 0.000 0.215 216 G C 1.138 176.119 174.900 0.136 0.000 1.359 216 G CA 0.668 45.801 45.100 0.055 0.000 0.897 216 G HN 0.652 nan 8.290 nan 0.000 0.552 217 A N 0.276 123.221 122.820 0.207 0.000 2.076 217 A HA 0.172 4.474 4.320 -0.030 0.000 0.220 217 A C 2.403 180.008 177.584 0.035 0.000 1.160 217 A CA 1.957 53.996 52.037 0.003 0.000 0.653 217 A CB -0.733 17.885 19.000 -0.637 0.000 0.801 217 A HN 0.717 nan 8.150 nan 0.000 0.455 218 G N -2.064 106.778 108.800 0.070 0.000 2.920 218 G HA2 0.372 4.314 3.960 -0.030 0.000 0.208 218 G HA3 0.372 4.314 3.960 -0.030 0.000 0.208 218 G C 0.846 175.783 174.900 0.063 0.000 1.159 218 G CA 0.718 45.864 45.100 0.078 0.000 0.784 218 G HN 1.516 nan 8.290 nan 0.000 0.535 219 G N -0.852 107.980 108.800 0.053 0.000 2.834 219 G HA2 -0.095 3.847 3.960 -0.030 0.000 0.217 219 G HA3 -0.095 3.847 3.960 -0.030 0.000 0.217 219 G C 0.562 175.417 174.900 -0.075 0.000 0.974 219 G CA -0.074 45.016 45.100 -0.018 0.000 0.826 219 G HN 0.278 nan 8.290 nan 0.000 0.584 220 M N 0.163 119.707 119.600 -0.092 0.000 2.249 220 M HA -0.149 4.313 4.480 -0.030 0.000 0.198 220 M C 0.435 176.679 176.300 -0.093 0.000 0.394 220 M CA 0.981 56.185 55.300 -0.160 0.000 0.427 220 M CB -1.794 30.644 32.600 -0.270 0.000 1.307 220 M HN 0.605 nan 8.290 nan 0.000 0.924 221 R N 0.055 120.532 120.500 -0.037 0.000 2.404 221 R HA 0.714 5.035 4.340 -0.030 0.000 0.291 221 R C 0.188 176.494 176.300 0.010 0.000 1.025 221 R CA -0.330 55.770 56.100 0.000 0.000 0.991 221 R CB 1.005 31.323 30.300 0.030 0.000 1.053 221 R HN 0.362 nan 8.270 nan 0.000 0.479 222 M N 4.035 123.637 119.600 0.003 0.000 2.046 222 M HA 0.287 4.749 4.480 -0.030 0.000 0.309 222 M C -1.218 175.092 176.300 0.018 0.000 0.935 222 M CA -0.807 54.458 55.300 -0.059 0.000 0.915 222 M CB 1.121 33.670 32.600 -0.083 0.000 1.474 222 M HN 0.547 nan 8.290 nan 0.000 0.415 223 Y N -0.931 119.370 120.300 0.000 0.000 2.631 223 Y HA 0.594 5.126 4.550 -0.031 0.000 0.328 223 Y C -0.113 175.889 175.900 0.170 0.000 1.118 223 Y CA -1.299 56.849 58.100 0.082 0.000 1.206 223 Y CB 0.566 39.035 38.460 0.015 0.000 1.337 223 Y HN 0.467 nan 8.280 nan 0.000 0.515 224 H N 2.660 122.035 119.070 0.509 0.000 2.803 224 H HA 0.166 4.704 4.556 -0.030 0.000 0.330 224 H C -1.928 173.647 175.328 0.412 0.000 1.057 224 H CA -2.019 54.268 56.048 0.398 0.000 1.458 224 H CB 1.754 31.817 29.762 0.501 0.000 1.470 224 H HN 0.505 nan 8.280 nan 0.000 0.560 225 P HA -0.148 nan 4.420 nan 0.000 0.221 225 P C 1.262 178.727 177.300 0.275 0.000 1.145 225 P CA 1.007 64.243 63.100 0.226 0.000 0.795 225 P CB 0.374 32.115 31.700 0.068 0.000 0.775 226 E N -1.015 119.385 120.200 0.332 0.000 2.171 226 E HA -0.214 4.117 4.350 -0.030 0.000 0.197 226 E C 1.645 178.056 176.600 -0.314 0.000 0.997 226 E CA 1.399 57.644 56.400 -0.259 0.000 0.810 226 E CB -1.016 28.086 29.700 -0.997 0.000 0.738 226 E HN 0.278 nan 8.360 nan 0.000 0.467 227 W N 0.281 121.594 121.300 0.022 0.000 2.318 227 W HA -0.172 4.471 4.660 -0.029 0.000 0.313 227 W C 2.088 178.668 176.519 0.101 0.000 1.221 227 W CA 1.345 58.788 57.345 0.164 0.000 1.266 227 W CB -0.277 29.420 29.460 0.395 0.000 1.150 227 W HN 0.129 nan 8.180 nan 0.000 0.496 228 L N -0.127 121.347 121.223 0.419 0.000 2.056 228 L HA -0.205 4.117 4.340 -0.030 0.000 0.207 228 L C 2.324 179.263 176.870 0.116 0.000 1.078 228 L CA 1.315 56.312 54.840 0.261 0.000 0.749 228 L CB -0.872 41.328 42.059 0.236 0.000 0.901 228 L HN -0.040 nan 8.230 nan 0.000 0.433 229 K N -0.336 120.093 120.400 0.047 0.000 2.009 229 K HA -0.160 4.142 4.320 -0.030 0.000 0.210 229 K C 2.345 178.914 176.600 -0.051 0.000 1.049 229 K CA 1.173 57.444 56.287 -0.027 0.000 0.929 229 K CB -0.134 32.311 32.500 -0.092 0.000 0.714 229 K HN 0.156 nan 8.250 nan 0.000 0.440 230 R N 0.812 121.245 120.500 -0.112 0.000 2.081 230 R HA -0.051 4.271 4.340 -0.030 0.000 0.235 230 R C 2.320 178.608 176.300 -0.020 0.000 1.131 230 R CA 1.183 57.218 56.100 -0.109 0.000 0.960 230 R CB -0.604 29.563 30.300 -0.222 0.000 0.856 230 R HN 0.293 nan 8.270 nan 0.000 0.436 231 I N 0.356 120.934 120.570 0.014 0.000 2.226 231 I HA -0.279 3.872 4.170 -0.030 0.000 0.245 231 I C 2.657 178.817 176.117 0.072 0.000 1.100 231 I CA 1.126 62.448 61.300 0.037 0.000 1.374 231 I CB -0.216 37.802 38.000 0.031 0.000 1.057 231 I HN 0.035 nan 8.210 nan 0.000 0.413 232 R N 1.547 122.080 120.500 0.054 0.000 2.081 232 R HA -0.185 4.137 4.340 -0.030 0.000 0.235 232 R C 2.062 178.388 176.300 0.043 0.000 1.131 232 R CA 1.691 57.818 56.100 0.045 0.000 0.960 232 R CB -0.217 30.102 30.300 0.032 0.000 0.856 232 R HN 0.025 nan 8.270 nan 0.000 0.436 233 K N 0.198 120.617 120.400 0.031 0.000 2.026 233 K HA 0.000 4.302 4.320 -0.030 0.000 0.208 233 K C 1.970 178.603 176.600 0.057 0.000 1.048 233 K CA 1.685 57.989 56.287 0.030 0.000 0.929 233 K CB -0.390 32.114 32.500 0.007 0.000 0.713 233 K HN 0.225 nan 8.250 nan 0.000 0.439 234 I N -0.058 120.562 120.570 0.084 0.000 2.226 234 I HA -0.366 3.786 4.170 -0.030 0.000 0.245 234 I C 2.085 178.276 176.117 0.124 0.000 1.100 234 I CA 1.009 62.386 61.300 0.129 0.000 1.374 234 I CB -0.261 37.874 38.000 0.226 0.000 1.057 234 I HN 0.136 nan 8.210 nan 0.000 0.413 235 C N 0.529 119.902 119.300 0.122 0.000 2.429 235 C HA -0.174 4.268 4.460 -0.030 0.000 0.277 235 C C 2.464 177.508 174.990 0.089 0.000 1.262 235 C CA 0.816 59.898 59.018 0.107 0.000 1.733 235 C CB -1.026 26.770 27.740 0.095 0.000 2.010 235 C HN 0.517 nan 8.230 nan 0.000 0.483 236 D N 0.138 120.580 120.400 0.071 0.000 2.123 236 D HA -0.151 4.471 4.640 -0.030 0.000 0.196 236 D C 2.311 178.650 176.300 0.065 0.000 0.992 236 D CA 1.203 55.239 54.000 0.060 0.000 0.833 236 D CB -0.482 40.344 40.800 0.042 0.000 0.954 236 D HN 0.559 nan 8.370 nan 0.000 0.455 237 R N 0.718 121.256 120.500 0.063 0.000 2.090 237 R HA -0.067 4.255 4.340 -0.030 0.000 0.228 237 R C 1.398 177.735 176.300 0.063 0.000 1.110 237 R CA 1.063 57.198 56.100 0.058 0.000 0.973 237 R CB 0.139 30.472 30.300 0.054 0.000 0.869 237 R HN 0.004 nan 8.270 nan 0.000 0.440 238 E N -0.408 119.834 120.200 0.070 0.000 2.442 238 E HA 0.059 4.391 4.350 -0.030 0.000 0.195 238 E C 0.867 177.513 176.600 0.076 0.000 1.030 238 E CA 0.797 57.232 56.400 0.059 0.000 0.869 238 E CB 0.633 30.361 29.700 0.048 0.000 0.857 238 E HN 0.645 nan 8.360 nan 0.000 0.505 239 G N 1.938 110.809 108.800 0.119 0.000 2.147 239 G HA2 -0.284 3.657 3.960 -0.030 0.000 0.244 239 G HA3 -0.284 3.657 3.960 -0.030 0.000 0.244 239 G C 0.263 175.355 174.900 0.319 0.000 1.005 239 G CA 0.236 45.461 45.100 0.208 0.000 0.713 239 G HN 0.240 nan 8.290 nan 0.000 0.515 240 I N 0.429 121.123 120.570 0.206 0.000 2.499 240 I HA 0.414 4.566 4.170 -0.030 0.000 0.296 240 I C 1.137 177.374 176.117 0.199 0.000 0.992 240 I CA -0.981 60.455 61.300 0.226 0.000 1.297 240 I CB 1.164 39.214 38.000 0.083 0.000 1.410 240 I HN -0.040 nan 8.210 nan 0.000 0.507 241 L N 5.450 126.804 121.223 0.218 0.000 2.397 241 L HA 0.265 4.587 4.340 -0.030 0.000 0.271 241 L C -0.451 176.443 176.870 0.040 0.000 1.148 241 L CA -0.446 54.422 54.840 0.047 0.000 0.825 241 L CB 0.888 42.919 42.059 -0.046 0.000 1.117 241 L HN 0.377 nan 8.230 nan 0.000 0.456 242 L N 4.566 125.788 121.223 -0.002 0.000 2.305 242 L HA 0.524 4.846 4.340 -0.030 0.000 0.284 242 L C -0.548 176.305 176.870 -0.029 0.000 1.013 242 L CA 0.072 54.914 54.840 0.004 0.000 0.819 242 L CB 1.145 43.212 42.059 0.013 0.000 1.227 242 L HN 0.336 nan 8.230 nan 0.000 0.417 243 I N 5.295 125.849 120.570 -0.026 0.000 2.321 243 I HA 0.568 4.720 4.170 -0.030 0.000 0.291 243 I C 0.064 176.154 176.117 -0.046 0.000 0.998 243 I CA -0.498 60.767 61.300 -0.058 0.000 1.227 243 I CB 1.659 39.611 38.000 -0.080 0.000 1.368 243 I HN 0.777 nan 8.210 nan 0.000 0.466 244 A N 4.804 127.600 122.820 -0.040 0.000 2.258 244 A HA 0.338 4.639 4.320 -0.030 0.000 0.316 244 A C -0.558 177.030 177.584 0.008 0.000 1.279 244 A CA -0.506 51.531 52.037 0.001 0.000 0.876 244 A CB 0.471 19.468 19.000 -0.004 0.000 1.170 244 A HN 0.663 nan 8.150 nan 0.000 0.520 245 D N 2.653 123.097 120.400 0.072 0.000 2.393 245 D HA 0.136 4.758 4.640 -0.030 0.000 0.232 245 D C 0.193 176.571 176.300 0.129 0.000 1.192 245 D CA 0.171 54.239 54.000 0.113 0.000 0.882 245 D CB 0.546 41.504 40.800 0.263 0.000 1.038 245 D HN 0.573 nan 8.370 nan 0.000 0.499 246 E N 3.550 123.801 120.200 0.086 0.000 2.496 246 E HA 0.103 4.435 4.350 -0.030 0.000 0.202 246 E C 1.505 178.185 176.600 0.134 0.000 1.021 246 E CA -0.212 56.249 56.400 0.102 0.000 1.015 246 E CB 0.561 30.302 29.700 0.068 0.000 1.102 246 E HN 0.605 nan 8.360 nan 0.000 0.452 247 I N 0.900 121.564 120.570 0.156 0.000 2.361 247 I HA -0.259 3.892 4.170 -0.030 0.000 0.251 247 I C 2.307 178.570 176.117 0.243 0.000 1.133 247 I CA 1.298 62.710 61.300 0.188 0.000 1.413 247 I CB 0.045 38.140 38.000 0.159 0.000 1.073 247 I HN 0.127 nan 8.210 nan 0.000 0.424 248 A N -0.019 122.963 122.820 0.269 0.000 1.973 248 A HA -0.065 4.237 4.320 -0.030 0.000 0.210 248 A C 2.309 180.040 177.584 0.245 0.000 1.200 248 A CA 1.223 53.480 52.037 0.366 0.000 0.707 248 A CB -0.741 18.551 19.000 0.486 0.000 0.862 248 A HN 0.419 nan 8.150 nan 0.000 0.461 249 T N -2.282 112.372 114.554 0.167 0.000 3.067 249 T HA 0.288 4.620 4.350 -0.030 0.000 0.261 249 T C 1.128 175.867 174.700 0.065 0.000 1.110 249 T CA 0.514 62.676 62.100 0.104 0.000 1.113 249 T CB -0.459 68.462 68.868 0.089 0.000 0.917 249 T HN 0.415 nan 8.240 nan 0.000 0.499 250 G N 0.370 109.207 108.800 0.062 0.000 2.569 250 G HA2 0.407 4.349 3.960 -0.030 0.000 0.249 250 G HA3 0.407 4.349 3.960 -0.030 0.000 0.249 250 G C -0.341 174.421 174.900 -0.229 0.000 1.216 250 G CA -0.785 44.233 45.100 -0.137 0.000 0.845 250 G HN 0.325 nan 8.290 nan 0.000 0.568 251 F N -0.750 118.960 119.950 -0.400 0.000 3.056 251 F HA -0.193 4.316 4.527 -0.031 0.000 0.301 251 F C 1.736 177.230 175.800 -0.509 0.000 0.907 251 F CA 1.431 59.130 58.000 -0.501 0.000 1.113 251 F CB -1.509 37.341 39.000 -0.250 0.000 1.123 251 F HN 1.682 nan 8.300 nan 0.000 0.661 252 G N -1.182 107.270 108.800 -0.581 0.000 2.234 252 G HA2 -0.417 3.525 3.960 -0.030 0.000 0.235 252 G HA3 -0.417 3.525 3.960 -0.030 0.000 0.235 252 G C 0.957 175.747 174.900 -0.183 0.000 0.997 252 G CA 0.570 45.255 45.100 -0.693 0.000 0.623 252 G HN 0.595 nan 8.290 nan 0.000 0.514 253 R N 1.460 121.979 120.500 0.033 0.000 2.133 253 R HA -0.103 4.219 4.340 -0.030 0.000 0.247 253 R C 2.683 179.012 176.300 0.047 0.000 1.151 253 R CA 3.109 59.282 56.100 0.121 0.000 0.971 253 R CB -0.948 29.440 30.300 0.147 0.000 0.866 253 R HN 0.813 nan 8.270 nan 0.000 0.447 254 T N -4.194 110.394 114.554 0.057 0.000 3.107 254 T HA 0.313 4.645 4.350 -0.030 0.000 0.249 254 T C 1.204 176.015 174.700 0.185 0.000 1.096 254 T CA 0.427 62.591 62.100 0.106 0.000 1.012 254 T CB 0.462 69.419 68.868 0.149 0.000 0.977 254 T HN 0.431 nan 8.240 nan 0.000 0.527 255 G N 0.641 109.530 108.800 0.148 0.000 2.218 255 G HA2 -0.154 3.787 3.960 -0.030 0.000 0.216 255 G HA3 -0.154 3.787 3.960 -0.030 0.000 0.216 255 G C -0.112 174.928 174.900 0.232 0.000 0.994 255 G CA -0.178 45.031 45.100 0.180 0.000 0.637 255 G HN 0.660 nan 8.290 nan 0.000 0.505 256 K N -0.553 119.928 120.400 0.136 0.000 2.395 256 K HA 0.653 4.954 4.320 -0.030 0.000 0.247 256 K C 0.935 177.503 176.600 -0.054 0.000 0.973 256 K CA -0.915 55.420 56.287 0.081 0.000 0.828 256 K CB 2.211 34.537 32.500 -0.290 0.000 1.272 256 K HN 0.029 nan 8.250 nan 0.000 0.439 257 L N 1.336 122.514 121.223 -0.075 0.000 2.013 257 L HA -0.032 4.290 4.340 -0.030 0.000 0.212 257 L C -0.280 176.024 176.870 -0.942 0.000 1.073 257 L CA 2.013 56.467 54.840 -0.643 0.000 0.753 257 L CB -0.048 41.747 42.059 -0.440 0.000 0.890 257 L HN 0.431 nan 8.230 nan 0.000 0.432 258 F N -2.539 117.310 119.950 -0.167 0.000 2.551 258 F HA 0.530 5.038 4.527 -0.031 0.000 0.316 258 F C 1.011 176.755 175.800 -0.094 0.000 1.089 258 F CA -0.489 57.410 58.000 -0.169 0.000 0.915 258 F CB 1.132 40.029 39.000 -0.172 0.000 1.186 258 F HN -0.172 nan 8.300 nan 0.000 0.456 259 A N 0.374 123.281 122.820 0.144 0.000 2.070 259 A HA -0.128 4.174 4.320 -0.030 0.000 0.220 259 A C 1.916 179.603 177.584 0.173 0.000 1.159 259 A CA 1.604 53.754 52.037 0.188 0.000 0.656 259 A CB -1.156 17.942 19.000 0.162 0.000 0.800 259 A HN 0.895 nan 8.150 nan 0.000 0.453 260 C N -0.330 119.046 119.300 0.127 0.000 2.419 260 C HA -0.092 4.350 4.460 -0.030 0.000 0.281 260 C C 2.451 177.485 174.990 0.073 0.000 1.336 260 C CA 1.067 60.141 59.018 0.094 0.000 1.770 260 C CB -1.309 26.462 27.740 0.050 0.000 1.929 260 C HN 0.667 nan 8.230 nan 0.000 0.509 261 E N -0.433 119.790 120.200 0.039 0.000 2.204 261 E HA -0.196 4.136 4.350 -0.030 0.000 0.195 261 E C 1.729 178.297 176.600 -0.052 0.000 0.990 261 E CA 0.825 57.213 56.400 -0.021 0.000 0.821 261 E CB -0.236 29.429 29.700 -0.058 0.000 0.750 261 E HN 0.751 nan 8.360 nan 0.000 0.477 262 H N -0.429 118.657 119.070 0.027 0.000 2.489 262 H HA -0.049 4.489 4.556 -0.030 0.000 0.295 262 H C 1.496 176.827 175.328 0.005 0.000 1.082 262 H CA 1.401 57.451 56.048 0.003 0.000 1.295 262 H CB 0.199 29.947 29.762 -0.024 0.000 1.380 262 H HN 0.170 nan 8.280 nan 0.000 0.548 263 A N 0.093 122.988 122.820 0.125 0.000 2.469 263 A HA 0.118 4.420 4.320 -0.030 0.000 0.245 263 A C 0.383 177.996 177.584 0.048 0.000 1.221 263 A CA -0.187 51.901 52.037 0.084 0.000 0.946 263 A CB 0.378 19.440 19.000 0.103 0.000 1.049 263 A HN 0.345 nan 8.150 nan 0.000 0.529 264 E N -0.039 120.184 120.200 0.039 0.000 2.210 264 E HA -0.219 4.113 4.350 -0.030 0.000 0.201 264 E C -0.176 176.436 176.600 0.021 0.000 1.339 264 E CA 0.920 57.333 56.400 0.023 0.000 0.699 264 E CB -1.968 27.741 29.700 0.014 0.000 1.126 264 E HN 0.909 nan 8.360 nan 0.000 0.355 265 I N -3.384 117.203 120.570 0.027 0.000 2.934 265 I HA 0.810 4.962 4.170 -0.030 0.000 0.306 265 I C -0.739 175.382 176.117 0.007 0.000 1.110 265 I CA -1.172 60.140 61.300 0.020 0.000 1.019 265 I CB 2.262 40.282 38.000 0.034 0.000 1.227 265 I HN 0.017 nan 8.210 nan 0.000 0.434 266 A N 5.040 127.855 122.820 -0.007 0.000 2.343 266 A HA 0.909 5.210 4.320 -0.030 0.000 0.316 266 A C -2.755 174.807 177.584 -0.035 0.000 1.104 266 A CA -1.550 50.468 52.037 -0.032 0.000 0.768 266 A CB 0.849 19.825 19.000 -0.039 0.000 1.213 266 A HN 0.645 nan 8.150 nan 0.000 0.456 267 P HA 0.306 nan 4.420 nan 0.000 0.279 267 P C -0.385 176.866 177.300 -0.081 0.000 1.276 267 P CA -0.258 62.810 63.100 -0.055 0.000 0.801 267 P CB 1.131 32.794 31.700 -0.062 0.000 1.127 268 D N -0.508 119.837 120.400 -0.092 0.000 2.213 268 D HA 0.112 4.733 4.640 -0.030 0.000 0.205 268 D C 0.552 176.759 176.300 -0.155 0.000 0.961 268 D CA 1.247 55.166 54.000 -0.134 0.000 0.853 268 D CB 0.432 41.131 40.800 -0.168 0.000 0.967 268 D HN 0.313 nan 8.370 nan 0.000 0.496 269 I N 1.111 121.598 120.570 -0.138 0.000 2.569 269 I HA 0.238 4.389 4.170 -0.030 0.000 0.290 269 I C -1.266 174.776 176.117 -0.125 0.000 1.088 269 I CA -0.910 60.303 61.300 -0.145 0.000 1.047 269 I CB 2.914 40.821 38.000 -0.156 0.000 1.237 269 I HN -0.227 nan 8.210 nan 0.000 0.421 270 L N 6.961 128.105 121.223 -0.132 0.000 2.356 270 L HA 0.641 4.963 4.340 -0.030 0.000 0.277 270 L C -1.074 175.734 176.870 -0.103 0.000 0.996 270 L CA -0.036 54.722 54.840 -0.136 0.000 0.822 270 L CB 1.353 43.285 42.059 -0.212 0.000 1.256 270 L HN 0.666 nan 8.230 nan 0.000 0.413 271 C N 5.613 124.873 119.300 -0.067 0.000 2.329 271 C HA 0.764 5.206 4.460 -0.030 0.000 0.329 271 C C -0.100 174.903 174.990 0.021 0.000 1.275 271 C CA -0.861 58.145 59.018 -0.020 0.000 1.726 271 C CB 0.351 28.084 27.740 -0.012 0.000 2.291 271 C HN 0.749 nan 8.230 nan 0.000 0.514 272 L N 2.446 123.709 121.223 0.068 0.000 2.393 272 L HA 0.929 5.251 4.340 -0.030 0.000 0.260 272 L C 0.475 177.461 176.870 0.194 0.000 1.002 272 L CA -0.057 54.876 54.840 0.155 0.000 0.818 272 L CB 2.205 44.388 42.059 0.206 0.000 1.369 272 L HN 0.912 nan 8.230 nan 0.000 0.412 273 G N -0.357 108.597 108.800 0.257 0.000 2.529 273 G HA2 0.323 4.265 3.960 -0.030 0.000 0.238 273 G HA3 0.323 4.265 3.960 -0.030 0.000 0.238 273 G C -0.672 174.348 174.900 0.200 0.000 1.207 273 G CA -0.045 45.168 45.100 0.189 0.000 0.928 273 G HN 0.537 nan 8.290 nan 0.000 0.495 274 K N -1.238 119.242 120.400 0.132 0.000 3.478 274 K HA -0.383 3.918 4.320 -0.030 0.000 0.200 274 K C 2.190 178.826 176.600 0.060 0.000 0.746 274 K CA 2.354 58.710 56.287 0.115 0.000 0.572 274 K CB -1.523 31.082 32.500 0.176 0.000 0.767 274 K HN 1.231 nan 8.250 nan 0.000 0.790 275 A N 1.043 123.912 122.820 0.082 0.000 2.178 275 A HA -0.093 4.209 4.320 -0.030 0.000 0.218 275 A C 1.912 179.301 177.584 -0.325 0.000 1.157 275 A CA 1.691 53.678 52.037 -0.084 0.000 0.689 275 A CB -0.400 18.585 19.000 -0.026 0.000 0.787 275 A HN 0.415 nan 8.150 nan 0.000 0.465 276 L N 0.643 121.696 121.223 -0.283 0.000 2.051 276 L HA -0.182 4.140 4.340 -0.030 0.000 0.214 276 L C 2.330 179.008 176.870 -0.320 0.000 1.076 276 L CA 2.906 57.456 54.840 -0.482 0.000 0.758 276 L CB -0.795 41.238 42.059 -0.045 0.000 0.890 276 L HN 0.519 nan 8.230 nan 0.000 0.433 277 T N -3.817 110.638 114.554 -0.164 0.000 3.145 277 T HA 0.406 4.738 4.350 -0.030 0.000 0.255 277 T C 1.257 175.899 174.700 -0.097 0.000 1.039 277 T CA 0.154 62.187 62.100 -0.111 0.000 0.928 277 T CB -0.380 68.451 68.868 -0.060 0.000 1.029 277 T HN 0.717 nan 8.240 nan 0.000 0.554 278 G N 1.130 109.859 108.800 -0.118 0.000 2.198 278 G HA2 0.045 3.987 3.960 -0.030 0.000 0.260 278 G HA3 0.045 3.987 3.960 -0.030 0.000 0.260 278 G C 1.012 175.845 174.900 -0.111 0.000 1.025 278 G CA 0.161 45.222 45.100 -0.065 0.000 0.769 278 G HN 1.798 nan 8.290 nan 0.000 0.507 279 G N -1.447 107.297 108.800 -0.093 0.000 2.249 279 G HA2 -0.043 3.899 3.960 -0.030 0.000 0.273 279 G HA3 -0.043 3.899 3.960 -0.030 0.000 0.273 279 G C 1.237 176.115 174.900 -0.037 0.000 1.036 279 G CA 1.807 46.871 45.100 -0.059 0.000 0.824 279 G HN 2.177 nan 8.290 nan 0.000 0.504 280 T N -3.306 111.229 114.554 -0.031 0.000 3.040 280 T HA 0.531 4.863 4.350 -0.030 0.000 0.252 280 T C 1.027 175.724 174.700 -0.005 0.000 1.064 280 T CA 1.416 63.509 62.100 -0.011 0.000 1.110 280 T CB 0.042 68.899 68.868 -0.019 0.000 0.921 280 T HN 1.637 nan 8.240 nan 0.000 0.480 281 M N -0.997 118.596 119.600 -0.013 0.000 2.956 281 M HA 0.451 4.913 4.480 -0.030 0.000 0.272 281 M C -1.431 174.858 176.300 -0.018 0.000 1.132 281 M CA -0.913 54.376 55.300 -0.019 0.000 0.805 281 M CB 1.479 34.058 32.600 -0.034 0.000 1.639 281 M HN -0.181 nan 8.290 nan 0.000 0.520 282 T N 1.482 116.021 114.554 -0.025 0.000 2.856 282 T HA 0.731 5.063 4.350 -0.030 0.000 0.292 282 T C -1.228 173.464 174.700 -0.013 0.000 0.980 282 T CA -0.198 61.895 62.100 -0.012 0.000 1.091 282 T CB 0.473 69.333 68.868 -0.013 0.000 0.936 282 T HN 0.631 nan 8.240 nan 0.000 0.503 283 L N 3.828 125.056 121.223 0.009 0.000 2.724 283 L HA 0.682 5.004 4.340 -0.030 0.000 0.258 283 L C -1.103 175.796 176.870 0.048 0.000 0.967 283 L CA -0.221 54.630 54.840 0.019 0.000 0.891 283 L CB 2.033 44.095 42.059 0.005 0.000 1.456 283 L HN 0.779 nan 8.230 nan 0.000 0.416 284 S N 2.023 117.761 115.700 0.065 0.000 2.651 284 S HA 1.049 5.501 4.470 -0.030 0.000 0.279 284 S C -1.113 173.547 174.600 0.101 0.000 1.148 284 S CA -0.162 58.093 58.200 0.091 0.000 0.837 284 S CB 1.907 65.160 63.200 0.089 0.000 1.138 284 S HN 1.587 nan 8.310 nan 0.000 0.478 285 A N 0.705 123.594 122.820 0.116 0.000 2.486 285 A HA 0.795 5.097 4.320 -0.030 0.000 0.300 285 A C -0.746 176.891 177.584 0.088 0.000 1.048 285 A CA -0.731 51.374 52.037 0.113 0.000 0.696 285 A CB 1.692 20.759 19.000 0.112 0.000 1.278 285 A HN 0.820 nan 8.150 nan 0.000 0.405 286 T N 2.649 117.260 114.554 0.094 0.000 2.847 286 T HA 0.544 4.876 4.350 -0.030 0.000 0.291 286 T C -0.730 173.971 174.700 0.001 0.000 0.998 286 T CA -0.134 61.976 62.100 0.017 0.000 0.967 286 T CB 0.427 69.279 68.868 -0.027 0.000 0.954 286 T HN 0.408 nan 8.240 nan 0.000 0.441 287 L N 2.587 123.779 121.223 -0.051 0.000 2.334 287 L HA 0.836 5.158 4.340 -0.030 0.000 0.275 287 L C 0.695 177.498 176.870 -0.111 0.000 1.036 287 L CA -0.035 54.765 54.840 -0.068 0.000 0.807 287 L CB 1.927 43.932 42.059 -0.089 0.000 1.231 287 L HN 0.642 nan 8.230 nan 0.000 0.438 288 T N -0.799 113.688 114.554 -0.112 0.000 2.681 288 T HA 0.595 4.927 4.350 -0.030 0.000 0.296 288 T C -0.654 173.976 174.700 -0.118 0.000 1.157 288 T CA -0.075 61.938 62.100 -0.145 0.000 1.025 288 T CB 1.286 70.034 68.868 -0.201 0.000 1.441 288 T HN 0.750 nan 8.240 nan 0.000 0.504 289 T N -0.229 114.245 114.554 -0.133 0.000 2.881 289 T HA 0.458 4.790 4.350 -0.030 0.000 0.278 289 T C 1.368 176.019 174.700 -0.082 0.000 0.982 289 T CA -0.757 61.283 62.100 -0.100 0.000 0.989 289 T CB 0.925 69.727 68.868 -0.110 0.000 1.058 289 T HN 0.677 nan 8.240 nan 0.000 0.529 290 R N 0.413 120.882 120.500 -0.052 0.000 2.115 290 R HA -0.065 4.257 4.340 -0.030 0.000 0.230 290 R C 2.192 178.476 176.300 -0.026 0.000 1.111 290 R CA 1.320 57.400 56.100 -0.033 0.000 0.976 290 R CB -0.552 29.737 30.300 -0.020 0.000 0.870 290 R HN 0.807 nan 8.270 nan 0.000 0.445 291 E N 1.774 121.957 120.200 -0.029 0.000 2.070 291 E HA -0.169 4.163 4.350 -0.030 0.000 0.197 291 E C 1.892 178.520 176.600 0.048 0.000 1.004 291 E CA 1.685 58.089 56.400 0.006 0.000 0.805 291 E CB -0.203 29.495 29.700 -0.003 0.000 0.744 291 E HN 0.103 nan 8.360 nan 0.000 0.451 292 V N 0.807 120.683 119.914 -0.064 0.000 2.270 292 V HA -0.211 3.890 4.120 -0.030 0.000 0.245 292 V C 2.449 178.532 176.094 -0.019 0.000 1.043 292 V CA 1.895 64.138 62.300 -0.094 0.000 1.014 292 V CB -1.045 30.582 31.823 -0.327 0.000 0.645 292 V HN 0.505 nan 8.190 nan 0.000 0.447 293 A N -0.471 122.311 122.820 -0.063 0.000 1.902 293 A HA -0.243 4.059 4.320 -0.030 0.000 0.217 293 A C 2.174 179.761 177.584 0.005 0.000 1.181 293 A CA 1.981 53.991 52.037 -0.045 0.000 0.623 293 A CB -0.443 18.533 19.000 -0.040 0.000 0.818 293 A HN 0.643 nan 8.150 nan 0.000 0.443 294 E N -1.031 119.173 120.200 0.007 0.000 2.046 294 E HA -0.102 4.230 4.350 -0.030 0.000 0.190 294 E C 2.124 178.729 176.600 0.008 0.000 0.982 294 E CA 1.390 57.797 56.400 0.011 0.000 0.800 294 E CB -0.371 29.331 29.700 0.003 0.000 0.756 294 E HN 0.557 nan 8.360 nan 0.000 0.449 295 T N 1.865 116.423 114.554 0.007 0.000 2.665 295 T HA -0.198 4.134 4.350 -0.030 0.000 0.268 295 T C 1.992 176.670 174.700 -0.037 0.000 1.035 295 T CA 1.214 63.287 62.100 -0.044 0.000 1.151 295 T CB -0.292 68.515 68.868 -0.103 0.000 0.862 295 T HN 0.108 nan 8.240 nan 0.000 0.438 296 I N 0.768 121.348 120.570 0.017 0.000 2.163 296 I HA -0.193 3.959 4.170 -0.030 0.000 0.243 296 I C 2.725 178.877 176.117 0.058 0.000 1.085 296 I CA 1.125 62.455 61.300 0.050 0.000 1.347 296 I CB -0.373 37.688 38.000 0.102 0.000 1.044 296 I HN 0.165 nan 8.210 nan 0.000 0.408 297 S N 0.579 116.314 115.700 0.059 0.000 2.419 297 S HA -0.105 4.347 4.470 -0.030 0.000 0.233 297 S C 1.548 176.164 174.600 0.027 0.000 1.016 297 S CA 1.030 59.263 58.200 0.055 0.000 0.974 297 S CB -0.280 62.953 63.200 0.054 0.000 0.786 297 S HN 0.419 nan 8.310 nan 0.000 0.492 298 N N 1.124 119.830 118.700 0.009 0.000 2.461 298 N HA 0.116 4.837 4.740 -0.030 0.000 0.188 298 N C 0.797 176.300 175.510 -0.012 0.000 1.134 298 N CA 0.134 53.181 53.050 -0.005 0.000 0.878 298 N CB -0.123 38.354 38.487 -0.016 0.000 0.972 298 N HN 0.355 nan 8.380 nan 0.000 0.456 299 G N 0.304 109.099 108.800 -0.008 0.000 2.535 299 G HA2 0.072 4.014 3.960 -0.030 0.000 0.282 299 G HA3 0.072 4.014 3.960 -0.030 0.000 0.282 299 G C 0.741 175.642 174.900 0.001 0.000 1.350 299 G CA -0.337 44.757 45.100 -0.011 0.000 1.039 299 G HN 0.090 nan 8.290 nan 0.000 0.509 300 E N -0.498 119.703 120.200 0.002 0.000 2.160 300 E HA -0.141 4.191 4.350 -0.030 0.000 0.195 300 E C 2.554 179.159 176.600 0.008 0.000 0.991 300 E CA 1.101 57.504 56.400 0.004 0.000 0.810 300 E CB -0.066 29.636 29.700 0.004 0.000 0.742 300 E HN 0.413 nan 8.360 nan 0.000 0.466 301 A N 0.087 122.916 122.820 0.015 0.000 2.072 301 A HA 0.211 4.513 4.320 -0.030 0.000 0.216 301 A C 2.012 179.607 177.584 0.020 0.000 1.156 301 A CA 0.970 53.017 52.037 0.015 0.000 0.701 301 A CB -0.274 18.737 19.000 0.019 0.000 0.816 301 A HN 0.350 nan 8.150 nan 0.000 0.458 302 G N -1.876 106.939 108.800 0.025 0.000 2.184 302 G HA2 -0.307 3.635 3.960 -0.030 0.000 0.264 302 G HA3 -0.307 3.635 3.960 -0.030 0.000 0.264 302 G C 0.543 175.470 174.900 0.046 0.000 0.975 302 G CA 0.736 45.853 45.100 0.027 0.000 0.642 302 G HN 2.102 nan 8.290 nan 0.000 0.536 303 C N -2.957 116.383 119.300 0.066 0.000 3.275 303 C HA 0.690 5.132 4.460 -0.030 0.000 0.340 303 C C -0.180 174.908 174.990 0.164 0.000 1.366 303 C CA -1.496 57.588 59.018 0.109 0.000 1.227 303 C CB 0.683 28.476 27.740 0.088 0.000 1.512 303 C HN 1.290 nan 8.230 nan 0.000 0.461 304 F N 3.156 123.146 119.950 0.067 0.000 2.506 304 F HA 0.539 5.047 4.527 -0.031 0.000 0.371 304 F C 0.696 176.551 175.800 0.092 0.000 1.078 304 F CA -0.938 57.099 58.000 0.062 0.000 1.195 304 F CB 0.727 39.765 39.000 0.063 0.000 1.099 304 F HN 0.588 nan 8.300 nan 0.000 0.548 305 M N 7.583 126.904 119.600 -0.465 0.000 3.436 305 M HA 0.118 4.580 4.480 -0.030 0.000 0.240 305 M C -0.972 175.011 176.300 -0.528 0.000 1.469 305 M CA 0.547 55.625 55.300 -0.369 0.000 1.622 305 M CB -1.666 30.813 32.600 -0.202 0.000 1.098 305 M HN 0.730 nan 8.290 nan 0.000 0.568 306 H N -1.050 117.679 119.070 -0.569 0.000 3.064 306 H HA 0.628 5.166 4.556 -0.031 0.000 0.352 306 H C -0.536 174.873 175.328 0.135 0.000 1.260 306 H CA -0.217 55.632 56.048 -0.331 0.000 1.160 306 H CB 1.944 31.287 29.762 -0.698 0.000 1.879 306 H HN 0.526 nan 8.280 nan 0.000 0.544 307 G N 3.704 112.663 108.800 0.264 0.000 3.021 307 G HA2 0.163 4.104 3.960 -0.030 0.000 0.243 307 G HA3 0.163 4.104 3.960 -0.030 0.000 0.243 307 G C -3.122 171.881 174.900 0.171 0.000 3.652 307 G CA -0.875 44.417 45.100 0.321 0.000 0.499 307 G HN 0.433 nan 8.290 nan 0.000 0.342 308 P HA 0.365 nan 4.420 nan 0.000 0.274 308 P C 1.369 178.737 177.300 0.113 0.000 1.237 308 P CA -0.211 62.984 63.100 0.159 0.000 0.793 308 P CB 0.915 32.755 31.700 0.234 0.000 0.977 309 T N 0.306 114.896 114.554 0.060 0.000 2.653 309 T HA -0.160 4.172 4.350 -0.030 0.000 0.268 309 T C 0.911 175.527 174.700 -0.140 0.000 1.035 309 T CA 1.711 63.764 62.100 -0.079 0.000 1.154 309 T CB -0.680 68.066 68.868 -0.203 0.000 0.862 309 T HN 0.359 nan 8.240 nan 0.000 0.441 310 F N 0.624 120.587 119.950 0.022 0.000 2.645 310 F HA 0.425 4.935 4.527 -0.029 0.000 0.300 310 F C 0.788 176.617 175.800 0.048 0.000 1.115 310 F CA -0.635 57.340 58.000 -0.041 0.000 1.355 310 F CB -0.611 38.263 39.000 -0.210 0.000 1.026 310 F HN 0.113 nan 8.300 nan 0.000 0.536 311 M N 0.397 120.094 119.600 0.162 0.000 2.255 311 M HA 0.166 4.627 4.480 -0.030 0.000 0.356 311 M C 1.369 177.547 176.300 -0.203 0.000 1.338 311 M CA 1.530 56.836 55.300 0.011 0.000 0.962 311 M CB 0.127 32.740 32.600 0.022 0.000 1.877 311 M HN 0.506 nan 8.290 nan 0.000 0.463 312 G N 3.332 111.893 108.800 -0.399 0.000 2.148 312 G HA2 -0.347 3.594 3.960 -0.030 0.000 0.254 312 G HA3 -0.347 3.594 3.960 -0.030 0.000 0.254 312 G C 0.014 174.828 174.900 -0.142 0.000 0.981 312 G CA 0.528 45.212 45.100 -0.693 0.000 0.670 312 G HN 1.032 nan 8.290 nan 0.000 0.528 313 N N 1.195 119.936 118.700 0.068 0.000 2.160 313 N HA 0.136 4.858 4.740 -0.030 0.000 0.283 313 N C -0.212 175.352 175.510 0.090 0.000 1.363 313 N CA -0.011 53.180 53.050 0.236 0.000 0.848 313 N CB 0.592 39.185 38.487 0.176 0.000 1.127 313 N HN 0.166 nan 8.380 nan 0.000 0.493 314 P HA -0.227 nan 4.420 nan 0.000 0.216 314 P C 1.479 178.755 177.300 -0.040 0.000 1.157 314 P CA 0.818 63.808 63.100 -0.184 0.000 0.880 314 P CB 0.080 31.546 31.700 -0.389 0.000 0.791 315 L N -0.379 120.841 121.223 -0.006 0.000 1.989 315 L HA -0.135 4.187 4.340 -0.030 0.000 0.211 315 L C 2.248 179.114 176.870 -0.007 0.000 1.071 315 L CA 2.330 57.167 54.840 -0.005 0.000 0.749 315 L CB -1.651 40.409 42.059 0.002 0.000 0.890 315 L HN -0.102 nan 8.230 nan 0.000 0.431 316 A N -1.391 121.427 122.820 -0.004 0.000 1.902 316 A HA -0.238 4.063 4.320 -0.030 0.000 0.217 316 A C 2.397 179.975 177.584 -0.009 0.000 1.181 316 A CA 1.843 53.872 52.037 -0.013 0.000 0.623 316 A CB -1.507 17.483 19.000 -0.015 0.000 0.818 316 A HN 0.654 nan 8.150 nan 0.000 0.443 317 C N -1.068 118.237 119.300 0.008 0.000 2.425 317 C HA 0.052 4.494 4.460 -0.030 0.000 0.277 317 C C 3.305 178.301 174.990 0.010 0.000 1.280 317 C CA 0.754 59.783 59.018 0.017 0.000 1.744 317 C CB -1.348 26.429 27.740 0.062 0.000 1.989 317 C HN 0.706 nan 8.230 nan 0.000 0.491 318 A N 0.491 123.316 122.820 0.008 0.000 1.898 318 A HA 0.093 4.395 4.320 -0.030 0.000 0.216 318 A C 2.367 179.940 177.584 -0.019 0.000 1.181 318 A CA 1.973 54.010 52.037 0.000 0.000 0.620 318 A CB -0.860 18.139 19.000 -0.001 0.000 0.819 318 A HN 0.558 nan 8.150 nan 0.000 0.442 319 A N -0.070 122.735 122.820 -0.026 0.000 1.902 319 A HA 0.148 4.450 4.320 -0.030 0.000 0.217 319 A C 2.501 180.045 177.584 -0.066 0.000 1.181 319 A CA 2.124 54.135 52.037 -0.043 0.000 0.623 319 A CB -1.001 17.976 19.000 -0.038 0.000 0.818 319 A HN 1.041 nan 8.150 nan 0.000 0.443 320 A N 0.092 122.875 122.820 -0.061 0.000 1.898 320 A HA -0.183 4.119 4.320 -0.030 0.000 0.216 320 A C 1.954 179.487 177.584 -0.085 0.000 1.181 320 A CA 1.700 53.683 52.037 -0.090 0.000 0.620 320 A CB -0.625 18.335 19.000 -0.067 0.000 0.819 320 A HN 0.535 nan 8.150 nan 0.000 0.442 321 N N 0.549 119.222 118.700 -0.045 0.000 2.104 321 N HA -0.150 4.572 4.740 -0.030 0.000 0.190 321 N C 1.902 177.379 175.510 -0.054 0.000 1.024 321 N CA 1.678 54.710 53.050 -0.030 0.000 0.853 321 N CB -0.551 37.933 38.487 -0.005 0.000 1.008 321 N HN 0.472 nan 8.380 nan 0.000 0.424 322 A N 0.108 122.885 122.820 -0.071 0.000 1.930 322 A HA -0.107 4.195 4.320 -0.030 0.000 0.217 322 A C 2.470 179.939 177.584 -0.192 0.000 1.175 322 A CA 1.894 53.869 52.037 -0.104 0.000 0.627 322 A CB -0.840 18.106 19.000 -0.090 0.000 0.815 322 A HN 0.338 nan 8.150 nan 0.000 0.443 323 S N -0.422 115.158 115.700 -0.199 0.000 2.368 323 S HA -0.086 4.366 4.470 -0.030 0.000 0.225 323 S C 1.929 176.427 174.600 -0.171 0.000 1.030 323 S CA 1.419 59.474 58.200 -0.242 0.000 0.999 323 S CB -0.458 62.669 63.200 -0.122 0.000 0.844 323 S HN 0.492 nan 8.310 nan 0.000 0.459 324 L N 0.935 122.077 121.223 -0.135 0.000 2.141 324 L HA -0.019 4.303 4.340 -0.030 0.000 0.209 324 L C 2.924 179.783 176.870 -0.019 0.000 1.094 324 L CA 1.031 55.832 54.840 -0.065 0.000 0.763 324 L CB -0.693 41.353 42.059 -0.020 0.000 0.908 324 L HN 0.433 nan 8.230 nan 0.000 0.437 325 A N 0.458 123.249 122.820 -0.049 0.000 1.933 325 A HA -0.166 4.136 4.320 -0.030 0.000 0.218 325 A C 2.173 179.742 177.584 -0.025 0.000 1.175 325 A CA 1.344 53.367 52.037 -0.023 0.000 0.628 325 A CB -0.540 18.440 19.000 -0.034 0.000 0.814 325 A HN 0.345 nan 8.150 nan 0.000 0.444 326 I N -0.294 120.207 120.570 -0.116 0.000 2.226 326 I HA -0.251 3.901 4.170 -0.030 0.000 0.245 326 I C 2.214 178.377 176.117 0.076 0.000 1.100 326 I CA 1.060 62.294 61.300 -0.110 0.000 1.374 326 I CB -0.308 37.414 38.000 -0.463 0.000 1.057 326 I HN 0.271 nan 8.210 nan 0.000 0.413 327 L N 0.225 121.522 121.223 0.122 0.000 2.201 327 L HA -0.181 4.141 4.340 -0.030 0.000 0.212 327 L C 2.335 179.391 176.870 0.311 0.000 1.105 327 L CA 1.158 56.158 54.840 0.267 0.000 0.775 327 L CB -0.570 41.546 42.059 0.096 0.000 0.913 327 L HN 0.277 nan 8.230 nan 0.000 0.440 328 E N -0.066 120.239 120.200 0.176 0.000 2.204 328 E HA -0.200 4.132 4.350 -0.030 0.000 0.195 328 E C 2.285 178.967 176.600 0.136 0.000 0.990 328 E CA 1.346 57.837 56.400 0.151 0.000 0.821 328 E CB -0.002 29.754 29.700 0.093 0.000 0.750 328 E HN 0.551 nan 8.360 nan 0.000 0.477 329 S N -0.634 115.144 115.700 0.129 0.000 2.399 329 S HA -0.103 4.349 4.470 -0.030 0.000 0.231 329 S C 1.865 176.509 174.600 0.073 0.000 1.022 329 S CA 1.040 59.295 58.200 0.091 0.000 0.983 329 S CB -0.228 63.026 63.200 0.090 0.000 0.803 329 S HN 0.419 nan 8.310 nan 0.000 0.480 330 G N 1.056 109.931 108.800 0.126 0.000 2.199 330 G HA2 -0.261 3.681 3.960 -0.030 0.000 0.254 330 G HA3 -0.261 3.681 3.960 -0.030 0.000 0.254 330 G C 0.422 175.171 174.900 -0.252 0.000 0.982 330 G CA 0.435 45.499 45.100 -0.060 0.000 0.632 330 G HN 0.511 nan 8.290 nan 0.000 0.529 331 D N 0.204 120.581 120.400 -0.038 0.000 2.265 331 D HA -0.088 4.533 4.640 -0.030 0.000 0.208 331 D C 2.275 178.553 176.300 -0.036 0.000 0.977 331 D CA 1.344 55.326 54.000 -0.031 0.000 0.871 331 D CB -0.434 40.411 40.800 0.074 0.000 0.925 331 D HN 0.875 nan 8.370 nan 0.000 0.485 332 W N 1.317 122.640 121.300 0.038 0.000 2.374 332 W HA -0.149 4.494 4.660 -0.030 0.000 0.288 332 W C 1.413 177.853 176.519 -0.131 0.000 1.218 332 W CA 0.396 57.729 57.345 -0.019 0.000 1.245 332 W CB -0.912 28.577 29.460 0.047 0.000 1.126 332 W HN 0.057 nan 8.180 nan 0.000 0.545 333 Q N 0.944 120.095 119.800 -1.082 0.000 2.061 333 Q HA -0.286 4.036 4.340 -0.030 0.000 0.204 333 Q C 2.338 178.093 176.000 -0.409 0.000 0.984 333 Q CA 2.372 57.558 55.803 -1.028 0.000 0.846 333 Q CB -0.450 27.623 28.738 -1.109 0.000 0.902 333 Q HN 0.236 nan 8.270 nan 0.000 0.421 334 Q N 0.492 120.114 119.800 -0.297 0.000 2.245 334 Q HA -0.105 4.217 4.340 -0.030 0.000 0.201 334 Q C 1.776 177.720 176.000 -0.094 0.000 0.955 334 Q CA 1.223 56.930 55.803 -0.160 0.000 0.870 334 Q CB 0.237 28.901 28.738 -0.122 0.000 0.945 334 Q HN 0.338 nan 8.270 nan 0.000 0.461 335 Q N -1.100 118.658 119.800 -0.070 0.000 2.050 335 Q HA -0.118 4.204 4.340 -0.030 0.000 0.202 335 Q C 1.991 177.969 176.000 -0.037 0.000 0.980 335 Q CA 1.750 57.549 55.803 -0.008 0.000 0.840 335 Q CB 0.066 28.848 28.738 0.073 0.000 0.898 335 Q HN 0.259 nan 8.270 nan 0.000 0.424 336 V N 0.704 120.558 119.914 -0.099 0.000 2.427 336 V HA -0.232 3.870 4.120 -0.030 0.000 0.248 336 V C 2.206 178.266 176.094 -0.057 0.000 1.051 336 V CA 1.642 63.872 62.300 -0.117 0.000 1.048 336 V CB -0.897 30.833 31.823 -0.156 0.000 0.666 336 V HN 0.385 nan 8.190 nan 0.000 0.456 337 A N 0.029 122.810 122.820 -0.065 0.000 1.902 337 A HA -0.263 4.039 4.320 -0.030 0.000 0.217 337 A C 1.975 179.539 177.584 -0.033 0.000 1.181 337 A CA 2.151 54.158 52.037 -0.050 0.000 0.623 337 A CB -0.628 18.329 19.000 -0.072 0.000 0.818 337 A HN 0.522 nan 8.150 nan 0.000 0.443 338 D N -0.239 120.142 120.400 -0.031 0.000 2.178 338 D HA -0.066 4.556 4.640 -0.030 0.000 0.202 338 D C 1.791 178.090 176.300 -0.003 0.000 0.974 338 D CA 0.879 54.870 54.000 -0.015 0.000 0.841 338 D CB -0.263 40.532 40.800 -0.009 0.000 0.953 338 D HN 0.529 nan 8.370 nan 0.000 0.478 339 I N 0.695 121.265 120.570 0.000 0.000 2.252 339 I HA -0.200 3.952 4.170 -0.030 0.000 0.245 339 I C 2.418 178.539 176.117 0.007 0.000 1.102 339 I CA 0.905 62.213 61.300 0.013 0.000 1.385 339 I CB -0.106 37.910 38.000 0.027 0.000 1.064 339 I HN -0.008 nan 8.210 nan 0.000 0.414 340 E N 0.852 121.051 120.200 -0.002 0.000 2.070 340 E HA -0.229 4.103 4.350 -0.030 0.000 0.197 340 E C 2.312 178.911 176.600 -0.002 0.000 1.004 340 E CA 1.885 58.283 56.400 -0.003 0.000 0.805 340 E CB 0.087 29.783 29.700 -0.007 0.000 0.744 340 E HN 0.245 nan 8.360 nan 0.000 0.451 341 V N 0.988 120.900 119.914 -0.004 0.000 2.287 341 V HA -0.308 3.794 4.120 -0.030 0.000 0.248 341 V C 2.599 178.694 176.094 0.002 0.000 1.053 341 V CA 2.372 64.670 62.300 -0.003 0.000 1.027 341 V CB -0.664 31.156 31.823 -0.005 0.000 0.646 341 V HN 0.405 nan 8.190 nan 0.000 0.447 342 Q N -0.651 119.152 119.800 0.004 0.000 2.119 342 Q HA -0.163 4.159 4.340 -0.030 0.000 0.201 342 Q C 2.247 178.252 176.000 0.009 0.000 0.972 342 Q CA 1.580 57.388 55.803 0.008 0.000 0.847 342 Q CB -0.110 28.635 28.738 0.011 0.000 0.903 342 Q HN 0.615 nan 8.270 nan 0.000 0.433 343 L N 0.394 121.622 121.223 0.008 0.000 2.017 343 L HA -0.210 4.111 4.340 -0.030 0.000 0.208 343 L C 2.648 179.523 176.870 0.008 0.000 1.073 343 L CA 1.445 56.291 54.840 0.009 0.000 0.745 343 L CB -0.461 41.603 42.059 0.008 0.000 0.894 343 L HN 0.249 nan 8.230 nan 0.000 0.432 344 R N -0.010 120.493 120.500 0.005 0.000 2.096 344 R HA -0.171 4.150 4.340 -0.030 0.000 0.235 344 R C 1.916 178.221 176.300 0.007 0.000 1.127 344 R CA 1.337 57.440 56.100 0.004 0.000 0.968 344 R CB -0.513 29.787 30.300 0.000 0.000 0.861 344 R HN 0.512 nan 8.270 nan 0.000 0.440 345 E N 1.235 121.440 120.200 0.008 0.000 2.046 345 E HA -0.131 4.201 4.350 -0.030 0.000 0.190 345 E C 2.098 178.706 176.600 0.013 0.000 0.982 345 E CA 0.906 57.312 56.400 0.009 0.000 0.800 345 E CB 0.109 29.814 29.700 0.008 0.000 0.756 345 E HN 0.410 nan 8.360 nan 0.000 0.449 346 Q N -0.078 119.731 119.800 0.014 0.000 2.378 346 Q HA 0.017 4.338 4.340 -0.030 0.000 0.205 346 Q C 1.946 177.960 176.000 0.023 0.000 0.954 346 Q CA 0.476 56.290 55.803 0.019 0.000 0.901 346 Q CB 0.328 29.076 28.738 0.017 0.000 0.981 346 Q HN 0.281 nan 8.270 nan 0.000 0.483 347 L N -0.445 120.790 121.223 0.021 0.000 2.477 347 L HA 0.130 4.451 4.340 -0.030 0.000 0.220 347 L C 2.268 179.153 176.870 0.025 0.000 1.106 347 L CA 0.125 54.980 54.840 0.026 0.000 0.851 347 L CB -0.257 41.816 42.059 0.023 0.000 0.994 347 L HN 0.137 nan 8.230 nan 0.000 0.462 348 A N 1.369 124.200 122.820 0.019 0.000 1.917 348 A HA -0.143 4.159 4.320 -0.030 0.000 0.219 348 A C -0.139 177.456 177.584 0.018 0.000 1.182 348 A CA 1.648 53.695 52.037 0.016 0.000 0.633 348 A CB -1.671 17.336 19.000 0.013 0.000 0.819 348 A HN 0.266 nan 8.150 nan 0.000 0.448 349 P HA -0.114 nan 4.420 nan 0.000 0.219 349 P C 1.520 178.836 177.300 0.026 0.000 1.146 349 P CA 1.593 64.707 63.100 0.024 0.000 0.808 349 P CB -0.123 31.594 31.700 0.029 0.000 0.779 350 A N 0.073 122.912 122.820 0.033 0.000 2.076 350 A HA -0.204 4.098 4.320 -0.030 0.000 0.220 350 A C 2.075 179.672 177.584 0.021 0.000 1.160 350 A CA 1.195 53.254 52.037 0.037 0.000 0.653 350 A CB -0.983 18.046 19.000 0.048 0.000 0.801 350 A HN 0.152 nan 8.150 nan 0.000 0.455 351 R N -0.301 120.208 120.500 0.016 0.000 2.316 351 R HA -0.048 4.274 4.340 -0.030 0.000 0.202 351 R C 0.194 176.495 176.300 0.003 0.000 1.029 351 R CA 1.009 57.114 56.100 0.007 0.000 1.018 351 R CB -0.072 30.232 30.300 0.007 0.000 0.888 351 R HN 0.452 nan 8.270 nan 0.000 0.471 352 D N 0.112 120.515 120.400 0.005 0.000 2.379 352 D HA 0.091 4.713 4.640 -0.030 0.000 0.208 352 D C 0.164 176.461 176.300 -0.005 0.000 1.065 352 D CA 0.171 54.171 54.000 0.000 0.000 0.848 352 D CB 0.466 41.269 40.800 0.005 0.000 0.949 352 D HN 0.111 nan 8.370 nan 0.000 0.509 353 A N 1.001 123.818 122.820 -0.005 0.000 2.331 353 A HA 0.246 4.548 4.320 -0.030 0.000 0.283 353 A C 1.169 178.728 177.584 -0.041 0.000 1.142 353 A CA -0.425 51.602 52.037 -0.017 0.000 0.812 353 A CB 0.585 19.583 19.000 -0.004 0.000 1.074 353 A HN 0.015 nan 8.150 nan 0.000 0.497 354 E N 2.357 122.521 120.200 -0.060 0.000 2.118 354 E HA -0.209 4.123 4.350 -0.030 0.000 0.195 354 E C 0.981 177.513 176.600 -0.114 0.000 0.992 354 E CA 1.359 57.712 56.400 -0.078 0.000 0.804 354 E CB -0.310 29.336 29.700 -0.089 0.000 0.741 354 E HN 0.625 nan 8.360 nan 0.000 0.458 355 M N 1.029 120.521 119.600 -0.180 0.000 2.618 355 M HA 0.113 4.575 4.480 -0.030 0.000 0.240 355 M C 0.121 176.305 176.300 -0.194 0.000 1.123 355 M CA 0.268 55.381 55.300 -0.311 0.000 1.060 355 M CB 0.010 32.215 32.600 -0.658 0.000 1.535 355 M HN -0.088 nan 8.290 nan 0.000 0.507 356 V N 0.428 120.287 119.914 -0.092 0.000 2.481 356 V HA 0.435 4.537 4.120 -0.030 0.000 0.286 356 V C 1.109 177.187 176.094 -0.027 0.000 1.042 356 V CA -0.167 62.110 62.300 -0.038 0.000 0.928 356 V CB 1.320 33.138 31.823 -0.008 0.000 0.986 356 V HN 0.342 nan 8.190 nan 0.000 0.462 357 A N 3.466 126.275 122.820 -0.017 0.000 1.942 357 A HA 0.316 4.617 4.320 -0.030 0.000 0.209 357 A C 0.552 178.129 177.584 -0.012 0.000 1.214 357 A CA 0.765 52.790 52.037 -0.019 0.000 0.686 357 A CB 0.130 19.115 19.000 -0.025 0.000 0.871 357 A HN 0.787 nan 8.150 nan 0.000 0.460 358 D N -2.600 117.797 120.400 -0.005 0.000 2.654 358 D HA 0.489 5.111 4.640 -0.030 0.000 0.231 358 D C -1.758 174.544 176.300 0.004 0.000 1.239 358 D CA -0.179 53.819 54.000 -0.003 0.000 0.790 358 D CB 2.064 42.858 40.800 -0.009 0.000 1.480 358 D HN 0.001 nan 8.370 nan 0.000 0.442 359 V N 2.802 122.719 119.914 0.004 0.000 2.531 359 V HA 0.724 4.825 4.120 -0.030 0.000 0.301 359 V C -0.608 175.487 176.094 0.002 0.000 1.034 359 V CA -0.687 61.618 62.300 0.009 0.000 0.865 359 V CB 1.678 33.509 31.823 0.013 0.000 0.995 359 V HN 0.668 nan 8.190 nan 0.000 0.424 360 R N 3.185 123.684 120.500 -0.002 0.000 2.626 360 R HA 0.921 5.243 4.340 -0.030 0.000 0.274 360 R C -2.240 174.050 176.300 -0.015 0.000 1.031 360 R CA -0.790 55.303 56.100 -0.011 0.000 0.898 360 R CB 2.277 32.566 30.300 -0.018 0.000 1.222 360 R HN 0.328 nan 8.270 nan 0.000 0.455 361 V N 2.730 122.632 119.914 -0.020 0.000 2.841 361 V HA 0.595 4.697 4.120 -0.030 0.000 0.310 361 V C -1.376 174.696 176.094 -0.036 0.000 1.090 361 V CA -0.869 61.418 62.300 -0.022 0.000 0.930 361 V CB 2.008 33.825 31.823 -0.010 0.000 1.014 361 V HN 0.708 nan 8.190 nan 0.000 0.425 362 L N 3.959 125.157 121.223 -0.041 0.000 2.580 362 L HA 0.818 5.140 4.340 -0.030 0.000 0.266 362 L C 0.390 177.245 176.870 -0.025 0.000 0.955 362 L CA 1.312 56.121 54.840 -0.051 0.000 0.886 362 L CB 1.331 43.332 42.059 -0.096 0.000 1.263 362 L HN 1.082 nan 8.230 nan 0.000 0.406 363 G N 3.930 112.728 108.800 -0.004 0.000 2.622 363 G HA2 -0.212 3.730 3.960 -0.030 0.000 0.307 363 G HA3 -0.212 3.730 3.960 -0.030 0.000 0.307 363 G C 0.541 175.442 174.900 0.001 0.000 1.226 363 G CA 0.458 45.562 45.100 0.008 0.000 0.997 363 G HN 1.790 nan 8.290 nan 0.000 0.551 364 A N -0.001 122.825 122.820 0.010 0.000 2.988 364 A HA 0.670 4.972 4.320 -0.030 0.000 0.288 364 A C 0.375 177.984 177.584 0.043 0.000 1.385 364 A CA 0.138 52.202 52.037 0.045 0.000 1.001 364 A CB -0.522 18.544 19.000 0.109 0.000 1.071 364 A HN 0.719 nan 8.150 nan 0.000 0.608 365 I N 0.153 120.726 120.570 0.006 0.000 2.447 365 I HA 0.508 4.660 4.170 -0.030 0.000 0.287 365 I C 0.278 176.392 176.117 -0.004 0.000 1.023 365 I CA -0.568 60.722 61.300 -0.017 0.000 1.083 365 I CB 2.282 40.237 38.000 -0.075 0.000 1.245 365 I HN 0.250 nan 8.210 nan 0.000 0.434 366 G N 5.740 114.555 108.800 0.024 0.000 2.626 366 G HA2 0.649 4.591 3.960 -0.030 0.000 0.304 366 G HA3 0.649 4.591 3.960 -0.030 0.000 0.304 366 G C -1.176 173.758 174.900 0.057 0.000 1.385 366 G CA -0.389 44.726 45.100 0.025 0.000 0.957 366 G HN 0.306 nan 8.290 nan 0.000 0.504 367 V N 2.426 122.363 119.914 0.038 0.000 2.540 367 V HA 0.495 4.596 4.120 -0.030 0.000 0.302 367 V C -0.349 175.769 176.094 0.041 0.000 1.035 367 V CA -0.791 61.541 62.300 0.053 0.000 0.873 367 V CB 1.956 33.777 31.823 -0.004 0.000 0.992 367 V HN 0.515 nan 8.190 nan 0.000 0.428 368 V N 4.086 124.038 119.914 0.063 0.000 2.304 368 V HA 0.345 4.447 4.120 -0.030 0.000 0.278 368 V C 0.123 176.253 176.094 0.059 0.000 1.018 368 V CA -0.468 61.869 62.300 0.061 0.000 0.814 368 V CB 1.332 33.207 31.823 0.087 0.000 1.021 368 V HN 0.956 nan 8.190 nan 0.000 0.440 369 E N 3.416 123.633 120.200 0.028 0.000 2.259 369 E HA 0.445 4.777 4.350 -0.030 0.000 0.281 369 E C 0.075 176.694 176.600 0.031 0.000 1.027 369 E CA -0.332 56.076 56.400 0.014 0.000 0.838 369 E CB 1.147 30.837 29.700 -0.015 0.000 1.066 369 E HN 0.789 nan 8.360 nan 0.000 0.401 370 T N 0.381 114.969 114.554 0.057 0.000 2.952 370 T HA 0.206 4.538 4.350 -0.030 0.000 0.286 370 T C 1.215 175.926 174.700 0.018 0.000 1.024 370 T CA -0.198 61.932 62.100 0.050 0.000 1.029 370 T CB 1.521 70.493 68.868 0.173 0.000 1.094 370 T HN 0.507 nan 8.240 nan 0.000 0.515 371 T N -1.657 112.896 114.554 -0.002 0.000 2.985 371 T HA 0.078 4.410 4.350 -0.030 0.000 0.266 371 T C 0.259 174.863 174.700 -0.161 0.000 1.076 371 T CA 0.738 62.814 62.100 -0.041 0.000 1.135 371 T CB -0.553 68.331 68.868 0.027 0.000 0.890 371 T HN 0.799 nan 8.240 nan 0.000 0.480 372 H N 0.733 119.780 119.070 -0.038 0.000 2.797 372 H HA 0.560 5.097 4.556 -0.031 0.000 0.372 372 H C -2.909 172.533 175.328 0.189 0.000 1.168 372 H CA -2.505 53.575 56.048 0.054 0.000 1.163 372 H CB 0.915 30.702 29.762 0.042 0.000 1.778 372 H HN -0.052 nan 8.280 nan 0.000 0.551 373 P HA -0.026 nan 4.420 nan 0.000 0.266 373 P C -0.258 177.209 177.300 0.279 0.000 1.195 373 P CA -0.209 63.023 63.100 0.221 0.000 0.768 373 P CB 0.346 32.136 31.700 0.151 0.000 0.838 374 V N 0.195 120.206 119.914 0.161 0.000 2.881 374 V HA 0.317 4.418 4.120 -0.030 0.000 0.303 374 V C 0.542 176.604 176.094 -0.054 0.000 1.070 374 V CA -0.645 61.620 62.300 -0.059 0.000 1.074 374 V CB 0.660 32.425 31.823 -0.097 0.000 1.012 374 V HN 0.457 nan 8.190 nan 0.000 0.482 375 N N 3.718 122.325 118.700 -0.155 0.000 2.521 375 N HA 0.186 4.907 4.740 -0.030 0.000 0.236 375 N C 0.580 176.050 175.510 -0.068 0.000 1.067 375 N CA -0.148 52.866 53.050 -0.060 0.000 0.939 375 N CB 0.904 39.367 38.487 -0.039 0.000 1.201 375 N HN 1.020 nan 8.380 nan 0.000 0.511 376 M N 3.018 122.614 119.600 -0.007 0.000 2.159 376 M HA -0.182 4.280 4.480 -0.030 0.000 0.263 376 M C 1.507 177.806 176.300 -0.002 0.000 1.063 376 M CA 1.618 56.924 55.300 0.009 0.000 1.110 376 M CB 0.044 32.694 32.600 0.083 0.000 1.374 376 M HN 0.583 nan 8.290 nan 0.000 0.411 377 A N 0.077 122.910 122.820 0.022 0.000 1.873 377 A HA -0.027 4.275 4.320 -0.030 0.000 0.215 377 A C 2.266 179.863 177.584 0.021 0.000 1.186 377 A CA 1.825 53.887 52.037 0.042 0.000 0.616 377 A CB -1.089 17.937 19.000 0.045 0.000 0.823 377 A HN 0.628 nan 8.150 nan 0.000 0.442 378 A N -0.830 121.992 122.820 0.002 0.000 1.898 378 A HA 0.023 4.325 4.320 -0.030 0.000 0.216 378 A C 2.096 179.573 177.584 -0.179 0.000 1.181 378 A CA 1.679 53.729 52.037 0.022 0.000 0.620 378 A CB -0.550 18.530 19.000 0.133 0.000 0.819 378 A HN 0.507 nan 8.150 nan 0.000 0.442 379 L N -0.091 120.927 121.223 -0.342 0.000 2.056 379 L HA -0.151 4.171 4.340 -0.030 0.000 0.207 379 L C 2.486 178.994 176.870 -0.603 0.000 1.078 379 L CA 1.937 56.322 54.840 -0.759 0.000 0.749 379 L CB -0.868 40.822 42.059 -0.615 0.000 0.901 379 L HN 0.451 nan 8.230 nan 0.000 0.433 380 Q N -0.604 119.048 119.800 -0.246 0.000 2.124 380 Q HA -0.284 4.037 4.340 -0.030 0.000 0.202 380 Q C 2.238 178.171 176.000 -0.111 0.000 0.977 380 Q CA 1.868 57.589 55.803 -0.137 0.000 0.850 380 Q CB -0.124 28.575 28.738 -0.066 0.000 0.901 380 Q HN 0.523 nan 8.270 nan 0.000 0.429 381 K N 0.286 120.674 120.400 -0.019 0.000 2.025 381 K HA -0.172 4.130 4.320 -0.030 0.000 0.207 381 K C 1.941 178.514 176.600 -0.046 0.000 1.049 381 K CA 1.048 57.374 56.287 0.066 0.000 0.933 381 K CB -0.257 32.325 32.500 0.137 0.000 0.714 381 K HN 0.071 nan 8.250 nan 0.000 0.438 382 F N 0.869 120.619 119.950 -0.333 0.000 2.095 382 F HA -0.210 4.297 4.527 -0.034 0.000 0.298 382 F C 1.544 177.173 175.800 -0.285 0.000 1.104 382 F CA 1.465 59.221 58.000 -0.407 0.000 1.232 382 F CB -0.362 38.066 39.000 -0.954 0.000 0.987 382 F HN -0.024 nan 8.300 nan 0.000 0.475 383 F N 0.346 120.076 119.950 -0.367 0.000 2.102 383 F HA -0.164 4.344 4.527 -0.031 0.000 0.298 383 F C 2.545 178.132 175.800 -0.355 0.000 1.105 383 F CA 1.361 59.109 58.000 -0.419 0.000 1.239 383 F CB -1.552 37.265 39.000 -0.305 0.000 0.991 383 F HN -0.176 nan 8.300 nan 0.000 0.474 384 V N 0.093 119.943 119.914 -0.106 0.000 2.392 384 V HA -0.298 3.804 4.120 -0.030 0.000 0.249 384 V C 2.147 178.168 176.094 -0.122 0.000 1.059 384 V CA 2.052 64.272 62.300 -0.135 0.000 1.051 384 V CB -0.658 31.001 31.823 -0.274 0.000 0.658 384 V HN 0.356 nan 8.190 nan 0.000 0.455 385 E N -0.450 119.655 120.200 -0.157 0.000 2.204 385 E HA -0.194 4.138 4.350 -0.030 0.000 0.194 385 E C 1.981 178.465 176.600 -0.194 0.000 0.989 385 E CA 0.771 57.084 56.400 -0.144 0.000 0.824 385 E CB -0.084 29.546 29.700 -0.118 0.000 0.756 385 E HN 0.574 nan 8.360 nan 0.000 0.477 386 Q N -0.516 119.103 119.800 -0.303 0.000 2.365 386 Q HA 0.070 4.392 4.340 -0.030 0.000 0.203 386 Q C 0.922 176.845 176.000 -0.129 0.000 0.929 386 Q CA 0.641 56.297 55.803 -0.245 0.000 0.948 386 Q CB 0.874 29.404 28.738 -0.346 0.000 1.043 386 Q HN 0.376 nan 8.270 nan 0.000 0.505 387 G N 0.977 109.716 108.800 -0.103 0.000 2.198 387 G HA2 -0.238 3.704 3.960 -0.030 0.000 0.257 387 G HA3 -0.238 3.704 3.960 -0.030 0.000 0.257 387 G C 0.127 174.996 174.900 -0.052 0.000 1.042 387 G CA 0.459 45.520 45.100 -0.064 0.000 0.791 387 G HN 0.386 nan 8.290 nan 0.000 0.502 388 V N -4.267 115.614 119.914 -0.056 0.000 3.007 388 V HA 0.865 4.967 4.120 -0.030 0.000 0.311 388 V C -0.164 175.930 176.094 0.001 0.000 1.120 388 V CA -1.680 60.588 62.300 -0.053 0.000 0.980 388 V CB 2.214 33.954 31.823 -0.139 0.000 1.033 388 V HN 0.710 nan 8.190 nan 0.000 0.429 389 W N 5.358 126.537 121.300 -0.202 0.000 2.296 389 W HA 0.774 5.410 4.660 -0.040 0.000 0.316 389 W C -1.936 174.437 176.519 -0.244 0.000 1.022 389 W CA -0.793 56.427 57.345 -0.208 0.000 1.324 389 W CB 1.369 30.718 29.460 -0.186 0.000 1.227 389 W HN 0.642 nan 8.180 nan 0.000 0.409 390 I N 6.305 126.377 120.570 -0.831 0.000 2.499 390 I HA 0.351 4.503 4.170 -0.030 0.000 0.288 390 I C -0.016 175.626 176.117 -0.792 0.000 1.048 390 I CA -0.904 59.900 61.300 -0.826 0.000 1.062 390 I CB 2.492 39.810 38.000 -1.137 0.000 1.238 390 I HN 0.246 nan 8.210 nan 0.000 0.426 391 R N 7.605 127.726 120.500 -0.632 0.000 2.312 391 R HA 0.456 4.778 4.340 -0.030 0.000 0.310 391 R C -2.669 173.625 176.300 -0.009 0.000 1.064 391 R CA -1.491 54.401 56.100 -0.346 0.000 0.983 391 R CB 1.337 31.490 30.300 -0.245 0.000 1.139 391 R HN 0.293 nan 8.270 nan 0.000 0.536 392 P HA 0.311 nan 4.420 nan 0.000 0.278 392 P C -1.077 176.437 177.300 0.357 0.000 1.258 392 P CA -0.239 62.977 63.100 0.194 0.000 0.811 392 P CB 0.700 32.476 31.700 0.126 0.000 1.063 393 F N -3.110 116.965 119.950 0.208 0.000 2.665 393 F HA 0.600 5.108 4.527 -0.033 0.000 0.308 393 F C 0.505 176.381 175.800 0.128 0.000 1.112 393 F CA 0.007 58.101 58.000 0.156 0.000 0.972 393 F CB 0.666 39.769 39.000 0.172 0.000 1.295 393 F HN 0.753 nan 8.300 nan 0.000 0.440 394 G N 2.799 111.707 108.800 0.180 0.000 2.629 394 G HA2 -0.344 3.598 3.960 -0.030 0.000 0.313 394 G HA3 -0.344 3.598 3.960 -0.030 0.000 0.313 394 G C 0.261 175.165 174.900 0.006 0.000 1.217 394 G CA 0.669 45.810 45.100 0.069 0.000 0.994 394 G HN 0.963 nan 8.290 nan 0.000 0.549 395 K N 0.345 120.709 120.400 -0.059 0.000 2.576 395 K HA 0.491 4.793 4.320 -0.030 0.000 0.209 395 K C -0.145 176.431 176.600 -0.040 0.000 1.049 395 K CA -0.118 56.173 56.287 0.006 0.000 1.140 395 K CB 0.229 32.734 32.500 0.009 0.000 0.871 395 K HN 0.307 nan 8.250 nan 0.000 0.479 396 L N 1.492 122.621 121.223 -0.157 0.000 2.356 396 L HA 0.530 4.852 4.340 -0.030 0.000 0.277 396 L C -0.488 176.403 176.870 0.035 0.000 0.996 396 L CA -0.789 53.971 54.840 -0.132 0.000 0.822 396 L CB 1.812 43.631 42.059 -0.400 0.000 1.256 396 L HN 0.006 nan 8.230 nan 0.000 0.413 397 I N 4.275 124.920 120.570 0.125 0.000 2.390 397 I HA 0.331 4.483 4.170 -0.030 0.000 0.283 397 I C -0.964 175.241 176.117 0.147 0.000 1.016 397 I CA -0.636 60.750 61.300 0.143 0.000 1.151 397 I CB 0.842 38.950 38.000 0.180 0.000 1.293 397 I HN 0.489 nan 8.210 nan 0.000 0.458 398 Y N 5.704 125.991 120.300 -0.022 0.000 2.576 398 Y HA 0.858 5.389 4.550 -0.032 0.000 0.346 398 Y C -1.769 174.108 175.900 -0.039 0.000 1.018 398 Y CA -1.628 56.451 58.100 -0.035 0.000 1.050 398 Y CB 1.321 39.756 38.460 -0.043 0.000 1.280 398 Y HN 0.257 nan 8.280 nan 0.000 0.474 399 L N 3.651 124.852 121.223 -0.037 0.000 2.365 399 L HA 0.621 4.943 4.340 -0.030 0.000 0.273 399 L C -0.709 176.175 176.870 0.023 0.000 1.000 399 L CA -0.893 53.888 54.840 -0.100 0.000 0.819 399 L CB 2.118 44.132 42.059 -0.076 0.000 1.284 399 L HN 0.788 nan 8.230 nan 0.000 0.418 400 M N 4.784 124.401 119.600 0.027 0.000 2.400 400 M HA 0.270 4.732 4.480 -0.030 0.000 0.241 400 M C -2.657 173.715 176.300 0.120 0.000 1.158 400 M CA -1.275 54.069 55.300 0.073 0.000 0.613 400 M CB 1.602 34.205 32.600 0.005 0.000 1.615 400 M HN 0.202 nan 8.290 nan 0.000 0.371 401 P HA 0.434 nan 4.420 nan 0.000 0.278 401 P C -2.830 174.541 177.300 0.119 0.000 1.266 401 P CA -1.483 61.681 63.100 0.106 0.000 0.807 401 P CB -0.273 31.477 31.700 0.085 0.000 1.094 402 P HA 0.044 nan 4.420 nan 0.000 0.269 402 P C 0.669 178.063 177.300 0.156 0.000 1.209 402 P CA 0.236 63.333 63.100 -0.005 0.000 0.776 402 P CB -0.097 31.595 31.700 -0.013 0.000 0.876 403 Y N 1.679 121.992 120.300 0.020 0.000 2.403 403 Y HA -0.081 4.451 4.550 -0.030 0.000 0.291 403 Y C 1.842 177.790 175.900 0.080 0.000 1.143 403 Y CA 0.730 58.867 58.100 0.062 0.000 1.257 403 Y CB -1.398 37.115 38.460 0.088 0.000 0.984 403 Y HN 0.315 nan 8.280 nan 0.000 0.550 404 I N -2.275 118.427 120.570 0.221 0.000 3.735 404 I HA 0.158 4.310 4.170 -0.030 0.000 0.310 404 I C 0.767 176.958 176.117 0.123 0.000 1.270 404 I CA -0.076 61.325 61.300 0.168 0.000 1.207 404 I CB -0.324 37.777 38.000 0.168 0.000 1.013 404 I HN -0.092 nan 8.210 nan 0.000 0.452 405 I N 2.631 123.272 120.570 0.119 0.000 2.775 405 I HA 0.010 4.162 4.170 -0.030 0.000 0.290 405 I C 0.086 176.246 176.117 0.072 0.000 1.203 405 I CA 0.071 61.425 61.300 0.089 0.000 1.433 405 I CB 0.525 38.576 38.000 0.085 0.000 1.354 405 I HN 0.203 nan 8.210 nan 0.000 0.579 406 L N 9.314 130.570 121.223 0.056 0.000 2.417 406 L HA 0.185 4.507 4.340 -0.030 0.000 0.268 406 L C -1.466 175.425 176.870 0.035 0.000 1.158 406 L CA -1.341 53.525 54.840 0.042 0.000 0.819 406 L CB 0.124 42.204 42.059 0.034 0.000 1.112 406 L HN 0.516 nan 8.230 nan 0.000 0.458 407 P HA -0.257 nan 4.420 nan 0.000 0.216 407 P C 1.283 178.594 177.300 0.018 0.000 1.154 407 P CA 1.395 64.508 63.100 0.022 0.000 0.865 407 P CB 0.047 31.759 31.700 0.018 0.000 0.789 408 Q N -0.608 119.202 119.800 0.017 0.000 2.224 408 Q HA -0.179 4.143 4.340 -0.030 0.000 0.203 408 Q C 2.000 178.007 176.000 0.011 0.000 0.970 408 Q CA 1.167 56.978 55.803 0.013 0.000 0.865 408 Q CB -0.820 27.925 28.738 0.012 0.000 0.922 408 Q HN 0.349 nan 8.270 nan 0.000 0.445 409 Q N 0.702 120.511 119.800 0.015 0.000 2.083 409 Q HA 0.013 4.335 4.340 -0.030 0.000 0.198 409 Q C 2.232 178.236 176.000 0.007 0.000 0.969 409 Q CA 1.003 56.814 55.803 0.013 0.000 0.838 409 Q CB -0.011 28.741 28.738 0.025 0.000 0.900 409 Q HN 0.395 nan 8.270 nan 0.000 0.436 410 L N 1.003 122.234 121.223 0.014 0.000 2.083 410 L HA -0.223 4.098 4.340 -0.030 0.000 0.209 410 L C 2.688 179.558 176.870 0.000 0.000 1.083 410 L CA 1.188 56.033 54.840 0.009 0.000 0.752 410 L CB -0.285 41.785 42.059 0.019 0.000 0.899 410 L HN 0.405 nan 8.230 nan 0.000 0.433 411 Q N 0.613 120.416 119.800 0.006 0.000 2.096 411 Q HA -0.262 4.060 4.340 -0.030 0.000 0.204 411 Q C 2.171 178.173 176.000 0.004 0.000 0.982 411 Q CA 1.703 57.511 55.803 0.008 0.000 0.850 411 Q CB -0.116 28.629 28.738 0.011 0.000 0.901 411 Q HN 0.474 nan 8.270 nan 0.000 0.422 412 R N -0.240 120.258 120.500 -0.003 0.000 2.096 412 R HA -0.058 4.264 4.340 -0.030 0.000 0.235 412 R C 2.592 178.874 176.300 -0.030 0.000 1.127 412 R CA 1.248 57.341 56.100 -0.011 0.000 0.968 412 R CB -0.215 30.074 30.300 -0.018 0.000 0.861 412 R HN 0.270 nan 8.270 nan 0.000 0.440 413 L N -0.138 121.055 121.223 -0.050 0.000 2.005 413 L HA -0.171 4.151 4.340 -0.030 0.000 0.207 413 L C 2.640 179.464 176.870 -0.077 0.000 1.072 413 L CA 1.843 56.621 54.840 -0.103 0.000 0.744 413 L CB -0.921 41.077 42.059 -0.103 0.000 0.895 413 L HN 0.375 nan 8.230 nan 0.000 0.433 414 T N -2.362 112.175 114.554 -0.029 0.000 2.821 414 T HA -0.083 4.249 4.350 -0.030 0.000 0.267 414 T C 1.952 176.675 174.700 0.040 0.000 1.046 414 T CA 0.865 62.966 62.100 0.002 0.000 1.139 414 T CB -0.407 68.467 68.868 0.010 0.000 0.871 414 T HN 0.308 nan 8.240 nan 0.000 0.454 415 A N 2.037 124.883 122.820 0.043 0.000 1.902 415 A HA 0.311 4.613 4.320 -0.030 0.000 0.217 415 A C 2.827 180.493 177.584 0.135 0.000 1.181 415 A CA 1.859 53.941 52.037 0.075 0.000 0.623 415 A CB -1.409 17.626 19.000 0.058 0.000 0.818 415 A HN 0.711 nan 8.150 nan 0.000 0.443 416 A N -0.541 122.359 122.820 0.133 0.000 1.902 416 A HA -0.004 4.298 4.320 -0.030 0.000 0.217 416 A C 2.242 180.101 177.584 0.457 0.000 1.181 416 A CA 1.814 54.022 52.037 0.285 0.000 0.623 416 A CB -0.971 18.132 19.000 0.172 0.000 0.818 416 A HN 0.385 nan 8.150 nan 0.000 0.443 417 V N 1.034 121.098 119.914 0.250 0.000 2.255 417 V HA -0.291 3.811 4.120 -0.030 0.000 0.247 417 V C 2.371 178.613 176.094 0.248 0.000 1.051 417 V CA 2.173 64.629 62.300 0.259 0.000 1.018 417 V CB -0.956 30.921 31.823 0.090 0.000 0.641 417 V HN 0.573 nan 8.190 nan 0.000 0.445 418 N N -0.084 118.722 118.700 0.176 0.000 2.104 418 N HA -0.205 4.516 4.740 -0.030 0.000 0.190 418 N C 2.057 177.665 175.510 0.164 0.000 1.024 418 N CA 1.650 54.785 53.050 0.143 0.000 0.853 418 N CB -0.312 38.236 38.487 0.102 0.000 1.008 418 N HN 0.433 nan 8.380 nan 0.000 0.424 419 R N 0.726 121.356 120.500 0.217 0.000 2.092 419 R HA 0.021 4.343 4.340 -0.030 0.000 0.231 419 R C 2.125 178.528 176.300 0.170 0.000 1.119 419 R CA 1.167 57.400 56.100 0.223 0.000 0.970 419 R CB -0.115 30.391 30.300 0.344 0.000 0.864 419 R HN 0.148 nan 8.270 nan 0.000 0.440 420 A N 0.388 123.340 122.820 0.219 0.000 1.933 420 A HA -0.119 4.183 4.320 -0.030 0.000 0.218 420 A C 2.016 179.764 177.584 0.273 0.000 1.175 420 A CA 1.654 53.745 52.037 0.090 0.000 0.628 420 A CB -0.485 18.564 19.000 0.082 0.000 0.814 420 A HN 0.326 nan 8.150 nan 0.000 0.444 421 V N -3.394 116.678 119.914 0.264 0.000 3.623 421 V HA 0.022 4.124 4.120 -0.030 0.000 0.271 421 V C 1.565 177.720 176.094 0.102 0.000 1.248 421 V CA 1.071 63.524 62.300 0.254 0.000 1.156 421 V CB -0.399 31.533 31.823 0.182 0.000 0.870 421 V HN 0.352 nan 8.190 nan 0.000 0.453 422 Q N 2.582 122.434 119.800 0.086 0.000 2.378 422 Q HA 0.060 4.382 4.340 -0.030 0.000 0.205 422 Q C 0.398 176.385 176.000 -0.022 0.000 0.954 422 Q CA 1.373 57.188 55.803 0.021 0.000 0.901 422 Q CB -0.141 28.611 28.738 0.024 0.000 0.981 422 Q HN 1.110 nan 8.270 nan 0.000 0.483 423 D N -1.906 118.495 120.400 0.001 0.000 2.469 423 D HA 0.170 4.792 4.640 -0.030 0.000 0.251 423 D C 0.016 176.308 176.300 -0.013 0.000 1.173 423 D CA -0.364 53.582 54.000 -0.090 0.000 0.882 423 D CB 0.897 41.531 40.800 -0.278 0.000 1.129 423 D HN -0.177 nan 8.370 nan 0.000 0.549 424 E N 1.370 121.530 120.200 -0.066 0.000 2.312 424 E HA -0.334 3.998 4.350 -0.030 0.000 0.209 424 E C 1.281 177.886 176.600 0.008 0.000 1.047 424 E CA 2.065 58.451 56.400 -0.023 0.000 0.840 424 E CB -0.221 29.407 29.700 -0.120 0.000 0.738 424 E HN 0.679 nan 8.360 nan 0.000 0.478 425 T N 0.857 115.272 114.554 -0.232 0.000 2.616 425 T HA -0.249 4.083 4.350 -0.030 0.000 0.261 425 T C 1.164 175.591 174.700 -0.456 0.000 1.105 425 T CA 1.918 63.703 62.100 -0.525 0.000 1.159 425 T CB -0.496 67.688 68.868 -1.141 0.000 0.856 425 T HN 0.170 nan 8.240 nan 0.000 0.449 426 F N 0.528 120.400 119.950 -0.129 0.000 2.663 426 F HA 0.468 4.975 4.527 -0.034 0.000 0.299 426 F C 0.067 175.476 175.800 -0.652 0.000 1.143 426 F CA -1.311 56.447 58.000 -0.403 0.000 1.387 426 F CB -0.760 37.879 39.000 -0.603 0.000 1.019 426 F HN 0.043 nan 8.300 nan 0.000 0.523 427 F N -2.178 117.781 119.950 0.016 0.000 2.598 427 F HA 0.590 5.102 4.527 -0.025 0.000 0.327 427 F C 0.896 176.700 175.800 0.007 0.000 1.057 427 F CA -1.420 56.590 58.000 0.016 0.000 0.957 427 F CB 0.826 39.812 39.000 -0.024 0.000 1.278 427 F HN -0.147 nan 8.300 nan 0.000 0.484 428 C N 0.000 119.449 119.300 0.248 0.000 2.653 428 C HA 0.000 4.442 4.460 -0.030 0.000 0.325 428 C CA 0.000 59.114 59.018 0.160 0.000 1.963 428 C CB 0.000 27.823 27.740 0.138 0.000 2.134 428 C HN 0.000 nan 8.230 nan 0.000 0.568