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 2qko_1_B DATA FIRST_RESID 3 DATA SEQUENCE QNPERRAALV NAAIEVLARE GARGLTFRAV DVEANVPKGT ASNYFPSRDD DATA SEQUENCE LFDQVGKRIH ERLXXXXXXX XXXXXXXXNL ELAIEYXQGL FGRITRDRTG DATA SEQUENCE YLALQELRLE AVRRPELRTT LTRTISENLK RDIGFHLDSG LPGDRSTVLX DATA SEQUENCE LYLAXNALIV EHLTLPGVLE GVDTERLVAD LVTRAVATPD A 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.060 176.000 0.099 0.000 1.003 3 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 3 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 4 N N 1.172 119.928 118.700 0.094 0.000 2.418 4 N HA 0.079 4.819 4.740 0.000 0.000 0.199 4 N C -1.252 174.364 175.510 0.176 0.000 1.044 4 N CA 1.128 54.267 53.050 0.148 0.000 0.943 4 N CB -0.247 38.267 38.487 0.044 0.000 1.154 4 N HN 0.048 nan 8.380 nan 0.000 0.467 5 P HA -0.030 nan 4.420 nan 0.000 0.220 5 P C 0.666 177.996 177.300 0.050 0.000 1.152 5 P CA 1.151 64.297 63.100 0.078 0.000 0.812 5 P CB 0.200 31.930 31.700 0.049 0.000 0.792 6 E N 0.174 120.394 120.200 0.032 0.000 2.046 6 E HA -0.116 4.234 4.350 0.000 0.000 0.190 6 E C 2.271 178.856 176.600 -0.025 0.000 0.982 6 E CA 0.741 57.145 56.400 0.007 0.000 0.800 6 E CB -0.388 29.316 29.700 0.007 0.000 0.756 6 E HN 0.227 nan 8.360 nan 0.000 0.449 7 R N 1.000 121.474 120.500 -0.043 0.000 2.148 7 R HA -0.068 4.272 4.340 0.000 0.000 0.227 7 R C 2.405 178.532 176.300 -0.290 0.000 1.103 7 R CA 0.742 56.761 56.100 -0.135 0.000 0.983 7 R CB -0.008 30.220 30.300 -0.119 0.000 0.874 7 R HN 0.002 nan 8.270 nan 0.000 0.451 8 R N 0.022 120.366 120.500 -0.261 0.000 2.075 8 R HA -0.087 4.253 4.340 0.000 0.000 0.232 8 R C 1.967 178.242 176.300 -0.041 0.000 1.126 8 R CA 1.451 57.403 56.100 -0.247 0.000 0.963 8 R CB -0.218 30.093 30.300 0.017 0.000 0.858 8 R HN 0.201 nan 8.270 nan 0.000 0.435 9 A N 0.861 123.673 122.820 -0.013 0.000 1.933 9 A HA -0.083 4.237 4.320 0.000 0.000 0.218 9 A C 2.354 179.932 177.584 -0.010 0.000 1.175 9 A CA 1.585 53.628 52.037 0.010 0.000 0.628 9 A CB -0.678 18.328 19.000 0.009 0.000 0.814 9 A HN 0.546 nan 8.150 nan 0.000 0.444 10 A N -0.206 122.590 122.820 -0.041 0.000 1.902 10 A HA -0.056 4.265 4.320 0.000 0.000 0.217 10 A C 2.145 179.706 177.584 -0.039 0.000 1.181 10 A CA 1.539 53.548 52.037 -0.045 0.000 0.623 10 A CB -0.570 18.393 19.000 -0.062 0.000 0.818 10 A HN 0.481 nan 8.150 nan 0.000 0.443 11 L N -0.708 120.488 121.223 -0.046 0.000 2.109 11 L HA -0.119 4.221 4.340 0.000 0.000 0.207 11 L C 2.474 179.373 176.870 0.049 0.000 1.086 11 L CA 0.722 55.572 54.840 0.017 0.000 0.760 11 L CB -0.475 41.614 42.059 0.050 0.000 0.910 11 L HN 0.233 nan 8.230 nan 0.000 0.437 12 V N 0.087 120.038 119.914 0.061 0.000 2.295 12 V HA -0.263 3.857 4.120 0.000 0.000 0.246 12 V C 2.202 178.275 176.094 -0.036 0.000 1.049 12 V CA 1.845 64.148 62.300 0.006 0.000 1.024 12 V CB -0.661 31.189 31.823 0.045 0.000 0.648 12 V HN 0.454 nan 8.190 nan 0.000 0.447 13 N N 0.748 119.434 118.700 -0.023 0.000 2.069 13 N HA -0.163 4.577 4.740 0.000 0.000 0.191 13 N C 1.894 177.379 175.510 -0.042 0.000 1.031 13 N CA 1.811 54.840 53.050 -0.034 0.000 0.852 13 N CB -0.740 37.730 38.487 -0.029 0.000 1.018 13 N HN 0.468 nan 8.380 nan 0.000 0.423 14 A N 0.628 123.427 122.820 -0.035 0.000 1.917 14 A HA -0.115 4.205 4.320 0.000 0.000 0.219 14 A C 2.307 179.857 177.584 -0.058 0.000 1.182 14 A CA 2.286 54.301 52.037 -0.036 0.000 0.633 14 A CB -1.066 17.922 19.000 -0.020 0.000 0.819 14 A HN 0.357 nan 8.150 nan 0.000 0.448 15 A N -0.403 122.366 122.820 -0.085 0.000 1.930 15 A HA -0.023 4.297 4.320 0.000 0.000 0.217 15 A C 2.111 179.615 177.584 -0.133 0.000 1.175 15 A CA 1.419 53.366 52.037 -0.149 0.000 0.627 15 A CB -0.554 18.299 19.000 -0.244 0.000 0.815 15 A HN 0.505 nan 8.150 nan 0.000 0.443 16 I N -0.440 120.071 120.570 -0.097 0.000 2.286 16 I HA -0.205 3.965 4.170 0.000 0.000 0.248 16 I C 2.483 178.566 176.117 -0.057 0.000 1.115 16 I CA 1.095 62.352 61.300 -0.072 0.000 1.392 16 I CB -0.267 37.697 38.000 -0.059 0.000 1.065 16 I HN 0.300 nan 8.210 nan 0.000 0.418 17 E N 0.527 120.695 120.200 -0.053 0.000 2.051 17 E HA -0.158 4.192 4.350 0.000 0.000 0.192 17 E C 2.453 179.029 176.600 -0.041 0.000 0.991 17 E CA 1.185 57.559 56.400 -0.042 0.000 0.799 17 E CB -0.363 29.315 29.700 -0.037 0.000 0.748 17 E HN 0.299 nan 8.360 nan 0.000 0.449 18 V N 1.617 121.499 119.914 -0.053 0.000 2.332 18 V HA -0.251 3.869 4.120 0.000 0.000 0.248 18 V C 2.601 178.667 176.094 -0.046 0.000 1.055 18 V CA 1.406 63.674 62.300 -0.053 0.000 1.038 18 V CB -0.519 31.260 31.823 -0.074 0.000 0.651 18 V HN 0.181 nan 8.190 nan 0.000 0.450 19 L N -0.095 121.094 121.223 -0.057 0.000 2.017 19 L HA -0.162 4.178 4.340 0.000 0.000 0.208 19 L C 2.673 179.540 176.870 -0.005 0.000 1.073 19 L CA 1.698 56.522 54.840 -0.026 0.000 0.745 19 L CB -0.676 41.366 42.059 -0.028 0.000 0.894 19 L HN 0.354 nan 8.230 nan 0.000 0.432 20 A N -0.378 122.435 122.820 -0.012 0.000 1.930 20 A HA -0.175 4.145 4.320 0.000 0.000 0.217 20 A C 2.371 179.952 177.584 -0.005 0.000 1.175 20 A CA 1.393 53.428 52.037 -0.004 0.000 0.627 20 A CB -0.370 18.624 19.000 -0.010 0.000 0.815 20 A HN 0.328 nan 8.150 nan 0.000 0.443 21 R N -1.224 119.269 120.500 -0.011 0.000 2.080 21 R HA 0.027 4.367 4.340 0.000 0.000 0.222 21 R C 1.667 177.962 176.300 -0.008 0.000 1.107 21 R CA 1.233 57.327 56.100 -0.011 0.000 0.980 21 R CB 0.004 30.295 30.300 -0.015 0.000 0.879 21 R HN 0.471 nan 8.270 nan 0.000 0.439 22 E N -1.046 119.150 120.200 -0.007 0.000 2.288 22 E HA 0.215 4.565 4.350 0.000 0.000 0.200 22 E C 0.773 177.376 176.600 0.006 0.000 0.880 22 E CA 0.781 57.179 56.400 -0.003 0.000 0.971 22 E CB 1.100 30.795 29.700 -0.008 0.000 0.954 22 E HN 0.304 nan 8.360 nan 0.000 0.489 23 G N 0.302 109.110 108.800 0.013 0.000 2.353 23 G HA2 0.036 3.996 3.960 0.000 0.000 0.615 23 G HA3 0.036 3.996 3.960 0.000 0.000 0.615 23 G C 0.481 175.421 174.900 0.066 0.000 1.280 23 G CA -0.010 45.109 45.100 0.033 0.000 1.000 23 G HN 0.230 nan 8.290 nan 0.000 0.516 24 A N -0.760 122.119 122.820 0.098 0.000 1.897 24 A HA 0.361 4.681 4.320 0.000 0.000 0.215 24 A C 2.845 180.538 177.584 0.181 0.000 1.181 24 A CA 3.312 55.470 52.037 0.201 0.000 0.620 24 A CB -1.023 18.037 19.000 0.101 0.000 0.821 24 A HN 2.242 nan 8.150 nan 0.000 0.443 25 R N -0.594 119.948 120.500 0.070 0.000 2.115 25 R HA 0.021 4.361 4.340 0.000 0.000 0.230 25 R C 2.419 178.742 176.300 0.038 0.000 1.111 25 R CA 1.877 58.002 56.100 0.041 0.000 0.976 25 R CB -2.038 28.268 30.300 0.010 0.000 0.870 25 R HN 0.726 nan 8.270 nan 0.000 0.445 26 G N 0.031 108.849 108.800 0.031 0.000 2.509 26 G HA2 0.115 4.075 3.960 0.000 0.000 0.218 26 G HA3 0.115 4.075 3.960 0.000 0.000 0.218 26 G C 0.696 175.589 174.900 -0.012 0.000 1.124 26 G CA 0.310 45.415 45.100 0.008 0.000 0.776 26 G HN 0.463 nan 8.290 nan 0.000 0.547 27 L N 1.776 122.999 121.223 -0.001 0.000 2.385 27 L HA 0.556 4.896 4.340 0.000 0.000 0.281 27 L C 0.099 176.882 176.870 -0.146 0.000 1.106 27 L CA 0.257 55.033 54.840 -0.105 0.000 0.856 27 L CB 0.884 42.802 42.059 -0.235 0.000 1.186 27 L HN -0.046 nan 8.230 nan 0.000 0.453 28 T N 3.172 117.623 114.554 -0.171 0.000 2.864 28 T HA 0.362 4.712 4.350 0.000 0.000 0.299 28 T C 1.046 175.646 174.700 -0.168 0.000 1.166 28 T CA -0.433 61.533 62.100 -0.223 0.000 1.007 28 T CB 0.594 69.407 68.868 -0.091 0.000 1.219 28 T HN 0.389 nan 8.240 nan 0.000 0.506 29 F N 1.009 120.960 119.950 0.001 0.000 2.171 29 F HA -0.046 4.481 4.527 0.000 0.000 0.300 29 F C 2.655 178.467 175.800 0.020 0.000 1.090 29 F CA 0.806 58.818 58.000 0.020 0.000 1.293 29 F CB -0.020 39.015 39.000 0.058 0.000 1.013 29 F HN 0.398 nan 8.300 nan 0.000 0.486 30 R N 0.491 121.104 120.500 0.187 0.000 2.080 30 R HA -0.165 4.175 4.340 0.000 0.000 0.236 30 R C 2.488 178.828 176.300 0.065 0.000 1.137 30 R CA 1.385 57.550 56.100 0.108 0.000 0.943 30 R CB -0.932 29.414 30.300 0.076 0.000 0.846 30 R HN 0.275 nan 8.270 nan 0.000 0.431 31 A N 0.830 123.670 122.820 0.035 0.000 1.972 31 A HA -0.088 4.232 4.320 0.000 0.000 0.219 31 A C 2.392 179.982 177.584 0.009 0.000 1.169 31 A CA 1.232 53.275 52.037 0.009 0.000 0.635 31 A CB -0.416 18.574 19.000 -0.017 0.000 0.810 31 A HN 0.118 nan 8.150 nan 0.000 0.446 32 V N 0.757 120.686 119.914 0.025 0.000 2.261 32 V HA -0.250 3.870 4.120 0.000 0.000 0.246 32 V C 2.202 178.323 176.094 0.045 0.000 1.047 32 V CA 2.239 64.558 62.300 0.032 0.000 1.015 32 V CB -0.817 31.049 31.823 0.071 0.000 0.642 32 V HN 0.525 nan 8.190 nan 0.000 0.446 33 D N 0.299 120.741 120.400 0.070 0.000 2.092 33 D HA -0.163 4.478 4.640 0.000 0.000 0.193 33 D C 2.232 178.548 176.300 0.028 0.000 0.994 33 D CA 1.572 55.602 54.000 0.051 0.000 0.828 33 D CB -0.601 40.234 40.800 0.059 0.000 0.963 33 D HN 0.318 nan 8.370 nan 0.000 0.450 34 V N 1.018 120.948 119.914 0.026 0.000 2.317 34 V HA -0.269 3.851 4.120 0.000 0.000 0.251 34 V C 2.415 178.513 176.094 0.006 0.000 1.065 34 V CA 2.107 64.416 62.300 0.014 0.000 1.049 34 V CB -0.470 31.361 31.823 0.013 0.000 0.651 34 V HN 0.140 nan 8.190 nan 0.000 0.450 35 E N 0.212 120.414 120.200 0.003 0.000 2.285 35 E HA 0.122 4.472 4.350 0.000 0.000 0.194 35 E C 0.972 177.568 176.600 -0.007 0.000 0.997 35 E CA 0.649 57.045 56.400 -0.006 0.000 0.845 35 E CB -0.142 29.550 29.700 -0.014 0.000 0.782 35 E HN 0.659 nan 8.360 nan 0.000 0.491 36 A N 0.402 123.221 122.820 -0.001 0.000 2.313 36 A HA 0.201 4.521 4.320 0.000 0.000 0.261 36 A C 0.540 178.117 177.584 -0.012 0.000 1.090 36 A CA -0.030 52.003 52.037 -0.007 0.000 0.807 36 A CB 0.186 19.186 19.000 0.000 0.000 1.055 36 A HN 0.290 nan 8.150 nan 0.000 0.492 37 N N -0.649 118.038 118.700 -0.021 0.000 2.459 37 N HA 0.026 4.766 4.740 0.000 0.000 0.181 37 N C -0.027 175.471 175.510 -0.020 0.000 1.046 37 N CA 1.019 54.055 53.050 -0.022 0.000 0.904 37 N CB 0.204 38.674 38.487 -0.029 0.000 0.964 37 N HN 0.356 nan 8.380 nan 0.000 0.444 38 V N 1.332 121.234 119.914 -0.021 0.000 2.380 38 V HA 0.350 4.470 4.120 0.000 0.000 0.268 38 V C -2.386 173.707 176.094 -0.002 0.000 1.008 38 V CA -1.787 60.505 62.300 -0.014 0.000 0.823 38 V CB 1.602 33.413 31.823 -0.020 0.000 1.053 38 V HN -0.055 nan 8.190 nan 0.000 0.446 39 P HA 0.182 nan 4.420 nan 0.000 0.253 39 P C 1.243 178.552 177.300 0.015 0.000 1.281 39 P CA 0.964 64.070 63.100 0.011 0.000 0.792 39 P CB 0.120 31.825 31.700 0.008 0.000 1.193 40 K N 0.487 120.896 120.400 0.014 0.000 1.965 40 K HA 0.229 4.549 4.320 0.000 0.000 0.214 40 K C 1.439 178.051 176.600 0.021 0.000 1.042 40 K CA 1.569 57.865 56.287 0.015 0.000 0.950 40 K CB -1.410 31.097 32.500 0.012 0.000 0.733 40 K HN 0.295 nan 8.250 nan 0.000 0.441 41 G N -1.163 107.651 108.800 0.023 0.000 3.870 41 G HA2 0.328 4.288 3.960 0.000 0.000 0.239 41 G HA3 0.328 4.288 3.960 0.000 0.000 0.239 41 G C 0.280 175.191 174.900 0.019 0.000 3.909 41 G CA 0.440 45.556 45.100 0.026 0.000 0.525 41 G HN 0.275 nan 8.290 nan 0.000 0.243 42 T N 0.374 114.949 114.554 0.035 0.000 3.040 42 T HA 0.265 4.615 4.350 0.000 0.000 0.252 42 T C 2.625 177.368 174.700 0.071 0.000 1.064 42 T CA 1.355 63.487 62.100 0.054 0.000 1.110 42 T CB 0.411 69.297 68.868 0.030 0.000 0.921 42 T HN 0.635 nan 8.240 nan 0.000 0.480 43 A N 1.177 124.039 122.820 0.070 0.000 1.930 43 A HA -0.033 4.287 4.320 0.000 0.000 0.217 43 A C 2.495 180.004 177.584 -0.125 0.000 1.175 43 A CA 1.754 53.884 52.037 0.154 0.000 0.627 43 A CB -0.875 18.324 19.000 0.332 0.000 0.815 43 A HN 0.394 nan 8.150 nan 0.000 0.443 44 S N 0.007 115.488 115.700 -0.365 0.000 2.423 44 S HA -0.100 4.371 4.470 0.000 0.000 0.231 44 S C 1.652 176.058 174.600 -0.324 0.000 1.014 44 S CA 1.139 58.964 58.200 -0.625 0.000 0.965 44 S CB -0.467 62.507 63.200 -0.377 0.000 0.785 44 S HN 0.685 nan 8.310 nan 0.000 0.495 45 N N -0.559 118.033 118.700 -0.178 0.000 2.463 45 N HA 0.036 4.777 4.740 0.000 0.000 0.181 45 N C 0.580 175.928 175.510 -0.269 0.000 1.078 45 N CA 0.596 53.545 53.050 -0.169 0.000 0.902 45 N CB -0.047 38.376 38.487 -0.107 0.000 0.970 45 N HN 0.478 nan 8.380 nan 0.000 0.451 46 Y N -0.671 119.399 120.300 -0.384 0.000 2.481 46 Y HA 0.256 4.806 4.550 0.000 0.000 0.258 46 Y C -0.149 175.192 175.900 -0.932 0.000 1.103 46 Y CA 0.164 57.857 58.100 -0.678 0.000 1.287 46 Y CB 0.513 38.438 38.460 -0.893 0.000 1.108 46 Y HN -0.182 nan 8.280 nan 0.000 0.529 47 F N -0.350 119.595 119.950 -0.009 0.000 2.612 47 F HA 0.351 4.878 4.527 0.000 0.000 0.332 47 F C -1.961 173.808 175.800 -0.052 0.000 1.167 47 F CA -2.412 55.605 58.000 0.028 0.000 0.970 47 F CB 1.501 40.618 39.000 0.196 0.000 1.234 47 F HN -0.219 nan 8.300 nan 0.000 0.453 48 P HA -0.113 nan 4.420 nan 0.000 0.216 48 P C -0.043 177.376 177.300 0.199 0.000 1.150 48 P CA 1.258 64.423 63.100 0.108 0.000 0.837 48 P CB 0.240 32.001 31.700 0.101 0.000 0.786 49 S N -3.535 112.375 115.700 0.350 0.000 2.579 49 S HA 0.408 4.878 4.470 0.000 0.000 0.272 49 S C 0.619 175.537 174.600 0.529 0.000 1.141 49 S CA -0.978 57.467 58.200 0.409 0.000 0.843 49 S CB 1.843 65.183 63.200 0.234 0.000 1.122 49 S HN -0.186 nan 8.310 nan 0.000 0.468 50 R N 0.240 120.913 120.500 0.289 0.000 2.120 50 R HA -0.127 4.213 4.340 0.000 0.000 0.234 50 R C 1.287 177.711 176.300 0.207 0.000 1.123 50 R CA 1.916 57.984 56.100 -0.053 0.000 0.975 50 R CB -0.527 29.683 30.300 -0.150 0.000 0.866 50 R HN 0.824 nan 8.270 nan 0.000 0.446 51 D N 0.238 120.757 120.400 0.199 0.000 2.117 51 D HA -0.187 4.453 4.640 0.000 0.000 0.197 51 D C 1.397 177.819 176.300 0.204 0.000 0.987 51 D CA 1.542 55.651 54.000 0.182 0.000 0.829 51 D CB -0.150 40.714 40.800 0.106 0.000 0.961 51 D HN 0.265 nan 8.370 nan 0.000 0.460 52 D N -1.289 119.237 120.400 0.211 0.000 2.234 52 D HA -0.104 4.536 4.640 0.000 0.000 0.205 52 D C 1.998 178.391 176.300 0.155 0.000 0.962 52 D CA 0.349 54.475 54.000 0.210 0.000 0.855 52 D CB -0.079 40.877 40.800 0.261 0.000 0.951 52 D HN 0.165 nan 8.370 nan 0.000 0.500 53 L N -0.367 120.881 121.223 0.042 0.000 1.994 53 L HA -0.041 4.299 4.340 0.000 0.000 0.208 53 L C 1.756 178.437 176.870 -0.316 0.000 1.071 53 L CA 1.721 56.316 54.840 -0.409 0.000 0.745 53 L CB -1.066 40.685 42.059 -0.514 0.000 0.892 53 L HN 0.043 nan 8.230 nan 0.000 0.431 54 F N 0.340 120.202 119.950 -0.145 0.000 2.154 54 F HA -0.247 4.280 4.527 0.000 0.000 0.301 54 F C 2.320 178.089 175.800 -0.051 0.000 1.087 54 F CA 1.864 59.806 58.000 -0.097 0.000 1.274 54 F CB -0.729 38.228 39.000 -0.071 0.000 1.009 54 F HN 0.209 nan 8.300 nan 0.000 0.485 55 D N -0.236 120.259 120.400 0.159 0.000 2.117 55 D HA -0.174 4.466 4.640 0.000 0.000 0.197 55 D C 2.514 178.863 176.300 0.082 0.000 0.987 55 D CA 1.682 55.749 54.000 0.112 0.000 0.829 55 D CB -0.538 40.330 40.800 0.113 0.000 0.961 55 D HN 0.346 nan 8.370 nan 0.000 0.460 56 Q N 0.208 120.047 119.800 0.064 0.000 2.030 56 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 56 Q C 2.510 178.534 176.000 0.040 0.000 0.986 56 Q CA 2.079 57.930 55.803 0.081 0.000 0.843 56 Q CB -1.248 27.568 28.738 0.130 0.000 0.904 56 Q HN 0.296 nan 8.270 nan 0.000 0.420 57 V N 0.750 120.650 119.914 -0.023 0.000 2.343 57 V HA -0.151 3.969 4.120 0.000 0.000 0.247 57 V C 2.707 178.828 176.094 0.045 0.000 1.051 57 V CA 1.688 63.981 62.300 -0.011 0.000 1.036 57 V CB -1.400 30.380 31.823 -0.072 0.000 0.654 57 V HN 0.727 nan 8.190 nan 0.000 0.451 58 G N 0.130 108.971 108.800 0.067 0.000 2.469 58 G HA2 -0.328 3.632 3.960 0.000 0.000 0.220 58 G HA3 -0.328 3.632 3.960 0.000 0.000 0.220 58 G C 1.734 176.675 174.900 0.067 0.000 1.136 58 G CA 1.592 46.742 45.100 0.083 0.000 0.759 58 G HN 0.610 nan 8.290 nan 0.000 0.562 59 K N -0.397 120.038 120.400 0.060 0.000 2.361 59 K HA 0.455 4.775 4.320 0.000 0.000 0.196 59 K C 2.379 179.011 176.600 0.053 0.000 1.039 59 K CA 1.355 57.670 56.287 0.047 0.000 1.001 59 K CB -0.501 32.029 32.500 0.051 0.000 0.795 59 K HN 0.571 nan 8.250 nan 0.000 0.495 60 R N 0.016 120.554 120.500 0.063 0.000 2.282 60 R HA 0.417 4.757 4.340 0.000 0.000 0.195 60 R C 2.038 178.384 176.300 0.076 0.000 0.909 60 R CA 0.777 56.914 56.100 0.063 0.000 1.039 60 R CB -0.742 29.590 30.300 0.052 0.000 1.015 60 R HN 0.421 nan 8.270 nan 0.000 0.513 61 I N 0.752 121.383 120.570 0.102 0.000 2.208 61 I HA -0.208 3.962 4.170 0.000 0.000 0.245 61 I C 1.769 177.946 176.117 0.100 0.000 1.097 61 I CA 1.744 63.105 61.300 0.101 0.000 1.363 61 I CB -0.216 37.864 38.000 0.133 0.000 1.051 61 I HN 0.504 nan 8.210 nan 0.000 0.413 62 H N 0.790 119.865 119.070 0.008 0.000 2.545 62 H HA 0.032 4.588 4.556 0.000 0.000 0.282 62 H C 2.198 177.522 175.328 -0.007 0.000 1.020 62 H CA 1.369 57.423 56.048 0.009 0.000 1.243 62 H CB -0.375 29.408 29.762 0.036 0.000 1.377 62 H HN 0.605 nan 8.280 nan 0.000 0.581 63 E N 0.870 121.123 120.200 0.087 0.000 2.208 63 E HA -0.078 4.272 4.350 0.000 0.000 0.193 63 E C 2.120 178.710 176.600 -0.018 0.000 0.988 63 E CA 1.108 57.529 56.400 0.035 0.000 0.828 63 E CB -0.282 29.439 29.700 0.035 0.000 0.763 63 E HN 0.500 nan 8.360 nan 0.000 0.478 64 R N -1.041 119.428 120.500 -0.051 0.000 2.223 64 R HA 0.344 4.684 4.340 0.000 0.000 0.198 64 R C 1.512 177.694 176.300 -0.197 0.000 0.984 64 R CA 0.780 56.818 56.100 -0.103 0.000 1.018 64 R CB -0.237 30.005 30.300 -0.096 0.000 0.945 64 R HN 0.450 nan 8.270 nan 0.000 0.479 82 L N 2.282 123.524 121.223 0.031 0.000 2.156 82 L HA 0.257 4.597 4.340 0.000 0.000 0.208 82 L C 1.497 178.399 176.870 0.053 0.000 1.095 82 L CA 1.892 56.761 54.840 0.047 0.000 0.770 82 L CB -0.398 41.686 42.059 0.041 0.000 0.914 82 L HN 0.194 nan 8.230 nan 0.000 0.439 83 E N -0.385 119.841 120.200 0.044 0.000 2.118 83 E HA -0.263 4.087 4.350 0.000 0.000 0.195 83 E C 2.245 178.883 176.600 0.062 0.000 0.992 83 E CA 1.531 57.959 56.400 0.046 0.000 0.804 83 E CB -0.301 29.420 29.700 0.035 0.000 0.741 83 E HN 0.540 nan 8.360 nan 0.000 0.458 84 L N 0.471 121.734 121.223 0.067 0.000 2.023 84 L HA -0.112 4.228 4.340 0.000 0.000 0.205 84 L C 2.479 179.426 176.870 0.127 0.000 1.073 84 L CA 1.030 55.923 54.840 0.088 0.000 0.745 84 L CB -0.322 41.779 42.059 0.070 0.000 0.900 84 L HN 0.147 nan 8.230 nan 0.000 0.435 85 A N 0.425 123.314 122.820 0.116 0.000 1.892 85 A HA -0.278 4.042 4.320 0.000 0.000 0.218 85 A C 2.099 179.785 177.584 0.170 0.000 1.188 85 A CA 2.131 54.258 52.037 0.150 0.000 0.631 85 A CB -0.890 18.195 19.000 0.141 0.000 0.822 85 A HN 0.483 nan 8.150 nan 0.000 0.447 86 I N -0.931 119.710 120.570 0.118 0.000 2.127 86 I HA -0.298 3.872 4.170 0.000 0.000 0.241 86 I C 2.611 178.787 176.117 0.099 0.000 1.075 86 I CA 1.994 63.349 61.300 0.091 0.000 1.334 86 I CB -0.415 37.620 38.000 0.059 0.000 1.040 86 I HN 0.536 nan 8.210 nan 0.000 0.405 87 E N 0.152 120.414 120.200 0.103 0.000 2.097 87 E HA -0.257 4.093 4.350 0.000 0.000 0.196 87 E C 1.046 177.715 176.600 0.114 0.000 1.000 87 E CA 0.937 57.393 56.400 0.093 0.000 0.804 87 E CB -0.106 29.648 29.700 0.090 0.000 0.740 87 E HN 0.379 nan 8.360 nan 0.000 0.454 91 G N 1.534 110.300 108.800 -0.057 0.000 2.421 91 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 91 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 91 G C 1.268 176.074 174.900 -0.158 0.000 1.171 91 G CA 1.063 46.099 45.100 -0.106 0.000 0.775 91 G HN 0.125 nan 8.290 nan 0.000 0.543 92 L N -0.378 120.682 121.223 -0.271 0.000 2.131 92 L HA 0.128 4.468 4.340 0.000 0.000 0.210 92 L C 2.217 179.061 176.870 -0.045 0.000 1.092 92 L CA 1.275 55.980 54.840 -0.226 0.000 0.759 92 L CB -0.378 41.480 42.059 -0.334 0.000 0.903 92 L HN 0.238 nan 8.230 nan 0.000 0.435 93 F N -0.708 119.148 119.950 -0.158 0.000 2.811 93 F HA 0.226 4.754 4.527 0.000 0.000 0.301 93 F C 1.812 177.521 175.800 -0.153 0.000 1.151 93 F CA 0.568 58.474 58.000 -0.157 0.000 1.412 93 F CB -0.250 38.651 39.000 -0.164 0.000 1.113 93 F HN 0.040 nan 8.300 nan 0.000 0.579 94 G N -0.179 108.499 108.800 -0.202 0.000 2.490 94 G HA2 -0.104 3.856 3.960 0.000 0.000 0.211 94 G HA3 -0.104 3.856 3.960 0.000 0.000 0.211 94 G C 1.624 176.415 174.900 -0.182 0.000 1.159 94 G CA -0.238 44.720 45.100 -0.237 0.000 0.819 94 G HN 0.255 nan 8.290 nan 0.000 0.539 95 R N 0.325 120.756 120.500 -0.115 0.000 2.369 95 R HA 0.182 4.523 4.340 0.000 0.000 0.200 95 R C 1.977 178.277 176.300 0.000 0.000 1.046 95 R CA 0.027 56.092 56.100 -0.059 0.000 1.057 95 R CB -0.281 29.989 30.300 -0.049 0.000 0.888 95 R HN 0.479 nan 8.270 nan 0.000 0.474 96 I N -0.480 120.059 120.570 -0.051 0.000 2.193 96 I HA -0.236 3.934 4.170 0.000 0.000 0.240 96 I C 1.323 177.478 176.117 0.064 0.000 1.084 96 I CA 1.448 62.770 61.300 0.036 0.000 1.365 96 I CB -0.012 37.791 38.000 -0.328 0.000 1.064 96 I HN 0.123 nan 8.210 nan 0.000 0.410 97 T N 0.883 115.414 114.554 -0.038 0.000 2.867 97 T HA -0.191 4.159 4.350 0.000 0.000 0.268 97 T C 1.916 176.616 174.700 -0.000 0.000 1.057 97 T CA 1.435 63.536 62.100 0.001 0.000 1.136 97 T CB -0.287 68.573 68.868 -0.014 0.000 0.874 97 T HN 0.373 nan 8.240 nan 0.000 0.466 98 R N 1.355 121.845 120.500 -0.017 0.000 2.062 98 R HA -0.081 4.259 4.340 0.000 0.000 0.231 98 R C 0.488 176.768 176.300 -0.033 0.000 1.136 98 R CA 1.799 57.883 56.100 -0.027 0.000 0.948 98 R CB -0.152 30.126 30.300 -0.036 0.000 0.845 98 R HN 0.271 nan 8.270 nan 0.000 0.430 99 D N 0.095 120.471 120.400 -0.040 0.000 2.538 99 D HA 0.040 4.680 4.640 0.000 0.000 0.234 99 D C 1.064 177.330 176.300 -0.057 0.000 1.191 99 D CA -0.126 53.801 54.000 -0.121 0.000 0.828 99 D CB 0.324 40.961 40.800 -0.272 0.000 0.981 99 D HN 0.239 nan 8.370 nan 0.000 0.490 100 R N 0.119 120.649 120.500 0.049 0.000 2.134 100 R HA -0.241 4.099 4.340 0.000 0.000 0.248 100 R C 1.282 177.615 176.300 0.056 0.000 1.143 100 R CA 1.889 58.045 56.100 0.094 0.000 0.957 100 R CB -0.507 29.817 30.300 0.040 0.000 0.867 100 R HN 0.060 nan 8.270 nan 0.000 0.441 101 T N -0.539 114.009 114.554 -0.009 0.000 2.777 101 T HA -0.046 4.304 4.350 0.000 0.000 0.266 101 T C 1.652 176.324 174.700 -0.046 0.000 1.040 101 T CA 1.345 63.430 62.100 -0.024 0.000 1.141 101 T CB -0.497 68.349 68.868 -0.037 0.000 0.868 101 T HN 0.652 nan 8.240 nan 0.000 0.444 102 G N -0.296 108.432 108.800 -0.120 0.000 2.418 102 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 102 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 102 G C 1.234 176.050 174.900 -0.139 0.000 1.158 102 G CA 0.446 45.438 45.100 -0.181 0.000 0.771 102 G HN 0.541 nan 8.290 nan 0.000 0.545 103 Y N 0.234 120.510 120.300 -0.040 0.000 2.242 103 Y HA 0.083 4.633 4.550 0.000 0.000 0.291 103 Y C 2.746 178.634 175.900 -0.019 0.000 1.137 103 Y CA 0.272 58.350 58.100 -0.037 0.000 1.181 103 Y CB -0.071 38.368 38.460 -0.034 0.000 0.989 103 Y HN 0.068 nan 8.280 nan 0.000 0.527 104 L N -0.845 120.459 121.223 0.135 0.000 2.072 104 L HA -0.178 4.162 4.340 0.000 0.000 0.205 104 L C 2.733 179.635 176.870 0.053 0.000 1.079 104 L CA 0.891 55.777 54.840 0.076 0.000 0.752 104 L CB -0.725 41.363 42.059 0.048 0.000 0.906 104 L HN 0.215 nan 8.230 nan 0.000 0.436 105 A N 0.083 122.922 122.820 0.033 0.000 1.908 105 A HA -0.250 4.070 4.320 0.000 0.000 0.218 105 A C 2.198 179.814 177.584 0.052 0.000 1.181 105 A CA 1.711 53.765 52.037 0.027 0.000 0.627 105 A CB -0.723 18.275 19.000 -0.003 0.000 0.818 105 A HN 0.321 nan 8.150 nan 0.000 0.445 106 L N -0.485 120.774 121.223 0.060 0.000 2.012 106 L HA -0.220 4.120 4.340 0.000 0.000 0.210 106 L C 2.431 179.354 176.870 0.088 0.000 1.073 106 L CA 2.304 57.196 54.840 0.086 0.000 0.748 106 L CB -0.759 41.361 42.059 0.101 0.000 0.891 106 L HN 0.364 nan 8.230 nan 0.000 0.431 107 Q N -0.115 119.732 119.800 0.079 0.000 2.061 107 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 107 Q C 2.152 178.183 176.000 0.053 0.000 0.984 107 Q CA 1.753 57.592 55.803 0.060 0.000 0.846 107 Q CB -0.461 28.305 28.738 0.048 0.000 0.902 107 Q HN 0.613 nan 8.270 nan 0.000 0.421 108 E N 0.458 120.692 120.200 0.056 0.000 2.118 108 E HA -0.128 4.222 4.350 0.000 0.000 0.195 108 E C 2.272 178.919 176.600 0.077 0.000 0.992 108 E CA 0.615 57.052 56.400 0.061 0.000 0.804 108 E CB -0.196 29.545 29.700 0.068 0.000 0.741 108 E HN 0.363 nan 8.360 nan 0.000 0.458 109 L N 0.346 121.626 121.223 0.096 0.000 2.046 109 L HA -0.156 4.184 4.340 0.000 0.000 0.208 109 L C 2.746 179.652 176.870 0.061 0.000 1.077 109 L CA 1.079 55.984 54.840 0.108 0.000 0.747 109 L CB -0.372 41.763 42.059 0.126 0.000 0.896 109 L HN 0.047 nan 8.230 nan 0.000 0.432 110 R N 0.086 120.623 120.500 0.061 0.000 2.096 110 R HA -0.178 4.162 4.340 0.000 0.000 0.240 110 R C 2.285 178.595 176.300 0.017 0.000 1.139 110 R CA 1.442 57.569 56.100 0.045 0.000 0.952 110 R CB -0.469 29.862 30.300 0.052 0.000 0.854 110 R HN 0.336 nan 8.270 nan 0.000 0.436 111 L N -0.001 121.229 121.223 0.012 0.000 2.093 111 L HA -0.137 4.203 4.340 0.000 0.000 0.208 111 L C 2.408 179.256 176.870 -0.038 0.000 1.085 111 L CA 1.011 55.846 54.840 -0.008 0.000 0.755 111 L CB -0.351 41.707 42.059 -0.003 0.000 0.904 111 L HN 0.140 nan 8.230 nan 0.000 0.435 112 E N 0.723 120.890 120.200 -0.055 0.000 2.150 112 E HA -0.162 4.188 4.350 0.000 0.000 0.193 112 E C 2.126 178.641 176.600 -0.142 0.000 0.985 112 E CA 1.218 57.533 56.400 -0.143 0.000 0.814 112 E CB -0.037 29.523 29.700 -0.233 0.000 0.752 112 E HN 0.359 nan 8.360 nan 0.000 0.466 113 A N -0.006 122.769 122.820 -0.076 0.000 1.940 113 A HA -0.157 4.163 4.320 0.000 0.000 0.219 113 A C 2.400 179.955 177.584 -0.048 0.000 1.176 113 A CA 1.554 53.559 52.037 -0.052 0.000 0.631 113 A CB -0.743 18.252 19.000 -0.008 0.000 0.814 113 A HN 0.193 nan 8.150 nan 0.000 0.446 114 V N -0.035 119.854 119.914 -0.041 0.000 2.380 114 V HA -0.306 3.814 4.120 0.000 0.000 0.251 114 V C 2.542 178.606 176.094 -0.050 0.000 1.063 114 V CA 2.406 64.684 62.300 -0.036 0.000 1.055 114 V CB -0.832 30.973 31.823 -0.029 0.000 0.657 114 V HN 0.566 nan 8.190 nan 0.000 0.455 115 R N -0.669 119.785 120.500 -0.077 0.000 2.223 115 R HA 0.185 4.525 4.340 0.000 0.000 0.198 115 R C 0.657 176.897 176.300 -0.101 0.000 0.984 115 R CA 0.217 56.264 56.100 -0.088 0.000 1.018 115 R CB 0.186 30.420 30.300 -0.110 0.000 0.945 115 R HN 0.414 nan 8.270 nan 0.000 0.479 116 R N 0.742 121.172 120.500 -0.118 0.000 2.422 116 R HA 0.200 4.541 4.340 0.000 0.000 0.307 116 R C -2.165 174.095 176.300 -0.066 0.000 1.004 116 R CA -1.784 54.250 56.100 -0.111 0.000 0.882 116 R CB 1.715 31.904 30.300 -0.186 0.000 1.164 116 R HN -0.103 nan 8.270 nan 0.000 0.489 117 P HA -0.146 nan 4.420 nan 0.000 0.221 117 P C 0.897 178.192 177.300 -0.009 0.000 1.150 117 P CA 0.894 63.982 63.100 -0.020 0.000 0.800 117 P CB 0.520 32.212 31.700 -0.014 0.000 0.787 118 E N 0.087 120.284 120.200 -0.006 0.000 2.072 118 E HA -0.153 4.197 4.350 0.000 0.000 0.191 118 E C 1.821 178.433 176.600 0.020 0.000 0.985 118 E CA 0.775 57.183 56.400 0.013 0.000 0.801 118 E CB -1.253 28.462 29.700 0.025 0.000 0.750 118 E HN 0.010 nan 8.360 nan 0.000 0.452 119 L N 0.956 122.185 121.223 0.009 0.000 2.046 119 L HA -0.087 4.253 4.340 0.000 0.000 0.208 119 L C 2.455 179.336 176.870 0.017 0.000 1.077 119 L CA 2.070 56.923 54.840 0.023 0.000 0.747 119 L CB -0.638 41.414 42.059 -0.011 0.000 0.896 119 L HN 0.102 nan 8.230 nan 0.000 0.432 120 R N -1.249 119.251 120.500 -0.001 0.000 2.083 120 R HA -0.173 4.167 4.340 0.000 0.000 0.237 120 R C 2.035 178.342 176.300 0.011 0.000 1.137 120 R CA 2.161 58.263 56.100 0.004 0.000 0.951 120 R CB -0.454 29.842 30.300 -0.006 0.000 0.851 120 R HN 0.459 nan 8.270 nan 0.000 0.434 121 T N -0.257 114.303 114.554 0.010 0.000 2.708 121 T HA -0.122 4.228 4.350 0.000 0.000 0.266 121 T C 1.737 176.445 174.700 0.013 0.000 1.037 121 T CA 1.923 64.030 62.100 0.011 0.000 1.146 121 T CB -0.373 68.503 68.868 0.012 0.000 0.865 121 T HN 0.384 nan 8.240 nan 0.000 0.435 122 T N 2.084 116.651 114.554 0.022 0.000 2.737 122 T HA 0.021 4.371 4.350 0.000 0.000 0.265 122 T C 1.883 176.595 174.700 0.019 0.000 1.038 122 T CA 0.655 62.770 62.100 0.025 0.000 1.144 122 T CB -0.421 68.472 68.868 0.043 0.000 0.866 122 T HN 0.048 nan 8.240 nan 0.000 0.434 123 L N 1.116 122.356 121.223 0.029 0.000 2.056 123 L HA -0.034 4.307 4.340 0.000 0.000 0.207 123 L C 2.609 179.488 176.870 0.014 0.000 1.078 123 L CA 1.746 56.606 54.840 0.033 0.000 0.749 123 L CB -1.269 40.825 42.059 0.057 0.000 0.901 123 L HN 0.218 nan 8.230 nan 0.000 0.433 124 T N -0.387 114.175 114.554 0.014 0.000 2.665 124 T HA -0.227 4.123 4.350 0.000 0.000 0.268 124 T C 1.989 176.679 174.700 -0.017 0.000 1.035 124 T CA 1.670 63.772 62.100 0.004 0.000 1.151 124 T CB -0.198 68.673 68.868 0.005 0.000 0.862 124 T HN 0.345 nan 8.240 nan 0.000 0.438 125 R N 0.551 121.041 120.500 -0.018 0.000 2.080 125 R HA -0.080 4.260 4.340 0.000 0.000 0.236 125 R C 2.808 179.073 176.300 -0.058 0.000 1.137 125 R CA 1.760 57.843 56.100 -0.029 0.000 0.943 125 R CB -1.115 29.175 30.300 -0.016 0.000 0.846 125 R HN 0.347 nan 8.270 nan 0.000 0.431 126 T N 1.745 116.253 114.554 -0.078 0.000 2.684 126 T HA -0.123 4.227 4.350 0.000 0.000 0.267 126 T C 2.006 176.546 174.700 -0.266 0.000 1.036 126 T CA 1.373 63.376 62.100 -0.162 0.000 1.148 126 T CB -0.180 68.590 68.868 -0.164 0.000 0.863 126 T HN 0.163 nan 8.240 nan 0.000 0.436 127 I N 0.714 121.164 120.570 -0.199 0.000 2.202 127 I HA -0.147 4.023 4.170 0.000 0.000 0.242 127 I C 2.762 178.820 176.117 -0.097 0.000 1.091 127 I CA 0.850 62.072 61.300 -0.131 0.000 1.368 127 I CB -0.391 37.638 38.000 0.048 0.000 1.058 127 I HN 0.179 nan 8.210 nan 0.000 0.410 128 S N 0.402 116.053 115.700 -0.081 0.000 2.365 128 S HA -0.238 4.232 4.470 0.000 0.000 0.225 128 S C 1.885 176.439 174.600 -0.077 0.000 1.039 128 S CA 1.614 59.765 58.200 -0.082 0.000 1.033 128 S CB -0.279 62.889 63.200 -0.054 0.000 0.887 128 S HN 0.459 nan 8.310 nan 0.000 0.447 129 E N 0.883 121.042 120.200 -0.069 0.000 2.046 129 E HA -0.090 4.260 4.350 0.000 0.000 0.190 129 E C 2.144 178.719 176.600 -0.042 0.000 0.982 129 E CA 0.571 56.941 56.400 -0.049 0.000 0.800 129 E CB -0.207 29.468 29.700 -0.042 0.000 0.756 129 E HN 0.440 nan 8.360 nan 0.000 0.449 130 N N 0.886 119.549 118.700 -0.062 0.000 2.120 130 N HA -0.174 4.566 4.740 0.000 0.000 0.188 130 N C 2.040 177.549 175.510 -0.001 0.000 1.024 130 N CA 0.696 53.737 53.050 -0.014 0.000 0.852 130 N CB 0.036 38.525 38.487 0.004 0.000 1.003 130 N HN 0.063 nan 8.380 nan 0.000 0.424 131 L N 2.318 123.506 121.223 -0.059 0.000 2.046 131 L HA -0.113 4.227 4.340 0.000 0.000 0.208 131 L C 2.368 179.194 176.870 -0.073 0.000 1.077 131 L CA 1.695 56.458 54.840 -0.128 0.000 0.747 131 L CB -0.807 41.052 42.059 -0.333 0.000 0.896 131 L HN 0.052 nan 8.230 nan 0.000 0.432 132 K N -0.579 119.787 120.400 -0.056 0.000 2.032 132 K HA -0.221 4.099 4.320 0.000 0.000 0.209 132 K C 2.254 178.865 176.600 0.018 0.000 1.048 132 K CA 1.734 58.009 56.287 -0.021 0.000 0.927 132 K CB -0.080 32.409 32.500 -0.020 0.000 0.712 132 K HN 0.353 nan 8.250 nan 0.000 0.441 133 R N 0.493 121.009 120.500 0.027 0.000 2.091 133 R HA -0.135 4.205 4.340 0.000 0.000 0.238 133 R C 1.930 178.294 176.300 0.106 0.000 1.136 133 R CA 1.749 57.887 56.100 0.063 0.000 0.959 133 R CB -0.302 30.029 30.300 0.051 0.000 0.856 133 R HN 0.317 nan 8.270 nan 0.000 0.437 134 D N 0.625 121.072 120.400 0.078 0.000 2.144 134 D HA -0.124 4.516 4.640 0.000 0.000 0.199 134 D C 1.948 178.349 176.300 0.168 0.000 0.984 134 D CA 1.055 55.121 54.000 0.110 0.000 0.834 134 D CB -0.174 40.670 40.800 0.072 0.000 0.955 134 D HN 0.248 nan 8.370 nan 0.000 0.465 135 I N 1.194 121.823 120.570 0.098 0.000 2.179 135 I HA -0.161 4.009 4.170 0.000 0.000 0.242 135 I C 2.630 178.831 176.117 0.139 0.000 1.088 135 I CA 1.381 62.739 61.300 0.096 0.000 1.357 135 I CB -0.522 37.497 38.000 0.031 0.000 1.051 135 I HN 0.012 nan 8.210 nan 0.000 0.409 136 G N 0.600 109.469 108.800 0.116 0.000 2.446 136 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 136 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 136 G C 1.654 176.631 174.900 0.127 0.000 1.168 136 G CA 0.752 45.913 45.100 0.102 0.000 0.771 136 G HN 0.351 nan 8.290 nan 0.000 0.551 137 F N 0.961 120.933 119.950 0.037 0.000 2.069 137 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 137 F C 2.487 178.309 175.800 0.035 0.000 1.113 137 F CA 2.361 60.377 58.000 0.027 0.000 1.214 137 F CB -0.457 38.557 39.000 0.024 0.000 0.978 137 F HN 0.315 nan 8.300 nan 0.000 0.474 138 H N 0.023 119.228 119.070 0.226 0.000 2.319 138 H HA -0.163 4.393 4.556 0.000 0.000 0.299 138 H C 2.143 177.457 175.328 -0.024 0.000 1.092 138 H CA 2.509 58.618 56.048 0.101 0.000 1.302 138 H CB -0.385 29.458 29.762 0.135 0.000 1.373 138 H HN 0.355 nan 8.280 nan 0.000 0.497 139 L N -0.038 121.239 121.223 0.090 0.000 2.083 139 L HA -0.171 4.170 4.340 0.000 0.000 0.209 139 L C 1.864 178.678 176.870 -0.093 0.000 1.083 139 L CA 1.348 56.195 54.840 0.013 0.000 0.752 139 L CB -0.250 41.839 42.059 0.050 0.000 0.899 139 L HN 0.366 nan 8.230 nan 0.000 0.433 140 D N -0.793 119.529 120.400 -0.131 0.000 2.224 140 D HA -0.123 4.517 4.640 0.000 0.000 0.205 140 D C 2.358 178.490 176.300 -0.279 0.000 0.965 140 D CA 1.432 55.321 54.000 -0.184 0.000 0.852 140 D CB -0.030 40.661 40.800 -0.181 0.000 0.947 140 D HN 0.325 nan 8.370 nan 0.000 0.494 141 S N -0.499 114.959 115.700 -0.404 0.000 2.481 141 S HA 0.069 4.539 4.470 0.000 0.000 0.231 141 S C 1.881 176.309 174.600 -0.287 0.000 0.996 141 S CA 1.087 59.018 58.200 -0.449 0.000 0.942 141 S CB -0.129 62.735 63.200 -0.560 0.000 0.768 141 S HN 0.311 nan 8.310 nan 0.000 0.520 142 G N 0.559 109.212 108.800 -0.245 0.000 2.159 142 G HA2 -0.240 3.720 3.960 0.000 0.000 0.256 142 G HA3 -0.240 3.720 3.960 0.000 0.000 0.256 142 G C -0.031 174.762 174.900 -0.177 0.000 0.977 142 G CA 0.316 45.312 45.100 -0.172 0.000 0.652 142 G HN 0.559 nan 8.290 nan 0.000 0.531 143 L N 2.143 123.196 121.223 -0.283 0.000 2.467 143 L HA 0.393 4.733 4.340 0.000 0.000 0.270 143 L C -0.859 175.913 176.870 -0.165 0.000 1.205 143 L CA -1.590 53.100 54.840 -0.250 0.000 0.828 143 L CB 0.243 42.063 42.059 -0.398 0.000 1.101 143 L HN 0.030 nan 8.230 nan 0.000 0.479 144 P HA 0.389 nan 4.420 nan 0.000 0.274 144 P C -0.215 177.202 177.300 0.196 0.000 1.237 144 P CA -0.036 63.093 63.100 0.048 0.000 0.793 144 P CB 1.137 32.865 31.700 0.046 0.000 0.977 145 G N 0.921 109.830 108.800 0.181 0.000 2.406 145 G HA2 0.259 4.219 3.960 0.000 0.000 0.680 145 G HA3 0.259 4.219 3.960 0.000 0.000 0.680 145 G C -1.444 173.562 174.900 0.177 0.000 1.338 145 G CA -0.337 44.892 45.100 0.215 0.000 0.941 145 G HN 0.752 nan 8.290 nan 0.000 0.633 146 D N -0.954 119.496 120.400 0.084 0.000 2.726 146 D HA 0.490 5.130 4.640 0.000 0.000 0.241 146 D C 1.534 177.847 176.300 0.021 0.000 1.150 146 D CA -0.748 53.288 54.000 0.060 0.000 1.089 146 D CB 0.338 41.159 40.800 0.035 0.000 1.260 146 D HN 0.450 nan 8.370 nan 0.000 0.637 147 R N -0.355 120.153 120.500 0.013 0.000 2.075 147 R HA -0.019 4.321 4.340 0.000 0.000 0.232 147 R C 2.291 178.577 176.300 -0.023 0.000 1.126 147 R CA 1.445 57.541 56.100 -0.006 0.000 0.963 147 R CB -0.382 29.917 30.300 -0.001 0.000 0.858 147 R HN 0.331 nan 8.270 nan 0.000 0.435 148 S N -0.009 115.683 115.700 -0.013 0.000 2.374 148 S HA -0.174 4.296 4.470 0.000 0.000 0.227 148 S C 1.863 176.448 174.600 -0.024 0.000 1.037 148 S CA 1.888 60.081 58.200 -0.010 0.000 1.024 148 S CB -0.319 62.880 63.200 -0.002 0.000 0.861 148 S HN 0.414 nan 8.310 nan 0.000 0.456 149 T N 1.977 116.501 114.554 -0.050 0.000 2.624 149 T HA -0.126 4.224 4.350 0.000 0.000 0.268 149 T C 1.899 176.523 174.700 -0.127 0.000 1.041 149 T CA 1.746 63.789 62.100 -0.095 0.000 1.159 149 T CB -0.539 68.235 68.868 -0.157 0.000 0.863 149 T HN 0.243 nan 8.240 nan 0.000 0.434 150 V N 1.066 120.879 119.914 -0.169 0.000 2.453 150 V HA 0.040 4.161 4.120 0.000 0.000 0.247 150 V C 1.595 177.696 176.094 0.011 0.000 1.048 150 V CA 0.876 63.107 62.300 -0.115 0.000 1.049 150 V CB -0.754 31.000 31.823 -0.115 0.000 0.672 150 V HN 0.341 nan 8.190 nan 0.000 0.457 154 Y N 2.070 122.367 120.300 -0.004 0.000 2.114 154 Y HA -0.230 4.320 4.550 0.000 0.000 0.282 154 Y C 2.162 178.067 175.900 0.008 0.000 1.165 154 Y CA 2.474 60.582 58.100 0.014 0.000 1.148 154 Y CB -0.163 38.309 38.460 0.021 0.000 0.972 154 Y HN 0.069 nan 8.280 nan 0.000 0.504 155 L N 0.147 121.353 121.223 -0.029 0.000 2.005 155 L HA -0.052 4.288 4.340 0.000 0.000 0.207 155 L C 2.081 178.869 176.870 -0.136 0.000 1.072 155 L CA 0.503 55.273 54.840 -0.116 0.000 0.744 155 L CB -1.233 40.854 42.059 0.047 0.000 0.895 155 L HN 0.309 nan 8.230 nan 0.000 0.433 159 A N 1.056 123.786 122.820 -0.150 0.000 1.930 159 A HA 0.040 4.360 4.320 0.000 0.000 0.217 159 A C 2.099 179.639 177.584 -0.073 0.000 1.175 159 A CA 1.343 53.323 52.037 -0.095 0.000 0.627 159 A CB -0.488 18.465 19.000 -0.078 0.000 0.815 159 A HN 0.220 nan 8.150 nan 0.000 0.443 160 L N 0.206 121.371 121.223 -0.096 0.000 2.012 160 L HA -0.151 4.189 4.340 0.000 0.000 0.210 160 L C 2.238 179.151 176.870 0.073 0.000 1.073 160 L CA 1.890 56.681 54.840 -0.082 0.000 0.748 160 L CB -0.499 41.415 42.059 -0.242 0.000 0.891 160 L HN 0.442 nan 8.230 nan 0.000 0.431 161 I N -1.579 119.006 120.570 0.024 0.000 2.163 161 I HA -0.319 3.851 4.170 0.000 0.000 0.243 161 I C 2.346 178.441 176.117 -0.036 0.000 1.085 161 I CA 1.462 62.745 61.300 -0.029 0.000 1.347 161 I CB -0.470 37.298 38.000 -0.386 0.000 1.044 161 I HN 0.096 nan 8.210 nan 0.000 0.408 162 V N 0.507 120.381 119.914 -0.066 0.000 2.343 162 V HA -0.292 3.828 4.120 0.000 0.000 0.247 162 V C 2.485 178.582 176.094 0.006 0.000 1.051 162 V CA 2.144 64.424 62.300 -0.033 0.000 1.036 162 V CB -0.614 31.185 31.823 -0.039 0.000 0.654 162 V HN 0.413 nan 8.190 nan 0.000 0.451 163 E N -0.362 119.853 120.200 0.026 0.000 2.051 163 E HA -0.247 4.103 4.350 0.000 0.000 0.192 163 E C 2.298 178.937 176.600 0.065 0.000 0.991 163 E CA 1.599 58.021 56.400 0.037 0.000 0.799 163 E CB -0.400 29.322 29.700 0.037 0.000 0.748 163 E HN 0.703 nan 8.360 nan 0.000 0.449 164 H N 0.075 119.176 119.070 0.051 0.000 2.319 164 H HA -0.108 4.448 4.556 0.000 0.000 0.299 164 H C 2.033 177.361 175.328 -0.001 0.000 1.092 164 H CA 1.729 57.811 56.048 0.056 0.000 1.302 164 H CB -0.054 29.778 29.762 0.116 0.000 1.373 164 H HN 0.221 nan 8.280 nan 0.000 0.497 165 L N 0.320 121.530 121.223 -0.021 0.000 2.217 165 L HA -0.106 4.234 4.340 0.000 0.000 0.211 165 L C 2.674 179.495 176.870 -0.081 0.000 1.107 165 L CA 1.520 56.319 54.840 -0.068 0.000 0.783 165 L CB -0.199 41.864 42.059 0.008 0.000 0.919 165 L HN 0.452 nan 8.230 nan 0.000 0.442 166 T N -3.359 111.160 114.554 -0.057 0.000 3.044 166 T HA 0.156 4.506 4.350 0.000 0.000 0.237 166 T C 0.886 175.553 174.700 -0.054 0.000 1.001 166 T CA 0.001 62.075 62.100 -0.044 0.000 1.160 166 T CB -0.050 68.805 68.868 -0.021 0.000 0.889 166 T HN 0.088 nan 8.240 nan 0.000 0.442 167 L N 2.804 123.997 121.223 -0.049 0.000 2.679 167 L HA 0.408 4.748 4.340 0.000 0.000 0.238 167 L C -1.907 174.932 176.870 -0.052 0.000 1.330 167 L CA -2.085 52.729 54.840 -0.044 0.000 0.935 167 L CB 1.420 43.466 42.059 -0.022 0.000 1.243 167 L HN 0.054 nan 8.230 nan 0.000 0.484 168 P HA -0.194 nan 4.420 nan 0.000 0.217 168 P C 1.580 178.864 177.300 -0.026 0.000 1.148 168 P CA 1.471 64.492 63.100 -0.132 0.000 0.828 168 P CB 0.285 31.835 31.700 -0.250 0.000 0.783 169 G N -0.028 108.756 108.800 -0.027 0.000 2.498 169 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 169 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 169 G C 1.634 176.538 174.900 0.007 0.000 1.119 169 G CA 0.339 45.435 45.100 -0.006 0.000 0.766 169 G HN 0.211 nan 8.290 nan 0.000 0.552 170 V N 0.343 120.262 119.914 0.009 0.000 2.548 170 V HA 0.027 4.147 4.120 0.000 0.000 0.249 170 V C 2.395 178.502 176.094 0.022 0.000 1.055 170 V CA 1.139 63.446 62.300 0.011 0.000 1.065 170 V CB -0.100 31.727 31.823 0.007 0.000 0.681 170 V HN 0.362 nan 8.190 nan 0.000 0.462 171 L N -0.447 120.804 121.223 0.046 0.000 2.667 171 L HA 0.162 4.502 4.340 0.000 0.000 0.232 171 L C 2.119 179.028 176.870 0.064 0.000 1.138 171 L CA 0.240 55.115 54.840 0.058 0.000 0.921 171 L CB -0.170 41.956 42.059 0.111 0.000 1.180 171 L HN 0.335 nan 8.230 nan 0.000 0.487 172 E N 1.343 121.575 120.200 0.053 0.000 2.097 172 E HA -0.206 4.144 4.350 0.000 0.000 0.196 172 E C 1.897 178.518 176.600 0.035 0.000 1.000 172 E CA 1.405 57.834 56.400 0.048 0.000 0.804 172 E CB 0.023 29.741 29.700 0.030 0.000 0.740 172 E HN 0.487 nan 8.360 nan 0.000 0.454 173 G N 0.316 109.130 108.800 0.022 0.000 3.088 173 G HA2 0.115 4.075 3.960 0.000 0.000 0.212 173 G HA3 0.115 4.075 3.960 0.000 0.000 0.212 173 G C 0.114 175.021 174.900 0.010 0.000 1.173 173 G CA -0.211 44.898 45.100 0.014 0.000 0.779 173 G HN 0.032 nan 8.290 nan 0.000 0.540 174 V N 1.142 121.064 119.914 0.014 0.000 2.432 174 V HA 0.169 4.289 4.120 0.000 0.000 0.275 174 V C -0.298 175.797 176.094 0.002 0.000 1.043 174 V CA -1.014 61.286 62.300 0.000 0.000 0.925 174 V CB 1.802 33.619 31.823 -0.010 0.000 0.985 174 V HN 0.125 nan 8.190 nan 0.000 0.466 175 D N 3.844 124.237 120.400 -0.011 0.000 2.498 175 D HA 0.025 4.665 4.640 0.000 0.000 0.229 175 D C 1.556 177.833 176.300 -0.037 0.000 1.188 175 D CA 0.290 54.282 54.000 -0.012 0.000 1.028 175 D CB 0.974 41.767 40.800 -0.012 0.000 1.087 175 D HN 0.779 nan 8.370 nan 0.000 0.510 176 T N -0.115 114.415 114.554 -0.041 0.000 2.915 176 T HA -0.128 4.222 4.350 0.000 0.000 0.269 176 T C 1.550 176.170 174.700 -0.133 0.000 1.071 176 T CA 0.751 62.774 62.100 -0.129 0.000 1.132 176 T CB 0.060 68.840 68.868 -0.146 0.000 0.878 176 T HN 0.367 nan 8.240 nan 0.000 0.479 177 E N 1.041 121.213 120.200 -0.046 0.000 2.047 177 E HA -0.122 4.228 4.350 0.000 0.000 0.191 177 E C 2.519 179.096 176.600 -0.040 0.000 0.987 177 E CA 0.734 57.117 56.400 -0.029 0.000 0.799 177 E CB -0.097 29.604 29.700 0.002 0.000 0.752 177 E HN 0.521 nan 8.360 nan 0.000 0.449 178 R N 0.550 121.029 120.500 -0.035 0.000 2.092 178 R HA -0.160 4.180 4.340 0.000 0.000 0.231 178 R C 2.463 178.734 176.300 -0.048 0.000 1.119 178 R CA 1.042 57.123 56.100 -0.031 0.000 0.970 178 R CB -0.243 30.044 30.300 -0.023 0.000 0.864 178 R HN 0.180 nan 8.270 nan 0.000 0.440 179 L N 0.700 121.879 121.223 -0.074 0.000 2.017 179 L HA -0.108 4.232 4.340 0.000 0.000 0.208 179 L C 2.064 178.874 176.870 -0.101 0.000 1.073 179 L CA 1.581 56.366 54.840 -0.091 0.000 0.745 179 L CB -0.509 41.475 42.059 -0.125 0.000 0.894 179 L HN 0.011 nan 8.230 nan 0.000 0.432 180 V N 0.283 120.120 119.914 -0.129 0.000 2.343 180 V HA -0.269 3.851 4.120 0.000 0.000 0.247 180 V C 2.842 178.905 176.094 -0.052 0.000 1.051 180 V CA 1.555 63.786 62.300 -0.116 0.000 1.036 180 V CB -1.340 30.397 31.823 -0.144 0.000 0.654 180 V HN 0.633 nan 8.190 nan 0.000 0.451 181 A N -0.160 122.639 122.820 -0.035 0.000 1.902 181 A HA -0.264 4.056 4.320 0.000 0.000 0.217 181 A C 2.022 179.600 177.584 -0.010 0.000 1.181 181 A CA 2.082 54.113 52.037 -0.010 0.000 0.623 181 A CB -0.621 18.376 19.000 -0.005 0.000 0.818 181 A HN 0.531 nan 8.150 nan 0.000 0.443 182 D N -0.537 119.849 120.400 -0.022 0.000 2.144 182 D HA -0.117 4.523 4.640 0.000 0.000 0.199 182 D C 1.867 178.156 176.300 -0.018 0.000 0.984 182 D CA 1.322 55.311 54.000 -0.019 0.000 0.834 182 D CB -0.348 40.437 40.800 -0.026 0.000 0.955 182 D HN 0.373 nan 8.370 nan 0.000 0.465 183 L N 0.586 121.791 121.223 -0.030 0.000 2.027 183 L HA -0.125 4.215 4.340 0.000 0.000 0.206 183 L C 2.174 179.039 176.870 -0.009 0.000 1.074 183 L CA 1.414 56.237 54.840 -0.029 0.000 0.745 183 L CB -0.574 41.453 42.059 -0.053 0.000 0.898 183 L HN -0.137 nan 8.230 nan 0.000 0.433 184 V N -0.452 119.464 119.914 0.003 0.000 2.307 184 V HA -0.264 3.856 4.120 0.000 0.000 0.245 184 V C 2.480 178.593 176.094 0.032 0.000 1.045 184 V CA 2.177 64.493 62.300 0.028 0.000 1.024 184 V CB -1.213 30.639 31.823 0.048 0.000 0.651 184 V HN 0.561 nan 8.190 nan 0.000 0.449 185 T N -0.166 114.402 114.554 0.024 0.000 2.720 185 T HA -0.221 4.129 4.350 0.000 0.000 0.268 185 T C 2.056 176.767 174.700 0.019 0.000 1.037 185 T CA 1.645 63.759 62.100 0.024 0.000 1.144 185 T CB -0.241 68.636 68.868 0.016 0.000 0.864 185 T HN 0.423 nan 8.240 nan 0.000 0.444 186 R N 0.704 121.210 120.500 0.010 0.000 2.119 186 R HA 0.230 4.571 4.340 0.000 0.000 0.222 186 R C 2.813 179.119 176.300 0.010 0.000 1.088 186 R CA 0.929 57.034 56.100 0.007 0.000 0.984 186 R CB -0.317 29.983 30.300 -0.000 0.000 0.884 186 R HN 0.346 nan 8.270 nan 0.000 0.447 187 A N 1.015 123.841 122.820 0.010 0.000 1.930 187 A HA -0.103 4.217 4.320 0.000 0.000 0.217 187 A C 2.236 179.828 177.584 0.013 0.000 1.175 187 A CA 1.507 53.547 52.037 0.005 0.000 0.627 187 A CB -0.484 18.514 19.000 -0.004 0.000 0.815 187 A HN 0.237 nan 8.150 nan 0.000 0.443 188 V N -2.826 117.110 119.914 0.037 0.000 2.970 188 V HA 0.362 4.482 4.120 0.000 0.000 0.260 188 V C 1.286 177.413 176.094 0.056 0.000 1.100 188 V CA 0.203 62.546 62.300 0.071 0.000 1.122 188 V CB -1.801 30.087 31.823 0.108 0.000 0.721 188 V HN 0.565 nan 8.190 nan 0.000 0.483 189 A N 1.637 124.478 122.820 0.035 0.000 2.407 189 A HA 0.533 4.853 4.320 0.000 0.000 0.248 189 A C 0.835 178.433 177.584 0.024 0.000 1.082 189 A CA 0.577 52.630 52.037 0.027 0.000 0.785 189 A CB -0.013 18.998 19.000 0.018 0.000 1.020 189 A HN 0.906 nan 8.150 nan 0.000 0.489 190 T N 0.645 115.212 114.554 0.022 0.000 3.630 190 T HA 0.487 4.838 4.350 0.000 0.000 0.238 190 T C -2.009 172.699 174.700 0.014 0.000 1.195 190 T CA -0.864 61.248 62.100 0.019 0.000 1.433 190 T CB -0.281 68.602 68.868 0.024 0.000 0.940 190 T HN 0.640 nan 8.240 nan 0.000 0.641 191 P HA 0.408 nan 4.420 nan 0.000 0.276 191 P C -0.767 176.537 177.300 0.007 0.000 1.261 191 P CA -0.391 62.714 63.100 0.008 0.000 0.800 191 P CB 0.873 32.577 31.700 0.007 0.000 1.066 192 D N -0.074 120.330 120.400 0.006 0.000 2.312 192 D HA 0.337 4.978 4.640 0.000 0.000 0.252 192 D C 0.292 176.594 176.300 0.004 0.000 1.150 192 D CA 0.108 54.111 54.000 0.005 0.000 0.870 192 D CB 1.590 42.393 40.800 0.004 0.000 1.153 192 D HN 0.451 nan 8.370 nan 0.000 0.457 193 A N 0.000 122.823 122.820 0.004 0.000 2.254 193 A HA 0.000 4.320 4.320 0.000 0.000 0.244 193 A CA 0.000 52.039 52.037 0.004 0.000 0.836 193 A CB 0.000 19.002 19.000 0.004 0.000 0.831 193 A HN 0.000 nan 8.150 nan 0.000 0.486