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 2b34_1_E DATA FIRST_RESID 8 DATA SEQUENCE ARINPTNSAL FVCDLQEKFA SNIKYFPEII TTSRRLIDAA RILSIPTIVT DATA SEQUENCE EQYPKGLGHT VPTLKEGLAE NTPIFDKTKF SMCIPPTEDT LKKVQNVILV DATA SEQUENCE GIEAHVCVLQ TTYDLLERGL NVHVVVDAVS SRSHTDRHFA FKQMEQAGAI DATA SEQUENCE LTTSEATILG LVGGSDHPKF KEVQKLILTS APDTGLVPLS KL 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.662 177.584 0.130 0.000 1.274 8 A CA 0.000 52.085 52.037 0.081 0.000 0.836 8 A CB 0.000 19.019 19.000 0.032 0.000 0.831 9 R N 2.114 122.660 120.500 0.077 0.000 2.272 9 R HA 0.395 4.736 4.340 0.000 0.000 0.323 9 R C -0.013 176.290 176.300 0.004 0.000 1.002 9 R CA -0.562 55.565 56.100 0.044 0.000 0.900 9 R CB 0.754 31.068 30.300 0.024 0.000 1.151 9 R HN 0.613 nan 8.270 nan 0.000 0.507 10 I N 0.701 121.239 120.570 -0.052 0.000 2.634 10 I HA 0.267 4.437 4.170 0.000 0.000 0.284 10 I C -0.176 175.894 176.117 -0.079 0.000 1.124 10 I CA -0.372 60.847 61.300 -0.134 0.000 1.417 10 I CB 0.281 38.080 38.000 -0.335 0.000 1.396 10 I HN 0.503 nan 8.210 nan 0.000 0.571 11 N N 4.911 123.576 118.700 -0.059 0.000 2.647 11 N HA 0.594 5.334 4.740 0.000 0.000 0.266 11 N C -2.773 172.722 175.510 -0.025 0.000 1.373 11 N CA -1.830 51.202 53.050 -0.030 0.000 0.807 11 N CB 1.103 39.592 38.487 0.004 0.000 1.513 11 N HN 0.198 nan 8.380 nan 0.000 0.505 12 P HA -0.067 nan 4.420 nan 0.000 0.225 12 P C 0.565 177.877 177.300 0.020 0.000 1.148 12 P CA 1.449 64.555 63.100 0.010 0.000 0.779 12 P CB 0.002 31.729 31.700 0.044 0.000 0.780 13 T N -5.042 109.525 114.554 0.022 0.000 3.040 13 T HA 0.048 4.398 4.350 0.000 0.000 0.250 13 T C 1.060 175.770 174.700 0.017 0.000 1.058 13 T CA 0.124 62.238 62.100 0.023 0.000 0.988 13 T CB -0.709 68.175 68.868 0.026 0.000 0.993 13 T HN 0.070 nan 8.240 nan 0.000 0.519 14 N N 0.345 119.048 118.700 0.006 0.000 2.200 14 N HA 0.248 4.988 4.740 0.000 0.000 0.224 14 N C -0.525 174.982 175.510 -0.005 0.000 1.179 14 N CA -0.555 52.498 53.050 0.004 0.000 0.877 14 N CB 0.589 39.077 38.487 0.003 0.000 1.072 14 N HN 0.178 nan 8.380 nan 0.000 0.519 15 S N -0.432 115.263 115.700 -0.008 0.000 2.599 15 S HA 0.896 5.366 4.470 0.000 0.000 0.294 15 S C -1.083 173.527 174.600 0.017 0.000 1.094 15 S CA -0.691 57.495 58.200 -0.023 0.000 0.931 15 S CB 1.923 65.082 63.200 -0.069 0.000 1.093 15 S HN 0.462 nan 8.310 nan 0.000 0.488 16 A N 1.275 124.113 122.820 0.029 0.000 2.435 16 A HA 0.805 5.125 4.320 0.000 0.000 0.304 16 A C -1.531 176.142 177.584 0.150 0.000 1.064 16 A CA -0.615 51.495 52.037 0.122 0.000 0.727 16 A CB 1.105 20.240 19.000 0.226 0.000 1.284 16 A HN 0.675 nan 8.150 nan 0.000 0.415 17 L N 1.822 123.172 121.223 0.212 0.000 2.272 17 L HA 0.754 5.094 4.340 0.000 0.000 0.289 17 L C -1.751 175.361 176.870 0.403 0.000 1.032 17 L CA -0.205 54.765 54.840 0.218 0.000 0.810 17 L CB 0.331 42.453 42.059 0.105 0.000 1.205 17 L HN 0.487 nan 8.230 nan 0.000 0.422 18 F N 5.039 125.008 119.950 0.032 0.000 2.411 18 F HA 0.486 5.013 4.527 0.000 0.000 0.352 18 F C -0.112 175.707 175.800 0.031 0.000 1.123 18 F CA -0.833 57.193 58.000 0.043 0.000 1.044 18 F CB 1.812 40.845 39.000 0.055 0.000 1.135 18 F HN 0.108 nan 8.300 nan 0.000 0.461 19 V N 3.612 123.587 119.914 0.102 0.000 2.311 19 V HA 0.169 4.289 4.120 0.000 0.000 0.275 19 V C -0.210 175.912 176.094 0.048 0.000 1.022 19 V CA -0.810 61.525 62.300 0.058 0.000 0.830 19 V CB 1.244 33.076 31.823 0.016 0.000 1.012 19 V HN 0.861 nan 8.190 nan 0.000 0.452 20 C N 6.002 125.340 119.300 0.063 0.000 2.227 20 C HA 0.356 4.816 4.460 0.000 0.000 0.333 20 C C 0.764 175.767 174.990 0.021 0.000 1.145 20 C CA -0.450 58.601 59.018 0.055 0.000 1.643 20 C CB -1.867 25.910 27.740 0.062 0.000 2.185 20 C HN 1.015 nan 8.230 nan 0.000 0.497 21 D N 3.501 123.926 120.400 0.042 0.000 2.751 21 D HA -0.204 4.436 4.640 0.000 0.000 0.233 21 D C -0.059 176.268 176.300 0.044 0.000 1.149 21 D CA 0.882 54.913 54.000 0.051 0.000 0.682 21 D CB -1.030 39.777 40.800 0.011 0.000 1.068 21 D HN 0.676 nan 8.370 nan 0.000 0.429 22 L N 0.713 121.983 121.223 0.078 0.000 2.384 22 L HA 0.101 4.441 4.340 0.000 0.000 0.258 22 L C 1.070 178.100 176.870 0.266 0.000 1.266 22 L CA 0.277 55.197 54.840 0.134 0.000 1.162 22 L CB -0.020 42.054 42.059 0.025 0.000 1.375 22 L HN -0.056 nan 8.230 nan 0.000 0.420 23 Q N 0.364 120.408 119.800 0.408 0.000 2.248 23 Q HA 0.220 4.560 4.340 0.000 0.000 0.263 23 Q C 0.555 176.791 176.000 0.392 0.000 1.007 23 Q CA -0.665 55.375 55.803 0.394 0.000 0.877 23 Q CB 2.095 31.069 28.738 0.394 0.000 1.315 23 Q HN 0.344 nan 8.270 nan 0.000 0.454 24 E N 0.674 120.997 120.200 0.204 0.000 2.072 24 E HA -0.147 4.203 4.350 0.000 0.000 0.191 24 E C 0.793 177.362 176.600 -0.052 0.000 0.985 24 E CA 0.824 57.284 56.400 0.100 0.000 0.801 24 E CB 0.258 29.998 29.700 0.068 0.000 0.750 24 E HN 0.292 nan 8.360 nan 0.000 0.452 25 K N 0.143 120.469 120.400 -0.122 0.000 2.589 25 K HA -0.030 4.290 4.320 0.000 0.000 0.192 25 K C 0.820 177.166 176.600 -0.423 0.000 1.029 25 K CA 0.513 56.637 56.287 -0.271 0.000 1.031 25 K CB 0.017 32.330 32.500 -0.311 0.000 0.821 25 K HN 0.151 nan 8.250 nan 0.000 0.502 26 F N 0.466 120.284 119.950 -0.220 0.000 2.721 26 F HA 0.204 4.731 4.527 0.000 0.000 0.301 26 F C 1.245 176.589 175.800 -0.760 0.000 1.096 26 F CA -0.465 57.344 58.000 -0.319 0.000 1.308 26 F CB 0.067 38.984 39.000 -0.137 0.000 1.086 26 F HN -0.182 nan 8.300 nan 0.000 0.587 27 A N 0.407 122.770 122.820 -0.762 0.000 3.052 27 A HA 0.435 4.755 4.320 0.000 0.000 0.266 27 A C 0.897 178.240 177.584 -0.401 0.000 1.855 27 A CA 0.945 52.404 52.037 -0.964 0.000 1.473 27 A CB -1.103 17.602 19.000 -0.491 0.000 1.038 27 A HN 0.371 nan 8.150 nan 0.000 0.619 28 S N -1.234 114.276 115.700 -0.316 0.000 1.962 28 S HA -0.060 4.410 4.470 0.000 0.000 0.193 28 S C 0.900 175.442 174.600 -0.096 0.000 0.756 28 S CA 0.355 58.466 58.200 -0.149 0.000 1.439 28 S CB -0.688 62.438 63.200 -0.124 0.000 0.887 28 S HN 0.566 nan 8.310 nan 0.000 0.347 29 N N 0.657 119.308 118.700 -0.082 0.000 2.402 29 N HA 0.348 5.088 4.740 0.000 0.000 0.174 29 N C -0.618 174.895 175.510 0.005 0.000 1.027 29 N CA 0.347 53.386 53.050 -0.020 0.000 0.891 29 N CB 0.227 38.732 38.487 0.030 0.000 1.016 29 N HN 0.289 nan 8.380 nan 0.000 0.439 30 I N 2.112 122.708 120.570 0.044 0.000 2.441 30 I HA 0.006 4.176 4.170 0.000 0.000 0.287 30 I C 0.178 176.353 176.117 0.097 0.000 1.049 30 I CA -0.289 61.080 61.300 0.116 0.000 1.381 30 I CB 0.768 38.943 38.000 0.292 0.000 1.409 30 I HN -0.159 nan 8.210 nan 0.000 0.523 31 K N 6.512 126.922 120.400 0.016 0.000 2.412 31 K HA 0.034 4.354 4.320 0.000 0.000 0.281 31 K C -0.391 176.312 176.600 0.171 0.000 1.027 31 K CA 0.041 56.294 56.287 -0.057 0.000 0.989 31 K CB -0.149 32.229 32.500 -0.203 0.000 0.935 31 K HN 0.494 nan 8.250 nan 0.000 0.475 32 Y N 0.023 120.403 120.300 0.134 0.000 3.689 32 Y HA -0.288 4.262 4.550 0.000 0.000 0.221 32 Y C 0.979 176.960 175.900 0.136 0.000 1.247 32 Y CA 0.280 58.457 58.100 0.129 0.000 1.671 32 Y CB -2.791 35.737 38.460 0.113 0.000 1.521 32 Y HN 0.671 nan 8.280 nan 0.000 0.632 33 F N 1.466 121.492 119.950 0.126 0.000 2.095 33 F HA -0.138 4.389 4.527 0.000 0.000 0.298 33 F C -0.205 175.653 175.800 0.096 0.000 1.104 33 F CA 2.070 60.130 58.000 0.100 0.000 1.232 33 F CB -1.053 37.992 39.000 0.075 0.000 0.987 33 F HN 0.016 nan 8.300 nan 0.000 0.475 34 P HA -0.152 nan 4.420 nan 0.000 0.216 34 P C 1.171 178.491 177.300 0.034 0.000 1.150 34 P CA 1.725 64.893 63.100 0.113 0.000 0.837 34 P CB 0.006 31.792 31.700 0.144 0.000 0.786 35 E N -0.808 119.441 120.200 0.082 0.000 2.047 35 E HA -0.110 4.240 4.350 0.000 0.000 0.191 35 E C 1.885 178.476 176.600 -0.015 0.000 0.987 35 E CA 0.867 57.301 56.400 0.057 0.000 0.799 35 E CB -1.040 28.733 29.700 0.123 0.000 0.752 35 E HN 0.153 nan 8.360 nan 0.000 0.449 36 I N 0.508 121.053 120.570 -0.042 0.000 2.286 36 I HA -0.218 3.952 4.170 0.000 0.000 0.248 36 I C 1.772 177.786 176.117 -0.173 0.000 1.115 36 I CA 0.735 61.974 61.300 -0.101 0.000 1.392 36 I CB -0.179 37.761 38.000 -0.101 0.000 1.065 36 I HN 0.145 nan 8.210 nan 0.000 0.418 37 I N -0.020 120.390 120.570 -0.267 0.000 2.142 37 I HA -0.274 3.896 4.170 0.000 0.000 0.240 37 I C 2.473 178.525 176.117 -0.108 0.000 1.078 37 I CA 1.618 62.778 61.300 -0.233 0.000 1.343 37 I CB -1.779 36.061 38.000 -0.267 0.000 1.046 37 I HN 0.215 nan 8.210 nan 0.000 0.405 38 T N 0.819 115.330 114.554 -0.072 0.000 2.665 38 T HA -0.191 4.159 4.350 0.000 0.000 0.268 38 T C 1.875 176.550 174.700 -0.043 0.000 1.035 38 T CA 2.356 64.432 62.100 -0.040 0.000 1.151 38 T CB -0.396 68.460 68.868 -0.020 0.000 0.862 38 T HN 0.373 nan 8.240 nan 0.000 0.438 39 T N 1.526 116.051 114.554 -0.048 0.000 2.857 39 T HA -0.030 4.320 4.350 0.000 0.000 0.266 39 T C 2.452 177.126 174.700 -0.044 0.000 1.048 39 T CA 1.146 63.219 62.100 -0.045 0.000 1.139 39 T CB -0.327 68.514 68.868 -0.045 0.000 0.874 39 T HN 0.286 nan 8.240 nan 0.000 0.455 40 S N 1.243 116.911 115.700 -0.053 0.000 2.382 40 S HA -0.114 4.356 4.470 0.000 0.000 0.228 40 S C 2.123 176.702 174.600 -0.035 0.000 1.027 40 S CA 1.054 59.228 58.200 -0.044 0.000 0.991 40 S CB -0.249 62.915 63.200 -0.060 0.000 0.823 40 S HN 0.262 nan 8.310 nan 0.000 0.469 41 R N 1.818 122.294 120.500 -0.040 0.000 2.120 41 R HA 0.059 4.399 4.340 0.000 0.000 0.234 41 R C 2.123 178.406 176.300 -0.029 0.000 1.123 41 R CA 1.372 57.453 56.100 -0.031 0.000 0.975 41 R CB -0.384 29.898 30.300 -0.029 0.000 0.866 41 R HN 0.335 nan 8.270 nan 0.000 0.446 42 R N -0.573 119.908 120.500 -0.033 0.000 2.096 42 R HA -0.078 4.262 4.340 0.000 0.000 0.235 42 R C 2.070 178.350 176.300 -0.033 0.000 1.127 42 R CA 1.507 57.586 56.100 -0.035 0.000 0.968 42 R CB -0.364 29.913 30.300 -0.039 0.000 0.861 42 R HN 0.170 nan 8.270 nan 0.000 0.440 43 L N 0.263 121.469 121.223 -0.028 0.000 2.131 43 L HA -0.104 4.236 4.340 0.000 0.000 0.206 43 L C 2.184 179.045 176.870 -0.015 0.000 1.087 43 L CA 0.993 55.820 54.840 -0.022 0.000 0.767 43 L CB -0.240 41.810 42.059 -0.014 0.000 0.917 43 L HN 0.113 nan 8.230 nan 0.000 0.441 44 I N -0.149 120.413 120.570 -0.014 0.000 2.208 44 I HA -0.293 3.877 4.170 0.000 0.000 0.245 44 I C 2.075 178.183 176.117 -0.015 0.000 1.097 44 I CA 1.456 62.749 61.300 -0.011 0.000 1.363 44 I CB -1.060 36.932 38.000 -0.014 0.000 1.051 44 I HN 0.302 nan 8.210 nan 0.000 0.413 45 D N 0.946 121.334 120.400 -0.020 0.000 2.117 45 D HA -0.101 4.539 4.640 0.000 0.000 0.197 45 D C 2.271 178.557 176.300 -0.023 0.000 0.987 45 D CA 1.582 55.569 54.000 -0.022 0.000 0.829 45 D CB -0.062 40.722 40.800 -0.027 0.000 0.961 45 D HN 0.297 nan 8.370 nan 0.000 0.460 46 A N 0.961 123.764 122.820 -0.029 0.000 1.933 46 A HA -0.031 4.289 4.320 0.000 0.000 0.218 46 A C 2.294 179.864 177.584 -0.023 0.000 1.175 46 A CA 2.136 54.152 52.037 -0.034 0.000 0.628 46 A CB -0.636 18.337 19.000 -0.045 0.000 0.814 46 A HN 0.234 nan 8.150 nan 0.000 0.444 47 A N -0.434 122.377 122.820 -0.014 0.000 1.930 47 A HA -0.131 4.189 4.320 0.000 0.000 0.217 47 A C 2.249 179.834 177.584 0.002 0.000 1.175 47 A CA 1.597 53.632 52.037 -0.003 0.000 0.627 47 A CB -0.476 18.528 19.000 0.008 0.000 0.815 47 A HN 0.549 nan 8.150 nan 0.000 0.443 48 R N -0.295 120.203 120.500 -0.003 0.000 2.070 48 R HA -0.113 4.228 4.340 0.000 0.000 0.233 48 R C 1.899 178.202 176.300 0.004 0.000 1.137 48 R CA 1.740 57.839 56.100 -0.001 0.000 0.945 48 R CB -0.348 29.948 30.300 -0.007 0.000 0.845 48 R HN 0.417 nan 8.270 nan 0.000 0.430 49 I N 1.365 121.936 120.570 0.001 0.000 2.194 49 I HA -0.277 3.893 4.170 0.000 0.000 0.246 49 I C 2.012 178.146 176.117 0.028 0.000 1.093 49 I CA 1.526 62.831 61.300 0.009 0.000 1.355 49 I CB -0.776 37.223 38.000 -0.002 0.000 1.046 49 I HN 0.310 nan 8.210 nan 0.000 0.413 50 L N 0.196 121.432 121.223 0.023 0.000 2.628 50 L HA 0.135 4.475 4.340 0.000 0.000 0.229 50 L C 0.640 177.534 176.870 0.041 0.000 1.137 50 L CA -0.059 54.806 54.840 0.043 0.000 0.909 50 L CB -0.200 41.866 42.059 0.011 0.000 1.137 50 L HN 0.152 nan 8.230 nan 0.000 0.470 51 S N 0.723 116.441 115.700 0.029 0.000 3.706 51 S HA -0.168 4.302 4.470 0.000 0.000 0.363 51 S C 0.196 174.813 174.600 0.028 0.000 0.999 51 S CA 0.413 58.629 58.200 0.027 0.000 1.143 51 S CB -1.911 61.307 63.200 0.030 0.000 0.902 51 S HN 0.337 nan 8.310 nan 0.000 0.476 52 I N 1.755 122.340 120.570 0.024 0.000 2.315 52 I HA 0.280 4.450 4.170 0.000 0.000 0.291 52 I C -2.056 174.085 176.117 0.039 0.000 1.006 52 I CA -2.491 58.827 61.300 0.029 0.000 1.265 52 I CB 0.971 38.983 38.000 0.019 0.000 1.387 52 I HN -0.073 nan 8.210 nan 0.000 0.475 53 P HA 0.016 nan 4.420 nan 0.000 0.261 53 P C -0.792 176.558 177.300 0.083 0.000 1.183 53 P CA 0.258 63.397 63.100 0.065 0.000 0.761 53 P CB 0.308 32.060 31.700 0.087 0.000 0.785 54 T N 4.729 119.310 114.554 0.046 0.000 2.797 54 T HA 0.515 4.865 4.350 0.000 0.000 0.279 54 T C -0.018 174.659 174.700 -0.038 0.000 0.991 54 T CA -0.390 61.729 62.100 0.030 0.000 0.979 54 T CB 0.655 69.525 68.868 0.004 0.000 0.943 54 T HN 0.132 nan 8.240 nan 0.000 0.444 55 I N 3.584 124.091 120.570 -0.106 0.000 2.433 55 I HA 0.491 4.661 4.170 0.000 0.000 0.292 55 I C -0.299 175.663 176.117 -0.258 0.000 1.001 55 I CA -0.920 60.213 61.300 -0.279 0.000 1.119 55 I CB 1.689 39.284 38.000 -0.676 0.000 1.289 55 I HN 0.340 nan 8.210 nan 0.000 0.438 56 V N 4.883 124.659 119.914 -0.230 0.000 2.555 56 V HA 0.630 4.750 4.120 0.000 0.000 0.302 56 V C 0.235 176.266 176.094 -0.106 0.000 1.038 56 V CA -0.560 61.654 62.300 -0.143 0.000 0.887 56 V CB 2.040 33.793 31.823 -0.116 0.000 0.991 56 V HN 0.906 nan 8.190 nan 0.000 0.434 57 T N 0.858 115.402 114.554 -0.016 0.000 2.924 57 T HA 0.780 5.130 4.350 0.000 0.000 0.291 57 T C -0.812 173.940 174.700 0.087 0.000 1.045 57 T CA -0.846 61.293 62.100 0.065 0.000 1.015 57 T CB 2.344 71.271 68.868 0.098 0.000 1.103 57 T HN 0.661 nan 8.240 nan 0.000 0.496 58 E N 1.014 121.289 120.200 0.124 0.000 2.241 58 E HA 0.289 4.639 4.350 0.000 0.000 0.263 58 E C -1.168 175.535 176.600 0.171 0.000 0.882 58 E CA -0.812 55.676 56.400 0.146 0.000 0.769 58 E CB 2.262 32.051 29.700 0.149 0.000 1.185 58 E HN 0.616 nan 8.360 nan 0.000 0.415 59 Q N 2.561 122.486 119.800 0.209 0.000 2.293 59 Q HA 0.017 4.357 4.340 0.000 0.000 0.263 59 Q C -0.959 175.212 176.000 0.285 0.000 1.002 59 Q CA -0.195 55.764 55.803 0.260 0.000 0.910 59 Q CB 0.097 29.021 28.738 0.310 0.000 1.185 59 Q HN 0.549 nan 8.270 nan 0.000 0.401 60 Y N 6.005 126.365 120.300 0.100 0.000 2.993 60 Y HA -0.232 4.319 4.550 0.000 0.000 0.206 60 Y C -1.759 174.147 175.900 0.009 0.000 1.256 60 Y CA 0.607 58.739 58.100 0.054 0.000 0.808 60 Y CB -0.470 38.024 38.460 0.056 0.000 1.211 60 Y HN 0.731 nan 8.280 nan 0.000 0.417 61 P HA -0.202 nan 4.420 nan 0.000 0.221 61 P C 1.198 178.234 177.300 -0.440 0.000 1.145 61 P CA 1.727 64.656 63.100 -0.284 0.000 0.795 61 P CB 0.177 31.730 31.700 -0.244 0.000 0.775 62 K N -0.477 119.593 120.400 -0.551 0.000 2.097 62 K HA -0.055 4.265 4.320 0.000 0.000 0.206 62 K C 2.283 178.608 176.600 -0.459 0.000 1.049 62 K CA 1.689 57.664 56.287 -0.521 0.000 0.933 62 K CB -0.600 31.552 32.500 -0.581 0.000 0.717 62 K HN 0.219 nan 8.250 nan 0.000 0.442 63 G N -0.269 108.199 108.800 -0.552 0.000 2.719 63 G HA2 0.031 3.992 3.960 0.000 0.000 0.211 63 G HA3 0.031 3.992 3.960 0.000 0.000 0.211 63 G C 1.100 175.911 174.900 -0.147 0.000 1.140 63 G CA -0.113 44.877 45.100 -0.183 0.000 0.790 63 G HN 0.073 nan 8.290 nan 0.000 0.529 64 L N 0.234 121.352 121.223 -0.175 0.000 2.906 64 L HA 0.395 4.735 4.340 0.000 0.000 0.255 64 L C 1.347 178.107 176.870 -0.183 0.000 1.166 64 L CA 0.112 54.830 54.840 -0.202 0.000 0.977 64 L CB 0.300 42.286 42.059 -0.122 0.000 1.313 64 L HN 0.326 nan 8.230 nan 0.000 0.549 65 G N 0.183 108.834 108.800 -0.248 0.000 2.698 65 G HA2 -0.203 3.757 3.960 0.000 0.000 0.233 65 G HA3 -0.203 3.757 3.960 0.000 0.000 0.233 65 G C -0.596 174.100 174.900 -0.340 0.000 1.352 65 G CA -0.593 44.331 45.100 -0.292 0.000 0.879 65 G HN 0.230 nan 8.290 nan 0.000 0.567 66 H N -0.531 118.555 119.070 0.027 0.000 2.630 66 H HA 0.549 5.105 4.556 0.000 0.000 0.343 66 H C 0.635 176.008 175.328 0.075 0.000 1.232 66 H CA 0.161 56.234 56.048 0.042 0.000 1.294 66 H CB 0.722 30.494 29.762 0.016 0.000 1.746 66 H HN 0.637 nan 8.280 nan 0.000 0.593 67 T N 1.577 116.260 114.554 0.215 0.000 2.905 67 T HA 0.000 4.350 4.350 0.000 0.000 0.299 67 T C 0.661 175.443 174.700 0.137 0.000 1.024 67 T CA -0.233 61.957 62.100 0.151 0.000 1.151 67 T CB 0.011 68.933 68.868 0.090 0.000 0.987 67 T HN 0.206 nan 8.240 nan 0.000 0.535 68 V N 8.084 128.089 119.914 0.151 0.000 2.583 68 V HA -0.046 4.074 4.120 0.000 0.000 0.302 68 V C -1.009 175.135 176.094 0.082 0.000 1.033 68 V CA -0.707 61.676 62.300 0.138 0.000 1.194 68 V CB 0.403 32.323 31.823 0.162 0.000 0.879 68 V HN 0.810 nan 8.190 nan 0.000 0.482 69 P HA -0.170 nan 4.420 nan 0.000 0.216 69 P C 1.742 179.058 177.300 0.028 0.000 1.154 69 P CA 1.758 64.883 63.100 0.042 0.000 0.865 69 P CB -0.032 31.693 31.700 0.040 0.000 0.789 70 T N -0.370 114.203 114.554 0.032 0.000 2.699 70 T HA -0.152 4.198 4.350 0.000 0.000 0.268 70 T C 1.733 176.436 174.700 0.005 0.000 1.036 70 T CA 1.246 63.356 62.100 0.017 0.000 1.147 70 T CB -0.942 67.936 68.868 0.018 0.000 0.862 70 T HN 0.111 nan 8.240 nan 0.000 0.446 71 L N 0.242 121.469 121.223 0.007 0.000 2.109 71 L HA -0.014 4.326 4.340 0.000 0.000 0.207 71 L C 2.672 179.539 176.870 -0.006 0.000 1.086 71 L CA 1.209 56.047 54.840 -0.004 0.000 0.760 71 L CB -0.514 41.543 42.059 -0.003 0.000 0.910 71 L HN 0.172 nan 8.230 nan 0.000 0.437 72 K N 0.436 120.836 120.400 -0.001 0.000 2.103 72 K HA -0.199 4.121 4.320 0.000 0.000 0.207 72 K C 1.939 178.529 176.600 -0.016 0.000 1.048 72 K CA 1.466 57.746 56.287 -0.012 0.000 0.930 72 K CB -0.106 32.388 32.500 -0.010 0.000 0.716 72 K HN 0.377 nan 8.250 nan 0.000 0.444 73 E N -0.487 119.707 120.200 -0.010 0.000 2.268 73 E HA -0.114 4.236 4.350 0.000 0.000 0.195 73 E C 1.857 178.449 176.600 -0.013 0.000 0.995 73 E CA 0.872 57.266 56.400 -0.011 0.000 0.836 73 E CB 0.048 29.745 29.700 -0.006 0.000 0.763 73 E HN 0.430 nan 8.360 nan 0.000 0.491 74 G N 0.333 109.124 108.800 -0.014 0.000 2.838 74 G HA2 0.077 4.037 3.960 0.000 0.000 0.210 74 G HA3 0.077 4.037 3.960 0.000 0.000 0.210 74 G C 0.565 175.454 174.900 -0.017 0.000 1.153 74 G CA -0.346 44.744 45.100 -0.015 0.000 0.778 74 G HN -0.001 nan 8.290 nan 0.000 0.539 75 L N 1.610 122.820 121.223 -0.021 0.000 2.485 75 L HA 0.359 4.699 4.340 0.000 0.000 0.275 75 L C 1.139 177.994 176.870 -0.024 0.000 1.207 75 L CA -0.693 54.131 54.840 -0.026 0.000 0.855 75 L CB 0.679 42.715 42.059 -0.038 0.000 1.114 75 L HN 0.133 nan 8.230 nan 0.000 0.485 76 A N 2.590 125.397 122.820 -0.021 0.000 2.483 76 A HA 0.077 4.397 4.320 0.000 0.000 0.238 76 A C 1.347 178.917 177.584 -0.023 0.000 1.070 76 A CA 0.037 52.063 52.037 -0.017 0.000 0.770 76 A CB 0.129 19.123 19.000 -0.010 0.000 1.008 76 A HN 0.975 nan 8.150 nan 0.000 0.497 77 E N 1.830 122.019 120.200 -0.018 0.000 2.132 77 E HA -0.284 4.066 4.350 0.000 0.000 0.218 77 E C -0.043 176.541 176.600 -0.028 0.000 1.058 77 E CA 1.990 58.378 56.400 -0.021 0.000 0.882 77 E CB -0.403 29.289 29.700 -0.014 0.000 0.774 77 E HN 0.605 nan 8.360 nan 0.000 0.467 78 N N 1.171 119.856 118.700 -0.026 0.000 3.025 78 N HA 0.133 4.873 4.740 0.000 0.000 0.315 78 N C -1.299 174.182 175.510 -0.048 0.000 1.511 78 N CA 0.062 53.093 53.050 -0.032 0.000 1.097 78 N CB 1.348 39.825 38.487 -0.017 0.000 1.395 78 N HN 0.059 nan 8.380 nan 0.000 0.511 79 T N 2.970 117.483 114.554 -0.068 0.000 2.728 79 T HA 0.263 4.614 4.350 0.000 0.000 0.296 79 T C -2.042 172.552 174.700 -0.178 0.000 0.940 79 T CA -0.970 61.069 62.100 -0.101 0.000 1.013 79 T CB 1.190 70.006 68.868 -0.087 0.000 0.912 79 T HN 0.192 nan 8.240 nan 0.000 0.484 80 P HA 0.392 nan 4.420 nan 0.000 0.275 80 P C -0.835 176.047 177.300 -0.697 0.000 1.227 80 P CA -0.375 62.411 63.100 -0.523 0.000 0.781 80 P CB 0.830 32.136 31.700 -0.656 0.000 0.906 81 I N 3.001 123.161 120.570 -0.684 0.000 2.410 81 I HA 0.289 4.459 4.170 0.000 0.000 0.286 81 I C -0.536 175.308 176.117 -0.455 0.000 1.009 81 I CA -0.685 60.327 61.300 -0.480 0.000 1.111 81 I CB 0.858 38.732 38.000 -0.210 0.000 1.262 81 I HN 0.108 nan 8.210 nan 0.000 0.443 82 F N 4.609 124.550 119.950 -0.015 0.000 2.427 82 F HA 0.302 4.829 4.527 0.000 0.000 0.346 82 F C 0.642 176.459 175.800 0.029 0.000 1.120 82 F CA -1.313 56.687 58.000 0.000 0.000 1.033 82 F CB 0.863 39.850 39.000 -0.021 0.000 1.126 82 F HN 0.440 nan 8.300 nan 0.000 0.462 83 D N 3.217 123.753 120.400 0.227 0.000 2.341 83 D HA 0.361 5.001 4.640 0.000 0.000 0.245 83 D C -0.694 175.703 176.300 0.161 0.000 1.106 83 D CA -0.401 53.702 54.000 0.172 0.000 0.905 83 D CB 1.824 42.709 40.800 0.142 0.000 1.202 83 D HN 0.762 nan 8.370 nan 0.000 0.426 84 K N -1.124 119.368 120.400 0.154 0.000 2.555 84 K HA 0.389 4.709 4.320 0.000 0.000 0.279 84 K C -0.171 176.510 176.600 0.135 0.000 0.986 84 K CA -0.847 55.514 56.287 0.124 0.000 0.880 84 K CB 1.451 34.017 32.500 0.110 0.000 1.474 84 K HN 0.399 nan 8.250 nan 0.000 0.433 85 T N -2.825 111.768 114.554 0.066 0.000 2.955 85 T HA 0.103 4.453 4.350 0.000 0.000 0.251 85 T C 0.427 175.053 174.700 -0.123 0.000 1.002 85 T CA -0.026 62.077 62.100 0.004 0.000 0.970 85 T CB 0.086 68.921 68.868 -0.056 0.000 1.091 85 T HN 0.551 nan 8.240 nan 0.000 0.495 86 K N 0.578 120.917 120.400 -0.103 0.000 2.436 86 K HA 0.144 4.464 4.320 0.000 0.000 0.275 86 K C 0.170 176.752 176.600 -0.030 0.000 0.999 86 K CA -0.449 55.739 56.287 -0.165 0.000 0.980 86 K CB 0.249 32.709 32.500 -0.067 0.000 0.919 86 K HN -0.012 nan 8.250 nan 0.000 0.484 87 F N 1.157 121.121 119.950 0.024 0.000 2.146 87 F HA -0.087 4.440 4.527 0.000 0.000 0.298 87 F C 1.726 177.542 175.800 0.027 0.000 1.096 87 F CA 0.592 58.602 58.000 0.016 0.000 1.275 87 F CB -0.789 38.207 39.000 -0.008 0.000 1.008 87 F HN 0.438 nan 8.300 nan 0.000 0.480 88 S N 0.324 116.148 115.700 0.206 0.000 2.549 88 S HA 0.084 4.554 4.470 0.000 0.000 0.279 88 S C 1.146 175.832 174.600 0.143 0.000 1.321 88 S CA -0.514 57.778 58.200 0.154 0.000 1.054 88 S CB 0.538 63.816 63.200 0.129 0.000 0.899 88 S HN 0.237 nan 8.310 nan 0.000 0.497 89 M N 2.948 122.650 119.600 0.170 0.000 2.557 89 M HA 0.036 4.517 4.480 0.000 0.000 0.259 89 M C 0.664 177.076 176.300 0.186 0.000 1.086 89 M CA 0.245 55.654 55.300 0.180 0.000 1.096 89 M CB -0.312 32.441 32.600 0.256 0.000 1.424 89 M HN 0.533 nan 8.290 nan 0.000 0.488 90 C N 3.568 122.977 119.300 0.182 0.000 2.645 90 C HA 0.303 4.763 4.460 0.000 0.000 0.451 90 C C 0.841 175.874 174.990 0.072 0.000 1.018 90 C CA -1.184 57.925 59.018 0.151 0.000 1.180 90 C CB -2.508 25.312 27.740 0.133 0.000 1.563 90 C HN 0.333 nan 8.230 nan 0.000 0.551 91 I N -0.242 120.346 120.570 0.029 0.000 2.750 91 I HA 0.466 4.636 4.170 0.000 0.000 0.308 91 I C -1.939 174.127 176.117 -0.086 0.000 1.016 91 I CA -2.583 58.698 61.300 -0.033 0.000 1.098 91 I CB 0.796 38.764 38.000 -0.054 0.000 1.279 91 I HN -0.029 nan 8.210 nan 0.000 0.454 92 P HA -0.142 nan 4.420 nan 0.000 0.219 92 P C -1.440 175.747 177.300 -0.188 0.000 1.158 92 P CA 2.270 65.306 63.100 -0.106 0.000 0.895 92 P CB -1.333 30.314 31.700 -0.089 0.000 0.792 93 P HA -0.117 nan 4.420 nan 0.000 0.221 93 P C 1.263 178.232 177.300 -0.551 0.000 1.145 93 P CA 1.765 64.490 63.100 -0.625 0.000 0.795 93 P CB -0.806 30.093 31.700 -1.337 0.000 0.775 94 T N -5.034 109.320 114.554 -0.333 0.000 3.044 94 T HA 0.103 4.454 4.350 0.000 0.000 0.250 94 T C 1.599 176.336 174.700 0.062 0.000 1.081 94 T CA 0.096 62.152 62.100 -0.072 0.000 1.040 94 T CB -0.325 68.546 68.868 0.005 0.000 0.962 94 T HN -0.106 nan 8.240 nan 0.000 0.506 95 E N 2.083 122.289 120.200 0.011 0.000 2.077 95 E HA -0.128 4.222 4.350 0.000 0.000 0.193 95 E C 1.741 178.375 176.600 0.057 0.000 0.989 95 E CA 1.255 57.681 56.400 0.045 0.000 0.800 95 E CB -0.398 29.309 29.700 0.012 0.000 0.746 95 E HN 0.527 nan 8.360 nan 0.000 0.452 96 D N -0.253 120.171 120.400 0.040 0.000 2.123 96 D HA -0.114 4.526 4.640 0.000 0.000 0.196 96 D C 1.872 178.218 176.300 0.076 0.000 0.992 96 D CA 1.552 55.581 54.000 0.049 0.000 0.833 96 D CB -0.444 40.379 40.800 0.039 0.000 0.954 96 D HN 0.145 nan 8.370 nan 0.000 0.455 97 T N 0.729 115.349 114.554 0.111 0.000 2.720 97 T HA -0.101 4.249 4.350 0.000 0.000 0.268 97 T C 2.133 176.922 174.700 0.148 0.000 1.037 97 T CA 0.636 62.825 62.100 0.147 0.000 1.144 97 T CB -0.262 68.732 68.868 0.211 0.000 0.864 97 T HN 0.155 nan 8.240 nan 0.000 0.444 98 L N 0.373 121.689 121.223 0.155 0.000 2.141 98 L HA -0.055 4.285 4.340 0.000 0.000 0.209 98 L C 2.518 179.426 176.870 0.062 0.000 1.094 98 L CA 1.196 56.100 54.840 0.107 0.000 0.763 98 L CB -0.472 41.650 42.059 0.105 0.000 0.908 98 L HN 0.244 nan 8.230 nan 0.000 0.437 99 K N 0.387 120.822 120.400 0.059 0.000 2.209 99 K HA -0.168 4.152 4.320 0.000 0.000 0.204 99 K C 1.872 178.495 176.600 0.039 0.000 1.048 99 K CA 1.183 57.495 56.287 0.042 0.000 0.940 99 K CB -0.044 32.478 32.500 0.037 0.000 0.729 99 K HN 0.316 nan 8.250 nan 0.000 0.451 100 K N 0.566 120.995 120.400 0.048 0.000 2.356 100 K HA 0.030 4.350 4.320 0.000 0.000 0.195 100 K C 0.608 177.231 176.600 0.039 0.000 1.037 100 K CA 0.247 56.560 56.287 0.043 0.000 1.014 100 K CB 0.558 33.089 32.500 0.051 0.000 0.815 100 K HN 0.026 nan 8.250 nan 0.000 0.507 101 V N -1.976 117.962 119.914 0.040 0.000 3.019 101 V HA 0.270 4.390 4.120 0.000 0.000 0.317 101 V C 0.241 176.344 176.094 0.015 0.000 1.094 101 V CA -0.881 61.436 62.300 0.028 0.000 1.000 101 V CB 1.921 33.762 31.823 0.032 0.000 1.060 101 V HN -0.022 nan 8.190 nan 0.000 0.443 102 Q N 0.393 120.199 119.800 0.010 0.000 2.316 102 Q HA 0.379 4.719 4.340 0.000 0.000 0.235 102 Q C -0.277 175.735 176.000 0.019 0.000 0.863 102 Q CA 0.112 55.923 55.803 0.013 0.000 0.939 102 Q CB 0.650 29.399 28.738 0.018 0.000 1.108 102 Q HN 0.821 nan 8.270 nan 0.000 0.522 103 N N 0.347 119.053 118.700 0.009 0.000 2.249 103 N HA 0.361 5.101 4.740 0.000 0.000 0.296 103 N C -1.445 174.048 175.510 -0.028 0.000 1.051 103 N CA -0.236 52.834 53.050 0.032 0.000 0.815 103 N CB 3.017 41.498 38.487 -0.010 0.000 1.487 103 N HN -0.200 nan 8.380 nan 0.000 0.475 104 V N 2.818 122.722 119.914 -0.015 0.000 2.444 104 V HA 0.472 4.592 4.120 0.000 0.000 0.294 104 V C 0.134 176.221 176.094 -0.012 0.000 1.022 104 V CA -0.691 61.526 62.300 -0.139 0.000 0.850 104 V CB 1.606 33.158 31.823 -0.451 0.000 0.992 104 V HN 0.522 nan 8.190 nan 0.000 0.426 105 I N 5.714 126.276 120.570 -0.014 0.000 2.342 105 I HA 0.367 4.537 4.170 0.000 0.000 0.291 105 I C -0.629 175.527 176.117 0.065 0.000 1.010 105 I CA -0.387 60.934 61.300 0.035 0.000 1.308 105 I CB 1.344 39.342 38.000 -0.003 0.000 1.400 105 I HN 0.334 nan 8.210 nan 0.000 0.488 106 L N 9.038 130.303 121.223 0.070 0.000 2.349 106 L HA 0.627 4.967 4.340 0.000 0.000 0.278 106 L C -0.377 176.541 176.870 0.080 0.000 0.996 106 L CA -0.506 54.389 54.840 0.093 0.000 0.825 106 L CB 1.610 43.710 42.059 0.068 0.000 1.243 106 L HN 0.419 nan 8.230 nan 0.000 0.412 107 V N 2.442 122.407 119.914 0.086 0.000 3.046 107 V HA 1.140 5.260 4.120 0.000 0.000 0.316 107 V C 0.071 176.196 176.094 0.051 0.000 1.104 107 V CA 0.178 62.511 62.300 0.055 0.000 1.006 107 V CB 1.205 33.044 31.823 0.027 0.000 1.058 107 V HN 1.301 nan 8.190 nan 0.000 0.440 108 G N 1.526 110.342 108.800 0.026 0.000 2.316 108 G HA2 0.241 4.201 3.960 0.000 0.000 0.349 108 G HA3 0.241 4.201 3.960 0.000 0.000 0.349 108 G C -1.163 173.732 174.900 -0.009 0.000 1.274 108 G CA -0.329 44.772 45.100 0.001 0.000 1.018 108 G HN 2.052 nan 8.290 nan 0.000 0.486 109 I N -3.566 116.971 120.570 -0.055 0.000 3.002 109 I HA 0.897 5.067 4.170 0.000 0.000 0.310 109 I C 0.130 176.144 176.117 -0.170 0.000 1.087 109 I CA -0.795 60.445 61.300 -0.099 0.000 1.017 109 I CB 2.112 40.039 38.000 -0.121 0.000 1.226 109 I HN 0.892 nan 8.210 nan 0.000 0.443 110 E N 1.511 121.611 120.200 -0.167 0.000 2.309 110 E HA -0.181 4.169 4.350 0.000 0.000 0.250 110 E C 0.909 177.418 176.600 -0.152 0.000 1.120 110 E CA 0.412 56.681 56.400 -0.219 0.000 0.730 110 E CB -1.068 28.442 29.700 -0.317 0.000 1.271 110 E HN 0.852 nan 8.360 nan 0.000 0.396 111 A N 1.204 124.007 122.820 -0.028 0.000 1.927 111 A HA -0.286 4.034 4.320 0.000 0.000 0.220 111 A C 1.783 179.333 177.584 -0.056 0.000 1.185 111 A CA 2.128 54.135 52.037 -0.050 0.000 0.639 111 A CB -0.637 18.269 19.000 -0.157 0.000 0.820 111 A HN 0.710 nan 8.150 nan 0.000 0.451 112 H N -2.189 116.779 119.070 -0.171 0.000 2.539 112 H HA 0.364 4.920 4.556 0.000 0.000 0.269 112 H C 1.075 176.320 175.328 -0.138 0.000 0.980 112 H CA 0.971 56.934 56.048 -0.142 0.000 1.152 112 H CB -0.613 29.086 29.762 -0.105 0.000 1.407 112 H HN 0.292 nan 8.280 nan 0.000 0.564 113 V N -0.186 119.400 119.914 -0.547 0.000 4.233 113 V HA -0.044 4.076 4.120 0.000 0.000 0.183 113 V C 2.477 178.406 176.094 -0.275 0.000 1.097 113 V CA 0.559 62.542 62.300 -0.528 0.000 1.385 113 V CB -0.518 30.807 31.823 -0.830 0.000 1.805 113 V HN 0.371 nan 8.190 nan 0.000 0.496 114 C N 0.589 119.743 119.300 -0.243 0.000 2.446 114 C HA -0.055 4.405 4.460 0.000 0.000 0.277 114 C C 2.789 177.763 174.990 -0.027 0.000 1.275 114 C CA 0.906 59.891 59.018 -0.054 0.000 1.727 114 C CB -0.631 27.096 27.740 -0.022 0.000 2.010 114 C HN 0.490 nan 8.230 nan 0.000 0.486 115 V N 0.870 120.747 119.914 -0.061 0.000 2.343 115 V HA -0.184 3.936 4.120 0.000 0.000 0.247 115 V C 2.328 178.380 176.094 -0.070 0.000 1.051 115 V CA 1.908 64.193 62.300 -0.025 0.000 1.036 115 V CB -0.749 31.071 31.823 -0.006 0.000 0.654 115 V HN 0.506 nan 8.190 nan 0.000 0.451 116 L N -0.043 121.095 121.223 -0.141 0.000 2.027 116 L HA -0.121 4.219 4.340 0.000 0.000 0.206 116 L C 2.499 179.151 176.870 -0.364 0.000 1.074 116 L CA 1.884 56.552 54.840 -0.286 0.000 0.745 116 L CB -0.772 41.119 42.059 -0.280 0.000 0.898 116 L HN 0.230 nan 8.230 nan 0.000 0.433 117 Q N -0.737 118.973 119.800 -0.151 0.000 2.119 117 Q HA -0.136 4.204 4.340 0.000 0.000 0.201 117 Q C 2.149 178.182 176.000 0.055 0.000 0.972 117 Q CA 1.991 57.800 55.803 0.011 0.000 0.847 117 Q CB -0.824 27.988 28.738 0.123 0.000 0.903 117 Q HN 0.548 nan 8.270 nan 0.000 0.433 118 T N 0.947 115.525 114.554 0.041 0.000 2.708 118 T HA -0.127 4.223 4.350 0.000 0.000 0.266 118 T C 1.923 176.649 174.700 0.042 0.000 1.037 118 T CA 1.909 64.057 62.100 0.080 0.000 1.146 118 T CB -0.411 68.528 68.868 0.118 0.000 0.865 118 T HN 0.338 nan 8.240 nan 0.000 0.435 119 T N 1.305 115.842 114.554 -0.027 0.000 2.635 119 T HA -0.145 4.205 4.350 0.000 0.000 0.267 119 T C 1.723 176.459 174.700 0.059 0.000 1.040 119 T CA 1.394 63.471 62.100 -0.039 0.000 1.156 119 T CB -0.570 68.229 68.868 -0.116 0.000 0.863 119 T HN 0.324 nan 8.240 nan 0.000 0.430 120 Y N 1.892 122.208 120.300 0.027 0.000 2.128 120 Y HA -0.121 4.429 4.550 0.000 0.000 0.284 120 Y C 2.502 178.415 175.900 0.020 0.000 1.154 120 Y CA 0.449 58.563 58.100 0.023 0.000 1.149 120 Y CB -1.051 37.428 38.460 0.032 0.000 0.976 120 Y HN 0.221 nan 8.280 nan 0.000 0.505 121 D N -0.365 120.154 120.400 0.198 0.000 2.144 121 D HA -0.132 4.508 4.640 0.000 0.000 0.199 121 D C 2.346 178.693 176.300 0.078 0.000 0.984 121 D CA 1.005 55.078 54.000 0.120 0.000 0.834 121 D CB -0.412 40.455 40.800 0.112 0.000 0.955 121 D HN 0.280 nan 8.370 nan 0.000 0.465 122 L N -0.104 121.153 121.223 0.057 0.000 2.044 122 L HA -0.068 4.272 4.340 0.000 0.000 0.205 122 L C 2.482 179.361 176.870 0.015 0.000 1.075 122 L CA 0.518 55.362 54.840 0.006 0.000 0.747 122 L CB -0.321 41.703 42.059 -0.059 0.000 0.903 122 L HN 0.018 nan 8.230 nan 0.000 0.435 123 L N -0.346 120.901 121.223 0.040 0.000 2.079 123 L HA -0.222 4.118 4.340 0.000 0.000 0.210 123 L C 2.483 179.373 176.870 0.033 0.000 1.081 123 L CA 1.297 56.160 54.840 0.039 0.000 0.752 123 L CB -0.495 41.607 42.059 0.072 0.000 0.896 123 L HN 0.298 nan 8.230 nan 0.000 0.433 124 E N -0.058 120.168 120.200 0.044 0.000 2.204 124 E HA -0.194 4.156 4.350 0.000 0.000 0.195 124 E C 2.042 178.654 176.600 0.020 0.000 0.990 124 E CA 0.779 57.195 56.400 0.027 0.000 0.821 124 E CB 0.023 29.742 29.700 0.032 0.000 0.750 124 E HN 0.416 nan 8.360 nan 0.000 0.477 125 R N -0.598 119.915 120.500 0.022 0.000 2.313 125 R HA 0.053 4.393 4.340 0.000 0.000 0.199 125 R C 1.009 177.315 176.300 0.011 0.000 0.958 125 R CA 0.490 56.600 56.100 0.017 0.000 1.047 125 R CB 0.413 30.724 30.300 0.019 0.000 0.955 125 R HN 0.216 nan 8.270 nan 0.000 0.481 126 G N 0.917 109.723 108.800 0.009 0.000 2.143 126 G HA2 -0.275 3.685 3.960 0.000 0.000 0.248 126 G HA3 -0.275 3.685 3.960 0.000 0.000 0.248 126 G C -0.062 174.839 174.900 0.003 0.000 0.991 126 G CA -0.226 44.877 45.100 0.006 0.000 0.689 126 G HN 0.153 nan 8.290 nan 0.000 0.522 127 L N 0.228 121.449 121.223 -0.003 0.000 2.375 127 L HA 0.424 4.764 4.340 0.000 0.000 0.271 127 L C 0.689 177.552 176.870 -0.011 0.000 1.107 127 L CA -0.796 54.038 54.840 -0.011 0.000 0.806 127 L CB 0.905 42.941 42.059 -0.039 0.000 1.146 127 L HN 0.248 nan 8.230 nan 0.000 0.447 128 N N 0.735 119.439 118.700 0.007 0.000 2.472 128 N HA 0.397 5.137 4.740 0.000 0.000 0.277 128 N C -1.275 174.232 175.510 -0.005 0.000 1.081 128 N CA -0.543 52.503 53.050 -0.007 0.000 0.973 128 N CB 1.494 40.021 38.487 0.067 0.000 1.105 128 N HN 0.148 nan 8.380 nan 0.000 0.470 129 V N 2.338 122.178 119.914 -0.122 0.000 2.409 129 V HA 0.216 4.336 4.120 0.000 0.000 0.291 129 V C -0.839 175.122 176.094 -0.222 0.000 1.020 129 V CA -0.754 61.494 62.300 -0.087 0.000 0.848 129 V CB 0.891 32.672 31.823 -0.069 0.000 0.990 129 V HN 0.726 nan 8.190 nan 0.000 0.430 130 H N 2.726 121.763 119.070 -0.054 0.000 2.691 130 H HA 0.475 5.031 4.556 0.000 0.000 0.281 130 H C -0.349 174.953 175.328 -0.044 0.000 1.121 130 H CA -0.475 55.544 56.048 -0.048 0.000 1.254 130 H CB 1.271 31.005 29.762 -0.046 0.000 1.390 130 H HN 0.428 nan 8.280 nan 0.000 0.491 131 V N 4.385 124.303 119.914 0.006 0.000 2.389 131 V HA 0.044 4.165 4.120 0.000 0.000 0.264 131 V C 0.293 176.360 176.094 -0.045 0.000 1.049 131 V CA -0.630 61.673 62.300 0.005 0.000 0.932 131 V CB 0.874 32.709 31.823 0.020 0.000 1.011 131 V HN 0.493 nan 8.190 nan 0.000 0.475 132 V N 7.095 126.999 119.914 -0.016 0.000 2.326 132 V HA 0.009 4.129 4.120 0.000 0.000 0.249 132 V C 1.432 177.474 176.094 -0.087 0.000 1.114 132 V CA 0.418 62.687 62.300 -0.050 0.000 1.028 132 V CB 0.734 32.547 31.823 -0.017 0.000 1.170 132 V HN 0.882 nan 8.190 nan 0.000 0.494 133 V N 1.849 121.620 119.914 -0.238 0.000 2.392 133 V HA -0.175 3.945 4.120 0.000 0.000 0.249 133 V C 1.753 177.768 176.094 -0.132 0.000 1.059 133 V CA 2.038 64.085 62.300 -0.422 0.000 1.051 133 V CB -0.620 30.686 31.823 -0.863 0.000 0.658 133 V HN 0.860 nan 8.190 nan 0.000 0.455 134 D N 1.127 121.458 120.400 -0.115 0.000 2.336 134 D HA 0.237 4.877 4.640 0.000 0.000 0.229 134 D C 1.171 177.450 176.300 -0.035 0.000 1.061 134 D CA 0.948 54.904 54.000 -0.073 0.000 0.875 134 D CB 0.296 41.041 40.800 -0.093 0.000 0.904 134 D HN 0.672 nan 8.370 nan 0.000 0.525 135 A N -0.137 122.677 122.820 -0.010 0.000 2.609 135 A HA 0.453 4.773 4.320 0.000 0.000 0.286 135 A C -0.217 177.389 177.584 0.037 0.000 1.138 135 A CA -0.366 51.669 52.037 -0.004 0.000 0.960 135 A CB 0.821 19.811 19.000 -0.018 0.000 1.208 135 A HN 0.075 nan 8.150 nan 0.000 0.541 136 V N 0.020 120.002 119.914 0.114 0.000 2.577 136 V HA 0.766 4.886 4.120 0.000 0.000 0.303 136 V C -0.167 176.059 176.094 0.221 0.000 1.042 136 V CA -0.183 62.225 62.300 0.180 0.000 0.872 136 V CB 1.606 33.609 31.823 0.300 0.000 0.998 136 V HN 0.338 nan 8.190 nan 0.000 0.423 137 S N 2.923 118.695 115.700 0.120 0.000 2.688 137 S HA 0.887 5.357 4.470 0.000 0.000 0.275 137 S C -0.966 173.667 174.600 0.055 0.000 1.175 137 S CA -0.309 57.956 58.200 0.108 0.000 0.818 137 S CB 2.349 65.657 63.200 0.179 0.000 1.157 137 S HN 0.737 nan 8.310 nan 0.000 0.482 138 S N 0.077 115.806 115.700 0.049 0.000 2.685 138 S HA 0.473 4.943 4.470 0.000 0.000 0.282 138 S C 0.551 175.155 174.600 0.007 0.000 1.159 138 S CA -0.828 57.397 58.200 0.042 0.000 0.833 138 S CB 1.605 64.805 63.200 -0.000 0.000 1.151 138 S HN 0.737 nan 8.310 nan 0.000 0.485 139 R N 0.925 121.434 120.500 0.015 0.000 2.096 139 R HA 0.020 4.360 4.340 0.000 0.000 0.235 139 R C 0.742 176.968 176.300 -0.123 0.000 1.127 139 R CA 1.344 57.428 56.100 -0.026 0.000 0.968 139 R CB -0.156 30.157 30.300 0.021 0.000 0.861 139 R HN 0.482 nan 8.270 nan 0.000 0.440 140 S N -0.873 114.741 115.700 -0.144 0.000 2.451 140 S HA 0.137 4.607 4.470 0.000 0.000 0.301 140 S C 0.246 174.764 174.600 -0.137 0.000 1.116 140 S CA -0.702 57.397 58.200 -0.167 0.000 1.093 140 S CB 1.106 64.224 63.200 -0.138 0.000 1.017 140 S HN 0.406 nan 8.310 nan 0.000 0.482 141 H N 2.610 121.680 119.070 -0.001 0.000 2.387 141 H HA -0.071 4.485 4.556 0.000 0.000 0.299 141 H C 1.942 177.294 175.328 0.041 0.000 1.099 141 H CA 2.334 58.406 56.048 0.040 0.000 1.315 141 H CB 0.039 29.832 29.762 0.051 0.000 1.380 141 H HN 0.596 nan 8.280 nan 0.000 0.513 142 T N 0.218 114.858 114.554 0.144 0.000 2.777 142 T HA -0.139 4.211 4.350 0.000 0.000 0.266 142 T C 1.415 176.210 174.700 0.158 0.000 1.040 142 T CA 1.386 63.592 62.100 0.177 0.000 1.141 142 T CB -0.209 68.725 68.868 0.111 0.000 0.868 142 T HN 0.371 nan 8.240 nan 0.000 0.444 143 D N 0.816 121.167 120.400 -0.082 0.000 2.123 143 D HA -0.084 4.556 4.640 0.000 0.000 0.196 143 D C 2.238 178.403 176.300 -0.225 0.000 0.992 143 D CA 0.908 54.718 54.000 -0.318 0.000 0.833 143 D CB -0.260 39.954 40.800 -0.978 0.000 0.954 143 D HN 0.287 nan 8.370 nan 0.000 0.455 144 R N -0.112 120.274 120.500 -0.189 0.000 2.066 144 R HA -0.141 4.199 4.340 0.000 0.000 0.232 144 R C 2.357 178.408 176.300 -0.415 0.000 1.131 144 R CA 1.063 56.976 56.100 -0.312 0.000 0.955 144 R CB -0.296 29.907 30.300 -0.162 0.000 0.851 144 R HN 0.327 nan 8.270 nan 0.000 0.432 145 H N -0.634 118.330 119.070 -0.175 0.000 2.319 145 H HA -0.170 4.386 4.556 0.000 0.000 0.299 145 H C 1.445 176.625 175.328 -0.246 0.000 1.092 145 H CA 2.133 58.094 56.048 -0.144 0.000 1.302 145 H CB -0.045 29.659 29.762 -0.096 0.000 1.373 145 H HN 0.218 nan 8.280 nan 0.000 0.497 146 F N 0.028 119.971 119.950 -0.011 0.000 2.664 146 F HA 0.129 4.657 4.527 0.000 0.000 0.296 146 F C 2.665 178.427 175.800 -0.064 0.000 1.125 146 F CA 0.540 58.527 58.000 -0.020 0.000 1.444 146 F CB -0.117 38.904 39.000 0.036 0.000 1.114 146 F HN 0.187 nan 8.300 nan 0.000 0.576 147 A N 0.271 123.073 122.820 -0.029 0.000 1.877 147 A HA -0.174 4.147 4.320 0.000 0.000 0.216 147 A C 1.924 179.469 177.584 -0.064 0.000 1.186 147 A CA 1.559 53.538 52.037 -0.097 0.000 0.620 147 A CB -1.128 17.739 19.000 -0.221 0.000 0.822 147 A HN 0.271 nan 8.150 nan 0.000 0.443 148 F N 0.379 120.298 119.950 -0.052 0.000 2.171 148 F HA -0.105 4.422 4.527 0.000 0.000 0.300 148 F C 2.235 177.972 175.800 -0.105 0.000 1.090 148 F CA 1.338 59.280 58.000 -0.096 0.000 1.293 148 F CB -0.727 38.188 39.000 -0.142 0.000 1.013 148 F HN 0.179 nan 8.300 nan 0.000 0.486 149 K N -0.005 120.414 120.400 0.032 0.000 2.026 149 K HA -0.206 4.114 4.320 0.000 0.000 0.208 149 K C 2.087 178.734 176.600 0.078 0.000 1.048 149 K CA 1.602 57.888 56.287 -0.002 0.000 0.929 149 K CB -0.383 32.066 32.500 -0.085 0.000 0.713 149 K HN 0.314 nan 8.250 nan 0.000 0.439 150 Q N 0.266 120.136 119.800 0.116 0.000 2.061 150 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 150 Q C 2.164 178.250 176.000 0.143 0.000 0.984 150 Q CA 1.694 57.589 55.803 0.154 0.000 0.846 150 Q CB -0.066 28.768 28.738 0.161 0.000 0.902 150 Q HN 0.322 nan 8.270 nan 0.000 0.421 151 M N -0.056 119.587 119.600 0.071 0.000 2.117 151 M HA -0.200 4.280 4.480 0.000 0.000 0.262 151 M C 2.113 178.452 176.300 0.064 0.000 1.065 151 M CA 1.385 56.712 55.300 0.046 0.000 1.114 151 M CB -0.209 32.411 32.600 0.032 0.000 1.361 151 M HN 0.226 nan 8.290 nan 0.000 0.408 152 E N 0.242 120.474 120.200 0.053 0.000 2.072 152 E HA -0.216 4.134 4.350 0.000 0.000 0.191 152 E C 1.985 178.607 176.600 0.037 0.000 0.985 152 E CA 1.092 57.506 56.400 0.023 0.000 0.801 152 E CB 0.071 29.772 29.700 0.001 0.000 0.750 152 E HN 0.530 nan 8.360 nan 0.000 0.452 153 Q N -0.443 119.395 119.800 0.063 0.000 2.152 153 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 153 Q C 1.987 178.032 176.000 0.076 0.000 0.985 153 Q CA 1.401 57.245 55.803 0.069 0.000 0.863 153 Q CB -0.092 28.701 28.738 0.093 0.000 0.904 153 Q HN 0.271 nan 8.270 nan 0.000 0.422 154 A N -0.624 122.268 122.820 0.121 0.000 2.123 154 A HA 0.250 4.570 4.320 0.000 0.000 0.214 154 A C 1.536 179.165 177.584 0.076 0.000 1.152 154 A CA 1.084 53.202 52.037 0.135 0.000 0.728 154 A CB 0.162 19.352 19.000 0.318 0.000 0.814 154 A HN 0.477 nan 8.150 nan 0.000 0.464 155 G N -2.502 106.325 108.800 0.045 0.000 2.205 155 G HA2 0.226 4.186 3.960 0.000 0.000 0.180 155 G HA3 0.226 4.186 3.960 0.000 0.000 0.180 155 G C 0.359 175.241 174.900 -0.031 0.000 1.004 155 G CA 0.064 45.166 45.100 0.004 0.000 0.670 155 G HN 1.362 nan 8.290 nan 0.000 0.496 156 A N 0.101 122.907 122.820 -0.023 0.000 2.386 156 A HA 0.702 5.022 4.320 0.000 0.000 0.248 156 A C 0.437 177.955 177.584 -0.111 0.000 1.082 156 A CA 0.118 52.110 52.037 -0.074 0.000 0.789 156 A CB 0.280 19.256 19.000 -0.040 0.000 1.025 156 A HN 0.743 nan 8.150 nan 0.000 0.490 157 I N 1.857 122.309 120.570 -0.196 0.000 2.304 157 I HA 0.151 4.321 4.170 0.000 0.000 0.291 157 I C -0.446 175.586 176.117 -0.141 0.000 1.018 157 I CA 0.004 61.187 61.300 -0.195 0.000 1.260 157 I CB 0.968 38.772 38.000 -0.328 0.000 1.390 157 I HN 0.447 nan 8.210 nan 0.000 0.475 158 L N 6.773 127.918 121.223 -0.130 0.000 2.334 158 L HA 0.260 4.600 4.340 0.000 0.000 0.286 158 L C 0.476 177.248 176.870 -0.164 0.000 1.108 158 L CA 0.163 54.894 54.840 -0.181 0.000 0.875 158 L CB 0.214 42.139 42.059 -0.223 0.000 1.246 158 L HN 0.623 nan 8.230 nan 0.000 0.439 159 T N 1.234 115.706 114.554 -0.136 0.000 2.905 159 T HA 0.697 5.047 4.350 0.000 0.000 0.283 159 T C -0.027 174.602 174.700 -0.117 0.000 1.031 159 T CA -0.299 61.746 62.100 -0.090 0.000 1.002 159 T CB 1.786 70.649 68.868 -0.007 0.000 1.200 159 T HN 0.610 nan 8.240 nan 0.000 0.560 160 T N -0.948 113.555 114.554 -0.085 0.000 2.930 160 T HA 0.450 4.800 4.350 0.000 0.000 0.290 160 T C 1.567 176.231 174.700 -0.059 0.000 1.052 160 T CA -0.016 62.032 62.100 -0.087 0.000 1.017 160 T CB 1.240 70.056 68.868 -0.086 0.000 1.137 160 T HN 0.655 nan 8.240 nan 0.000 0.511 161 S N 0.341 116.007 115.700 -0.057 0.000 2.365 161 S HA -0.260 4.210 4.470 0.000 0.000 0.225 161 S C 1.707 176.281 174.600 -0.044 0.000 1.039 161 S CA 1.604 59.776 58.200 -0.047 0.000 1.033 161 S CB -0.861 62.311 63.200 -0.047 0.000 0.887 161 S HN 0.857 nan 8.310 nan 0.000 0.447 162 E N 1.553 121.727 120.200 -0.043 0.000 2.072 162 E HA -0.019 4.331 4.350 0.000 0.000 0.190 162 E C 2.241 178.824 176.600 -0.028 0.000 0.982 162 E CA 0.784 57.163 56.400 -0.036 0.000 0.803 162 E CB -0.433 29.248 29.700 -0.032 0.000 0.755 162 E HN 0.659 nan 8.360 nan 0.000 0.453 163 A N 0.236 123.037 122.820 -0.030 0.000 1.933 163 A HA -0.164 4.156 4.320 0.000 0.000 0.218 163 A C 2.326 179.896 177.584 -0.023 0.000 1.175 163 A CA 1.968 53.992 52.037 -0.023 0.000 0.628 163 A CB -0.790 18.195 19.000 -0.026 0.000 0.814 163 A HN 0.288 nan 8.150 nan 0.000 0.444 164 T N 0.319 114.854 114.554 -0.031 0.000 2.770 164 T HA -0.063 4.287 4.350 0.000 0.000 0.263 164 T C 1.779 176.447 174.700 -0.054 0.000 1.039 164 T CA 1.347 63.421 62.100 -0.043 0.000 1.142 164 T CB -0.259 68.585 68.868 -0.040 0.000 0.868 164 T HN 0.288 nan 8.240 nan 0.000 0.435 165 I N 1.302 121.843 120.570 -0.049 0.000 2.226 165 I HA -0.045 4.125 4.170 0.000 0.000 0.245 165 I C 2.226 178.314 176.117 -0.049 0.000 1.100 165 I CA 1.163 62.429 61.300 -0.056 0.000 1.374 165 I CB -1.345 36.621 38.000 -0.057 0.000 1.057 165 I HN 0.252 nan 8.210 nan 0.000 0.413 166 L N -0.009 121.201 121.223 -0.022 0.000 2.240 166 L HA 0.015 4.355 4.340 0.000 0.000 0.211 166 L C 2.531 179.398 176.870 -0.005 0.000 1.106 166 L CA 0.882 55.730 54.840 0.013 0.000 0.793 166 L CB -0.825 41.258 42.059 0.040 0.000 0.927 166 L HN 0.270 nan 8.230 nan 0.000 0.446 167 G N 0.270 109.055 108.800 -0.025 0.000 2.402 167 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 167 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 167 G C 1.612 176.480 174.900 -0.052 0.000 1.162 167 G CA 0.419 45.500 45.100 -0.032 0.000 0.777 167 G HN 0.206 nan 8.290 nan 0.000 0.539 168 L N 0.716 121.893 121.223 -0.078 0.000 2.083 168 L HA -0.078 4.262 4.340 0.000 0.000 0.209 168 L C 3.043 179.823 176.870 -0.151 0.000 1.083 168 L CA 1.185 55.962 54.840 -0.104 0.000 0.752 168 L CB -0.355 41.636 42.059 -0.113 0.000 0.899 168 L HN 0.281 nan 8.230 nan 0.000 0.433 169 V N -3.593 116.209 119.914 -0.186 0.000 2.788 169 V HA 0.288 4.408 4.120 0.000 0.000 0.251 169 V C 1.801 177.866 176.094 -0.049 0.000 1.068 169 V CA 0.918 63.032 62.300 -0.311 0.000 1.090 169 V CB -0.525 31.160 31.823 -0.231 0.000 0.710 169 V HN 0.533 nan 8.190 nan 0.000 0.467 170 G N -0.047 108.743 108.800 -0.016 0.000 2.302 170 G HA2 0.007 3.968 3.960 0.000 0.000 0.263 170 G HA3 0.007 3.968 3.960 0.000 0.000 0.263 170 G C 0.751 175.647 174.900 -0.006 0.000 0.995 170 G CA 0.201 45.304 45.100 0.004 0.000 0.622 170 G HN 1.965 nan 8.290 nan 0.000 0.538 171 G N -1.916 106.874 108.800 -0.018 0.000 2.489 171 G HA2 0.617 4.577 3.960 0.000 0.000 0.291 171 G HA3 0.617 4.577 3.960 0.000 0.000 0.291 171 G C 0.535 175.262 174.900 -0.288 0.000 1.487 171 G CA 0.757 45.789 45.100 -0.113 0.000 0.795 171 G HN 1.431 nan 8.290 nan 0.000 0.513 172 S N -1.126 114.219 115.700 -0.593 0.000 2.555 172 S HA 0.011 4.481 4.470 0.000 0.000 0.230 172 S C 0.952 175.214 174.600 -0.563 0.000 0.978 172 S CA 1.499 58.932 58.200 -1.278 0.000 0.934 172 S CB 0.199 62.691 63.200 -1.180 0.000 0.766 172 S HN 0.433 nan 8.310 nan 0.000 0.533 173 D N 0.740 120.995 120.400 -0.242 0.000 2.339 173 D HA 0.077 4.717 4.640 0.000 0.000 0.217 173 D C 0.461 176.762 176.300 0.002 0.000 1.050 173 D CA 0.013 53.960 54.000 -0.089 0.000 0.856 173 D CB -0.058 40.698 40.800 -0.074 0.000 0.922 173 D HN 0.465 nan 8.370 nan 0.000 0.518 174 H N 0.415 119.467 119.070 -0.029 0.000 2.928 174 H HA -0.011 4.545 4.556 0.000 0.000 0.338 174 H C -1.549 173.829 175.328 0.084 0.000 1.047 174 H CA -0.857 55.217 56.048 0.044 0.000 1.435 174 H CB 1.460 31.274 29.762 0.087 0.000 1.428 174 H HN -0.033 nan 8.280 nan 0.000 0.590 175 P HA -0.142 nan 4.420 nan 0.000 0.217 175 P C 0.620 177.993 177.300 0.121 0.000 1.148 175 P CA 1.463 64.531 63.100 -0.053 0.000 0.828 175 P CB 0.381 31.982 31.700 -0.164 0.000 0.783 176 K N -2.127 118.476 120.400 0.338 0.000 2.399 176 K HA 0.176 4.496 4.320 0.000 0.000 0.204 176 K C 1.231 177.974 176.600 0.239 0.000 1.023 176 K CA -0.359 56.092 56.287 0.274 0.000 1.127 176 K CB -0.743 31.910 32.500 0.254 0.000 0.856 176 K HN 0.175 nan 8.250 nan 0.000 0.514 177 F N 2.613 122.659 119.950 0.161 0.000 2.126 177 F HA -0.200 4.327 4.527 0.000 0.000 0.299 177 F C 1.717 177.536 175.800 0.031 0.000 1.096 177 F CA 1.638 59.679 58.000 0.069 0.000 1.255 177 F CB 0.318 39.362 39.000 0.074 0.000 0.997 177 F HN -0.151 nan 8.300 nan 0.000 0.479 178 K N 0.708 121.081 120.400 -0.044 0.000 2.097 178 K HA -0.159 4.161 4.320 0.000 0.000 0.205 178 K C 2.086 178.585 176.600 -0.169 0.000 1.050 178 K CA 1.550 57.745 56.287 -0.153 0.000 0.938 178 K CB -0.583 31.926 32.500 0.015 0.000 0.718 178 K HN 0.478 nan 8.250 nan 0.000 0.442 179 E N 0.466 120.613 120.200 -0.087 0.000 2.051 179 E HA -0.150 4.200 4.350 0.000 0.000 0.192 179 E C 1.945 178.477 176.600 -0.115 0.000 0.991 179 E CA 1.610 57.966 56.400 -0.073 0.000 0.799 179 E CB 0.011 29.698 29.700 -0.021 0.000 0.748 179 E HN 0.190 nan 8.360 nan 0.000 0.449 180 V N -0.947 118.879 119.914 -0.147 0.000 2.667 180 V HA -0.192 3.928 4.120 0.000 0.000 0.252 180 V C 2.177 178.130 176.094 -0.234 0.000 1.065 180 V CA 1.751 63.954 62.300 -0.161 0.000 1.083 180 V CB -0.435 31.308 31.823 -0.135 0.000 0.692 180 V HN 0.185 nan 8.190 nan 0.000 0.468 181 Q N 0.563 120.122 119.800 -0.402 0.000 2.170 181 Q HA -0.226 4.114 4.340 0.000 0.000 0.203 181 Q C 2.298 178.160 176.000 -0.231 0.000 0.976 181 Q CA 1.967 57.509 55.803 -0.435 0.000 0.858 181 Q CB -0.132 28.169 28.738 -0.729 0.000 0.907 181 Q HN 0.712 nan 8.270 nan 0.000 0.433 182 K N 0.068 120.359 120.400 -0.181 0.000 2.103 182 K HA -0.141 4.179 4.320 0.000 0.000 0.207 182 K C 2.038 178.584 176.600 -0.089 0.000 1.048 182 K CA 1.195 57.416 56.287 -0.110 0.000 0.930 182 K CB -0.105 32.344 32.500 -0.085 0.000 0.716 182 K HN 0.302 nan 8.250 nan 0.000 0.444 183 L N 0.714 121.879 121.223 -0.095 0.000 2.201 183 L HA -0.088 4.252 4.340 0.000 0.000 0.212 183 L C 1.947 178.776 176.870 -0.068 0.000 1.105 183 L CA 0.870 55.666 54.840 -0.073 0.000 0.775 183 L CB -0.340 41.676 42.059 -0.072 0.000 0.913 183 L HN 0.258 nan 8.230 nan 0.000 0.440 184 I N -4.849 115.672 120.570 -0.083 0.000 3.927 184 I HA 0.086 4.256 4.170 0.000 0.000 0.332 184 I C 1.682 177.763 176.117 -0.060 0.000 1.485 184 I CA -0.199 61.060 61.300 -0.067 0.000 1.131 184 I CB 0.267 38.226 38.000 -0.068 0.000 1.092 184 I HN -0.062 nan 8.210 nan 0.000 0.410 185 L N 1.809 122.995 121.223 -0.062 0.000 2.013 185 L HA -0.034 4.307 4.340 0.000 0.000 0.212 185 L C 1.449 178.299 176.870 -0.033 0.000 1.073 185 L CA 2.273 57.083 54.840 -0.049 0.000 0.753 185 L CB -0.392 41.639 42.059 -0.047 0.000 0.890 185 L HN 0.699 nan 8.230 nan 0.000 0.432 186 T N -3.152 111.384 114.554 -0.030 0.000 2.902 186 T HA 0.449 4.799 4.350 0.000 0.000 0.283 186 T C 0.307 174.992 174.700 -0.025 0.000 1.009 186 T CA -0.689 61.398 62.100 -0.023 0.000 1.051 186 T CB 1.191 70.048 68.868 -0.018 0.000 0.999 186 T HN 0.119 nan 8.240 nan 0.000 0.474 187 S N 1.663 117.350 115.700 -0.022 0.000 2.558 187 S HA 0.443 4.913 4.470 0.000 0.000 0.288 187 S C 0.918 175.502 174.600 -0.027 0.000 1.318 187 S CA -0.490 57.695 58.200 -0.025 0.000 1.056 187 S CB -0.068 63.118 63.200 -0.023 0.000 0.853 187 S HN 1.113 nan 8.310 nan 0.000 0.505 188 A N 4.848 127.647 122.820 -0.034 0.000 2.520 188 A HA 0.344 4.664 4.320 0.000 0.000 0.235 188 A C -1.789 175.774 177.584 -0.035 0.000 1.065 188 A CA -1.011 51.003 52.037 -0.037 0.000 0.764 188 A CB -0.634 18.339 19.000 -0.046 0.000 1.002 188 A HN 0.597 nan 8.150 nan 0.000 0.502 189 P HA 0.065 nan 4.420 nan 0.000 0.266 189 P C -0.493 176.777 177.300 -0.050 0.000 1.195 189 P CA -0.001 63.088 63.100 -0.018 0.000 0.768 189 P CB 0.307 32.011 31.700 0.007 0.000 0.838 190 D N 1.372 121.743 120.400 -0.048 0.000 2.455 190 D HA 0.086 4.726 4.640 0.000 0.000 0.241 190 D C 0.596 176.741 176.300 -0.258 0.000 1.138 190 D CA 0.192 54.129 54.000 -0.105 0.000 0.877 190 D CB 0.343 41.113 40.800 -0.050 0.000 1.187 190 D HN 0.341 nan 8.370 nan 0.000 0.451 191 T N 0.649 114.935 114.554 -0.448 0.000 3.339 191 T HA 0.407 4.758 4.350 0.000 0.000 0.292 191 T C 1.130 175.258 174.700 -0.954 0.000 1.012 191 T CA -0.138 61.297 62.100 -1.109 0.000 0.937 191 T CB 0.007 68.488 68.868 -0.645 0.000 1.164 191 T HN 0.719 nan 8.240 nan 0.000 0.509 192 G N 1.494 110.040 108.800 -0.424 0.000 2.249 192 G HA2 -0.239 3.721 3.960 0.000 0.000 0.273 192 G HA3 -0.239 3.721 3.960 0.000 0.000 0.273 192 G C 0.538 175.407 174.900 -0.051 0.000 1.036 192 G CA 0.509 45.548 45.100 -0.102 0.000 0.824 192 G HN 0.611 nan 8.290 nan 0.000 0.504 193 L N -1.122 120.058 121.223 -0.072 0.000 2.477 193 L HA 0.201 4.541 4.340 0.000 0.000 0.220 193 L C 0.932 177.798 176.870 -0.007 0.000 1.106 193 L CA 0.285 55.117 54.840 -0.014 0.000 0.851 193 L CB 0.351 42.383 42.059 -0.046 0.000 0.994 193 L HN 0.182 nan 8.230 nan 0.000 0.462 194 V N 0.827 120.727 119.914 -0.023 0.000 2.370 194 V HA 0.307 4.427 4.120 0.000 0.000 0.283 194 V C -1.896 174.194 176.094 -0.008 0.000 1.023 194 V CA -1.580 60.710 62.300 -0.017 0.000 0.857 194 V CB 0.851 32.658 31.823 -0.026 0.000 0.985 194 V HN 0.072 nan 8.190 nan 0.000 0.443 195 P HA 0.246 nan 4.420 nan 0.000 0.269 195 P C -0.089 177.208 177.300 -0.006 0.000 1.209 195 P CA -0.446 62.652 63.100 -0.003 0.000 0.776 195 P CB 0.457 32.158 31.700 0.003 0.000 0.876 196 L N 1.357 122.576 121.223 -0.007 0.000 2.573 196 L HA -0.031 4.309 4.340 0.000 0.000 0.290 196 L C 0.516 177.384 176.870 -0.004 0.000 1.247 196 L CA 0.637 55.474 54.840 -0.005 0.000 0.876 196 L CB 0.063 42.119 42.059 -0.005 0.000 1.123 196 L HN 0.468 nan 8.230 nan 0.000 0.505 197 S N 2.519 118.217 115.700 -0.003 0.000 2.508 197 S HA 0.299 4.769 4.470 0.000 0.000 0.284 197 S C -0.350 174.249 174.600 -0.002 0.000 1.192 197 S CA -0.935 57.263 58.200 -0.003 0.000 1.070 197 S CB 1.448 64.646 63.200 -0.003 0.000 1.004 197 S HN 0.492 nan 8.310 nan 0.000 0.493 198 K N 2.128 122.527 120.400 -0.001 0.000 2.202 198 K HA 0.423 4.743 4.320 0.000 0.000 0.264 198 K C -0.532 176.067 176.600 -0.001 0.000 1.010 198 K CA -0.688 55.599 56.287 -0.001 0.000 0.940 198 K CB 0.278 32.778 32.500 0.000 0.000 0.983 198 K HN 0.204 nan 8.250 nan 0.000 0.475 199 L N 0.000 121.223 121.223 -0.000 0.000 2.949 199 L HA 0.000 4.340 4.340 0.000 0.000 0.249 199 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 199 L CB 0.000 42.059 42.059 0.000 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502