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 1piv_1_2 DATA FIRST_RESID 6 DATA SEQUENCE ACGYSDRVLQ LTLGNSTITT QEAANSVVAY GRWPEFIRDD EANPVDQPTE DATA SEQUENCE PDVATCRFYT LDTVMWGKES KGWWWKLPDA LRDMGLFGQN MYYHYLGRSG DATA SEQUENCE YTVHVQCNAS KFHQGALGVF AIPEYCLAGD SDKQRYTSYA NANPGERGGK DATA SEQUENCE FYSQFNKDNA VTSPKREFCP VDYLLGCGVL LGNAFVYPHQ IINLRTNNSA DATA SEQUENCE TIVLPYVNAL AIDSMVKHNN WGIAILPLSP LDFAQDSSVE IPITVTIAPM DATA SEQUENCE CSEFNGLRNV TAPKFQ 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.672 177.584 0.147 0.000 1.274 6 A CA 0.000 52.103 52.037 0.109 0.000 0.836 6 A CB 0.000 19.048 19.000 0.080 0.000 0.831 7 C N -1.994 117.342 119.300 0.060 0.000 5.885 7 C HA -0.157 4.303 4.460 -0.000 0.000 0.328 7 C C 1.906 176.792 174.990 -0.175 0.000 2.433 7 C CA 2.436 61.428 59.018 -0.044 0.000 2.197 7 C CB -1.266 26.449 27.740 -0.042 0.000 3.236 7 C HN 2.900 nan 8.230 nan 0.000 0.260 8 G N -2.872 105.767 108.800 -0.269 0.000 4.254 8 G HA2 0.249 4.209 3.960 -0.000 0.000 0.221 8 G HA3 0.249 4.209 3.960 -0.000 0.000 0.221 8 G C -0.346 174.380 174.900 -0.289 0.000 0.838 8 G CA 0.071 45.016 45.100 -0.259 0.000 1.093 8 G HN 0.517 nan 8.290 nan 0.000 0.761 9 Y N 1.408 121.704 120.300 -0.006 0.000 2.357 9 Y HA 0.611 5.161 4.550 -0.000 0.000 0.340 9 Y C 0.977 176.873 175.900 -0.005 0.000 1.260 9 Y CA 0.636 58.732 58.100 -0.007 0.000 1.425 9 Y CB 1.501 39.957 38.460 -0.008 0.000 1.326 9 Y HN 0.184 nan 8.280 nan 0.000 0.580 10 S N 0.043 115.847 115.700 0.173 0.000 2.537 10 S HA 0.257 4.727 4.470 -0.000 0.000 0.270 10 S C -0.031 174.610 174.600 0.068 0.000 1.142 10 S CA -0.827 57.425 58.200 0.087 0.000 0.870 10 S CB 1.279 64.506 63.200 0.045 0.000 1.112 10 S HN 0.649 nan 8.310 nan 0.000 0.466 11 D N 1.856 122.284 120.400 0.045 0.000 2.218 11 D HA 0.007 4.647 4.640 -0.000 0.000 0.204 11 D C 1.747 178.064 176.300 0.028 0.000 0.976 11 D CA 1.087 55.107 54.000 0.033 0.000 0.853 11 D CB 0.123 40.937 40.800 0.023 0.000 0.939 11 D HN 0.544 nan 8.370 nan 0.000 0.481 12 R N -0.634 119.882 120.500 0.027 0.000 2.161 12 R HA 0.108 4.448 4.340 -0.000 0.000 0.213 12 R C 0.262 176.576 176.300 0.023 0.000 1.055 12 R CA 0.273 56.385 56.100 0.020 0.000 0.996 12 R CB 0.651 30.959 30.300 0.014 0.000 0.901 12 R HN -0.038 nan 8.270 nan 0.000 0.456 13 V N 3.003 122.936 119.914 0.031 0.000 2.328 13 V HA 0.335 4.455 4.120 -0.000 0.000 0.278 13 V C -0.441 175.676 176.094 0.038 0.000 1.021 13 V CA -0.414 61.904 62.300 0.030 0.000 0.838 13 V CB 1.325 33.165 31.823 0.029 0.000 0.999 13 V HN 0.111 nan 8.190 nan 0.000 0.447 14 L N 4.433 125.668 121.223 0.020 0.000 2.370 14 L HA 0.669 5.009 4.340 -0.000 0.000 0.266 14 L C -0.487 176.372 176.870 -0.019 0.000 1.002 14 L CA -0.569 54.277 54.840 0.010 0.000 0.818 14 L CB 2.325 44.388 42.059 0.006 0.000 1.325 14 L HN 0.563 nan 8.230 nan 0.000 0.418 15 Q N 2.797 122.590 119.800 -0.012 0.000 2.330 15 Q HA 0.642 4.982 4.340 -0.000 0.000 0.269 15 Q C -1.806 174.182 176.000 -0.019 0.000 1.022 15 Q CA -0.599 55.186 55.803 -0.031 0.000 0.796 15 Q CB 1.918 30.651 28.738 -0.008 0.000 1.271 15 Q HN 0.577 nan 8.270 nan 0.000 0.450 16 L N 3.149 124.346 121.223 -0.043 0.000 2.313 16 L HA 0.588 4.928 4.340 -0.000 0.000 0.283 16 L C -0.669 176.274 176.870 0.122 0.000 1.013 16 L CA -0.629 54.243 54.840 0.053 0.000 0.816 16 L CB 2.087 44.187 42.059 0.070 0.000 1.236 16 L HN 0.608 nan 8.230 nan 0.000 0.419 17 T N 4.620 119.255 114.554 0.134 0.000 2.840 17 T HA 0.643 4.993 4.350 -0.000 0.000 0.287 17 T C -0.485 174.266 174.700 0.085 0.000 0.991 17 T CA -0.375 61.798 62.100 0.122 0.000 0.964 17 T CB 1.378 70.278 68.868 0.053 0.000 0.954 17 T HN 0.303 nan 8.240 nan 0.000 0.438 18 L N 2.750 124.012 121.223 0.064 0.000 2.438 18 L HA 0.625 4.965 4.340 -0.000 0.000 0.270 18 L C 1.038 177.860 176.870 -0.079 0.000 0.972 18 L CA -0.414 54.371 54.840 -0.093 0.000 0.831 18 L CB 1.602 43.437 42.059 -0.373 0.000 1.273 18 L HN 0.940 nan 8.230 nan 0.000 0.405 19 G N 3.305 112.070 108.800 -0.059 0.000 2.622 19 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.307 19 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.307 19 G C 0.464 175.354 174.900 -0.016 0.000 1.226 19 G CA 0.662 45.737 45.100 -0.041 0.000 0.997 19 G HN 0.923 nan 8.290 nan 0.000 0.551 20 N N 1.065 119.755 118.700 -0.016 0.000 2.276 20 N HA 0.292 5.032 4.740 -0.000 0.000 0.212 20 N C 0.429 175.945 175.510 0.010 0.000 1.127 20 N CA 0.982 54.032 53.050 -0.001 0.000 0.834 20 N CB 0.182 38.669 38.487 -0.001 0.000 1.014 20 N HN 1.251 nan 8.380 nan 0.000 0.491 21 S N -1.299 114.421 115.700 0.033 0.000 2.519 21 S HA 0.590 5.060 4.470 -0.000 0.000 0.309 21 S C -0.607 174.071 174.600 0.131 0.000 1.100 21 S CA -0.599 57.651 58.200 0.083 0.000 1.059 21 S CB 1.783 65.071 63.200 0.145 0.000 1.008 21 S HN 0.024 nan 8.310 nan 0.000 0.478 22 T N 3.776 118.352 114.554 0.036 0.000 2.807 22 T HA 0.531 4.881 4.350 -0.000 0.000 0.279 22 T C -0.437 174.180 174.700 -0.139 0.000 0.993 22 T CA -0.459 61.632 62.100 -0.015 0.000 0.970 22 T CB 0.590 69.448 68.868 -0.015 0.000 0.950 22 T HN 0.669 nan 8.240 nan 0.000 0.441 23 I N 3.587 124.008 120.570 -0.248 0.000 2.377 23 I HA 0.419 4.589 4.170 -0.000 0.000 0.293 23 I C 0.696 176.669 176.117 -0.239 0.000 0.987 23 I CA -0.650 60.429 61.300 -0.367 0.000 1.185 23 I CB 1.818 39.368 38.000 -0.751 0.000 1.341 23 I HN 0.650 nan 8.210 nan 0.000 0.455 24 T N 1.043 115.494 114.554 -0.172 0.000 2.918 24 T HA 0.608 4.958 4.350 -0.000 0.000 0.286 24 T C -0.409 174.243 174.700 -0.082 0.000 1.026 24 T CA -0.743 61.293 62.100 -0.108 0.000 1.031 24 T CB 2.054 70.885 68.868 -0.062 0.000 1.046 24 T HN 0.571 nan 8.240 nan 0.000 0.479 25 T N 1.093 115.621 114.554 -0.044 0.000 3.109 25 T HA 0.309 4.659 4.350 -0.000 0.000 0.311 25 T C 0.195 174.896 174.700 0.002 0.000 1.011 25 T CA -0.586 61.514 62.100 -0.002 0.000 1.026 25 T CB 1.703 70.603 68.868 0.055 0.000 1.047 25 T HN 0.707 nan 8.240 nan 0.000 0.448 26 Q N 2.304 122.103 119.800 -0.001 0.000 2.425 26 Q HA 0.188 4.528 4.340 -0.000 0.000 0.204 26 Q C 0.006 176.008 176.000 0.003 0.000 0.933 26 Q CA 0.522 56.324 55.803 -0.001 0.000 0.939 26 Q CB 0.586 29.320 28.738 -0.007 0.000 1.044 26 Q HN 0.679 nan 8.270 nan 0.000 0.513 27 E N 0.493 120.696 120.200 0.005 0.000 3.666 27 E HA 0.375 4.725 4.350 -0.000 0.000 0.230 27 E C -1.277 175.327 176.600 0.006 0.000 1.235 27 E CA -0.354 56.048 56.400 0.004 0.000 1.096 27 E CB 1.281 30.979 29.700 -0.002 0.000 1.287 27 E HN 0.137 nan 8.360 nan 0.000 0.406 28 A N 0.768 123.597 122.820 0.014 0.000 2.269 28 A HA 0.778 5.098 4.320 -0.000 0.000 0.319 28 A C 0.213 177.801 177.584 0.007 0.000 1.110 28 A CA -0.421 51.625 52.037 0.015 0.000 0.847 28 A CB 0.988 20.008 19.000 0.033 0.000 1.161 28 A HN 0.395 nan 8.150 nan 0.000 0.497 29 A N 2.156 124.976 122.820 -0.001 0.000 3.232 29 A HA 0.531 4.851 4.320 -0.000 0.000 0.312 29 A C 0.530 178.110 177.584 -0.005 0.000 1.185 29 A CA -0.216 51.819 52.037 -0.003 0.000 1.011 29 A CB -0.984 18.010 19.000 -0.010 0.000 1.096 29 A HN 1.170 nan 8.150 nan 0.000 0.543 30 N N 0.190 118.893 118.700 0.005 0.000 4.307 30 N HA -0.210 4.530 4.740 -0.000 0.000 0.264 30 N C -0.144 175.369 175.510 0.005 0.000 0.892 30 N CA 1.524 54.578 53.050 0.008 0.000 0.997 30 N CB -0.779 37.709 38.487 0.002 0.000 0.808 30 N HN 1.324 nan 8.380 nan 0.000 0.600 31 S N -1.446 114.258 115.700 0.006 0.000 2.541 31 S HA 0.673 5.143 4.470 -0.000 0.000 0.271 31 S C -0.891 173.699 174.600 -0.017 0.000 1.133 31 S CA -0.758 57.441 58.200 -0.001 0.000 0.876 31 S CB 1.971 65.191 63.200 0.032 0.000 1.105 31 S HN 0.500 nan 8.310 nan 0.000 0.470 32 V N 2.152 122.029 119.914 -0.062 0.000 2.427 32 V HA 0.493 4.613 4.120 -0.000 0.000 0.286 32 V C -0.476 175.554 176.094 -0.107 0.000 1.034 32 V CA -0.601 61.644 62.300 -0.092 0.000 0.893 32 V CB 1.559 33.289 31.823 -0.156 0.000 0.982 32 V HN 0.814 nan 8.190 nan 0.000 0.452 33 V N 4.755 124.630 119.914 -0.066 0.000 2.311 33 V HA 0.499 4.619 4.120 -0.000 0.000 0.275 33 V C 0.710 176.744 176.094 -0.100 0.000 1.022 33 V CA -0.791 61.451 62.300 -0.096 0.000 0.830 33 V CB 1.249 33.114 31.823 0.068 0.000 1.012 33 V HN 0.992 nan 8.190 nan 0.000 0.452 34 A N 4.508 127.214 122.820 -0.190 0.000 2.561 34 A HA 0.316 4.636 4.320 -0.000 0.000 0.251 34 A C 0.428 177.982 177.584 -0.049 0.000 1.062 34 A CA 0.319 52.212 52.037 -0.239 0.000 0.761 34 A CB -0.853 17.959 19.000 -0.312 0.000 0.986 34 A HN 1.085 nan 8.150 nan 0.000 0.510 35 Y N 0.405 120.767 120.300 0.103 0.000 4.324 35 Y HA -0.279 4.271 4.550 -0.000 0.000 0.224 35 Y C 1.694 177.646 175.900 0.088 0.000 1.113 35 Y CA 1.429 59.594 58.100 0.108 0.000 1.887 35 Y CB -1.824 36.718 38.460 0.138 0.000 1.602 35 Y HN 2.139 nan 8.280 nan 0.000 0.654 36 G N -0.422 108.476 108.800 0.164 0.000 2.168 36 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.257 36 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.257 36 G C 0.233 175.236 174.900 0.172 0.000 0.997 36 G CA 0.329 45.517 45.100 0.147 0.000 0.708 36 G HN 0.344 nan 8.290 nan 0.000 0.520 37 R N -0.491 120.119 120.500 0.182 0.000 2.288 37 R HA 0.227 4.566 4.340 -0.000 0.000 0.326 37 R C -0.024 176.374 176.300 0.163 0.000 0.959 37 R CA -0.840 55.372 56.100 0.185 0.000 0.834 37 R CB 0.850 31.262 30.300 0.187 0.000 1.157 37 R HN 0.346 nan 8.270 nan 0.000 0.470 38 W N 5.523 126.841 121.300 0.031 0.000 2.190 38 W HA 0.154 4.814 4.660 0.000 0.000 0.330 38 W C -1.968 174.546 176.519 -0.008 0.000 1.299 38 W CA -1.483 55.861 57.345 -0.001 0.000 1.215 38 W CB 0.795 30.248 29.460 -0.013 0.000 1.147 38 W HN 0.303 nan 8.180 nan 0.000 0.563 39 P HA -0.089 nan 4.420 nan 0.000 0.263 39 P C -0.951 176.344 177.300 -0.008 0.000 1.175 39 P CA 0.969 63.998 63.100 -0.119 0.000 0.761 39 P CB 0.441 31.972 31.700 -0.281 0.000 0.794 40 E N 1.476 121.635 120.200 -0.068 0.000 2.429 40 E HA 0.526 4.876 4.350 -0.000 0.000 0.276 40 E C -1.173 175.317 176.600 -0.185 0.000 0.953 40 E CA -0.924 55.435 56.400 -0.068 0.000 0.787 40 E CB 0.811 30.547 29.700 0.061 0.000 1.307 40 E HN 0.063 nan 8.360 nan 0.000 0.458 41 F N 0.800 120.742 119.950 -0.014 0.000 2.382 41 F HA 0.320 4.847 4.527 -0.000 0.000 0.331 41 F C 0.819 176.593 175.800 -0.044 0.000 1.121 41 F CA -0.666 57.303 58.000 -0.052 0.000 1.183 41 F CB 0.653 39.624 39.000 -0.048 0.000 1.207 41 F HN 0.325 nan 8.300 nan 0.000 0.555 42 I N 3.298 123.957 120.570 0.148 0.000 2.769 42 I HA -0.045 4.125 4.170 -0.000 0.000 0.285 42 I C 0.476 176.635 176.117 0.070 0.000 1.173 42 I CA 0.277 61.618 61.300 0.068 0.000 1.389 42 I CB -0.130 37.879 38.000 0.015 0.000 1.404 42 I HN 0.434 nan 8.210 nan 0.000 0.544 43 R N 4.776 125.313 120.500 0.060 0.000 2.623 43 R HA -0.037 4.303 4.340 -0.000 0.000 0.271 43 R C 0.978 177.295 176.300 0.028 0.000 1.043 43 R CA -0.227 55.899 56.100 0.045 0.000 1.083 43 R CB 0.329 30.655 30.300 0.043 0.000 0.974 43 R HN 0.512 nan 8.270 nan 0.000 0.436 44 D N 1.524 121.936 120.400 0.019 0.000 2.203 44 D HA -0.205 4.435 4.640 -0.000 0.000 0.199 44 D C 1.055 177.364 176.300 0.015 0.000 0.997 44 D CA 1.645 55.653 54.000 0.012 0.000 0.863 44 D CB -0.069 40.736 40.800 0.007 0.000 0.928 44 D HN 0.636 nan 8.370 nan 0.000 0.458 45 D N -0.317 120.094 120.400 0.018 0.000 2.340 45 D HA -0.053 4.587 4.640 -0.000 0.000 0.220 45 D C 0.920 177.233 176.300 0.022 0.000 1.039 45 D CA 0.295 54.306 54.000 0.019 0.000 0.866 45 D CB -0.223 40.588 40.800 0.018 0.000 0.913 45 D HN 0.222 nan 8.370 nan 0.000 0.523 46 E N -0.408 119.807 120.200 0.025 0.000 2.601 46 E HA 0.305 4.655 4.350 -0.000 0.000 0.219 46 E C 0.136 176.751 176.600 0.025 0.000 0.964 46 E CA -0.327 56.090 56.400 0.028 0.000 1.050 46 E CB 1.188 30.909 29.700 0.035 0.000 1.068 46 E HN 0.255 nan 8.360 nan 0.000 0.496 47 A N 1.416 124.248 122.820 0.020 0.000 2.462 47 A HA 0.088 4.408 4.320 -0.000 0.000 0.243 47 A C 0.612 178.206 177.584 0.018 0.000 1.076 47 A CA 0.167 52.214 52.037 0.015 0.000 0.773 47 A CB 0.332 19.340 19.000 0.012 0.000 1.010 47 A HN 0.255 nan 8.150 nan 0.000 0.493 48 N N 0.822 119.532 118.700 0.016 0.000 2.663 48 N HA 0.102 4.842 4.740 -0.000 0.000 0.250 48 N C -1.936 173.592 175.510 0.029 0.000 1.043 48 N CA -0.117 52.947 53.050 0.023 0.000 0.929 48 N CB 0.178 38.681 38.487 0.025 0.000 1.665 48 N HN 0.532 nan 8.380 nan 0.000 0.484 49 P HA 0.064 nan 4.420 nan 0.000 0.271 49 P C 1.055 178.378 177.300 0.038 0.000 1.226 49 P CA 0.021 63.147 63.100 0.043 0.000 0.765 49 P CB 1.365 33.089 31.700 0.040 0.000 0.835 50 V N -0.052 119.888 119.914 0.044 0.000 2.871 50 V HA -0.051 4.069 4.120 -0.000 0.000 0.256 50 V C 0.725 176.840 176.094 0.035 0.000 1.082 50 V CA 0.657 62.977 62.300 0.035 0.000 1.105 50 V CB -1.151 30.693 31.823 0.034 0.000 0.713 50 V HN 0.560 nan 8.190 nan 0.000 0.473 51 D N 1.123 121.552 120.400 0.048 0.000 2.414 51 D HA 0.042 4.682 4.640 -0.000 0.000 0.242 51 D C 0.224 176.549 176.300 0.042 0.000 1.129 51 D CA -0.355 53.675 54.000 0.051 0.000 0.885 51 D CB 1.081 41.926 40.800 0.075 0.000 1.198 51 D HN 0.376 nan 8.370 nan 0.000 0.437 52 Q N 2.442 122.263 119.800 0.034 0.000 2.264 52 Q HA 0.116 4.456 4.340 -0.000 0.000 0.296 52 Q C -2.245 173.775 176.000 0.033 0.000 1.103 52 Q CA -0.679 55.138 55.803 0.022 0.000 0.967 52 Q CB 0.267 29.016 28.738 0.018 0.000 1.090 52 Q HN 0.300 nan 8.270 nan 0.000 0.379 53 P HA 0.134 nan 4.420 nan 0.000 0.272 53 P C -0.978 176.342 177.300 0.032 0.000 1.240 53 P CA -0.305 62.806 63.100 0.018 0.000 0.791 53 P CB 0.645 32.337 31.700 -0.013 0.000 0.978 54 T N 0.964 115.555 114.554 0.062 0.000 2.767 54 T HA 0.330 4.680 4.350 -0.000 0.000 0.284 54 T C -0.207 174.579 174.700 0.144 0.000 0.973 54 T CA -0.488 61.672 62.100 0.100 0.000 0.996 54 T CB 0.444 69.392 68.868 0.133 0.000 0.927 54 T HN 0.299 nan 8.240 nan 0.000 0.456 55 E N 3.452 123.714 120.200 0.103 0.000 2.346 55 E HA 0.220 4.570 4.350 -0.000 0.000 0.239 55 E C -1.661 175.033 176.600 0.156 0.000 0.943 55 E CA -1.929 54.561 56.400 0.149 0.000 0.751 55 E CB 1.252 30.957 29.700 0.009 0.000 1.241 55 E HN 0.377 nan 8.360 nan 0.000 0.423 56 P HA -0.127 nan 4.420 nan 0.000 0.225 56 P C 0.319 177.707 177.300 0.147 0.000 1.148 56 P CA 0.786 63.986 63.100 0.167 0.000 0.779 56 P CB 0.260 32.076 31.700 0.194 0.000 0.780 57 D N -0.691 119.813 120.400 0.174 0.000 3.771 57 D HA -0.280 4.360 4.640 -0.000 0.000 0.145 57 D C 1.306 177.664 176.300 0.097 0.000 0.892 57 D CA 2.906 56.990 54.000 0.139 0.000 1.080 57 D CB -1.113 39.751 40.800 0.107 0.000 0.498 57 D HN -0.042 nan 8.370 nan 0.000 0.499 58 V N -1.989 117.962 119.914 0.061 0.000 2.439 58 V HA -0.121 3.999 4.120 -0.000 0.000 0.253 58 V C 2.390 178.507 176.094 0.039 0.000 1.074 58 V CA 3.263 65.582 62.300 0.030 0.000 1.076 58 V CB -1.692 30.144 31.823 0.022 0.000 0.664 58 V HN 0.716 nan 8.190 nan 0.000 0.461 59 A N 0.925 123.791 122.820 0.077 0.000 2.066 59 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 59 A C 2.363 180.056 177.584 0.181 0.000 1.157 59 A CA 2.211 54.312 52.037 0.107 0.000 0.670 59 A CB -0.640 18.425 19.000 0.109 0.000 0.804 59 A HN 0.830 nan 8.150 nan 0.000 0.453 60 T N -5.786 108.895 114.554 0.211 0.000 2.989 60 T HA 0.073 4.423 4.350 -0.000 0.000 0.250 60 T C 0.611 175.442 174.700 0.219 0.000 0.981 60 T CA 0.421 62.736 62.100 0.359 0.000 0.980 60 T CB -0.552 68.619 68.868 0.506 0.000 1.133 60 T HN 0.198 nan 8.240 nan 0.000 0.489 61 C N 4.334 123.682 119.300 0.080 0.000 2.400 61 C HA 0.730 5.190 4.460 -0.000 0.000 0.457 61 C C 0.623 175.495 174.990 -0.197 0.000 1.020 61 C CA -1.192 57.784 59.018 -0.070 0.000 1.258 61 C CB -2.395 25.317 27.740 -0.046 0.000 1.532 61 C HN 0.680 nan 8.230 nan 0.000 0.537 62 R N -0.664 119.637 120.500 -0.332 0.000 2.733 62 R HA 0.558 4.898 4.340 -0.000 0.000 0.272 62 R C -1.389 174.525 176.300 -0.644 0.000 1.029 62 R CA -0.858 54.964 56.100 -0.463 0.000 0.888 62 R CB 0.513 30.609 30.300 -0.339 0.000 1.251 62 R HN 0.028 nan 8.270 nan 0.000 0.464 63 F N 2.065 121.796 119.950 -0.365 0.000 2.468 63 F HA 0.249 4.776 4.527 -0.000 0.000 0.356 63 F C -0.415 175.177 175.800 -0.348 0.000 1.167 63 F CA 0.005 57.821 58.000 -0.307 0.000 1.135 63 F CB 0.022 38.913 39.000 -0.183 0.000 1.197 63 F HN 0.283 nan 8.300 nan 0.000 0.569 64 Y N 1.343 121.706 120.300 0.105 0.000 2.404 64 Y HA 0.250 4.800 4.550 0.000 0.000 0.344 64 Y C 0.865 176.773 175.900 0.013 0.000 0.995 64 Y CA -0.730 57.395 58.100 0.041 0.000 1.201 64 Y CB 0.436 38.893 38.460 -0.005 0.000 1.151 64 Y HN 0.327 nan 8.280 nan 0.000 0.517 65 T N 5.803 120.437 114.554 0.134 0.000 2.749 65 T HA 0.391 4.741 4.350 -0.000 0.000 0.295 65 T C 0.346 175.047 174.700 0.002 0.000 0.936 65 T CA -0.591 61.526 62.100 0.028 0.000 1.060 65 T CB 0.012 68.879 68.868 -0.002 0.000 0.904 65 T HN 0.376 nan 8.240 nan 0.000 0.500 66 L N 2.165 123.343 121.223 -0.075 0.000 2.456 66 L HA 0.346 4.686 4.340 -0.000 0.000 0.257 66 L C 0.683 177.518 176.870 -0.058 0.000 1.162 66 L CA -1.113 53.675 54.840 -0.087 0.000 0.808 66 L CB 0.298 42.237 42.059 -0.201 0.000 1.136 66 L HN 0.463 nan 8.230 nan 0.000 0.466 67 D N 0.971 121.363 120.400 -0.013 0.000 2.531 67 D HA 0.008 4.648 4.640 -0.000 0.000 0.239 67 D C 0.011 176.311 176.300 -0.000 0.000 1.144 67 D CA 0.414 54.417 54.000 0.006 0.000 0.869 67 D CB 0.611 41.430 40.800 0.032 0.000 1.160 67 D HN 0.438 nan 8.370 nan 0.000 0.484 68 T N 1.603 116.146 114.554 -0.018 0.000 2.928 68 T HA 0.267 4.617 4.350 -0.000 0.000 0.305 68 T C 0.523 175.214 174.700 -0.015 0.000 1.035 68 T CA -0.529 61.550 62.100 -0.035 0.000 1.145 68 T CB 0.607 69.452 68.868 -0.038 0.000 0.963 68 T HN 0.212 nan 8.240 nan 0.000 0.545 69 V N 1.805 121.683 119.914 -0.060 0.000 2.732 69 V HA 0.699 4.819 4.120 -0.000 0.000 0.310 69 V C -0.245 175.818 176.094 -0.053 0.000 1.053 69 V CA -1.207 61.053 62.300 -0.066 0.000 0.957 69 V CB 1.681 33.351 31.823 -0.256 0.000 1.018 69 V HN 0.628 nan 8.190 nan 0.000 0.452 70 M N 3.494 123.146 119.600 0.086 0.000 2.238 70 M HA 0.356 4.836 4.480 -0.000 0.000 0.350 70 M C -1.000 175.529 176.300 0.381 0.000 1.138 70 M CA -0.298 55.100 55.300 0.164 0.000 1.040 70 M CB 1.405 34.097 32.600 0.152 0.000 1.639 70 M HN 1.026 nan 8.290 nan 0.000 0.451 71 W N 3.894 125.277 121.300 0.138 0.000 2.316 71 W HA 0.661 5.321 4.660 -0.000 0.000 0.308 71 W C -0.526 176.125 176.519 0.220 0.000 1.106 71 W CA -0.750 56.778 57.345 0.305 0.000 1.262 71 W CB 0.935 30.524 29.460 0.215 0.000 1.233 71 W HN 0.684 nan 8.180 nan 0.000 0.447 72 G N 4.017 113.078 108.800 0.435 0.000 2.714 72 G HA2 0.237 4.197 3.960 -0.000 0.000 0.292 72 G HA3 0.237 4.197 3.960 -0.000 0.000 0.292 72 G C 0.150 175.149 174.900 0.165 0.000 1.308 72 G CA -0.717 44.479 45.100 0.159 0.000 0.964 72 G HN 0.384 nan 8.290 nan 0.000 0.484 73 K N -0.289 120.160 120.400 0.082 0.000 2.281 73 K HA -0.079 4.241 4.320 -0.000 0.000 0.203 73 K C 1.164 177.845 176.600 0.136 0.000 1.046 73 K CA 1.030 57.377 56.287 0.101 0.000 0.938 73 K CB 0.240 32.778 32.500 0.063 0.000 0.737 73 K HN 0.375 nan 8.250 nan 0.000 0.458 74 E N 0.393 120.674 120.200 0.134 0.000 2.474 74 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 74 E C -0.153 176.507 176.600 0.100 0.000 1.039 74 E CA 0.075 56.541 56.400 0.110 0.000 0.881 74 E CB 0.529 30.281 29.700 0.088 0.000 0.970 74 E HN -0.010 nan 8.360 nan 0.000 0.486 75 S N 2.403 118.201 115.700 0.163 0.000 2.509 75 S HA 0.044 4.514 4.470 -0.000 0.000 0.287 75 S C 1.230 175.740 174.600 -0.150 0.000 1.248 75 S CA -0.002 58.215 58.200 0.028 0.000 1.089 75 S CB 0.573 63.934 63.200 0.268 0.000 0.900 75 S HN 0.034 nan 8.310 nan 0.000 0.496 76 K N 2.033 122.269 120.400 -0.273 0.000 2.400 76 K HA 0.235 4.555 4.320 -0.000 0.000 0.194 76 K C 1.080 177.475 176.600 -0.342 0.000 1.033 76 K CA 0.316 56.473 56.287 -0.218 0.000 1.021 76 K CB -0.008 32.439 32.500 -0.089 0.000 0.808 76 K HN 0.844 nan 8.250 nan 0.000 0.505 77 G N 0.447 108.811 108.800 -0.727 0.000 2.316 77 G HA2 0.075 4.035 3.960 -0.000 0.000 0.468 77 G HA3 0.075 4.035 3.960 -0.000 0.000 0.468 77 G C -1.736 172.931 174.900 -0.387 0.000 1.523 77 G CA -1.085 43.717 45.100 -0.497 0.000 0.972 77 G HN 0.021 nan 8.290 nan 0.000 0.667 78 W N 0.511 121.942 121.300 0.218 0.000 2.844 78 W HA 0.752 5.412 4.660 -0.000 0.000 0.340 78 W C -0.319 176.183 176.519 -0.028 0.000 1.093 78 W CA -1.282 55.983 57.345 -0.132 0.000 1.212 78 W CB 2.207 31.441 29.460 -0.376 0.000 1.422 78 W HN 0.856 nan 8.180 nan 0.000 0.515 79 W N 1.268 122.382 121.300 -0.309 0.000 3.033 79 W HA 0.659 5.319 4.660 -0.000 0.000 0.336 79 W C -1.776 174.501 176.519 -0.403 0.000 1.173 79 W CA -1.693 55.560 57.345 -0.153 0.000 1.185 79 W CB 1.096 30.494 29.460 -0.104 0.000 1.425 79 W HN 0.417 nan 8.180 nan 0.000 0.536 80 W N 1.746 123.277 121.300 0.386 0.000 3.031 80 W HA 0.406 5.066 4.660 0.000 0.000 0.337 80 W C -0.545 176.181 176.519 0.346 0.000 1.187 80 W CA -0.989 56.485 57.345 0.215 0.000 1.166 80 W CB 2.608 32.098 29.460 0.049 0.000 1.437 80 W HN 0.042 nan 8.180 nan 0.000 0.551 81 K N 2.228 122.918 120.400 0.483 0.000 2.318 81 K HA 0.681 5.001 4.320 -0.000 0.000 0.249 81 K C -0.855 175.866 176.600 0.203 0.000 0.942 81 K CA -1.014 55.477 56.287 0.340 0.000 0.808 81 K CB 2.326 35.015 32.500 0.315 0.000 1.189 81 K HN 0.390 nan 8.250 nan 0.000 0.428 82 L N 3.597 124.899 121.223 0.131 0.000 2.346 82 L HA 0.382 4.722 4.340 -0.000 0.000 0.276 82 L C -1.420 175.546 176.870 0.160 0.000 1.006 82 L CA -1.866 52.984 54.840 0.016 0.000 0.817 82 L CB 2.466 44.317 42.059 -0.347 0.000 1.272 82 L HN 0.360 nan 8.230 nan 0.000 0.421 83 P HA -0.106 nan 4.420 nan 0.000 0.242 83 P C 0.670 178.104 177.300 0.223 0.000 1.197 83 P CA 0.575 63.856 63.100 0.302 0.000 0.765 83 P CB 0.398 32.419 31.700 0.534 0.000 0.936 84 D N 1.789 122.297 120.400 0.180 0.000 2.133 84 D HA -0.225 4.415 4.640 -0.000 0.000 0.192 84 D C 2.086 178.459 176.300 0.121 0.000 1.001 84 D CA 2.035 56.130 54.000 0.159 0.000 0.844 84 D CB -0.650 40.247 40.800 0.161 0.000 0.944 84 D HN 0.075 nan 8.370 nan 0.000 0.447 85 A N -0.354 122.534 122.820 0.113 0.000 2.032 85 A HA -0.105 4.215 4.320 -0.000 0.000 0.221 85 A C 2.210 179.805 177.584 0.018 0.000 1.165 85 A CA 1.255 53.339 52.037 0.079 0.000 0.645 85 A CB -0.586 18.429 19.000 0.025 0.000 0.807 85 A HN 0.443 nan 8.150 nan 0.000 0.453 86 L N -0.845 120.402 121.223 0.040 0.000 2.640 86 L HA 0.057 4.397 4.340 -0.000 0.000 0.230 86 L C 2.193 179.162 176.870 0.166 0.000 1.123 86 L CA 0.381 55.241 54.840 0.033 0.000 0.900 86 L CB -0.197 41.821 42.059 -0.069 0.000 1.146 86 L HN 0.513 nan 8.230 nan 0.000 0.484 87 R N -0.376 120.218 120.500 0.158 0.000 2.211 87 R HA -0.159 4.181 4.340 -0.000 0.000 0.240 87 R C 0.354 176.763 176.300 0.182 0.000 1.144 87 R CA 1.614 57.794 56.100 0.134 0.000 0.992 87 R CB -0.424 29.988 30.300 0.186 0.000 0.869 87 R HN 0.263 nan 8.270 nan 0.000 0.462 88 D N -0.158 120.307 120.400 0.109 0.000 2.440 88 D HA 0.122 4.762 4.640 -0.000 0.000 0.216 88 D C -0.202 176.097 176.300 -0.001 0.000 1.150 88 D CA 0.010 54.060 54.000 0.083 0.000 0.832 88 D CB 0.445 41.276 40.800 0.051 0.000 0.992 88 D HN 0.131 nan 8.370 nan 0.000 0.502 89 M N 1.201 120.742 119.600 -0.099 0.000 2.261 89 M HA 0.271 4.751 4.480 -0.000 0.000 0.349 89 M C 1.352 177.449 176.300 -0.337 0.000 1.305 89 M CA -0.029 55.045 55.300 -0.377 0.000 1.240 89 M CB 0.029 32.095 32.600 -0.891 0.000 1.394 89 M HN 0.100 nan 8.290 nan 0.000 0.438 90 G N 3.378 112.145 108.800 -0.055 0.000 2.627 90 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.312 90 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.312 90 G C 0.834 175.809 174.900 0.125 0.000 1.299 90 G CA 0.215 45.380 45.100 0.109 0.000 0.989 90 G HN 0.672 nan 8.290 nan 0.000 0.547 91 L N -0.098 121.240 121.223 0.190 0.000 2.376 91 L HA 0.121 4.461 4.340 -0.000 0.000 0.219 91 L C 2.563 179.524 176.870 0.153 0.000 1.133 91 L CA 1.129 56.060 54.840 0.151 0.000 0.816 91 L CB -0.376 41.772 42.059 0.147 0.000 0.933 91 L HN 0.474 nan 8.230 nan 0.000 0.449 92 F N 0.988 120.991 119.950 0.089 0.000 2.102 92 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 92 F C 2.267 178.072 175.800 0.009 0.000 1.105 92 F CA 1.594 59.646 58.000 0.087 0.000 1.239 92 F CB -0.629 38.428 39.000 0.094 0.000 0.991 92 F HN -0.005 nan 8.300 nan 0.000 0.474 93 G N -0.073 108.749 108.800 0.036 0.000 2.476 93 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 93 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 93 G C 1.497 176.386 174.900 -0.019 0.000 1.164 93 G CA 0.859 45.942 45.100 -0.029 0.000 0.768 93 G HN 0.344 nan 8.290 nan 0.000 0.560 94 Q N 0.659 120.497 119.800 0.064 0.000 2.061 94 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 94 Q C 2.513 178.562 176.000 0.081 0.000 0.984 94 Q CA 1.074 56.970 55.803 0.156 0.000 0.846 94 Q CB -0.660 28.174 28.738 0.159 0.000 0.902 94 Q HN 0.475 nan 8.270 nan 0.000 0.421 95 N N 0.408 118.992 118.700 -0.193 0.000 2.120 95 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 95 N C 1.804 176.965 175.510 -0.583 0.000 1.024 95 N CA 1.093 53.835 53.050 -0.513 0.000 0.852 95 N CB -0.234 37.609 38.487 -1.073 0.000 1.003 95 N HN 0.277 nan 8.380 nan 0.000 0.424 96 M N -0.255 118.990 119.600 -0.591 0.000 2.080 96 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 96 M C 1.362 177.548 176.300 -0.191 0.000 1.068 96 M CA 1.663 56.748 55.300 -0.358 0.000 1.109 96 M CB -0.085 32.159 32.600 -0.593 0.000 1.342 96 M HN 0.059 nan 8.290 nan 0.000 0.405 97 Y N -1.437 118.844 120.300 -0.031 0.000 2.475 97 Y HA -0.078 4.472 4.550 0.000 0.000 0.289 97 Y C 1.577 177.407 175.900 -0.117 0.000 1.121 97 Y CA 0.874 58.948 58.100 -0.044 0.000 1.257 97 Y CB -0.507 37.900 38.460 -0.089 0.000 1.026 97 Y HN 0.268 nan 8.280 nan 0.000 0.555 98 Y N -1.217 119.108 120.300 0.041 0.000 2.544 98 Y HA 0.007 4.557 4.550 0.000 0.000 0.286 98 Y C 0.158 175.939 175.900 -0.198 0.000 1.141 98 Y CA 0.387 58.419 58.100 -0.113 0.000 1.299 98 Y CB -0.219 38.087 38.460 -0.256 0.000 1.030 98 Y HN 0.067 nan 8.280 nan 0.000 0.543 99 H N -2.907 116.258 119.070 0.159 0.000 2.524 99 H HA 0.123 4.679 4.556 0.000 0.000 0.353 99 H C 0.248 175.712 175.328 0.228 0.000 1.136 99 H CA -0.890 55.267 56.048 0.183 0.000 1.193 99 H CB 0.876 30.744 29.762 0.177 0.000 1.558 99 H HN -0.073 nan 8.280 nan 0.000 0.515 100 Y N 2.296 122.732 120.300 0.226 0.000 2.224 100 Y HA 0.044 4.594 4.550 -0.000 0.000 0.289 100 Y C -0.461 175.542 175.900 0.171 0.000 1.146 100 Y CA 1.280 59.478 58.100 0.165 0.000 1.182 100 Y CB 0.036 38.571 38.460 0.126 0.000 0.983 100 Y HN 0.392 nan 8.280 nan 0.000 0.524 101 L N -0.098 121.124 121.223 -0.002 0.000 2.362 101 L HA 0.729 5.069 4.340 -0.000 0.000 0.271 101 L C -0.095 176.784 176.870 0.015 0.000 1.002 101 L CA -0.607 54.150 54.840 -0.138 0.000 0.818 101 L CB 2.229 44.118 42.059 -0.283 0.000 1.298 101 L HN 0.071 nan 8.230 nan 0.000 0.420 102 G N 1.494 110.253 108.800 -0.069 0.000 2.766 102 G HA2 0.678 4.638 3.960 -0.000 0.000 0.297 102 G HA3 0.678 4.638 3.960 -0.000 0.000 0.297 102 G C -1.722 172.960 174.900 -0.365 0.000 1.431 102 G CA -0.709 44.241 45.100 -0.250 0.000 1.042 102 G HN 0.670 nan 8.290 nan 0.000 0.542 103 R N -0.327 119.802 120.500 -0.618 0.000 2.750 103 R HA 0.892 5.232 4.340 -0.000 0.000 0.281 103 R C -0.948 174.989 176.300 -0.605 0.000 0.972 103 R CA -0.849 54.789 56.100 -0.769 0.000 0.912 103 R CB 2.333 31.896 30.300 -1.228 0.000 1.187 103 R HN 0.612 nan 8.270 nan 0.000 0.464 104 S N 0.795 116.261 115.700 -0.391 0.000 2.535 104 S HA 0.647 5.117 4.470 -0.000 0.000 0.272 104 S C -0.726 173.599 174.600 -0.458 0.000 1.149 104 S CA -0.331 57.629 58.200 -0.399 0.000 0.888 104 S CB 1.431 64.437 63.200 -0.324 0.000 1.110 104 S HN 0.982 nan 8.310 nan 0.000 0.463 105 G N 1.517 109.998 108.800 -0.533 0.000 2.537 105 G HA2 0.703 4.663 3.960 -0.000 0.000 0.297 105 G HA3 0.703 4.663 3.960 -0.000 0.000 0.297 105 G C -1.804 172.556 174.900 -0.900 0.000 1.310 105 G CA -0.384 44.410 45.100 -0.510 0.000 1.027 105 G HN 0.619 nan 8.290 nan 0.000 0.505 106 Y N -2.011 118.137 120.300 -0.253 0.000 2.519 106 Y HA 0.407 4.957 4.550 0.000 0.000 0.336 106 Y C 0.011 175.715 175.900 -0.327 0.000 1.089 106 Y CA -0.855 57.075 58.100 -0.284 0.000 1.025 106 Y CB 2.143 40.445 38.460 -0.264 0.000 1.318 106 Y HN 0.428 nan 8.280 nan 0.000 0.452 107 T N 3.140 117.623 114.554 -0.118 0.000 2.743 107 T HA 0.502 4.852 4.350 -0.000 0.000 0.292 107 T C -0.586 174.126 174.700 0.020 0.000 0.972 107 T CA -0.552 61.489 62.100 -0.098 0.000 0.967 107 T CB 0.474 69.309 68.868 -0.055 0.000 0.926 107 T HN 0.326 nan 8.240 nan 0.000 0.459 108 V N 4.343 124.233 119.914 -0.040 0.000 2.370 108 V HA 0.313 4.433 4.120 -0.000 0.000 0.279 108 V C -0.329 175.781 176.094 0.026 0.000 1.029 108 V CA -0.723 61.550 62.300 -0.045 0.000 0.870 108 V CB 0.880 32.604 31.823 -0.164 0.000 0.984 108 V HN 0.831 nan 8.190 nan 0.000 0.451 109 H N 3.680 122.700 119.070 -0.083 0.000 2.792 109 H HA 0.576 5.132 4.556 0.000 0.000 0.298 109 H C -0.821 174.403 175.328 -0.174 0.000 1.042 109 H CA -0.358 55.610 56.048 -0.133 0.000 1.300 109 H CB 1.361 31.012 29.762 -0.185 0.000 1.431 109 H HN 0.438 nan 8.280 nan 0.000 0.496 110 V N 5.711 125.363 119.914 -0.437 0.000 2.432 110 V HA 0.231 4.351 4.120 -0.000 0.000 0.275 110 V C -0.076 175.729 176.094 -0.482 0.000 1.043 110 V CA -0.462 61.601 62.300 -0.395 0.000 0.925 110 V CB 1.267 32.919 31.823 -0.285 0.000 0.985 110 V HN 0.768 nan 8.190 nan 0.000 0.466 111 Q N 3.303 122.894 119.800 -0.348 0.000 2.348 111 Q HA 0.594 4.934 4.340 -0.000 0.000 0.265 111 Q C -0.810 175.096 176.000 -0.156 0.000 0.998 111 Q CA -0.190 55.459 55.803 -0.256 0.000 0.831 111 Q CB 1.951 30.578 28.738 -0.185 0.000 1.251 111 Q HN 0.772 nan 8.270 nan 0.000 0.456 112 C N 4.936 124.172 119.300 -0.107 0.000 3.171 112 C HA 0.374 4.834 4.460 -0.000 0.000 0.336 112 C C -1.174 173.806 174.990 -0.016 0.000 1.035 112 C CA -0.757 58.243 59.018 -0.030 0.000 1.361 112 C CB -0.288 27.480 27.740 0.046 0.000 1.804 112 C HN 0.986 nan 8.230 nan 0.000 0.535 113 N N 3.632 122.303 118.700 -0.048 0.000 2.492 113 N HA 0.783 5.523 4.740 -0.000 0.000 0.289 113 N C -0.000 175.430 175.510 -0.134 0.000 1.133 113 N CA 0.084 53.092 53.050 -0.069 0.000 0.961 113 N CB 2.374 40.818 38.487 -0.071 0.000 1.186 113 N HN 0.652 nan 8.380 nan 0.000 0.493 114 A N 1.235 123.945 122.820 -0.184 0.000 2.043 114 A HA 0.620 4.940 4.320 -0.000 0.000 0.183 114 A C -0.325 177.037 177.584 -0.370 0.000 1.568 114 A CA 0.533 52.313 52.037 -0.429 0.000 1.796 114 A CB -0.166 18.533 19.000 -0.503 0.000 1.908 114 A HN 1.065 nan 8.150 nan 0.000 0.851 115 S N -1.750 113.830 115.700 -0.199 0.000 2.595 115 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 115 S C -0.329 174.393 174.600 0.203 0.000 1.145 115 S CA -0.208 58.040 58.200 0.080 0.000 0.825 115 S CB 1.046 64.395 63.200 0.248 0.000 1.107 115 S HN 0.331 nan 8.310 nan 0.000 0.461 116 K N 0.364 120.879 120.400 0.191 0.000 2.362 116 K HA -0.006 4.314 4.320 -0.000 0.000 0.202 116 K C 0.515 177.055 176.600 -0.100 0.000 1.045 116 K CA 1.423 57.718 56.287 0.012 0.000 0.936 116 K CB -0.638 31.788 32.500 -0.124 0.000 0.747 116 K HN 0.690 nan 8.250 nan 0.000 0.467 117 F N -0.713 119.362 119.950 0.208 0.000 2.695 117 F HA 0.135 4.662 4.527 0.000 0.000 0.303 117 F C 0.784 176.763 175.800 0.298 0.000 1.091 117 F CA -0.424 57.709 58.000 0.222 0.000 1.300 117 F CB -0.110 39.039 39.000 0.248 0.000 1.071 117 F HN -0.053 nan 8.300 nan 0.000 0.578 118 H N -0.197 119.073 119.070 0.334 0.000 2.499 118 H HA 0.550 5.106 4.556 -0.000 0.000 0.352 118 H C -0.227 175.175 175.328 0.122 0.000 1.237 118 H CA -0.325 55.870 56.048 0.245 0.000 1.343 118 H CB 0.760 30.549 29.762 0.045 0.000 1.578 118 H HN 0.020 nan 8.280 nan 0.000 0.577 119 Q N -0.035 119.888 119.800 0.205 0.000 2.345 119 Q HA 0.571 4.911 4.340 -0.000 0.000 0.275 119 Q C -1.274 174.785 176.000 0.099 0.000 1.063 119 Q CA -0.662 55.216 55.803 0.125 0.000 0.819 119 Q CB 2.629 31.425 28.738 0.096 0.000 1.356 119 Q HN 0.988 nan 8.270 nan 0.000 0.418 120 G N 0.445 109.343 108.800 0.164 0.000 2.329 120 G HA2 0.454 4.414 3.960 -0.000 0.000 0.308 120 G HA3 0.454 4.414 3.960 -0.000 0.000 0.308 120 G C -2.006 173.140 174.900 0.409 0.000 1.587 120 G CA -0.221 45.063 45.100 0.306 0.000 0.978 120 G HN 0.684 nan 8.290 nan 0.000 0.685 121 A N 0.911 123.995 122.820 0.441 0.000 2.402 121 A HA 0.788 5.108 4.320 -0.000 0.000 0.291 121 A C -0.569 177.095 177.584 0.132 0.000 1.051 121 A CA -0.521 51.675 52.037 0.264 0.000 0.716 121 A CB 1.115 20.221 19.000 0.176 0.000 1.223 121 A HN 1.083 nan 8.150 nan 0.000 0.425 122 L N 2.609 123.829 121.223 -0.006 0.000 2.264 122 L HA 0.547 4.887 4.340 -0.000 0.000 0.289 122 L C 0.926 177.726 176.870 -0.117 0.000 1.044 122 L CA -0.569 54.175 54.840 -0.160 0.000 0.807 122 L CB 1.774 43.661 42.059 -0.285 0.000 1.192 122 L HN 0.849 nan 8.230 nan 0.000 0.425 123 G N 3.537 112.268 108.800 -0.117 0.000 2.391 123 G HA2 0.432 4.392 3.960 -0.000 0.000 0.305 123 G HA3 0.432 4.392 3.960 -0.000 0.000 0.305 123 G C -0.380 174.206 174.900 -0.525 0.000 1.072 123 G CA -0.241 44.654 45.100 -0.341 0.000 1.016 123 G HN 0.331 nan 8.290 nan 0.000 0.418 124 V N 3.685 123.233 119.914 -0.611 0.000 2.333 124 V HA 0.427 4.547 4.120 -0.000 0.000 0.274 124 V C -0.686 175.073 176.094 -0.558 0.000 1.028 124 V CA -0.504 61.552 62.300 -0.408 0.000 0.851 124 V CB 0.179 31.856 31.823 -0.244 0.000 1.000 124 V HN 0.529 nan 8.190 nan 0.000 0.456 125 F N 2.836 122.743 119.950 -0.072 0.000 2.467 125 F HA 0.725 5.252 4.527 -0.000 0.000 0.336 125 F C 0.462 176.196 175.800 -0.111 0.000 1.123 125 F CA -0.757 57.186 58.000 -0.096 0.000 0.964 125 F CB 1.831 40.725 39.000 -0.178 0.000 1.136 125 F HN 0.475 nan 8.300 nan 0.000 0.447 126 A N 5.491 128.357 122.820 0.076 0.000 2.341 126 A HA 0.698 5.018 4.320 -0.000 0.000 0.326 126 A C -0.502 177.171 177.584 0.148 0.000 1.402 126 A CA -0.409 51.636 52.037 0.013 0.000 0.957 126 A CB -0.452 18.411 19.000 -0.228 0.000 1.151 126 A HN 0.750 nan 8.150 nan 0.000 0.533 127 I N 4.736 125.301 120.570 -0.009 0.000 2.312 127 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 127 I C -2.174 173.862 176.117 -0.135 0.000 1.008 127 I CA -2.321 58.727 61.300 -0.421 0.000 1.226 127 I CB 1.955 39.351 38.000 -1.007 0.000 1.371 127 I HN 0.386 nan 8.210 nan 0.000 0.468 128 P HA 0.017 nan 4.420 nan 0.000 0.268 128 P C -0.373 176.756 177.300 -0.285 0.000 1.204 128 P CA 0.157 62.889 63.100 -0.613 0.000 0.768 128 P CB 0.385 31.768 31.700 -0.528 0.000 0.842 129 E N 0.546 120.612 120.200 -0.223 0.000 2.228 129 E HA -0.268 4.082 4.350 -0.000 0.000 0.213 129 E C -0.505 176.110 176.600 0.026 0.000 1.282 129 E CA 0.602 56.972 56.400 -0.050 0.000 0.707 129 E CB -1.988 27.691 29.700 -0.035 0.000 1.150 129 E HN 0.519 nan 8.360 nan 0.000 0.362 130 Y N 0.661 120.877 120.300 -0.140 0.000 2.619 130 Y HA 0.028 4.578 4.550 0.000 0.000 0.339 130 Y C 0.300 176.062 175.900 -0.229 0.000 1.224 130 Y CA -1.208 56.780 58.100 -0.186 0.000 1.946 130 Y CB -0.416 37.940 38.460 -0.173 0.000 1.957 130 Y HN 0.207 nan 8.280 nan 0.000 0.421 131 C N 6.270 125.488 119.300 -0.137 0.000 2.648 131 C HA 0.279 4.739 4.460 -0.000 0.000 0.415 131 C C 0.586 175.254 174.990 -0.536 0.000 1.366 131 C CA -0.704 58.148 59.018 -0.276 0.000 1.756 131 C CB -1.317 26.351 27.740 -0.121 0.000 2.549 131 C HN 0.600 nan 8.230 nan 0.000 0.597 132 L N 3.321 124.023 121.223 -0.868 0.000 2.334 132 L HA 0.635 4.975 4.340 -0.000 0.000 0.272 132 L C 0.691 177.165 176.870 -0.659 0.000 1.020 132 L CA -0.296 53.861 54.840 -1.138 0.000 0.812 132 L CB 1.020 41.776 42.059 -2.172 0.000 1.264 132 L HN 0.758 nan 8.230 nan 0.000 0.439 133 A N 1.144 123.716 122.820 -0.413 0.000 2.322 133 A HA 0.671 4.991 4.320 -0.000 0.000 0.269 133 A C 0.270 177.936 177.584 0.136 0.000 1.094 133 A CA 0.160 52.129 52.037 -0.114 0.000 0.807 133 A CB 0.655 19.562 19.000 -0.155 0.000 1.047 133 A HN 0.787 nan 8.150 nan 0.000 0.487 134 G N -0.700 108.223 108.800 0.205 0.000 2.705 134 G HA2 0.426 4.386 3.960 -0.000 0.000 0.299 134 G HA3 0.426 4.386 3.960 -0.000 0.000 0.299 134 G C 0.043 175.133 174.900 0.316 0.000 1.315 134 G CA -0.144 45.124 45.100 0.279 0.000 1.045 134 G HN 0.558 nan 8.290 nan 0.000 0.517 135 D N -0.623 119.918 120.400 0.235 0.000 2.133 135 D HA -0.040 4.600 4.640 -0.000 0.000 0.195 135 D C 1.356 177.760 176.300 0.174 0.000 0.997 135 D CA 1.260 55.363 54.000 0.172 0.000 0.840 135 D CB 0.176 41.024 40.800 0.080 0.000 0.947 135 D HN 0.183 nan 8.370 nan 0.000 0.452 136 S N -0.920 114.910 115.700 0.217 0.000 2.759 136 S HA 0.164 4.634 4.470 -0.000 0.000 0.310 136 S C 0.615 175.321 174.600 0.178 0.000 1.123 136 S CA -0.852 57.452 58.200 0.174 0.000 0.959 136 S CB 1.883 65.186 63.200 0.171 0.000 1.172 136 S HN -0.012 nan 8.310 nan 0.000 0.539 137 D N 0.725 121.190 120.400 0.109 0.000 2.219 137 D HA -0.031 4.609 4.640 -0.000 0.000 0.205 137 D C 0.013 176.335 176.300 0.037 0.000 0.970 137 D CA 1.011 55.054 54.000 0.071 0.000 0.851 137 D CB 0.195 41.016 40.800 0.035 0.000 0.943 137 D HN 0.194 nan 8.370 nan 0.000 0.488 138 K N 2.242 122.658 120.400 0.027 0.000 2.378 138 K HA 0.104 4.424 4.320 -0.000 0.000 0.288 138 K C 0.250 176.880 176.600 0.050 0.000 1.057 138 K CA 0.117 56.382 56.287 -0.037 0.000 0.971 138 K CB 0.715 33.119 32.500 -0.160 0.000 0.975 138 K HN 0.239 nan 8.250 nan 0.000 0.475 139 Q N 1.694 121.504 119.800 0.016 0.000 2.293 139 Q HA 0.173 4.513 4.340 -0.000 0.000 0.251 139 Q C 0.006 176.061 176.000 0.091 0.000 0.930 139 Q CA -0.256 55.577 55.803 0.051 0.000 0.893 139 Q CB 0.805 29.554 28.738 0.019 0.000 1.215 139 Q HN 0.392 nan 8.270 nan 0.000 0.425 140 R N 0.640 121.206 120.500 0.109 0.000 3.741 140 R HA -0.269 4.071 4.340 -0.000 0.000 0.292 140 R C 0.046 176.460 176.300 0.189 0.000 1.176 140 R CA 0.461 56.635 56.100 0.123 0.000 0.794 140 R CB -1.535 28.816 30.300 0.085 0.000 1.213 140 R HN 0.641 nan 8.270 nan 0.000 0.494 141 Y N 0.842 121.153 120.300 0.018 0.000 2.466 141 Y HA 0.121 4.671 4.550 -0.000 0.000 0.272 141 Y C 0.584 176.466 175.900 -0.031 0.000 1.169 141 Y CA 0.331 58.432 58.100 0.001 0.000 1.285 141 Y CB 0.661 39.124 38.460 0.006 0.000 1.078 141 Y HN -0.057 nan 8.280 nan 0.000 0.523 142 T N 1.611 116.112 114.554 -0.089 0.000 2.829 142 T HA 0.084 4.434 4.350 -0.000 0.000 0.293 142 T C 0.477 175.005 174.700 -0.287 0.000 0.970 142 T CA 0.295 62.213 62.100 -0.304 0.000 1.168 142 T CB 0.120 68.642 68.868 -0.577 0.000 0.911 142 T HN 0.424 nan 8.240 nan 0.000 0.535 143 S N 3.716 119.234 115.700 -0.303 0.000 2.576 143 S HA 0.093 4.563 4.470 -0.000 0.000 0.276 143 S C 1.113 175.667 174.600 -0.077 0.000 1.339 143 S CA -0.764 57.331 58.200 -0.175 0.000 1.039 143 S CB 0.255 63.357 63.200 -0.162 0.000 0.902 143 S HN 0.686 nan 8.310 nan 0.000 0.516 144 Y N 3.227 123.474 120.300 -0.088 0.000 2.102 144 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 144 Y C 2.505 178.431 175.900 0.043 0.000 1.178 144 Y CA 2.576 60.664 58.100 -0.020 0.000 1.146 144 Y CB -1.064 37.373 38.460 -0.039 0.000 0.968 144 Y HN 0.893 nan 8.280 nan 0.000 0.504 145 A N 0.338 123.268 122.820 0.184 0.000 1.908 145 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 145 A C 2.039 179.684 177.584 0.101 0.000 1.181 145 A CA 2.045 54.213 52.037 0.219 0.000 0.627 145 A CB -0.746 18.363 19.000 0.182 0.000 0.818 145 A HN 0.634 nan 8.150 nan 0.000 0.445 146 N N 0.001 118.686 118.700 -0.025 0.000 2.354 146 N HA 0.019 4.759 4.740 -0.000 0.000 0.179 146 N C 1.734 177.162 175.510 -0.137 0.000 1.021 146 N CA 1.201 54.198 53.050 -0.089 0.000 0.887 146 N CB -0.411 37.971 38.487 -0.176 0.000 0.974 146 N HN 0.467 nan 8.380 nan 0.000 0.437 147 A N 0.522 123.211 122.820 -0.218 0.000 2.066 147 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 147 A C 0.688 178.377 177.584 0.175 0.000 1.157 147 A CA 0.758 52.730 52.037 -0.109 0.000 0.670 147 A CB -0.013 18.916 19.000 -0.118 0.000 0.804 147 A HN 0.141 nan 8.150 nan 0.000 0.453 148 N N 0.267 118.988 118.700 0.036 0.000 2.898 148 N HA 0.242 4.982 4.740 -0.000 0.000 0.245 148 N C -2.522 173.004 175.510 0.026 0.000 1.185 148 N CA -1.122 51.963 53.050 0.059 0.000 0.879 148 N CB 1.233 39.697 38.487 -0.039 0.000 1.157 148 N HN 0.158 nan 8.380 nan 0.000 0.503 149 P HA 0.067 nan 4.420 nan 0.000 0.245 149 P C 1.028 178.249 177.300 -0.131 0.000 1.212 149 P CA 0.514 63.549 63.100 -0.109 0.000 0.774 149 P CB 0.431 31.993 31.700 -0.230 0.000 0.999 150 G N 1.505 110.249 108.800 -0.094 0.000 2.564 150 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.273 150 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.273 150 G C 1.016 175.949 174.900 0.054 0.000 1.242 150 G CA 0.413 45.478 45.100 -0.060 0.000 0.951 150 G HN 0.315 nan 8.290 nan 0.000 0.564 151 E N 0.098 120.327 120.200 0.047 0.000 2.171 151 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 151 E C 2.451 179.192 176.600 0.235 0.000 0.997 151 E CA 1.626 58.090 56.400 0.106 0.000 0.810 151 E CB -0.149 29.570 29.700 0.031 0.000 0.738 151 E HN 0.531 nan 8.360 nan 0.000 0.467 152 R N 0.276 120.834 120.500 0.097 0.000 2.152 152 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 152 R C 1.049 177.294 176.300 -0.092 0.000 1.117 152 R CA 0.954 57.076 56.100 0.036 0.000 0.981 152 R CB -0.486 29.784 30.300 -0.052 0.000 0.870 152 R HN 0.298 nan 8.270 nan 0.000 0.451 153 G N -1.488 107.162 108.800 -0.251 0.000 2.749 153 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.242 153 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.242 153 G C -0.077 174.186 174.900 -1.062 0.000 1.364 153 G CA -0.397 44.123 45.100 -0.967 0.000 0.888 153 G HN 0.649 nan 8.290 nan 0.000 0.566 154 G N -1.500 106.229 108.800 -1.785 0.000 3.140 154 G HA2 0.769 4.729 3.960 -0.000 0.000 0.271 154 G HA3 0.769 4.729 3.960 -0.000 0.000 0.271 154 G C -0.742 173.406 174.900 -1.253 0.000 1.370 154 G CA -0.232 43.909 45.100 -1.599 0.000 1.014 154 G HN 0.744 nan 8.290 nan 0.000 0.541 155 K N -1.094 118.884 120.400 -0.704 0.000 2.444 155 K HA 0.575 4.895 4.320 -0.000 0.000 0.252 155 K C -1.464 174.831 176.600 -0.508 0.000 0.993 155 K CA -0.589 55.376 56.287 -0.536 0.000 0.847 155 K CB 2.257 34.446 32.500 -0.520 0.000 1.340 155 K HN 0.311 nan 8.250 nan 0.000 0.446 156 F N 0.495 120.214 119.950 -0.385 0.000 2.457 156 F HA 0.451 4.978 4.527 -0.000 0.000 0.330 156 F C -0.292 175.141 175.800 -0.612 0.000 1.069 156 F CA -0.257 57.531 58.000 -0.354 0.000 1.009 156 F CB 0.778 39.678 39.000 -0.167 0.000 1.276 156 F HN 0.298 nan 8.300 nan 0.000 0.492 157 Y N -0.733 119.711 120.300 0.239 0.000 2.536 157 Y HA 0.261 4.811 4.550 0.000 0.000 0.347 157 Y C 0.847 176.843 175.900 0.160 0.000 1.000 157 Y CA -0.922 57.267 58.100 0.147 0.000 1.051 157 Y CB 1.862 40.398 38.460 0.127 0.000 1.259 157 Y HN 0.447 nan 8.280 nan 0.000 0.468 158 S N 0.437 116.315 115.700 0.297 0.000 2.481 158 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 158 S C 0.051 174.826 174.600 0.292 0.000 0.996 158 S CA 0.749 59.099 58.200 0.249 0.000 0.942 158 S CB -0.226 63.077 63.200 0.172 0.000 0.768 158 S HN 0.689 nan 8.310 nan 0.000 0.520 159 Q N -1.194 118.774 119.800 0.281 0.000 2.575 159 Q HA 0.380 4.720 4.340 -0.000 0.000 0.290 159 Q C -1.374 174.782 176.000 0.259 0.000 0.963 159 Q CA -0.900 55.066 55.803 0.271 0.000 0.783 159 Q CB 0.478 29.334 28.738 0.197 0.000 1.467 159 Q HN 0.069 nan 8.270 nan 0.000 0.402 160 F N 2.751 122.748 119.950 0.078 0.000 2.464 160 F HA 0.321 4.848 4.527 0.000 0.000 0.353 160 F C -0.994 174.801 175.800 -0.009 0.000 1.191 160 F CA -0.763 57.254 58.000 0.029 0.000 1.147 160 F CB -0.107 38.912 39.000 0.031 0.000 1.294 160 F HN 0.490 nan 8.300 nan 0.000 0.583 161 N N 5.186 123.642 118.700 -0.407 0.000 2.469 161 N HA 0.121 4.861 4.740 -0.000 0.000 0.239 161 N C -0.763 174.299 175.510 -0.747 0.000 1.053 161 N CA -0.655 52.106 53.050 -0.481 0.000 0.937 161 N CB 0.750 39.039 38.487 -0.329 0.000 1.163 161 N HN 0.445 nan 8.380 nan 0.000 0.509 162 K N 1.569 121.443 120.400 -0.877 0.000 2.402 162 K HA -0.058 4.262 4.320 -0.000 0.000 0.285 162 K C -0.445 175.968 176.600 -0.311 0.000 1.054 162 K CA -0.323 55.543 56.287 -0.702 0.000 1.001 162 K CB 0.253 32.470 32.500 -0.471 0.000 0.946 162 K HN 0.463 nan 8.250 nan 0.000 0.473 163 D N 3.812 124.094 120.400 -0.197 0.000 2.359 163 D HA -0.039 4.601 4.640 -0.000 0.000 0.273 163 D C 0.381 176.647 176.300 -0.058 0.000 1.362 163 D CA 0.549 54.489 54.000 -0.101 0.000 1.010 163 D CB 0.136 40.907 40.800 -0.048 0.000 1.090 163 D HN 0.593 nan 8.370 nan 0.000 0.521 164 N N 2.555 121.214 118.700 -0.068 0.000 2.309 164 N HA -0.076 4.664 4.740 -0.000 0.000 0.182 164 N C 0.710 176.208 175.510 -0.020 0.000 1.018 164 N CA 0.649 53.674 53.050 -0.042 0.000 0.876 164 N CB 0.061 38.519 38.487 -0.049 0.000 0.972 164 N HN 0.479 nan 8.380 nan 0.000 0.434 165 A N 0.650 123.460 122.820 -0.016 0.000 3.046 165 A HA 0.106 4.426 4.320 -0.000 0.000 0.259 165 A C 1.411 179.001 177.584 0.011 0.000 1.843 165 A CA -0.059 51.975 52.037 -0.004 0.000 1.451 165 A CB -0.830 18.166 19.000 -0.007 0.000 1.025 165 A HN 0.086 nan 8.150 nan 0.000 0.625 166 V N 0.794 120.715 119.914 0.012 0.000 2.418 166 V HA -0.326 3.794 4.120 -0.000 0.000 0.258 166 V C 2.785 178.894 176.094 0.025 0.000 1.088 166 V CA 2.717 65.028 62.300 0.020 0.000 1.091 166 V CB -1.331 30.496 31.823 0.006 0.000 0.669 166 V HN 0.837 nan 8.190 nan 0.000 0.461 167 T N -1.508 113.056 114.554 0.017 0.000 2.737 167 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 167 T C 1.044 175.759 174.700 0.024 0.000 1.038 167 T CA 1.771 63.882 62.100 0.017 0.000 1.144 167 T CB -0.099 68.775 68.868 0.009 0.000 0.866 167 T HN 0.488 nan 8.240 nan 0.000 0.434 168 S N 2.676 118.389 115.700 0.022 0.000 2.395 168 S HA 0.461 4.931 4.470 -0.000 0.000 0.207 168 S C -2.796 171.818 174.600 0.022 0.000 1.454 168 S CA -1.023 57.190 58.200 0.022 0.000 1.211 168 S CB 1.659 64.865 63.200 0.010 0.000 1.093 168 S HN 0.379 nan 8.310 nan 0.000 0.472 169 P HA 0.341 nan 4.420 nan 0.000 0.279 169 P C 0.225 177.524 177.300 -0.002 0.000 1.239 169 P CA -0.500 62.629 63.100 0.048 0.000 0.789 169 P CB 0.867 32.651 31.700 0.141 0.000 0.933 170 K N 1.431 121.821 120.400 -0.016 0.000 2.365 170 K HA -0.020 4.300 4.320 -0.000 0.000 0.199 170 K C 0.376 176.923 176.600 -0.088 0.000 1.045 170 K CA 0.195 56.457 56.287 -0.042 0.000 0.962 170 K CB -0.238 32.243 32.500 -0.032 0.000 0.759 170 K HN 0.367 nan 8.250 nan 0.000 0.469 171 R N 1.559 121.986 120.500 -0.122 0.000 3.301 171 R HA -0.203 4.137 4.340 -0.000 0.000 0.249 171 R C -0.960 175.204 176.300 -0.228 0.000 0.964 171 R CA 0.701 56.657 56.100 -0.239 0.000 0.653 171 R CB -1.899 28.150 30.300 -0.418 0.000 1.043 171 R HN 0.435 nan 8.270 nan 0.000 0.454 172 E N -0.260 119.854 120.200 -0.143 0.000 2.249 172 E HA 0.377 4.727 4.350 -0.000 0.000 0.263 172 E C -0.217 176.336 176.600 -0.077 0.000 0.950 172 E CA -1.000 55.315 56.400 -0.141 0.000 0.827 172 E CB 0.687 30.377 29.700 -0.018 0.000 1.220 172 E HN -0.107 nan 8.360 nan 0.000 0.411 173 F N 0.383 120.363 119.950 0.049 0.000 2.444 173 F HA 0.135 4.662 4.527 -0.000 0.000 0.331 173 F C 0.706 176.572 175.800 0.111 0.000 1.167 173 F CA -0.901 57.113 58.000 0.023 0.000 1.262 173 F CB 0.631 39.580 39.000 -0.085 0.000 1.196 173 F HN 0.300 nan 8.300 nan 0.000 0.583 174 C N 4.785 124.298 119.300 0.354 0.000 3.169 174 C HA 0.467 4.927 4.460 -0.000 0.000 0.232 174 C C -2.608 172.572 174.990 0.317 0.000 1.316 174 C CA -2.064 57.174 59.018 0.367 0.000 1.545 174 C CB -1.148 26.842 27.740 0.417 0.000 1.785 174 C HN 0.425 nan 8.230 nan 0.000 0.454 175 P HA 0.146 nan 4.420 nan 0.000 0.273 175 P C -0.259 177.217 177.300 0.294 0.000 1.319 175 P CA 0.307 63.424 63.100 0.028 0.000 0.885 175 P CB 0.509 31.926 31.700 -0.472 0.000 1.015 176 V N 4.318 124.360 119.914 0.214 0.000 2.455 176 V HA -0.007 4.113 4.120 -0.000 0.000 0.273 176 V C 1.452 177.609 176.094 0.106 0.000 1.045 176 V CA 0.020 62.428 62.300 0.180 0.000 0.976 176 V CB 0.655 32.477 31.823 -0.002 0.000 0.993 176 V HN 0.558 nan 8.190 nan 0.000 0.475 177 D N 4.928 125.409 120.400 0.136 0.000 2.127 177 D HA -0.337 4.303 4.640 -0.000 0.000 0.190 177 D C 1.614 177.840 176.300 -0.123 0.000 1.000 177 D CA 2.427 56.368 54.000 -0.098 0.000 0.839 177 D CB -0.700 40.072 40.800 -0.046 0.000 0.955 177 D HN 0.764 nan 8.370 nan 0.000 0.446 178 Y N -0.253 120.015 120.300 -0.053 0.000 2.639 178 Y HA 0.249 4.799 4.550 -0.000 0.000 0.297 178 Y C 1.601 177.474 175.900 -0.046 0.000 1.151 178 Y CA 0.160 58.229 58.100 -0.052 0.000 1.335 178 Y CB -0.524 37.926 38.460 -0.015 0.000 0.994 178 Y HN 0.021 nan 8.280 nan 0.000 0.548 179 L N 1.031 121.920 121.223 -0.557 0.000 2.741 179 L HA 0.175 4.515 4.340 -0.000 0.000 0.237 179 L C 0.711 177.471 176.870 -0.185 0.000 1.178 179 L CA -0.356 54.249 54.840 -0.392 0.000 0.973 179 L CB 0.002 41.752 42.059 -0.514 0.000 1.255 179 L HN 0.303 nan 8.230 nan 0.000 0.498 180 L N 1.830 122.960 121.223 -0.156 0.000 3.970 180 L HA -0.294 4.046 4.340 -0.000 0.000 0.425 180 L C 1.158 178.141 176.870 0.187 0.000 1.162 180 L CA 1.020 55.820 54.840 -0.067 0.000 0.968 180 L CB -1.485 40.519 42.059 -0.091 0.000 1.896 180 L HN 0.588 nan 8.230 nan 0.000 1.006 181 G N -1.634 107.260 108.800 0.158 0.000 2.186 181 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.266 181 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.266 181 G C 0.849 175.652 174.900 -0.161 0.000 0.982 181 G CA 0.647 45.771 45.100 0.040 0.000 0.670 181 G HN 1.759 nan 8.290 nan 0.000 0.533 182 C N -3.058 116.176 119.300 -0.111 0.000 3.359 182 C HA 0.739 5.199 4.460 -0.000 0.000 0.258 182 C C 1.823 176.746 174.990 -0.112 0.000 1.840 182 C CA 0.304 59.241 59.018 -0.134 0.000 1.746 182 C CB -0.205 27.491 27.740 -0.074 0.000 3.306 182 C HN 2.233 nan 8.230 nan 0.000 0.485 183 G N 1.063 109.781 108.800 -0.137 0.000 2.175 183 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.244 183 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.244 183 G C -0.023 174.822 174.900 -0.091 0.000 0.982 183 G CA 0.794 45.819 45.100 -0.125 0.000 0.641 183 G HN 1.843 nan 8.290 nan 0.000 0.527 184 V N -1.959 117.907 119.914 -0.081 0.000 3.234 184 V HA 0.887 5.007 4.120 -0.000 0.000 0.317 184 V C 0.767 176.822 176.094 -0.065 0.000 1.147 184 V CA -1.610 60.656 62.300 -0.057 0.000 1.037 184 V CB 1.766 33.568 31.823 -0.036 0.000 1.148 184 V HN 0.316 nan 8.190 nan 0.000 0.455 185 L N 0.996 122.197 121.223 -0.036 0.000 2.312 185 L HA 0.371 4.711 4.340 -0.000 0.000 0.281 185 L C 1.255 178.099 176.870 -0.042 0.000 1.070 185 L CA -0.453 54.380 54.840 -0.012 0.000 0.805 185 L CB 1.521 43.599 42.059 0.032 0.000 1.174 185 L HN 0.799 nan 8.230 nan 0.000 0.434 186 L N 3.203 124.394 121.223 -0.053 0.000 2.081 186 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 186 L C 2.173 179.009 176.870 -0.058 0.000 1.080 186 L CA 2.221 56.984 54.840 -0.127 0.000 0.754 186 L CB -0.351 41.644 42.059 -0.106 0.000 0.893 186 L HN 0.852 nan 8.230 nan 0.000 0.433 187 G N -0.638 108.200 108.800 0.065 0.000 2.485 187 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.221 187 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.221 187 G C 1.283 176.309 174.900 0.209 0.000 1.115 187 G CA 1.033 46.235 45.100 0.170 0.000 0.751 187 G HN 0.502 nan 8.290 nan 0.000 0.567 188 N N 0.685 119.422 118.700 0.062 0.000 2.412 188 N HA 0.114 4.854 4.740 -0.000 0.000 0.184 188 N C 2.176 177.637 175.510 -0.083 0.000 1.101 188 N CA 0.665 53.725 53.050 0.018 0.000 0.881 188 N CB -0.012 38.452 38.487 -0.039 0.000 0.969 188 N HN 0.302 nan 8.380 nan 0.000 0.459 189 A N 0.092 122.779 122.820 -0.222 0.000 2.178 189 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 189 A C 1.468 178.840 177.584 -0.353 0.000 1.157 189 A CA 0.615 52.375 52.037 -0.461 0.000 0.689 189 A CB -0.873 17.452 19.000 -1.125 0.000 0.787 189 A HN 0.168 nan 8.150 nan 0.000 0.465 190 F N -0.078 119.807 119.950 -0.108 0.000 2.408 190 F HA -0.135 4.392 4.527 -0.000 0.000 0.300 190 F C 2.241 178.048 175.800 0.012 0.000 1.090 190 F CA 1.307 59.227 58.000 -0.133 0.000 1.427 190 F CB -0.400 38.494 39.000 -0.177 0.000 1.070 190 F HN 0.192 nan 8.300 nan 0.000 0.549 191 V N -3.249 116.687 119.914 0.037 0.000 3.078 191 V HA -0.164 3.956 4.120 -0.000 0.000 0.265 191 V C 0.429 176.522 176.094 -0.003 0.000 1.122 191 V CA 0.581 62.870 62.300 -0.019 0.000 1.141 191 V CB -1.694 30.026 31.823 -0.173 0.000 0.735 191 V HN 0.079 nan 8.190 nan 0.000 0.498 192 Y N 1.384 121.786 120.300 0.171 0.000 2.301 192 Y HA 0.568 5.118 4.550 -0.000 0.000 0.325 192 Y C -2.053 173.978 175.900 0.217 0.000 1.203 192 Y CA -3.624 54.581 58.100 0.174 0.000 1.255 192 Y CB -0.033 38.501 38.460 0.123 0.000 1.232 192 Y HN 0.048 nan 8.280 nan 0.000 0.501 193 P HA -0.019 nan 4.420 nan 0.000 0.260 193 P C -0.638 176.719 177.300 0.094 0.000 1.172 193 P CA 1.074 64.172 63.100 -0.003 0.000 0.760 193 P CB 0.104 31.664 31.700 -0.233 0.000 0.773 194 H N 0.892 119.922 119.070 -0.067 0.000 2.967 194 H HA 0.518 5.074 4.556 0.000 0.000 0.318 194 H C -1.455 173.771 175.328 -0.170 0.000 1.375 194 H CA -0.876 55.068 56.048 -0.174 0.000 1.132 194 H CB 1.244 30.849 29.762 -0.261 0.000 1.848 194 H HN 0.373 nan 8.280 nan 0.000 0.524 195 Q N 0.695 120.386 119.800 -0.182 0.000 2.511 195 Q HA 0.538 4.878 4.340 -0.000 0.000 0.289 195 Q C -0.854 175.091 176.000 -0.091 0.000 1.021 195 Q CA -0.988 54.737 55.803 -0.130 0.000 0.785 195 Q CB 3.592 32.246 28.738 -0.140 0.000 1.472 195 Q HN 0.532 nan 8.270 nan 0.000 0.411 196 I N 1.825 122.385 120.570 -0.016 0.000 2.433 196 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 196 I C -0.370 175.734 176.117 -0.020 0.000 1.001 196 I CA -0.710 60.583 61.300 -0.012 0.000 1.119 196 I CB 1.597 39.649 38.000 0.087 0.000 1.289 196 I HN 0.432 nan 8.210 nan 0.000 0.438 197 I N 5.554 126.103 120.570 -0.034 0.000 2.276 197 I HA 0.136 4.306 4.170 -0.000 0.000 0.290 197 I C -0.045 176.109 176.117 0.062 0.000 1.109 197 I CA -0.185 61.112 61.300 -0.005 0.000 1.229 197 I CB 0.095 38.076 38.000 -0.032 0.000 1.452 197 I HN 0.493 nan 8.210 nan 0.000 0.497 198 N N 6.336 125.075 118.700 0.066 0.000 2.439 198 N HA 0.234 4.974 4.740 -0.000 0.000 0.249 198 N C 0.870 176.434 175.510 0.090 0.000 1.003 198 N CA -0.241 52.867 53.050 0.097 0.000 0.942 198 N CB 1.101 39.633 38.487 0.076 0.000 1.115 198 N HN 0.501 nan 8.380 nan 0.000 0.505 199 L N 3.047 124.346 121.223 0.127 0.000 2.189 199 L HA -0.224 4.116 4.340 -0.000 0.000 0.214 199 L C 2.196 179.103 176.870 0.061 0.000 1.097 199 L CA 1.182 56.080 54.840 0.097 0.000 0.764 199 L CB -0.316 41.815 42.059 0.119 0.000 0.900 199 L HN 0.634 nan 8.230 nan 0.000 0.436 200 R N -1.300 119.233 120.500 0.055 0.000 2.236 200 R HA -0.022 4.318 4.340 -0.000 0.000 0.208 200 R C 1.502 177.812 176.300 0.017 0.000 1.036 200 R CA 1.274 57.391 56.100 0.028 0.000 1.001 200 R CB -0.458 29.854 30.300 0.020 0.000 0.896 200 R HN 0.140 nan 8.270 nan 0.000 0.464 201 T N 0.485 115.054 114.554 0.024 0.000 3.087 201 T HA 0.068 4.418 4.350 -0.000 0.000 0.237 201 T C 0.091 174.798 174.700 0.012 0.000 0.990 201 T CA 0.472 62.582 62.100 0.016 0.000 1.160 201 T CB 0.120 69.000 68.868 0.021 0.000 0.923 201 T HN 0.428 nan 8.240 nan 0.000 0.442 202 N N 0.986 119.695 118.700 0.014 0.000 2.277 202 N HA 0.282 5.022 4.740 -0.000 0.000 0.286 202 N C -0.559 174.949 175.510 -0.004 0.000 1.140 202 N CA -0.581 52.471 53.050 0.002 0.000 0.799 202 N CB 0.966 39.450 38.487 -0.005 0.000 1.596 202 N HN -0.008 nan 8.380 nan 0.000 0.473 203 N N -0.223 118.466 118.700 -0.017 0.000 2.270 203 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 203 N C 0.053 175.520 175.510 -0.071 0.000 1.016 203 N CA 1.078 54.108 53.050 -0.033 0.000 0.870 203 N CB 0.047 38.513 38.487 -0.035 0.000 0.979 203 N HN 0.791 nan 8.380 nan 0.000 0.431 204 S N -0.949 114.698 115.700 -0.089 0.000 2.607 204 S HA 0.793 5.263 4.470 -0.000 0.000 0.273 204 S C -1.447 173.053 174.600 -0.167 0.000 1.148 204 S CA -1.119 56.967 58.200 -0.190 0.000 0.833 204 S CB 2.203 65.227 63.200 -0.293 0.000 1.130 204 S HN 0.085 nan 8.310 nan 0.000 0.470 205 A N 0.816 123.482 122.820 -0.257 0.000 2.342 205 A HA 0.833 5.153 4.320 -0.000 0.000 0.323 205 A C -0.496 176.991 177.584 -0.163 0.000 1.125 205 A CA -0.745 51.182 52.037 -0.183 0.000 0.785 205 A CB 1.379 20.269 19.000 -0.184 0.000 1.221 205 A HN 0.835 nan 8.150 nan 0.000 0.463 206 T N 2.887 117.407 114.554 -0.057 0.000 2.906 206 T HA 0.519 4.869 4.350 -0.000 0.000 0.302 206 T C -0.685 173.977 174.700 -0.062 0.000 1.002 206 T CA 0.069 62.180 62.100 0.019 0.000 0.988 206 T CB 0.242 69.184 68.868 0.124 0.000 0.972 206 T HN 0.465 nan 8.240 nan 0.000 0.447 207 I N 2.883 123.387 120.570 -0.110 0.000 2.389 207 I HA 0.433 4.603 4.170 -0.000 0.000 0.288 207 I C -0.325 175.649 176.117 -0.238 0.000 0.999 207 I CA -1.225 59.963 61.300 -0.187 0.000 1.129 207 I CB 2.017 39.879 38.000 -0.231 0.000 1.288 207 I HN 0.254 nan 8.210 nan 0.000 0.444 208 V N 7.426 127.158 119.914 -0.303 0.000 2.368 208 V HA 0.307 4.427 4.120 -0.000 0.000 0.266 208 V C 0.183 175.998 176.094 -0.465 0.000 1.045 208 V CA -0.385 61.650 62.300 -0.443 0.000 0.899 208 V CB 0.982 32.374 31.823 -0.718 0.000 1.006 208 V HN 0.466 nan 8.190 nan 0.000 0.470 209 L N 8.579 129.525 121.223 -0.463 0.000 2.264 209 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 209 L C -2.159 174.563 176.870 -0.247 0.000 1.044 209 L CA -1.762 52.772 54.840 -0.510 0.000 0.807 209 L CB 1.568 43.086 42.059 -0.902 0.000 1.192 209 L HN 0.394 nan 8.230 nan 0.000 0.425 210 P HA -0.019 nan 4.420 nan 0.000 0.274 210 P C -1.051 176.459 177.300 0.351 0.000 1.246 210 P CA -0.343 62.828 63.100 0.118 0.000 0.795 210 P CB 0.415 32.233 31.700 0.196 0.000 1.006 211 Y N 1.198 121.571 120.300 0.122 0.000 2.537 211 Y HA 0.256 4.806 4.550 -0.000 0.000 0.339 211 Y C -0.589 175.408 175.900 0.160 0.000 1.066 211 Y CA 0.189 58.382 58.100 0.156 0.000 1.357 211 Y CB 0.014 38.472 38.460 -0.004 0.000 1.175 211 Y HN -0.018 nan 8.280 nan 0.000 0.525 212 V N 7.925 127.659 119.914 -0.300 0.000 2.384 212 V HA 0.429 4.549 4.120 -0.000 0.000 0.287 212 V C -0.445 175.252 176.094 -0.662 0.000 1.020 212 V CA -0.610 61.444 62.300 -0.411 0.000 0.850 212 V CB 1.253 32.818 31.823 -0.429 0.000 0.987 212 V HN 0.883 nan 8.190 nan 0.000 0.436 213 N N 2.818 121.258 118.700 -0.433 0.000 3.046 213 N HA 0.445 5.185 4.740 -0.000 0.000 0.243 213 N C 0.265 175.712 175.510 -0.104 0.000 1.452 213 N CA 0.052 52.932 53.050 -0.283 0.000 0.882 213 N CB 2.131 40.428 38.487 -0.317 0.000 1.425 213 N HN 0.483 nan 8.380 nan 0.000 0.517 214 A N 0.552 123.347 122.820 -0.041 0.000 2.235 214 A HA 0.344 4.664 4.320 -0.000 0.000 0.208 214 A C 0.175 177.773 177.584 0.025 0.000 1.172 214 A CA 0.651 52.680 52.037 -0.013 0.000 0.786 214 A CB -0.407 18.585 19.000 -0.014 0.000 0.804 214 A HN 0.416 nan 8.150 nan 0.000 0.479 215 L N -3.155 118.106 121.223 0.063 0.000 2.371 215 L HA 0.536 4.876 4.340 -0.000 0.000 0.262 215 L C 1.340 178.310 176.870 0.167 0.000 1.006 215 L CA -0.474 54.425 54.840 0.098 0.000 0.818 215 L CB 1.861 43.983 42.059 0.104 0.000 1.354 215 L HN 0.056 nan 8.230 nan 0.000 0.415 216 A N 2.120 125.014 122.820 0.123 0.000 2.015 216 A HA 0.113 4.433 4.320 -0.000 0.000 0.219 216 A C 0.573 178.198 177.584 0.068 0.000 1.163 216 A CA 1.504 53.611 52.037 0.118 0.000 0.646 216 A CB -0.003 19.024 19.000 0.044 0.000 0.806 216 A HN 0.577 nan 8.150 nan 0.000 0.448 217 I N -2.578 118.026 120.570 0.056 0.000 3.004 217 I HA 0.453 4.623 4.170 -0.000 0.000 0.305 217 I C -2.187 173.956 176.117 0.043 0.000 1.312 217 I CA -0.767 60.505 61.300 -0.047 0.000 0.992 217 I CB 2.229 40.139 38.000 -0.150 0.000 1.282 217 I HN 0.109 nan 8.210 nan 0.000 0.449 218 D N 1.789 122.217 120.400 0.046 0.000 2.759 218 D HA 0.277 4.917 4.640 -0.000 0.000 0.321 218 D C -1.453 174.849 176.300 0.003 0.000 1.267 218 D CA -0.179 53.858 54.000 0.061 0.000 0.933 218 D CB 2.433 43.372 40.800 0.231 0.000 1.431 218 D HN 0.313 nan 8.370 nan 0.000 0.504 219 S N 0.840 116.566 115.700 0.044 0.000 2.414 219 S HA 0.154 4.624 4.470 -0.000 0.000 0.290 219 S C 1.700 176.401 174.600 0.169 0.000 1.160 219 S CA -0.213 58.042 58.200 0.090 0.000 1.069 219 S CB -0.126 63.179 63.200 0.175 0.000 1.012 219 S HN 0.380 nan 8.310 nan 0.000 0.510 220 M N 4.292 123.977 119.600 0.143 0.000 2.202 220 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 220 M C 1.825 178.236 176.300 0.185 0.000 1.063 220 M CA 1.289 56.684 55.300 0.159 0.000 1.097 220 M CB -0.307 32.372 32.600 0.132 0.000 1.382 220 M HN 0.590 nan 8.290 nan 0.000 0.413 221 V N 0.307 120.342 119.914 0.201 0.000 2.453 221 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 221 V C 2.126 178.451 176.094 0.386 0.000 1.048 221 V CA 1.672 64.150 62.300 0.296 0.000 1.049 221 V CB -0.537 31.468 31.823 0.303 0.000 0.672 221 V HN 0.445 nan 8.190 nan 0.000 0.457 222 K N -1.351 119.241 120.400 0.321 0.000 2.186 222 K HA 0.018 4.338 4.320 -0.000 0.000 0.202 222 K C 0.862 177.682 176.600 0.366 0.000 1.052 222 K CA 0.516 57.006 56.287 0.339 0.000 0.965 222 K CB 0.101 32.751 32.500 0.251 0.000 0.746 222 K HN 0.559 nan 8.250 nan 0.000 0.457 223 H N 0.551 119.738 119.070 0.196 0.000 2.782 223 H HA 0.219 4.775 4.556 -0.000 0.000 0.347 223 H C -1.231 174.189 175.328 0.152 0.000 1.038 223 H CA -0.781 55.358 56.048 0.152 0.000 1.255 223 H CB 1.183 31.015 29.762 0.116 0.000 1.623 223 H HN -0.074 nan 8.280 nan 0.000 0.525 224 N N 3.499 122.231 118.700 0.054 0.000 2.472 224 N HA 0.034 4.774 4.740 -0.000 0.000 0.277 224 N C 0.444 175.796 175.510 -0.264 0.000 1.081 224 N CA -0.313 52.718 53.050 -0.031 0.000 0.973 224 N CB 1.303 39.854 38.487 0.108 0.000 1.105 224 N HN 0.694 nan 8.380 nan 0.000 0.470 225 N N 0.812 119.392 118.700 -0.200 0.000 2.305 225 N HA -0.003 4.737 4.740 -0.000 0.000 0.179 225 N C -0.222 175.101 175.510 -0.312 0.000 1.019 225 N CA 0.886 53.738 53.050 -0.329 0.000 0.869 225 N CB 0.323 38.670 38.487 -0.233 0.000 1.000 225 N HN 0.514 nan 8.380 nan 0.000 0.431 226 W N 0.279 121.568 121.300 -0.020 0.000 2.819 226 W HA 0.598 5.258 4.660 -0.000 0.000 0.337 226 W C 0.012 176.545 176.519 0.024 0.000 1.077 226 W CA -0.856 56.481 57.345 -0.013 0.000 1.226 226 W CB 1.786 31.234 29.460 -0.020 0.000 1.419 226 W HN -0.155 nan 8.180 nan 0.000 0.502 227 G N 3.336 112.339 108.800 0.337 0.000 2.416 227 G HA2 0.647 4.607 3.960 -0.000 0.000 0.324 227 G HA3 0.647 4.607 3.960 -0.000 0.000 0.324 227 G C -1.305 173.745 174.900 0.250 0.000 1.194 227 G CA -0.670 44.642 45.100 0.354 0.000 0.922 227 G HN 0.306 nan 8.290 nan 0.000 0.467 228 I N 1.962 122.727 120.570 0.325 0.000 2.312 228 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 228 I C 0.407 176.785 176.117 0.436 0.000 1.008 228 I CA -1.035 60.432 61.300 0.279 0.000 1.226 228 I CB 0.947 39.093 38.000 0.242 0.000 1.371 228 I HN 0.495 nan 8.210 nan 0.000 0.468 229 A N 8.266 131.280 122.820 0.323 0.000 2.304 229 A HA 0.789 5.109 4.320 -0.000 0.000 0.314 229 A C -0.411 177.425 177.584 0.420 0.000 1.187 229 A CA -0.488 51.826 52.037 0.461 0.000 0.810 229 A CB 0.696 19.883 19.000 0.311 0.000 1.183 229 A HN 0.632 nan 8.150 nan 0.000 0.487 230 I N 3.607 124.460 120.570 0.472 0.000 2.354 230 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 230 I C -1.115 175.183 176.117 0.301 0.000 1.007 230 I CA -0.319 61.187 61.300 0.343 0.000 1.167 230 I CB 1.192 39.415 38.000 0.372 0.000 1.320 230 I HN 0.460 nan 8.210 nan 0.000 0.458 231 L N 8.497 129.797 121.223 0.127 0.000 2.346 231 L HA 0.541 4.881 4.340 -0.000 0.000 0.274 231 L C -2.391 174.456 176.870 -0.038 0.000 1.007 231 L CA -1.633 53.194 54.840 -0.022 0.000 0.818 231 L CB 1.568 43.539 42.059 -0.147 0.000 1.284 231 L HN 0.303 nan 8.230 nan 0.000 0.424 232 P HA 0.182 nan 4.420 nan 0.000 0.271 232 P C 0.689 178.034 177.300 0.074 0.000 1.380 232 P CA -0.068 63.014 63.100 -0.029 0.000 0.992 232 P CB 0.303 32.051 31.700 0.080 0.000 1.230 233 L N 0.698 121.978 121.223 0.095 0.000 2.191 233 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 233 L C 1.198 178.157 176.870 0.148 0.000 1.103 233 L CA 1.394 56.318 54.840 0.139 0.000 0.769 233 L CB -0.227 41.941 42.059 0.182 0.000 0.908 233 L HN 0.316 nan 8.230 nan 0.000 0.438 234 S N -0.898 114.912 115.700 0.184 0.000 2.614 234 S HA 0.469 4.939 4.470 -0.000 0.000 0.288 234 S C -2.596 172.181 174.600 0.296 0.000 1.137 234 S CA -1.478 56.840 58.200 0.197 0.000 0.992 234 S CB 1.656 64.960 63.200 0.173 0.000 1.026 234 S HN -0.220 nan 8.310 nan 0.000 0.486 235 P HA 0.176 nan 4.420 nan 0.000 0.269 235 P C -0.476 176.978 177.300 0.256 0.000 1.209 235 P CA -0.566 62.723 63.100 0.316 0.000 0.776 235 P CB 0.287 32.105 31.700 0.197 0.000 0.876 236 L N 2.862 124.183 121.223 0.164 0.000 2.453 236 L HA 0.307 4.647 4.340 -0.000 0.000 0.272 236 L C 0.026 176.846 176.870 -0.083 0.000 1.182 236 L CA 1.192 55.885 54.840 -0.246 0.000 0.858 236 L CB -0.381 41.139 42.059 -0.898 0.000 1.120 236 L HN 0.289 nan 8.230 nan 0.000 0.474 237 D N 3.482 123.858 120.400 -0.040 0.000 2.736 237 D HA 0.425 5.065 4.640 -0.000 0.000 0.223 237 D C -1.944 174.403 176.300 0.078 0.000 1.231 237 D CA -0.173 53.839 54.000 0.021 0.000 0.818 237 D CB 1.723 42.541 40.800 0.029 0.000 1.587 237 D HN 0.297 nan 8.370 nan 0.000 0.463 238 F N 2.199 122.056 119.950 -0.155 0.000 2.604 238 F HA 0.560 5.087 4.527 -0.000 0.000 0.316 238 F C 0.561 176.258 175.800 -0.171 0.000 1.136 238 F CA 0.447 58.284 58.000 -0.271 0.000 0.989 238 F CB 0.967 39.636 39.000 -0.551 0.000 1.258 238 F HN 0.624 nan 8.300 nan 0.000 0.451 239 A N 4.053 126.309 122.820 -0.939 0.000 5.191 239 A HA -0.384 3.936 4.320 -0.000 0.000 0.358 239 A C 0.882 178.237 177.584 -0.381 0.000 1.605 239 A CA 2.590 54.176 52.037 -0.752 0.000 0.695 239 A CB -1.496 16.795 19.000 -1.181 0.000 1.519 239 A HN 0.851 nan 8.150 nan 0.000 0.415 240 Q N 0.160 119.767 119.800 -0.321 0.000 2.103 240 Q HA 0.262 4.602 4.340 -0.000 0.000 0.219 240 Q C -1.308 174.622 176.000 -0.117 0.000 0.784 240 Q CA 0.474 56.177 55.803 -0.166 0.000 1.014 240 Q CB 0.669 29.332 28.738 -0.124 0.000 1.183 240 Q HN 0.717 nan 8.270 nan 0.000 0.469 241 D N 0.242 120.564 120.400 -0.130 0.000 2.342 241 D HA -0.013 4.627 4.640 -0.000 0.000 0.260 241 D C 0.885 177.188 176.300 0.005 0.000 1.278 241 D CA 0.213 54.195 54.000 -0.030 0.000 0.910 241 D CB 1.226 42.056 40.800 0.050 0.000 1.079 241 D HN 0.146 nan 8.370 nan 0.000 0.496 242 S N 0.986 116.687 115.700 0.002 0.000 2.440 242 S HA -0.189 4.281 4.470 -0.000 0.000 0.238 242 S C 1.219 175.837 174.600 0.029 0.000 1.010 242 S CA 0.657 58.865 58.200 0.014 0.000 0.972 242 S CB -0.206 63.001 63.200 0.011 0.000 0.774 242 S HN 0.357 nan 8.310 nan 0.000 0.501 243 S N 1.073 116.796 115.700 0.037 0.000 2.438 243 S HA 0.534 5.004 4.470 -0.000 0.000 0.227 243 S C -0.064 174.567 174.600 0.052 0.000 1.265 243 S CA -0.844 57.382 58.200 0.044 0.000 1.265 243 S CB -0.066 63.159 63.200 0.041 0.000 0.987 243 S HN 0.196 nan 8.310 nan 0.000 0.502 244 V N 1.477 121.424 119.914 0.056 0.000 2.843 244 V HA 0.352 4.472 4.120 -0.000 0.000 0.305 244 V C 0.446 176.544 176.094 0.007 0.000 1.065 244 V CA 0.087 62.419 62.300 0.053 0.000 1.116 244 V CB 0.749 32.612 31.823 0.067 0.000 0.968 244 V HN 0.730 nan 8.190 nan 0.000 0.487 245 E N 3.246 123.444 120.200 -0.003 0.000 2.294 245 E HA 0.560 4.910 4.350 -0.000 0.000 0.272 245 E C -1.244 175.340 176.600 -0.026 0.000 0.896 245 E CA -0.518 55.880 56.400 -0.003 0.000 0.802 245 E CB 1.746 31.469 29.700 0.038 0.000 1.267 245 E HN 0.729 nan 8.360 nan 0.000 0.406 246 I N 0.340 120.885 120.570 -0.041 0.000 2.646 246 I HA 0.731 4.901 4.170 -0.000 0.000 0.299 246 I C -2.656 173.489 176.117 0.047 0.000 1.036 246 I CA -2.897 58.378 61.300 -0.040 0.000 1.074 246 I CB 1.973 39.897 38.000 -0.126 0.000 1.258 246 I HN 0.201 nan 8.210 nan 0.000 0.430 247 P HA 0.417 nan 4.420 nan 0.000 0.278 247 P C -0.870 176.424 177.300 -0.009 0.000 1.238 247 P CA -0.043 63.060 63.100 0.004 0.000 0.794 247 P CB 1.017 32.702 31.700 -0.026 0.000 0.955 248 I N 1.717 122.238 120.570 -0.081 0.000 2.410 248 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 248 I C -0.115 175.890 176.117 -0.188 0.000 1.009 248 I CA -0.273 60.927 61.300 -0.166 0.000 1.111 248 I CB 1.743 39.533 38.000 -0.351 0.000 1.262 248 I HN 0.107 nan 8.210 nan 0.000 0.443 249 T N 5.608 120.056 114.554 -0.177 0.000 2.770 249 T HA 0.392 4.742 4.350 -0.000 0.000 0.283 249 T C -0.166 174.388 174.700 -0.243 0.000 0.988 249 T CA -0.447 61.544 62.100 -0.183 0.000 0.957 249 T CB 1.878 70.668 68.868 -0.130 0.000 0.930 249 T HN 0.141 nan 8.240 nan 0.000 0.443 250 V N 4.412 124.135 119.914 -0.319 0.000 2.364 250 V HA 0.384 4.504 4.120 -0.000 0.000 0.272 250 V C 0.360 176.291 176.094 -0.271 0.000 1.036 250 V CA -0.433 61.632 62.300 -0.393 0.000 0.880 250 V CB 1.178 32.552 31.823 -0.749 0.000 0.991 250 V HN 0.951 nan 8.190 nan 0.000 0.460 251 T N 7.095 121.550 114.554 -0.165 0.000 2.770 251 T HA 0.672 5.022 4.350 -0.000 0.000 0.283 251 T C -0.307 174.426 174.700 0.054 0.000 0.988 251 T CA -0.120 61.948 62.100 -0.053 0.000 0.957 251 T CB 0.808 69.631 68.868 -0.074 0.000 0.930 251 T HN 0.374 nan 8.240 nan 0.000 0.443 252 I N 2.340 122.964 120.570 0.090 0.000 2.509 252 I HA 0.693 4.863 4.170 -0.000 0.000 0.293 252 I C -0.118 176.068 176.117 0.114 0.000 1.020 252 I CA -1.184 60.169 61.300 0.089 0.000 1.088 252 I CB 1.885 39.832 38.000 -0.089 0.000 1.267 252 I HN 0.630 nan 8.210 nan 0.000 0.430 253 A N 7.525 130.323 122.820 -0.037 0.000 2.291 253 A HA 0.768 5.088 4.320 -0.000 0.000 0.311 253 A C -2.663 174.811 177.584 -0.183 0.000 1.224 253 A CA -1.710 50.134 52.037 -0.322 0.000 0.821 253 A CB 0.544 18.945 19.000 -0.999 0.000 1.172 253 A HN 0.319 nan 8.150 nan 0.000 0.494 254 P HA 0.248 nan 4.420 nan 0.000 0.266 254 P C -0.554 176.568 177.300 -0.295 0.000 1.195 254 P CA 0.521 63.446 63.100 -0.291 0.000 0.768 254 P CB 0.457 31.938 31.700 -0.365 0.000 0.838 255 M N 1.496 120.867 119.600 -0.382 0.000 2.457 255 M HA 0.239 4.719 4.480 -0.000 0.000 0.300 255 M C -0.074 175.995 176.300 -0.385 0.000 1.141 255 M CA -0.594 54.513 55.300 -0.321 0.000 0.901 255 M CB 1.894 34.300 32.600 -0.324 0.000 1.687 255 M HN 0.347 nan 8.290 nan 0.000 0.449 256 C N 1.099 120.154 119.300 -0.408 0.000 4.165 256 C HA -0.141 4.319 4.460 -0.000 0.000 0.299 256 C C 0.555 175.059 174.990 -0.811 0.000 1.445 256 C CA 0.233 58.705 59.018 -0.909 0.000 2.029 256 C CB -3.423 23.651 27.740 -1.110 0.000 1.288 256 C HN 0.921 nan 8.230 nan 0.000 0.752 257 S N 1.616 117.121 115.700 -0.326 0.000 2.515 257 S HA 0.337 4.807 4.470 -0.000 0.000 0.285 257 S C 0.250 174.753 174.600 -0.162 0.000 1.265 257 S CA 0.229 58.280 58.200 -0.247 0.000 1.079 257 S CB 0.386 63.601 63.200 0.025 0.000 0.877 257 S HN 0.826 nan 8.310 nan 0.000 0.493 258 E N 2.192 122.120 120.200 -0.453 0.000 2.340 258 E HA 0.651 5.001 4.350 -0.000 0.000 0.273 258 E C -1.629 174.532 176.600 -0.731 0.000 0.891 258 E CA -0.898 55.316 56.400 -0.310 0.000 0.757 258 E CB 1.159 30.876 29.700 0.028 0.000 1.231 258 E HN 0.394 nan 8.360 nan 0.000 0.439 259 F N 1.047 120.880 119.950 -0.195 0.000 2.556 259 F HA 0.470 4.997 4.527 -0.000 0.000 0.314 259 F C -0.341 175.269 175.800 -0.317 0.000 1.106 259 F CA -0.728 57.046 58.000 -0.376 0.000 0.911 259 F CB 2.273 40.776 39.000 -0.829 0.000 1.190 259 F HN 0.456 nan 8.300 nan 0.000 0.448 260 N N -0.402 118.297 118.700 -0.001 0.000 2.312 260 N HA 0.655 5.395 4.740 -0.000 0.000 0.296 260 N C -0.277 175.384 175.510 0.252 0.000 1.193 260 N CA -0.448 52.662 53.050 0.100 0.000 0.773 260 N CB 2.007 40.516 38.487 0.036 0.000 1.435 260 N HN 0.944 nan 8.380 nan 0.000 0.484 261 G N 0.513 109.486 108.800 0.289 0.000 2.368 261 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.290 261 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.290 261 G C -0.757 174.343 174.900 0.334 0.000 1.098 261 G CA -0.410 44.895 45.100 0.342 0.000 1.073 261 G HN 0.419 nan 8.290 nan 0.000 0.511 262 L N 0.553 121.939 121.223 0.271 0.000 2.367 262 L HA 0.861 5.201 4.340 -0.000 0.000 0.275 262 L C 0.639 177.540 176.870 0.052 0.000 1.129 262 L CA 0.126 55.001 54.840 0.059 0.000 0.839 262 L CB 0.490 42.544 42.059 -0.008 0.000 1.133 262 L HN 0.816 nan 8.230 nan 0.000 0.453 263 R N 2.242 122.767 120.500 0.041 0.000 3.720 263 R HA 0.449 4.789 4.340 -0.000 0.000 0.258 263 R C -0.992 175.379 176.300 0.118 0.000 1.014 263 R CA -0.662 55.476 56.100 0.064 0.000 0.849 263 R CB -0.384 29.945 30.300 0.048 0.000 1.669 263 R HN 0.544 nan 8.270 nan 0.000 0.399 264 N N 0.650 119.391 118.700 0.068 0.000 2.482 264 N HA 0.153 4.893 4.740 -0.000 0.000 0.260 264 N C -0.374 175.065 175.510 -0.118 0.000 1.236 264 N CA -0.544 52.531 53.050 0.042 0.000 0.938 264 N CB 0.861 39.349 38.487 0.001 0.000 1.128 264 N HN 0.329 nan 8.380 nan 0.000 0.448 265 V N 1.263 120.940 119.914 -0.396 0.000 2.585 265 V HA -0.004 4.116 4.120 -0.000 0.000 0.296 265 V C 0.186 176.094 176.094 -0.310 0.000 1.035 265 V CA 0.125 62.032 62.300 -0.655 0.000 1.084 265 V CB 0.120 31.284 31.823 -1.098 0.000 0.953 265 V HN 0.800 nan 8.190 nan 0.000 0.483 266 T N 7.250 121.690 114.554 -0.190 0.000 2.799 266 T HA 0.422 4.772 4.350 -0.000 0.000 0.296 266 T C 0.206 174.728 174.700 -0.297 0.000 0.947 266 T CA 0.345 62.379 62.100 -0.110 0.000 1.141 266 T CB 0.767 69.703 68.868 0.113 0.000 0.891 266 T HN 0.979 nan 8.240 nan 0.000 0.533 267 A N 6.282 128.946 122.820 -0.259 0.000 2.654 267 A HA 0.584 4.904 4.320 -0.000 0.000 0.345 267 A C -2.070 175.366 177.584 -0.247 0.000 1.368 267 A CA -1.475 50.386 52.037 -0.293 0.000 0.895 267 A CB -0.136 18.742 19.000 -0.204 0.000 1.143 267 A HN 0.542 nan 8.150 nan 0.000 0.490 268 P HA 0.169 nan 4.420 nan 0.000 0.271 268 P C -0.454 176.612 177.300 -0.390 0.000 1.218 268 P CA -0.211 62.673 63.100 -0.360 0.000 0.780 268 P CB 0.667 32.115 31.700 -0.419 0.000 0.901 269 K N 2.265 122.421 120.400 -0.407 0.000 2.250 269 K HA 0.190 4.510 4.320 -0.000 0.000 0.280 269 K C -0.518 175.903 176.600 -0.299 0.000 1.098 269 K CA -0.316 55.816 56.287 -0.258 0.000 0.916 269 K CB -0.258 32.139 32.500 -0.172 0.000 1.209 269 K HN 0.256 nan 8.250 nan 0.000 0.461 270 F N 2.606 122.590 119.950 0.057 0.000 2.663 270 F HA 0.148 4.675 4.527 -0.000 0.000 0.299 270 F C 0.551 176.375 175.800 0.041 0.000 1.143 270 F CA -0.165 57.882 58.000 0.077 0.000 1.387 270 F CB 0.265 39.310 39.000 0.074 0.000 1.019 270 F HN 0.425 nan 8.300 nan 0.000 0.523 271 Q N 0.000 119.883 119.800 0.138 0.000 2.315 271 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 271 Q CA 0.000 55.855 55.803 0.087 0.000 1.022 271 Q CB 0.000 28.771 28.738 0.055 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481