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 1m5w_1_B DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.614 177.584 0.051 0.000 1.274 2 A CA 0.000 52.063 52.037 0.044 0.000 0.836 2 A CB 0.000 19.027 19.000 0.046 0.000 0.831 3 E N 0.472 120.710 120.200 0.064 0.000 2.371 3 E HA 0.575 4.925 4.350 -0.000 0.000 0.257 3 E C -0.730 175.895 176.600 0.042 0.000 1.134 3 E CA -0.122 56.306 56.400 0.046 0.000 0.919 3 E CB 0.803 30.527 29.700 0.041 0.000 1.025 3 E HN 0.538 nan 8.360 nan 0.000 0.438 4 L N 3.811 125.034 121.223 0.000 0.000 2.341 4 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 4 L C -1.006 175.815 176.870 -0.081 0.000 1.005 4 L CA -0.788 54.030 54.840 -0.037 0.000 0.818 4 L CB 0.758 42.803 42.059 -0.025 0.000 1.259 4 L HN 0.564 nan 8.230 nan 0.000 0.418 5 L N 4.578 125.704 121.223 -0.161 0.000 2.334 5 L HA 0.543 4.883 4.340 -0.000 0.000 0.270 5 L C -0.680 176.108 176.870 -0.136 0.000 1.018 5 L CA -0.730 54.009 54.840 -0.167 0.000 0.811 5 L CB 2.140 44.034 42.059 -0.275 0.000 1.271 5 L HN 0.501 nan 8.230 nan 0.000 0.443 6 L N 0.849 122.008 121.223 -0.106 0.000 2.325 6 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 6 L C -0.301 176.514 176.870 -0.091 0.000 1.004 6 L CA -0.328 54.458 54.840 -0.089 0.000 0.823 6 L CB 1.652 43.672 42.059 -0.064 0.000 1.236 6 L HN 0.691 nan 8.230 nan 0.000 0.415 7 G N 4.305 113.046 108.800 -0.098 0.000 2.422 7 G HA2 0.516 4.476 3.960 -0.000 0.000 0.317 7 G HA3 0.516 4.476 3.960 -0.000 0.000 0.317 7 G C -1.051 173.804 174.900 -0.075 0.000 1.210 7 G CA -0.295 44.748 45.100 -0.095 0.000 0.930 7 G HN 0.357 nan 8.290 nan 0.000 0.468 8 V N 3.802 123.678 119.914 -0.063 0.000 2.383 8 V HA 0.223 4.343 4.120 -0.000 0.000 0.275 8 V C 0.061 176.117 176.094 -0.063 0.000 1.036 8 V CA -1.161 61.108 62.300 -0.052 0.000 0.889 8 V CB 1.315 33.117 31.823 -0.036 0.000 0.985 8 V HN 0.742 nan 8.190 nan 0.000 0.459 9 N N 5.316 123.974 118.700 -0.069 0.000 2.408 9 N HA 0.222 4.962 4.740 -0.000 0.000 0.257 9 N C 0.480 175.924 175.510 -0.110 0.000 1.064 9 N CA -0.369 52.619 53.050 -0.104 0.000 0.952 9 N CB 1.303 39.714 38.487 -0.127 0.000 1.093 9 N HN 0.763 nan 8.380 nan 0.000 0.490 10 I N -0.030 120.468 120.570 -0.119 0.000 3.855 10 I HA 0.234 4.404 4.170 -0.000 0.000 0.327 10 I C 0.308 176.319 176.117 -0.177 0.000 1.359 10 I CA -0.374 60.863 61.300 -0.104 0.000 1.142 10 I CB 0.141 38.102 38.000 -0.064 0.000 1.041 10 I HN 0.102 nan 8.210 nan 0.000 0.403 11 D N 1.911 122.107 120.400 -0.340 0.000 2.133 11 D HA -0.226 4.414 4.640 -0.000 0.000 0.192 11 D C 1.864 177.873 176.300 -0.484 0.000 1.001 11 D CA 1.711 55.341 54.000 -0.617 0.000 0.844 11 D CB -0.354 39.800 40.800 -1.077 0.000 0.944 11 D HN 0.513 nan 8.370 nan 0.000 0.447 12 H N -0.389 118.589 119.070 -0.153 0.000 2.561 12 H HA 0.049 4.605 4.556 -0.000 0.000 0.278 12 H C 2.187 177.508 175.328 -0.012 0.000 1.014 12 H CA 0.207 56.232 56.048 -0.038 0.000 1.211 12 H CB -0.132 29.659 29.762 0.049 0.000 1.365 12 H HN 0.252 nan 8.280 nan 0.000 0.594 13 I N 0.500 121.100 120.570 0.050 0.000 2.252 13 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 13 I C 2.650 178.794 176.117 0.044 0.000 1.102 13 I CA 1.076 62.405 61.300 0.048 0.000 1.385 13 I CB -0.160 37.855 38.000 0.024 0.000 1.064 13 I HN 0.144 nan 8.210 nan 0.000 0.414 14 A N -0.141 122.691 122.820 0.019 0.000 1.969 14 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 14 A C 2.370 180.003 177.584 0.081 0.000 1.169 14 A CA 2.123 54.184 52.037 0.039 0.000 0.635 14 A CB -1.033 17.990 19.000 0.039 0.000 0.810 14 A HN 0.375 nan 8.150 nan 0.000 0.445 15 T N 0.184 114.814 114.554 0.127 0.000 2.684 15 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 15 T C 1.818 176.575 174.700 0.095 0.000 1.036 15 T CA 1.656 63.855 62.100 0.165 0.000 1.148 15 T CB -0.361 68.670 68.868 0.271 0.000 0.863 15 T HN 0.315 nan 8.240 nan 0.000 0.436 16 L N 1.209 122.483 121.223 0.084 0.000 2.083 16 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 16 L C 2.507 179.387 176.870 0.017 0.000 1.083 16 L CA 1.669 56.542 54.840 0.054 0.000 0.752 16 L CB -0.507 41.589 42.059 0.062 0.000 0.899 16 L HN 0.095 nan 8.230 nan 0.000 0.433 17 R N -0.744 119.758 120.500 0.004 0.000 2.062 17 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 17 R C 1.914 178.172 176.300 -0.070 0.000 1.136 17 R CA 1.658 57.720 56.100 -0.063 0.000 0.948 17 R CB -0.307 29.963 30.300 -0.050 0.000 0.845 17 R HN 0.365 nan 8.270 nan 0.000 0.430 18 N N 0.909 119.596 118.700 -0.023 0.000 2.364 18 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 18 N C 1.461 176.958 175.510 -0.022 0.000 1.022 18 N CA 1.202 54.240 53.050 -0.021 0.000 0.883 18 N CB -0.271 38.220 38.487 0.006 0.000 0.965 18 N HN 0.361 nan 8.380 nan 0.000 0.438 19 A N -0.021 122.793 122.820 -0.011 0.000 1.948 19 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 19 A C 1.674 179.243 177.584 -0.025 0.000 1.177 19 A CA 1.329 53.361 52.037 -0.007 0.000 0.636 19 A CB -0.119 18.884 19.000 0.005 0.000 0.815 19 A HN 0.209 nan 8.150 nan 0.000 0.449 20 R N -2.783 117.686 120.500 -0.053 0.000 3.006 20 R HA 0.564 4.904 4.340 -0.000 0.000 0.235 20 R C 0.873 177.121 176.300 -0.086 0.000 1.362 20 R CA 0.115 56.174 56.100 -0.068 0.000 1.067 20 R CB 0.717 30.960 30.300 -0.095 0.000 1.396 20 R HN 0.034 nan 8.270 nan 0.000 0.504 21 G N -0.318 108.430 108.800 -0.087 0.000 3.434 21 G HA2 0.080 4.040 3.960 -0.000 0.000 0.258 21 G HA3 0.080 4.040 3.960 -0.000 0.000 0.258 21 G C -0.146 174.686 174.900 -0.113 0.000 1.128 21 G CA 0.379 45.431 45.100 -0.079 0.000 0.792 21 G HN 0.665 nan 8.290 nan 0.000 0.539 22 T N -3.080 111.348 114.554 -0.210 0.000 2.788 22 T HA 0.540 4.890 4.350 -0.000 0.000 0.280 22 T C 1.415 175.953 174.700 -0.270 0.000 0.984 22 T CA 0.194 62.105 62.100 -0.315 0.000 0.972 22 T CB 1.862 70.257 68.868 -0.787 0.000 1.039 22 T HN 0.154 nan 8.240 nan 0.000 0.530 23 A N 0.014 122.713 122.820 -0.201 0.000 2.308 23 A HA 0.371 4.691 4.320 -0.000 0.000 0.217 23 A C 0.231 177.810 177.584 -0.008 0.000 1.216 23 A CA -0.331 51.671 52.037 -0.058 0.000 0.864 23 A CB -0.690 18.332 19.000 0.036 0.000 0.902 23 A HN 0.858 nan 8.150 nan 0.000 0.499 24 Y N -1.552 118.760 120.300 0.020 0.000 2.485 24 Y HA 0.751 5.301 4.550 -0.000 0.000 0.345 24 Y C -3.097 172.817 175.900 0.023 0.000 0.998 24 Y CA -4.195 53.918 58.100 0.022 0.000 1.059 24 Y CB 0.820 39.291 38.460 0.019 0.000 1.234 24 Y HN -0.104 nan 8.280 nan 0.000 0.461 25 P HA 0.043 nan 4.420 nan 0.000 0.279 25 P C -0.925 176.439 177.300 0.105 0.000 1.239 25 P CA -0.007 63.202 63.100 0.182 0.000 0.789 25 P CB 1.514 33.294 31.700 0.134 0.000 0.933 26 D N 3.739 124.206 120.400 0.112 0.000 2.295 26 D HA 0.163 4.803 4.640 -0.000 0.000 0.248 26 D C -1.579 174.760 176.300 0.066 0.000 1.154 26 D CA -2.250 51.798 54.000 0.080 0.000 0.857 26 D CB 1.131 41.986 40.800 0.093 0.000 1.117 26 D HN 0.089 nan 8.370 nan 0.000 0.468 27 P HA -0.141 nan 4.420 nan 0.000 0.218 27 P C 1.562 178.876 177.300 0.023 0.000 1.148 27 P CA 0.507 63.619 63.100 0.019 0.000 0.822 27 P CB 0.411 32.109 31.700 -0.004 0.000 0.784 28 V N -0.115 119.823 119.914 0.041 0.000 2.392 28 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 28 V C 2.653 178.842 176.094 0.159 0.000 1.059 28 V CA 2.003 64.338 62.300 0.057 0.000 1.051 28 V CB -1.169 30.712 31.823 0.097 0.000 0.658 28 V HN 0.232 nan 8.190 nan 0.000 0.455 29 Q N -0.076 119.827 119.800 0.173 0.000 2.049 29 Q HA -0.165 4.175 4.340 -0.000 0.000 0.198 29 Q C 2.318 178.426 176.000 0.179 0.000 0.971 29 Q CA 1.728 57.662 55.803 0.219 0.000 0.833 29 Q CB -0.297 28.520 28.738 0.132 0.000 0.896 29 Q HN 0.594 nan 8.270 nan 0.000 0.434 30 A N 1.051 123.932 122.820 0.100 0.000 1.917 30 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 30 A C 2.304 179.916 177.584 0.047 0.000 1.182 30 A CA 1.939 54.016 52.037 0.066 0.000 0.633 30 A CB -1.098 17.925 19.000 0.038 0.000 0.819 30 A HN 0.590 nan 8.150 nan 0.000 0.448 31 A N -1.157 121.664 122.820 0.001 0.000 1.883 31 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 31 A C 2.017 179.554 177.584 -0.080 0.000 1.186 31 A CA 1.578 53.563 52.037 -0.086 0.000 0.624 31 A CB -0.802 18.081 19.000 -0.195 0.000 0.822 31 A HN 0.507 nan 8.150 nan 0.000 0.444 32 F N -0.074 119.877 119.950 0.002 0.000 2.102 32 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 32 F C 2.206 178.007 175.800 0.002 0.000 1.105 32 F CA 1.513 59.514 58.000 0.002 0.000 1.239 32 F CB -0.339 38.663 39.000 0.003 0.000 0.991 32 F HN 0.125 nan 8.300 nan 0.000 0.474 33 I N -0.163 120.530 120.570 0.205 0.000 2.163 33 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 33 I C 2.671 178.833 176.117 0.075 0.000 1.085 33 I CA 1.279 62.648 61.300 0.114 0.000 1.347 33 I CB -0.845 37.205 38.000 0.084 0.000 1.044 33 I HN 0.118 nan 8.210 nan 0.000 0.408 34 A N 0.611 123.463 122.820 0.052 0.000 1.858 34 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 34 A C 2.168 179.763 177.584 0.018 0.000 1.190 34 A CA 1.796 53.848 52.037 0.025 0.000 0.617 34 A CB -0.747 18.255 19.000 0.003 0.000 0.827 34 A HN 0.478 nan 8.150 nan 0.000 0.443 35 E N -0.507 119.700 120.200 0.012 0.000 2.396 35 E HA -0.200 4.150 4.350 -0.000 0.000 0.200 35 E C 1.583 178.202 176.600 0.031 0.000 1.023 35 E CA 1.107 57.510 56.400 0.005 0.000 0.857 35 E CB -0.121 29.568 29.700 -0.018 0.000 0.775 35 E HN 0.748 nan 8.360 nan 0.000 0.525 36 Q N -1.101 118.730 119.800 0.052 0.000 2.247 36 Q HA 0.228 4.568 4.340 -0.000 0.000 0.211 36 Q C 0.875 176.897 176.000 0.036 0.000 0.861 36 Q CA 0.084 55.918 55.803 0.051 0.000 0.949 36 Q CB 1.171 29.952 28.738 0.072 0.000 1.115 36 Q HN 0.117 nan 8.270 nan 0.000 0.507 37 A N -0.652 122.187 122.820 0.031 0.000 2.589 37 A HA 0.585 4.905 4.320 -0.000 0.000 0.283 37 A C 1.017 178.613 177.584 0.020 0.000 1.187 37 A CA 0.419 52.472 52.037 0.027 0.000 0.957 37 A CB 0.501 19.520 19.000 0.032 0.000 1.175 37 A HN 0.302 nan 8.150 nan 0.000 0.532 38 G N -1.533 107.274 108.800 0.012 0.000 2.551 38 G HA2 0.252 4.212 3.960 -0.000 0.000 0.186 38 G HA3 0.252 4.212 3.960 -0.000 0.000 0.186 38 G C 0.460 175.354 174.900 -0.010 0.000 1.002 38 G CA -0.045 45.057 45.100 0.003 0.000 0.723 38 G HN 1.438 nan 8.290 nan 0.000 0.481 39 A N 0.845 123.658 122.820 -0.011 0.000 2.450 39 A HA 0.557 4.877 4.320 -0.000 0.000 0.255 39 A C 0.645 178.211 177.584 -0.030 0.000 1.096 39 A CA 0.615 52.637 52.037 -0.026 0.000 0.778 39 A CB 0.270 19.254 19.000 -0.026 0.000 1.031 39 A HN 0.171 nan 8.150 nan 0.000 0.494 40 D N 1.441 121.815 120.400 -0.043 0.000 2.363 40 D HA 0.316 4.956 4.640 -0.000 0.000 0.214 40 D C 0.614 176.890 176.300 -0.041 0.000 1.093 40 D CA 1.180 55.154 54.000 -0.042 0.000 0.837 40 D CB 0.718 41.485 40.800 -0.055 0.000 0.948 40 D HN 0.787 nan 8.370 nan 0.000 0.507 41 G N 0.303 109.076 108.800 -0.044 0.000 2.387 41 G HA2 0.387 4.347 3.960 -0.000 0.000 0.294 41 G HA3 0.387 4.347 3.960 -0.000 0.000 0.294 41 G C -1.854 173.020 174.900 -0.045 0.000 1.509 41 G CA -0.629 44.452 45.100 -0.032 0.000 0.806 41 G HN -0.073 nan 8.290 nan 0.000 0.546 42 I N 0.977 121.523 120.570 -0.040 0.000 2.498 42 I HA 0.526 4.696 4.170 -0.000 0.000 0.290 42 I C -0.083 176.006 176.117 -0.046 0.000 1.032 42 I CA -0.581 60.686 61.300 -0.054 0.000 1.073 42 I CB 1.655 39.612 38.000 -0.072 0.000 1.251 42 I HN 0.409 nan 8.210 nan 0.000 0.426 43 T N 5.791 120.307 114.554 -0.063 0.000 2.823 43 T HA 0.717 5.067 4.350 -0.000 0.000 0.279 43 T C -0.240 174.413 174.700 -0.078 0.000 0.998 43 T CA -0.576 61.483 62.100 -0.068 0.000 0.994 43 T CB 2.098 70.911 68.868 -0.091 0.000 0.960 43 T HN 0.460 nan 8.240 nan 0.000 0.448 44 V N 0.557 120.437 119.914 -0.058 0.000 2.888 44 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 44 V C -0.957 175.149 176.094 0.020 0.000 1.114 44 V CA -1.033 61.237 62.300 -0.050 0.000 0.940 44 V CB 1.864 33.666 31.823 -0.035 0.000 1.021 44 V HN 1.064 nan 8.190 nan 0.000 0.426 45 H N 4.614 123.631 119.070 -0.088 0.000 2.623 45 H HA 0.550 5.106 4.556 -0.000 0.000 0.299 45 H C -0.853 174.510 175.328 0.059 0.000 1.052 45 H CA -0.898 55.131 56.048 -0.031 0.000 1.231 45 H CB 1.652 31.385 29.762 -0.049 0.000 1.389 45 H HN 0.896 nan 8.280 nan 0.000 0.469 46 L N 7.216 128.593 121.223 0.256 0.000 2.334 46 L HA 0.308 4.648 4.340 -0.000 0.000 0.286 46 L C -0.189 176.714 176.870 0.056 0.000 1.108 46 L CA -0.503 54.397 54.840 0.101 0.000 0.875 46 L CB -0.240 41.858 42.059 0.066 0.000 1.246 46 L HN 0.706 nan 8.230 nan 0.000 0.439 47 R N 2.711 123.099 120.500 -0.187 0.000 2.594 47 R HA -0.001 4.339 4.340 -0.000 0.000 0.272 47 R C 0.859 177.089 176.300 -0.118 0.000 1.074 47 R CA -0.166 55.779 56.100 -0.258 0.000 1.105 47 R CB 0.825 30.832 30.300 -0.489 0.000 1.008 47 R HN 0.610 nan 8.270 nan 0.000 0.472 48 E N 1.316 121.477 120.200 -0.065 0.000 2.204 48 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 48 E C 0.582 177.143 176.600 -0.065 0.000 0.990 48 E CA 1.587 57.961 56.400 -0.043 0.000 0.821 48 E CB 0.215 29.902 29.700 -0.021 0.000 0.750 48 E HN 0.591 nan 8.360 nan 0.000 0.477 49 D N -0.392 119.949 120.400 -0.099 0.000 2.340 49 D HA -0.086 4.554 4.640 -0.000 0.000 0.220 49 D C 0.012 176.238 176.300 -0.123 0.000 1.039 49 D CA 0.046 53.986 54.000 -0.100 0.000 0.866 49 D CB 0.153 40.889 40.800 -0.106 0.000 0.913 49 D HN -0.023 nan 8.370 nan 0.000 0.523 50 R N 0.891 121.302 120.500 -0.149 0.000 3.416 50 R HA -0.234 4.106 4.340 -0.000 0.000 0.263 50 R C 1.184 177.371 176.300 -0.188 0.000 1.053 50 R CA 0.617 56.630 56.100 -0.145 0.000 0.705 50 R CB -2.881 27.372 30.300 -0.079 0.000 1.124 50 R HN 0.448 nan 8.270 nan 0.000 0.444 51 R N 0.640 120.949 120.500 -0.319 0.000 2.096 51 R HA -0.234 4.106 4.340 -0.000 0.000 0.240 51 R C 1.589 177.749 176.300 -0.234 0.000 1.139 51 R CA 2.612 58.519 56.100 -0.322 0.000 0.952 51 R CB 0.032 30.058 30.300 -0.456 0.000 0.854 51 R HN 0.731 nan 8.270 nan 0.000 0.436 52 H N -1.661 117.359 119.070 -0.084 0.000 3.699 52 H HA 0.295 4.851 4.556 -0.000 0.000 0.154 52 H C 0.417 175.706 175.328 -0.065 0.000 1.184 52 H CA -0.687 55.324 56.048 -0.062 0.000 1.208 52 H CB -0.492 29.232 29.762 -0.063 0.000 1.363 52 H HN -0.120 nan 8.280 nan 0.000 0.384 53 I N 3.809 124.606 120.570 0.378 0.000 2.775 53 I HA 0.051 4.221 4.170 -0.000 0.000 0.290 53 I C 0.842 176.996 176.117 0.062 0.000 1.203 53 I CA 0.749 62.136 61.300 0.145 0.000 1.433 53 I CB 0.067 38.139 38.000 0.120 0.000 1.354 53 I HN 0.773 nan 8.210 nan 0.000 0.579 54 T N 1.189 115.758 114.554 0.025 0.000 2.905 54 T HA 0.383 4.732 4.350 -0.000 0.000 0.283 54 T C 0.701 175.403 174.700 0.003 0.000 1.031 54 T CA -0.667 61.435 62.100 0.002 0.000 1.002 54 T CB 1.343 70.209 68.868 -0.004 0.000 1.200 54 T HN 0.451 nan 8.240 nan 0.000 0.560 55 D N -0.508 119.890 120.400 -0.003 0.000 2.144 55 D HA -0.031 4.609 4.640 -0.000 0.000 0.200 55 D C 2.175 178.475 176.300 0.000 0.000 0.978 55 D CA 0.721 54.720 54.000 -0.001 0.000 0.833 55 D CB -0.038 40.760 40.800 -0.004 0.000 0.961 55 D HN 0.461 nan 8.370 nan 0.000 0.470 56 R N 0.899 121.399 120.500 0.000 0.000 2.083 56 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 56 R C 1.152 177.454 176.300 0.004 0.000 1.137 56 R CA 1.621 57.722 56.100 0.003 0.000 0.951 56 R CB -0.241 30.061 30.300 0.004 0.000 0.851 56 R HN 0.169 nan 8.270 nan 0.000 0.434 57 D N 0.073 120.475 120.400 0.004 0.000 2.116 57 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 57 D C 1.992 178.289 176.300 -0.005 0.000 0.998 57 D CA 1.489 55.489 54.000 0.002 0.000 0.836 57 D CB -0.336 40.466 40.800 0.003 0.000 0.951 57 D HN 0.130 nan 8.370 nan 0.000 0.449 58 V N 0.896 120.809 119.914 -0.002 0.000 2.407 58 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 58 V C 2.560 178.649 176.094 -0.008 0.000 1.055 58 V CA 1.670 63.967 62.300 -0.005 0.000 1.049 58 V CB -0.498 31.326 31.823 0.001 0.000 0.662 58 V HN 0.132 nan 8.190 nan 0.000 0.455 59 R N 0.140 120.637 120.500 -0.004 0.000 2.081 59 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 59 R C 2.212 178.510 176.300 -0.003 0.000 1.131 59 R CA 1.821 57.919 56.100 -0.003 0.000 0.960 59 R CB -0.264 30.036 30.300 0.000 0.000 0.856 59 R HN 0.478 nan 8.270 nan 0.000 0.436 60 I N 0.443 121.013 120.570 -0.001 0.000 2.333 60 I HA -0.210 3.959 4.170 -0.000 0.000 0.246 60 I C 1.904 178.013 176.117 -0.014 0.000 1.106 60 I CA 0.325 61.627 61.300 0.003 0.000 1.411 60 I CB -0.171 37.838 38.000 0.016 0.000 1.082 60 I HN 0.182 nan 8.210 nan 0.000 0.420 61 L N 0.838 122.043 121.223 -0.030 0.000 2.042 61 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 61 L C 2.581 179.412 176.870 -0.064 0.000 1.076 61 L CA 1.721 56.522 54.840 -0.064 0.000 0.749 61 L CB -1.146 40.877 42.059 -0.059 0.000 0.893 61 L HN 0.172 nan 8.230 nan 0.000 0.432 62 R N -0.361 120.116 120.500 -0.038 0.000 2.152 62 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 62 R C 2.121 178.404 176.300 -0.029 0.000 1.117 62 R CA 1.400 57.481 56.100 -0.032 0.000 0.981 62 R CB -0.133 30.155 30.300 -0.019 0.000 0.870 62 R HN 0.540 nan 8.270 nan 0.000 0.451 63 Q N -1.796 117.990 119.800 -0.023 0.000 2.339 63 Q HA 0.030 4.370 4.340 -0.000 0.000 0.205 63 Q C 1.386 177.381 176.000 -0.008 0.000 0.925 63 Q CA 1.470 57.268 55.803 -0.008 0.000 0.898 63 Q CB 0.629 29.372 28.738 0.008 0.000 1.013 63 Q HN 0.521 nan 8.270 nan 0.000 0.504 64 T N -1.898 112.631 114.554 -0.043 0.000 3.040 64 T HA 0.212 4.562 4.350 -0.000 0.000 0.252 64 T C 0.840 175.385 174.700 -0.260 0.000 1.064 64 T CA -0.286 61.766 62.100 -0.081 0.000 1.110 64 T CB -0.048 68.771 68.868 -0.082 0.000 0.921 64 T HN -0.021 nan 8.240 nan 0.000 0.480 65 L N 2.573 123.658 121.223 -0.230 0.000 2.540 65 L HA 0.154 4.493 4.340 -0.000 0.000 0.276 65 L C 1.354 178.134 176.870 -0.150 0.000 1.212 65 L CA 0.155 54.851 54.840 -0.239 0.000 0.893 65 L CB 0.404 42.372 42.059 -0.151 0.000 1.138 65 L HN 0.181 nan 8.230 nan 0.000 0.491 66 D N 0.119 120.432 120.400 -0.146 0.000 2.346 66 D HA -0.025 4.615 4.640 -0.000 0.000 0.206 66 D C 0.767 177.037 176.300 -0.050 0.000 1.001 66 D CA 0.397 54.365 54.000 -0.054 0.000 0.871 66 D CB 0.489 41.288 40.800 -0.002 0.000 0.943 66 D HN 0.688 nan 8.370 nan 0.000 0.518 67 T N -2.780 111.731 114.554 -0.071 0.000 2.905 67 T HA 0.568 4.918 4.350 -0.000 0.000 0.283 67 T C 0.035 174.693 174.700 -0.068 0.000 1.031 67 T CA -0.992 61.070 62.100 -0.063 0.000 1.002 67 T CB 1.295 70.130 68.868 -0.054 0.000 1.200 67 T HN -0.187 nan 8.240 nan 0.000 0.560 68 R N 0.694 121.145 120.500 -0.081 0.000 2.570 68 R HA 0.306 4.646 4.340 -0.000 0.000 0.277 68 R C 0.223 176.535 176.300 0.021 0.000 1.039 68 R CA -0.084 55.969 56.100 -0.079 0.000 1.065 68 R CB 0.155 30.330 30.300 -0.208 0.000 0.964 68 R HN 0.651 nan 8.270 nan 0.000 0.428 69 M N 2.772 122.393 119.600 0.035 0.000 2.188 69 M HA 0.204 4.684 4.480 -0.000 0.000 0.357 69 M C -0.797 175.577 176.300 0.123 0.000 1.204 69 M CA -0.516 54.811 55.300 0.045 0.000 1.095 69 M CB 1.047 33.650 32.600 0.006 0.000 1.604 69 M HN 0.432 nan 8.290 nan 0.000 0.464 70 N N 5.609 124.372 118.700 0.106 0.000 2.476 70 N HA 0.333 5.073 4.740 -0.000 0.000 0.257 70 N C -1.927 173.601 175.510 0.030 0.000 0.970 70 N CA -0.423 52.698 53.050 0.117 0.000 0.938 70 N CB 1.087 39.591 38.487 0.028 0.000 1.144 70 N HN 0.855 nan 8.380 nan 0.000 0.500 71 L N 2.913 124.156 121.223 0.032 0.000 2.255 71 L HA 0.404 4.744 4.340 -0.000 0.000 0.289 71 L C -0.354 176.496 176.870 -0.034 0.000 1.046 71 L CA -0.512 54.329 54.840 0.002 0.000 0.816 71 L CB 0.474 42.539 42.059 0.010 0.000 1.197 71 L HN 0.546 nan 8.230 nan 0.000 0.427 72 E N 7.305 127.459 120.200 -0.077 0.000 2.200 72 E HA 0.478 4.828 4.350 -0.000 0.000 0.283 72 E C -0.598 175.883 176.600 -0.198 0.000 1.015 72 E CA -0.324 55.948 56.400 -0.212 0.000 0.819 72 E CB 1.637 31.108 29.700 -0.382 0.000 1.081 72 E HN 0.578 nan 8.360 nan 0.000 0.397 73 M N -0.347 119.136 119.600 -0.196 0.000 2.682 73 M HA 0.702 5.182 4.480 -0.000 0.000 0.272 73 M C -1.297 174.961 176.300 -0.070 0.000 1.232 73 M CA -1.129 54.134 55.300 -0.062 0.000 0.849 73 M CB 1.508 34.111 32.600 0.006 0.000 1.695 73 M HN 0.354 nan 8.290 nan 0.000 0.481 74 A N 0.991 123.818 122.820 0.011 0.000 2.287 74 A HA 0.658 4.978 4.320 -0.000 0.000 0.273 74 A C -0.173 177.417 177.584 0.011 0.000 1.091 74 A CA -0.698 51.346 52.037 0.013 0.000 0.817 74 A CB 0.581 19.606 19.000 0.042 0.000 1.069 74 A HN 0.702 nan 8.150 nan 0.000 0.492 75 V N 2.391 122.313 119.914 0.014 0.000 2.338 75 V HA 0.435 4.555 4.120 -0.000 0.000 0.255 75 V C 0.538 176.641 176.094 0.015 0.000 1.082 75 V CA 0.658 62.967 62.300 0.015 0.000 0.951 75 V CB -0.791 31.043 31.823 0.019 0.000 1.102 75 V HN 1.100 nan 8.190 nan 0.000 0.489 76 T N -0.160 114.402 114.554 0.013 0.000 2.843 76 T HA 0.442 4.792 4.350 -0.000 0.000 0.302 76 T C 0.529 175.234 174.700 0.008 0.000 1.232 76 T CA -0.519 61.588 62.100 0.011 0.000 1.009 76 T CB 2.213 71.088 68.868 0.011 0.000 1.254 76 T HN 0.288 nan 8.240 nan 0.000 0.504 77 E N 0.675 120.879 120.200 0.006 0.000 2.077 77 E HA -0.148 4.201 4.350 -0.000 0.000 0.193 77 E C 1.778 178.380 176.600 0.003 0.000 0.989 77 E CA 2.076 58.478 56.400 0.004 0.000 0.800 77 E CB -0.224 29.478 29.700 0.003 0.000 0.746 77 E HN 0.798 nan 8.360 nan 0.000 0.452 78 E N -0.728 119.474 120.200 0.003 0.000 2.038 78 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 78 E C 1.872 178.474 176.600 0.004 0.000 1.000 78 E CA 1.649 58.051 56.400 0.002 0.000 0.803 78 E CB -0.092 29.609 29.700 0.002 0.000 0.750 78 E HN 0.244 nan 8.360 nan 0.000 0.448 79 M N 0.498 120.102 119.600 0.007 0.000 2.117 79 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 79 M C 2.483 178.787 176.300 0.005 0.000 1.065 79 M CA 1.186 56.491 55.300 0.009 0.000 1.114 79 M CB -0.969 31.640 32.600 0.014 0.000 1.361 79 M HN 0.243 nan 8.290 nan 0.000 0.408 80 L N -0.395 120.830 121.223 0.004 0.000 2.079 80 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 80 L C 2.660 179.530 176.870 -0.001 0.000 1.081 80 L CA 1.193 56.034 54.840 0.002 0.000 0.752 80 L CB -0.877 41.184 42.059 0.003 0.000 0.896 80 L HN 0.275 nan 8.230 nan 0.000 0.433 81 A N 0.086 122.906 122.820 -0.000 0.000 1.898 81 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 81 A C 2.147 179.729 177.584 -0.003 0.000 1.181 81 A CA 1.211 53.247 52.037 -0.002 0.000 0.620 81 A CB -0.405 18.595 19.000 -0.002 0.000 0.819 81 A HN 0.251 nan 8.150 nan 0.000 0.442 82 I N 0.062 120.632 120.570 -0.001 0.000 2.252 82 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 82 I C 2.932 179.047 176.117 -0.003 0.000 1.102 82 I CA 1.417 62.717 61.300 -0.001 0.000 1.385 82 I CB -1.625 36.376 38.000 0.002 0.000 1.064 82 I HN 0.363 nan 8.210 nan 0.000 0.414 83 A N 0.716 123.534 122.820 -0.003 0.000 1.877 83 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 83 A C 2.542 180.119 177.584 -0.013 0.000 1.186 83 A CA 1.833 53.866 52.037 -0.006 0.000 0.620 83 A CB -1.035 17.962 19.000 -0.004 0.000 0.822 83 A HN 0.230 nan 8.150 nan 0.000 0.443 84 V N 0.440 120.347 119.914 -0.012 0.000 2.392 84 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 84 V C 2.671 178.755 176.094 -0.017 0.000 1.059 84 V CA 2.298 64.588 62.300 -0.016 0.000 1.051 84 V CB -0.621 31.194 31.823 -0.013 0.000 0.658 84 V HN 0.713 nan 8.190 nan 0.000 0.455 85 E N 0.046 120.239 120.200 -0.012 0.000 2.107 85 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 85 E C 2.197 178.789 176.600 -0.013 0.000 0.982 85 E CA 1.699 58.092 56.400 -0.012 0.000 0.809 85 E CB -0.063 29.632 29.700 -0.008 0.000 0.756 85 E HN 0.596 nan 8.360 nan 0.000 0.459 86 T N 0.911 115.457 114.554 -0.013 0.000 2.904 86 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 86 T C 0.436 175.124 174.700 -0.020 0.000 1.059 86 T CA 0.828 62.920 62.100 -0.013 0.000 1.137 86 T CB -0.072 68.790 68.868 -0.010 0.000 0.879 86 T HN 0.224 nan 8.240 nan 0.000 0.467 87 K N 0.938 121.322 120.400 -0.027 0.000 3.244 87 K HA -0.121 4.198 4.320 -0.000 0.000 0.270 87 K C -2.729 173.844 176.600 -0.046 0.000 1.016 87 K CA -0.031 56.230 56.287 -0.042 0.000 0.754 87 K CB -1.082 31.393 32.500 -0.042 0.000 1.326 87 K HN 0.402 nan 8.250 nan 0.000 0.465 88 P HA -0.046 nan 4.420 nan 0.000 0.274 88 P C 0.318 177.577 177.300 -0.067 0.000 1.246 88 P CA 0.060 63.146 63.100 -0.023 0.000 0.795 88 P CB 0.764 32.465 31.700 0.002 0.000 1.006 89 H N 0.270 119.228 119.070 -0.187 0.000 2.389 89 H HA 0.110 4.666 4.556 -0.000 0.000 0.299 89 H C 0.077 175.053 175.328 -0.587 0.000 1.081 89 H CA 1.390 57.193 56.048 -0.409 0.000 1.345 89 H CB -0.100 29.340 29.762 -0.537 0.000 1.393 89 H HN 0.276 nan 8.280 nan 0.000 0.520 90 F N -1.535 118.436 119.950 0.036 0.000 2.579 90 F HA 0.439 4.966 4.527 -0.000 0.000 0.324 90 F C -0.748 175.013 175.800 -0.064 0.000 1.058 90 F CA -1.059 56.906 58.000 -0.058 0.000 0.944 90 F CB 1.753 40.687 39.000 -0.111 0.000 1.245 90 F HN -0.104 nan 8.300 nan 0.000 0.477 91 C N 2.174 121.567 119.300 0.155 0.000 2.599 91 C HA 0.541 5.001 4.460 -0.000 0.000 0.354 91 C C -0.936 174.075 174.990 0.036 0.000 1.092 91 C CA -1.000 58.054 59.018 0.060 0.000 1.280 91 C CB -0.137 27.621 27.740 0.030 0.000 1.829 91 C HN 0.936 nan 8.230 nan 0.000 0.454 92 C N 8.000 127.293 119.300 -0.011 0.000 2.264 92 C HA 0.608 5.068 4.460 -0.000 0.000 0.324 92 C C -0.066 174.889 174.990 -0.059 0.000 1.267 92 C CA -0.554 58.446 59.018 -0.030 0.000 1.618 92 C CB -1.038 26.658 27.740 -0.073 0.000 2.278 92 C HN 0.846 nan 8.230 nan 0.000 0.499 93 L N 7.580 128.799 121.223 -0.006 0.000 2.319 93 L HA 0.613 4.953 4.340 -0.000 0.000 0.280 93 L C 0.271 177.141 176.870 0.000 0.000 1.099 93 L CA -0.052 54.782 54.840 -0.010 0.000 0.828 93 L CB 0.648 42.723 42.059 0.026 0.000 1.150 93 L HN 0.622 nan 8.230 nan 0.000 0.442 94 V N 1.609 121.481 119.914 -0.071 0.000 3.078 94 V HA 0.689 4.809 4.120 -0.000 0.000 0.311 94 V C -2.774 173.310 176.094 -0.017 0.000 1.138 94 V CA -2.475 59.786 62.300 -0.066 0.000 1.007 94 V CB 1.986 33.590 31.823 -0.366 0.000 1.045 94 V HN 0.452 nan 8.190 nan 0.000 0.432 95 P HA 0.477 nan 4.420 nan 0.000 0.274 95 P C -0.982 176.349 177.300 0.051 0.000 1.231 95 P CA 0.012 63.151 63.100 0.066 0.000 0.790 95 P CB 0.541 32.307 31.700 0.110 0.000 0.951 96 E N 1.787 122.021 120.200 0.056 0.000 2.260 96 E HA 0.304 4.653 4.350 -0.000 0.000 0.266 96 E C -0.244 176.380 176.600 0.042 0.000 0.887 96 E CA -0.486 55.951 56.400 0.062 0.000 0.777 96 E CB 0.998 30.743 29.700 0.075 0.000 1.205 96 E HN 0.215 nan 8.360 nan 0.000 0.414 97 K N 2.245 122.667 120.400 0.036 0.000 3.558 97 K HA -0.163 4.157 4.320 -0.000 0.000 0.262 97 K C -0.132 176.491 176.600 0.037 0.000 0.914 97 K CA 1.266 57.567 56.287 0.024 0.000 1.141 97 K CB -1.052 31.458 32.500 0.017 0.000 1.243 97 K HN 0.674 nan 8.250 nan 0.000 0.598 98 R N 0.304 120.836 120.500 0.053 0.000 3.188 98 R HA -0.238 4.102 4.340 -0.000 0.000 0.247 98 R C -0.756 175.574 176.300 0.050 0.000 0.918 98 R CA 1.531 57.669 56.100 0.064 0.000 0.629 98 R CB -1.277 29.070 30.300 0.079 0.000 1.087 98 R HN 0.436 nan 8.270 nan 0.000 0.462 99 Q N -0.300 119.525 119.800 0.042 0.000 2.171 99 Q HA 0.180 4.520 4.340 -0.000 0.000 0.230 99 Q C -1.512 174.505 176.000 0.029 0.000 0.748 99 Q CA 0.009 55.831 55.803 0.032 0.000 1.003 99 Q CB 0.528 29.282 28.738 0.025 0.000 1.351 99 Q HN 0.593 nan 8.270 nan 0.000 0.368 100 E N -1.773 118.447 120.200 0.034 0.000 2.446 100 E HA 0.432 4.782 4.350 -0.000 0.000 0.269 100 E C -0.020 176.600 176.600 0.033 0.000 0.977 100 E CA -0.407 56.011 56.400 0.030 0.000 0.854 100 E CB 1.052 30.770 29.700 0.030 0.000 1.545 100 E HN -0.004 nan 8.360 nan 0.000 0.448 101 V N -2.485 117.447 119.914 0.029 0.000 3.620 101 V HA 0.088 4.208 4.120 -0.000 0.000 0.286 101 V C 1.077 177.192 176.094 0.035 0.000 1.288 101 V CA 1.134 63.452 62.300 0.030 0.000 1.178 101 V CB -0.179 31.658 31.823 0.024 0.000 0.986 101 V HN 0.770 nan 8.190 nan 0.000 0.431 102 T N -0.776 113.802 114.554 0.040 0.000 3.001 102 T HA 0.163 4.513 4.350 -0.000 0.000 0.251 102 T C 0.782 175.519 174.700 0.062 0.000 1.040 102 T CA 0.924 63.052 62.100 0.046 0.000 0.985 102 T CB 0.137 69.031 68.868 0.043 0.000 1.011 102 T HN 0.611 nan 8.240 nan 0.000 0.509 103 T N 0.875 115.468 114.554 0.065 0.000 2.887 103 T HA 0.552 4.902 4.350 -0.000 0.000 0.288 103 T C -0.245 174.502 174.700 0.078 0.000 1.021 103 T CA -0.493 61.658 62.100 0.085 0.000 1.000 103 T CB 1.698 70.622 68.868 0.094 0.000 1.034 103 T HN 0.376 nan 8.240 nan 0.000 0.467 104 E N 2.050 122.305 120.200 0.091 0.000 2.629 104 E HA 0.395 4.745 4.350 -0.000 0.000 0.203 104 E C 0.894 177.551 176.600 0.095 0.000 0.939 104 E CA 0.240 56.685 56.400 0.075 0.000 1.439 104 E CB 0.322 30.056 29.700 0.056 0.000 1.490 104 E HN 0.782 nan 8.360 nan 0.000 0.804 105 G N -0.029 108.858 108.800 0.144 0.000 3.979 105 G HA2 0.298 4.258 3.960 -0.000 0.000 0.113 105 G HA3 0.298 4.258 3.960 -0.000 0.000 0.113 105 G C 0.599 175.698 174.900 0.333 0.000 1.904 105 G CA -0.027 45.206 45.100 0.222 0.000 0.982 105 G HN 0.494 nan 8.290 nan 0.000 0.300 106 G N -0.137 108.789 108.800 0.210 0.000 2.641 106 G HA2 0.579 4.538 3.960 -0.000 0.000 0.239 106 G HA3 0.579 4.538 3.960 -0.000 0.000 0.239 106 G C -0.453 174.543 174.900 0.161 0.000 1.402 106 G CA -0.625 44.556 45.100 0.136 0.000 1.046 106 G HN 0.603 nan 8.290 nan 0.000 0.565 107 L N 0.442 121.750 121.223 0.142 0.000 2.380 107 L HA 0.215 4.555 4.340 -0.000 0.000 0.273 107 L C -0.507 176.407 176.870 0.072 0.000 1.138 107 L CA -0.494 54.417 54.840 0.119 0.000 0.832 107 L CB 1.220 43.352 42.059 0.121 0.000 1.124 107 L HN 0.426 nan 8.230 nan 0.000 0.454 108 D N 3.519 123.957 120.400 0.065 0.000 2.453 108 D HA 0.129 4.769 4.640 -0.000 0.000 0.223 108 D C 0.661 176.986 176.300 0.041 0.000 1.183 108 D CA -0.266 53.763 54.000 0.048 0.000 0.933 108 D CB 1.057 41.884 40.800 0.045 0.000 1.038 108 D HN 0.256 nan 8.370 nan 0.000 0.513 109 V N 3.665 123.601 119.914 0.038 0.000 2.426 109 V HA -0.042 4.078 4.120 -0.000 0.000 0.242 109 V C 2.480 178.591 176.094 0.028 0.000 1.036 109 V CA 1.387 63.707 62.300 0.033 0.000 1.044 109 V CB -0.694 31.147 31.823 0.031 0.000 0.688 109 V HN 0.605 nan 8.190 nan 0.000 0.462 110 A N 0.951 123.788 122.820 0.028 0.000 1.948 110 A HA -0.140 4.179 4.320 -0.000 0.000 0.220 110 A C 2.252 179.850 177.584 0.024 0.000 1.177 110 A CA 2.092 54.144 52.037 0.026 0.000 0.636 110 A CB -1.067 17.950 19.000 0.028 0.000 0.815 110 A HN 0.564 nan 8.150 nan 0.000 0.449 111 G N -1.761 107.054 108.800 0.025 0.000 2.813 111 G HA2 0.182 4.142 3.960 -0.000 0.000 0.209 111 G HA3 0.182 4.142 3.960 -0.000 0.000 0.209 111 G C 0.838 175.751 174.900 0.022 0.000 1.150 111 G CA 0.479 45.593 45.100 0.023 0.000 0.785 111 G HN 0.633 nan 8.290 nan 0.000 0.535 112 Q N -0.507 119.307 119.800 0.023 0.000 2.227 112 Q HA 0.299 4.639 4.340 -0.000 0.000 0.332 112 Q C 1.310 177.322 176.000 0.020 0.000 0.878 112 Q CA -0.525 55.291 55.803 0.021 0.000 1.120 112 Q CB 0.759 29.511 28.738 0.024 0.000 1.315 112 Q HN 0.266 nan 8.270 nan 0.000 0.414 113 R N 0.975 121.486 120.500 0.018 0.000 2.103 113 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 113 R C 0.668 176.977 176.300 0.014 0.000 1.142 113 R CA 2.125 58.235 56.100 0.016 0.000 0.960 113 R CB 0.315 30.624 30.300 0.015 0.000 0.858 113 R HN 0.282 nan 8.270 nan 0.000 0.439 114 D N -0.357 120.051 120.400 0.013 0.000 2.097 114 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 114 D C 1.720 178.027 176.300 0.012 0.000 0.984 114 D CA 1.213 55.220 54.000 0.011 0.000 0.826 114 D CB -0.054 40.752 40.800 0.010 0.000 0.973 114 D HN 0.176 nan 8.370 nan 0.000 0.460 115 K N -0.092 120.317 120.400 0.014 0.000 2.063 115 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 115 K C 1.821 178.430 176.600 0.016 0.000 1.048 115 K CA 1.094 57.389 56.287 0.015 0.000 0.928 115 K CB 0.034 32.544 32.500 0.017 0.000 0.713 115 K HN 0.010 nan 8.250 nan 0.000 0.442 116 M N 0.556 120.167 119.600 0.019 0.000 2.175 116 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 116 M C 2.094 178.404 176.300 0.018 0.000 1.063 116 M CA 1.331 56.643 55.300 0.021 0.000 1.119 116 M CB -0.959 31.656 32.600 0.025 0.000 1.377 116 M HN 0.182 nan 8.290 nan 0.000 0.415 117 R N 0.517 121.026 120.500 0.015 0.000 2.083 117 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 117 R C 1.646 177.953 176.300 0.010 0.000 1.137 117 R CA 1.675 57.782 56.100 0.012 0.000 0.951 117 R CB -0.145 30.160 30.300 0.009 0.000 0.851 117 R HN 0.349 nan 8.270 nan 0.000 0.434 118 D N -0.022 120.384 120.400 0.010 0.000 2.117 118 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 118 D C 1.711 178.016 176.300 0.009 0.000 0.982 118 D CA 1.373 55.378 54.000 0.008 0.000 0.828 118 D CB -0.299 40.505 40.800 0.007 0.000 0.967 118 D HN 0.262 nan 8.370 nan 0.000 0.464 119 A N 0.481 123.308 122.820 0.012 0.000 1.877 119 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 119 A C 2.527 180.119 177.584 0.014 0.000 1.186 119 A CA 1.488 53.532 52.037 0.013 0.000 0.620 119 A CB -1.038 17.972 19.000 0.016 0.000 0.822 119 A HN 0.363 nan 8.150 nan 0.000 0.443 120 C N -0.847 118.464 119.300 0.018 0.000 2.429 120 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 120 C C 2.708 177.707 174.990 0.014 0.000 1.262 120 C CA 1.385 60.416 59.018 0.022 0.000 1.733 120 C CB -1.033 26.722 27.740 0.026 0.000 2.010 120 C HN 0.743 nan 8.230 nan 0.000 0.483 121 K N 0.844 121.250 120.400 0.009 0.000 2.057 121 K HA -0.166 4.153 4.320 -0.000 0.000 0.206 121 K C 2.312 178.912 176.600 0.000 0.000 1.050 121 K CA 1.342 57.631 56.287 0.004 0.000 0.935 121 K CB -0.178 32.324 32.500 0.003 0.000 0.715 121 K HN 0.254 nan 8.250 nan 0.000 0.439 122 R N 0.986 121.487 120.500 0.001 0.000 2.083 122 R HA -0.072 4.268 4.340 -0.000 0.000 0.237 122 R C 2.074 178.371 176.300 -0.006 0.000 1.137 122 R CA 1.644 57.743 56.100 -0.002 0.000 0.951 122 R CB -0.588 29.712 30.300 0.000 0.000 0.851 122 R HN 0.259 nan 8.270 nan 0.000 0.434 123 L N -0.272 120.949 121.223 -0.003 0.000 2.056 123 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 123 L C 2.559 179.419 176.870 -0.017 0.000 1.078 123 L CA 1.191 56.026 54.840 -0.008 0.000 0.749 123 L CB -0.660 41.399 42.059 0.001 0.000 0.901 123 L HN 0.363 nan 8.230 nan 0.000 0.433 124 A N -0.105 122.710 122.820 -0.008 0.000 1.933 124 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 124 A C 1.861 179.430 177.584 -0.024 0.000 1.175 124 A CA 1.902 53.930 52.037 -0.014 0.000 0.628 124 A CB -0.496 18.504 19.000 -0.001 0.000 0.814 124 A HN 0.357 nan 8.150 nan 0.000 0.444 125 D N 0.081 120.470 120.400 -0.018 0.000 2.218 125 D HA -0.023 4.617 4.640 -0.000 0.000 0.204 125 D C 1.771 178.055 176.300 -0.028 0.000 0.976 125 D CA 1.315 55.303 54.000 -0.020 0.000 0.853 125 D CB -0.233 40.558 40.800 -0.014 0.000 0.939 125 D HN 0.463 nan 8.370 nan 0.000 0.481 126 A N -0.309 122.491 122.820 -0.032 0.000 2.278 126 A HA 0.433 4.753 4.320 -0.000 0.000 0.212 126 A C 1.575 179.123 177.584 -0.060 0.000 1.213 126 A CA 0.770 52.783 52.037 -0.040 0.000 0.840 126 A CB -0.205 18.774 19.000 -0.035 0.000 0.866 126 A HN 0.200 nan 8.150 nan 0.000 0.489 127 G N -0.616 108.143 108.800 -0.069 0.000 2.171 127 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.238 127 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.238 127 G C -0.097 174.704 174.900 -0.165 0.000 1.039 127 G CA 0.303 45.340 45.100 -0.106 0.000 0.759 127 G HN 0.471 nan 8.290 nan 0.000 0.501 128 I N 0.373 120.865 120.570 -0.130 0.000 2.377 128 I HA 0.292 4.462 4.170 -0.000 0.000 0.293 128 I C 0.546 176.596 176.117 -0.111 0.000 0.987 128 I CA -0.699 60.508 61.300 -0.154 0.000 1.185 128 I CB 1.564 39.514 38.000 -0.083 0.000 1.341 128 I HN 0.051 nan 8.210 nan 0.000 0.455 129 Q N 5.246 124.952 119.800 -0.157 0.000 2.314 129 Q HA 0.340 4.680 4.340 -0.000 0.000 0.257 129 Q C -0.830 175.262 176.000 0.154 0.000 0.975 129 Q CA -0.449 55.377 55.803 0.037 0.000 0.933 129 Q CB 1.944 30.726 28.738 0.073 0.000 1.195 129 Q HN 0.411 nan 8.270 nan 0.000 0.426 130 V N 2.053 122.064 119.914 0.161 0.000 2.509 130 V HA 0.301 4.421 4.120 -0.000 0.000 0.284 130 V C 0.145 176.354 176.094 0.192 0.000 1.047 130 V CA -0.306 62.079 62.300 0.142 0.000 0.952 130 V CB 1.635 33.514 31.823 0.093 0.000 0.988 130 V HN 0.674 nan 8.190 nan 0.000 0.469 131 S N 4.827 120.605 115.700 0.129 0.000 2.532 131 S HA 0.701 5.171 4.470 -0.000 0.000 0.299 131 S C -0.988 173.677 174.600 0.109 0.000 1.105 131 S CA -0.662 57.623 58.200 0.141 0.000 1.018 131 S CB 0.821 64.051 63.200 0.049 0.000 1.021 131 S HN 0.566 nan 8.310 nan 0.000 0.483 132 L N 4.833 126.125 121.223 0.116 0.000 2.272 132 L HA 0.507 4.847 4.340 -0.000 0.000 0.289 132 L C -0.516 176.431 176.870 0.128 0.000 1.032 132 L CA -0.714 54.189 54.840 0.104 0.000 0.810 132 L CB 0.991 43.093 42.059 0.072 0.000 1.205 132 L HN 0.693 nan 8.230 nan 0.000 0.422 133 F N 6.634 126.581 119.950 -0.005 0.000 2.434 133 F HA 0.508 5.035 4.527 -0.000 0.000 0.358 133 F C 0.094 175.907 175.800 0.022 0.000 1.136 133 F CA -0.488 57.507 58.000 -0.009 0.000 1.157 133 F CB 0.225 39.188 39.000 -0.062 0.000 1.167 133 F HN 0.317 nan 8.300 nan 0.000 0.539 134 I N 2.000 122.361 120.570 -0.349 0.000 3.074 134 I HA 0.524 4.694 4.170 -0.000 0.000 0.310 134 I C -0.998 174.970 176.117 -0.250 0.000 1.153 134 I CA -1.218 59.946 61.300 -0.227 0.000 0.993 134 I CB 1.849 39.809 38.000 -0.068 0.000 1.237 134 I HN 0.213 nan 8.210 nan 0.000 0.443 135 D N 2.115 122.448 120.400 -0.112 0.000 2.377 135 D HA 0.247 4.887 4.640 -0.000 0.000 0.245 135 D C 0.305 176.576 176.300 -0.048 0.000 1.196 135 D CA -0.232 53.727 54.000 -0.069 0.000 0.962 135 D CB 1.215 41.997 40.800 -0.030 0.000 1.127 135 D HN 0.747 nan 8.370 nan 0.000 0.471 136 A N 0.938 123.735 122.820 -0.038 0.000 3.051 136 A HA 0.089 4.409 4.320 -0.000 0.000 0.257 136 A C -0.044 177.544 177.584 0.007 0.000 1.785 136 A CA -0.089 51.942 52.037 -0.011 0.000 1.420 136 A CB -0.822 18.166 19.000 -0.020 0.000 1.063 136 A HN 0.367 nan 8.150 nan 0.000 0.630 137 D N -0.132 120.280 120.400 0.020 0.000 2.308 137 D HA 0.330 4.970 4.640 -0.000 0.000 0.242 137 D C 1.039 177.383 176.300 0.074 0.000 1.059 137 D CA -0.479 53.537 54.000 0.027 0.000 0.830 137 D CB 1.036 41.846 40.800 0.016 0.000 1.161 137 D HN 0.204 nan 8.370 nan 0.000 0.494 138 E N 2.692 122.926 120.200 0.057 0.000 2.070 138 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 138 E C 1.305 178.009 176.600 0.172 0.000 1.004 138 E CA 1.100 57.566 56.400 0.110 0.000 0.805 138 E CB -0.083 29.566 29.700 -0.085 0.000 0.744 138 E HN 0.755 nan 8.360 nan 0.000 0.451 139 E N 0.318 120.568 120.200 0.083 0.000 2.051 139 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 139 E C 2.074 178.718 176.600 0.073 0.000 0.991 139 E CA 0.936 57.380 56.400 0.073 0.000 0.799 139 E CB 0.188 29.912 29.700 0.040 0.000 0.748 139 E HN 0.147 nan 8.360 nan 0.000 0.449 140 Q N 0.272 120.107 119.800 0.060 0.000 2.084 140 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 140 Q C 2.382 178.407 176.000 0.043 0.000 0.978 140 Q CA 1.064 56.893 55.803 0.043 0.000 0.844 140 Q CB -0.316 28.439 28.738 0.028 0.000 0.898 140 Q HN 0.453 nan 8.270 nan 0.000 0.426 141 I N 0.877 121.489 120.570 0.070 0.000 2.163 141 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 141 I C 2.283 178.386 176.117 -0.023 0.000 1.085 141 I CA 1.358 62.676 61.300 0.030 0.000 1.347 141 I CB -0.253 37.803 38.000 0.092 0.000 1.044 141 I HN 0.163 nan 8.210 nan 0.000 0.408 142 K N 0.884 121.312 120.400 0.047 0.000 2.097 142 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 142 K C 2.259 178.859 176.600 -0.000 0.000 1.049 142 K CA 1.484 57.776 56.287 0.009 0.000 0.933 142 K CB -0.304 32.263 32.500 0.112 0.000 0.717 142 K HN 0.326 nan 8.250 nan 0.000 0.442 143 A N 1.636 124.469 122.820 0.021 0.000 1.933 143 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 143 A C 2.391 179.977 177.584 0.004 0.000 1.175 143 A CA 1.739 53.785 52.037 0.016 0.000 0.628 143 A CB -0.626 18.389 19.000 0.025 0.000 0.814 143 A HN 0.327 nan 8.150 nan 0.000 0.444 144 A N -0.075 122.744 122.820 -0.001 0.000 1.902 144 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 144 A C 2.503 180.077 177.584 -0.017 0.000 1.181 144 A CA 2.128 54.164 52.037 -0.002 0.000 0.623 144 A CB -0.994 18.004 19.000 -0.004 0.000 0.818 144 A HN 1.034 nan 8.150 nan 0.000 0.443 145 A N -0.776 122.016 122.820 -0.047 0.000 1.898 145 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 145 A C 2.072 179.634 177.584 -0.038 0.000 1.181 145 A CA 1.669 53.669 52.037 -0.061 0.000 0.620 145 A CB -0.462 18.473 19.000 -0.108 0.000 0.819 145 A HN 0.527 nan 8.150 nan 0.000 0.442 146 E N 0.324 120.509 120.200 -0.027 0.000 2.085 146 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 146 E C 1.832 178.428 176.600 -0.006 0.000 0.994 146 E CA 1.617 58.009 56.400 -0.014 0.000 0.801 146 E CB -0.174 29.523 29.700 -0.004 0.000 0.743 146 E HN 0.316 nan 8.360 nan 0.000 0.453 147 V N -0.028 119.885 119.914 -0.001 0.000 3.078 147 V HA -0.090 4.030 4.120 -0.000 0.000 0.265 147 V C 1.714 177.812 176.094 0.007 0.000 1.122 147 V CA 1.235 63.539 62.300 0.006 0.000 1.141 147 V CB -0.398 31.433 31.823 0.013 0.000 0.735 147 V HN 0.572 nan 8.190 nan 0.000 0.498 148 G N -0.388 108.412 108.800 0.001 0.000 2.175 148 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.244 148 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.244 148 G C 0.308 175.218 174.900 0.016 0.000 0.982 148 G CA 0.102 45.204 45.100 0.003 0.000 0.641 148 G HN 1.074 nan 8.290 nan 0.000 0.527 149 A N 0.525 123.360 122.820 0.026 0.000 2.520 149 A HA 0.627 4.947 4.320 -0.000 0.000 0.245 149 A C -0.189 177.431 177.584 0.061 0.000 1.072 149 A CA 0.123 52.196 52.037 0.060 0.000 0.761 149 A CB 0.545 19.585 19.000 0.067 0.000 1.004 149 A HN 0.139 nan 8.150 nan 0.000 0.499 150 P HA 0.035 nan 4.420 nan 0.000 0.217 150 P C -0.255 177.041 177.300 -0.006 0.000 1.154 150 P CA 1.062 64.223 63.100 0.102 0.000 0.841 150 P CB 0.122 32.005 31.700 0.304 0.000 0.788 151 F N -0.642 119.326 119.950 0.031 0.000 2.598 151 F HA 0.449 4.976 4.527 -0.000 0.000 0.327 151 F C 0.331 176.135 175.800 0.006 0.000 1.057 151 F CA -1.385 56.624 58.000 0.015 0.000 0.957 151 F CB 1.241 40.256 39.000 0.025 0.000 1.278 151 F HN -0.281 nan 8.300 nan 0.000 0.484 152 I N -0.629 120.061 120.570 0.200 0.000 2.894 152 I HA 0.579 4.749 4.170 -0.000 0.000 0.302 152 I C -1.493 174.689 176.117 0.107 0.000 1.188 152 I CA -0.846 60.519 61.300 0.108 0.000 1.014 152 I CB 1.813 39.831 38.000 0.030 0.000 1.242 152 I HN 0.738 nan 8.210 nan 0.000 0.430 153 E N 4.997 125.243 120.200 0.077 0.000 2.220 153 E HA 0.449 4.799 4.350 -0.000 0.000 0.256 153 E C -1.120 175.441 176.600 -0.066 0.000 0.881 153 E CA -0.748 55.699 56.400 0.079 0.000 0.766 153 E CB 1.447 31.273 29.700 0.209 0.000 1.187 153 E HN 0.527 nan 8.360 nan 0.000 0.419 154 I N 3.995 124.533 120.570 -0.053 0.000 2.556 154 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 154 I C 0.530 176.577 176.117 -0.116 0.000 1.114 154 I CA -0.066 61.171 61.300 -0.106 0.000 1.418 154 I CB 0.070 38.044 38.000 -0.045 0.000 1.394 154 I HN 0.665 nan 8.210 nan 0.000 0.552 155 H N 6.325 125.160 119.070 -0.392 0.000 3.086 155 H HA 0.091 4.647 4.556 -0.000 0.000 0.265 155 H C 0.807 176.102 175.328 -0.054 0.000 1.092 155 H CA -0.163 55.706 56.048 -0.297 0.000 1.487 155 H CB 0.463 29.997 29.762 -0.380 0.000 1.514 155 H HN 0.625 nan 8.280 nan 0.000 0.497 156 T N 0.690 115.444 114.554 0.333 0.000 3.188 156 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 156 T C 2.040 176.847 174.700 0.177 0.000 1.077 156 T CA 0.043 62.256 62.100 0.187 0.000 0.967 156 T CB 0.103 69.073 68.868 0.169 0.000 1.006 156 T HN 0.541 nan 8.240 nan 0.000 0.552 157 G N 1.379 110.226 108.800 0.079 0.000 2.480 157 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 157 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 157 G C 1.708 176.524 174.900 -0.139 0.000 1.200 157 G CA 1.059 46.083 45.100 -0.128 0.000 0.782 157 G HN 0.623 nan 8.290 nan 0.000 0.554 158 C N -0.488 118.673 119.300 -0.233 0.000 2.403 158 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 158 C C 2.452 177.434 174.990 -0.014 0.000 1.248 158 C CA 0.799 59.747 59.018 -0.117 0.000 1.762 158 C CB -1.305 26.361 27.740 -0.124 0.000 2.014 158 C HN 0.576 nan 8.230 nan 0.000 0.486 159 Y N 2.166 122.414 120.300 -0.086 0.000 2.163 159 Y HA -0.030 4.520 4.550 -0.000 0.000 0.288 159 Y C 2.429 178.317 175.900 -0.021 0.000 1.136 159 Y CA 1.569 59.645 58.100 -0.040 0.000 1.147 159 Y CB -0.542 37.904 38.460 -0.024 0.000 0.987 159 Y HN 0.172 nan 8.280 nan 0.000 0.509 160 A N -0.076 122.709 122.820 -0.059 0.000 2.015 160 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 160 A C 1.455 178.958 177.584 -0.134 0.000 1.163 160 A CA 1.788 53.739 52.037 -0.143 0.000 0.646 160 A CB -0.536 18.487 19.000 0.037 0.000 0.806 160 A HN 0.570 nan 8.150 nan 0.000 0.448 161 D N -0.039 120.303 120.400 -0.097 0.000 2.339 161 D HA 0.283 4.923 4.640 -0.000 0.000 0.217 161 D C 0.790 177.040 176.300 -0.083 0.000 1.050 161 D CA 0.643 54.598 54.000 -0.075 0.000 0.856 161 D CB -0.220 40.547 40.800 -0.055 0.000 0.922 161 D HN 0.394 nan 8.370 nan 0.000 0.518 162 A N 1.218 123.969 122.820 -0.116 0.000 2.573 162 A HA -0.115 4.205 4.320 -0.000 0.000 0.250 162 A C 1.385 178.920 177.584 -0.081 0.000 1.049 162 A CA 0.298 52.278 52.037 -0.096 0.000 0.767 162 A CB 0.202 19.128 19.000 -0.124 0.000 0.965 162 A HN 0.055 nan 8.150 nan 0.000 0.514 163 K N 0.977 121.345 120.400 -0.054 0.000 2.097 163 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 163 K C 1.093 177.668 176.600 -0.041 0.000 1.050 163 K CA 1.666 57.928 56.287 -0.043 0.000 0.938 163 K CB -0.149 32.333 32.500 -0.030 0.000 0.718 163 K HN 0.923 nan 8.250 nan 0.000 0.442 164 T N -2.325 112.206 114.554 -0.038 0.000 2.927 164 T HA 0.198 4.548 4.350 -0.000 0.000 0.286 164 T C 0.505 175.186 174.700 -0.033 0.000 1.040 164 T CA -0.969 61.112 62.100 -0.031 0.000 1.010 164 T CB 1.675 70.531 68.868 -0.021 0.000 1.177 164 T HN -0.181 nan 8.240 nan 0.000 0.546 165 D N 0.243 120.629 120.400 -0.023 0.000 2.144 165 D HA -0.020 4.620 4.640 -0.000 0.000 0.200 165 D C 2.274 178.571 176.300 -0.005 0.000 0.978 165 D CA 1.440 55.431 54.000 -0.016 0.000 0.833 165 D CB -0.352 40.443 40.800 -0.008 0.000 0.961 165 D HN 0.707 nan 8.370 nan 0.000 0.470 166 A N 1.102 123.920 122.820 -0.005 0.000 1.877 166 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 166 A C 2.111 179.697 177.584 0.004 0.000 1.186 166 A CA 1.449 53.487 52.037 0.001 0.000 0.620 166 A CB -0.533 18.466 19.000 -0.002 0.000 0.822 166 A HN 0.151 nan 8.150 nan 0.000 0.443 167 E N -0.871 119.326 120.200 -0.006 0.000 2.058 167 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 167 E C 2.279 178.882 176.600 0.006 0.000 0.997 167 E CA 1.498 57.895 56.400 -0.005 0.000 0.801 167 E CB -0.140 29.548 29.700 -0.019 0.000 0.746 167 E HN 0.755 nan 8.360 nan 0.000 0.450 168 Q N -0.212 119.582 119.800 -0.010 0.000 2.170 168 Q HA -0.165 4.175 4.340 -0.000 0.000 0.203 168 Q C 2.043 178.106 176.000 0.106 0.000 0.976 168 Q CA 1.177 56.981 55.803 0.002 0.000 0.858 168 Q CB -0.051 28.627 28.738 -0.099 0.000 0.907 168 Q HN 0.271 nan 8.270 nan 0.000 0.433 169 A N 0.388 123.248 122.820 0.066 0.000 1.902 169 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 169 A C 2.007 179.629 177.584 0.064 0.000 1.181 169 A CA 1.282 53.362 52.037 0.071 0.000 0.623 169 A CB -0.506 18.518 19.000 0.040 0.000 0.818 169 A HN 0.381 nan 8.150 nan 0.000 0.443 170 Q N -0.551 119.277 119.800 0.046 0.000 2.020 170 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 170 Q C 2.035 178.060 176.000 0.043 0.000 0.982 170 Q CA 1.620 57.442 55.803 0.032 0.000 0.838 170 Q CB -0.319 28.429 28.738 0.017 0.000 0.899 170 Q HN 0.649 nan 8.270 nan 0.000 0.423 171 E N 0.883 121.127 120.200 0.073 0.000 2.118 171 E HA -0.163 4.186 4.350 -0.000 0.000 0.195 171 E C 2.083 178.735 176.600 0.086 0.000 0.992 171 E CA 0.507 56.964 56.400 0.094 0.000 0.804 171 E CB -0.418 29.380 29.700 0.163 0.000 0.741 171 E HN 0.325 nan 8.360 nan 0.000 0.458 172 L N 0.335 121.638 121.223 0.134 0.000 2.046 172 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 172 L C 2.279 179.135 176.870 -0.023 0.000 1.077 172 L CA 1.436 56.282 54.840 0.009 0.000 0.747 172 L CB -0.317 41.797 42.059 0.092 0.000 0.896 172 L HN 0.075 nan 8.230 nan 0.000 0.432 173 A N -0.190 122.636 122.820 0.010 0.000 1.898 173 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 173 A C 2.379 179.956 177.584 -0.012 0.000 1.181 173 A CA 1.572 53.607 52.037 -0.002 0.000 0.620 173 A CB -0.594 18.409 19.000 0.005 0.000 0.819 173 A HN 0.456 nan 8.150 nan 0.000 0.442 174 R N -0.398 120.097 120.500 -0.009 0.000 2.120 174 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 174 R C 1.667 177.954 176.300 -0.021 0.000 1.123 174 R CA 1.506 57.597 56.100 -0.015 0.000 0.975 174 R CB -0.230 30.063 30.300 -0.012 0.000 0.866 174 R HN 0.450 nan 8.270 nan 0.000 0.446 175 I N 0.757 121.303 120.570 -0.039 0.000 2.235 175 I HA -0.108 4.062 4.170 -0.000 0.000 0.241 175 I C 2.568 178.659 176.117 -0.042 0.000 1.085 175 I CA 1.294 62.560 61.300 -0.057 0.000 1.378 175 I CB -1.611 36.313 38.000 -0.127 0.000 1.076 175 I HN 0.196 nan 8.210 nan 0.000 0.415 176 A N 0.868 123.660 122.820 -0.047 0.000 1.948 176 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 176 A C 2.456 180.039 177.584 -0.002 0.000 1.177 176 A CA 2.173 54.193 52.037 -0.029 0.000 0.636 176 A CB -0.634 18.350 19.000 -0.027 0.000 0.815 176 A HN 0.419 nan 8.150 nan 0.000 0.449 177 K N -0.555 119.846 120.400 0.000 0.000 2.057 177 K HA 0.000 4.320 4.320 -0.000 0.000 0.206 177 K C 2.146 178.782 176.600 0.059 0.000 1.050 177 K CA 1.071 57.367 56.287 0.015 0.000 0.935 177 K CB -0.312 32.182 32.500 -0.010 0.000 0.715 177 K HN 0.358 nan 8.250 nan 0.000 0.439 178 A N 0.960 123.813 122.820 0.055 0.000 1.972 178 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 178 A C 2.249 179.897 177.584 0.106 0.000 1.169 178 A CA 1.724 53.829 52.037 0.113 0.000 0.635 178 A CB -0.640 18.397 19.000 0.063 0.000 0.810 178 A HN 0.475 nan 8.150 nan 0.000 0.446 179 A N -0.859 121.988 122.820 0.046 0.000 1.855 179 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 179 A C 2.313 179.912 177.584 0.026 0.000 1.191 179 A CA 2.231 54.280 52.037 0.019 0.000 0.613 179 A CB -1.300 17.700 19.000 -0.001 0.000 0.829 179 A HN 0.408 nan 8.150 nan 0.000 0.442 180 T N -0.556 114.027 114.554 0.048 0.000 2.746 180 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 180 T C 1.614 176.371 174.700 0.094 0.000 1.039 180 T CA 1.593 63.724 62.100 0.052 0.000 1.142 180 T CB -0.399 68.501 68.868 0.054 0.000 0.866 180 T HN 0.451 nan 8.240 nan 0.000 0.444 181 F N 2.262 122.196 119.950 -0.027 0.000 2.216 181 F HA 0.074 4.601 4.527 -0.000 0.000 0.300 181 F C 2.334 178.116 175.800 -0.030 0.000 1.085 181 F CA 0.603 58.588 58.000 -0.026 0.000 1.326 181 F CB -0.703 38.282 39.000 -0.024 0.000 1.027 181 F HN 0.144 nan 8.300 nan 0.000 0.497 182 A N 0.025 122.733 122.820 -0.187 0.000 1.970 182 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 182 A C 2.361 179.813 177.584 -0.220 0.000 1.170 182 A CA 1.127 52.991 52.037 -0.288 0.000 0.645 182 A CB -1.324 17.590 19.000 -0.143 0.000 0.816 182 A HN 0.414 nan 8.150 nan 0.000 0.447 183 A N 0.415 123.155 122.820 -0.133 0.000 2.014 183 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 183 A C 2.378 179.894 177.584 -0.114 0.000 1.163 183 A CA 1.898 53.867 52.037 -0.113 0.000 0.652 183 A CB -0.717 18.243 19.000 -0.067 0.000 0.808 183 A HN 0.885 nan 8.150 nan 0.000 0.449 184 S N -0.887 114.745 115.700 -0.113 0.000 2.461 184 S HA 0.044 4.514 4.470 -0.000 0.000 0.228 184 S C 1.149 175.670 174.600 -0.132 0.000 1.005 184 S CA 0.840 58.988 58.200 -0.086 0.000 0.942 184 S CB -0.288 62.901 63.200 -0.018 0.000 0.776 184 S HN 0.212 nan 8.310 nan 0.000 0.514 185 L N 1.681 122.770 121.223 -0.223 0.000 2.612 185 L HA 0.432 4.772 4.340 -0.000 0.000 0.230 185 L C 1.763 178.534 176.870 -0.164 0.000 1.140 185 L CA 0.720 55.428 54.840 -0.219 0.000 0.896 185 L CB -0.611 41.247 42.059 -0.335 0.000 1.065 185 L HN 0.552 nan 8.230 nan 0.000 0.447 186 G N -0.818 107.893 108.800 -0.148 0.000 2.159 186 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.256 186 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.256 186 G C 0.361 175.158 174.900 -0.173 0.000 0.977 186 G CA 0.153 45.170 45.100 -0.138 0.000 0.652 186 G HN 0.273 nan 8.290 nan 0.000 0.531 187 L N -0.062 121.048 121.223 -0.189 0.000 2.375 187 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 187 L C 0.788 177.502 176.870 -0.260 0.000 1.107 187 L CA -0.569 54.142 54.840 -0.215 0.000 0.806 187 L CB 1.052 43.006 42.059 -0.175 0.000 1.146 187 L HN 0.000 nan 8.230 nan 0.000 0.447 188 K N 1.500 121.654 120.400 -0.409 0.000 2.183 188 K HA 0.447 4.767 4.320 -0.000 0.000 0.274 188 K C -0.940 175.547 176.600 -0.189 0.000 1.009 188 K CA -0.429 55.576 56.287 -0.470 0.000 0.888 188 K CB 2.125 33.941 32.500 -1.139 0.000 1.078 188 K HN 0.270 nan 8.250 nan 0.000 0.459 189 V N 4.376 124.265 119.914 -0.042 0.000 2.459 189 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 189 V C -0.941 175.228 176.094 0.125 0.000 1.029 189 V CA -0.506 61.822 62.300 0.046 0.000 0.874 189 V CB 1.258 33.082 31.823 0.002 0.000 0.985 189 V HN 0.757 nan 8.190 nan 0.000 0.438 190 N N 3.926 122.705 118.700 0.131 0.000 2.815 190 N HA 0.966 5.706 4.740 -0.000 0.000 0.315 190 N C -0.672 174.874 175.510 0.059 0.000 1.320 190 N CA 0.033 53.142 53.050 0.098 0.000 0.846 190 N CB 2.073 40.608 38.487 0.081 0.000 1.344 190 N HN 1.012 nan 8.380 nan 0.000 0.593 191 A N -1.411 121.439 122.820 0.050 0.000 2.586 191 A HA 0.854 5.174 4.320 -0.000 0.000 0.291 191 A C -0.677 176.964 177.584 0.095 0.000 1.062 191 A CA 0.046 52.124 52.037 0.069 0.000 0.666 191 A CB 1.205 20.220 19.000 0.026 0.000 1.281 191 A HN 0.912 nan 8.150 nan 0.000 0.421 192 G N -0.880 108.021 108.800 0.168 0.000 2.324 192 G HA2 0.611 4.571 3.960 -0.000 0.000 0.293 192 G HA3 0.611 4.571 3.960 -0.000 0.000 0.293 192 G C -0.599 174.513 174.900 0.355 0.000 1.297 192 G CA 0.667 45.882 45.100 0.191 0.000 0.853 192 G HN 2.589 nan 8.290 nan 0.000 0.535 193 H N -1.300 117.865 119.070 0.159 0.000 4.409 193 H HA 0.119 4.675 4.556 -0.000 0.000 0.326 193 H C 1.205 176.664 175.328 0.219 0.000 0.765 193 H CA 1.506 57.664 56.048 0.183 0.000 0.927 193 H CB -0.670 29.236 29.762 0.240 0.000 1.163 193 H HN 2.814 nan 8.280 nan 0.000 0.335 194 G N 3.437 112.457 108.800 0.367 0.000 2.184 194 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.264 194 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.264 194 G C 0.439 175.450 174.900 0.185 0.000 0.975 194 G CA 0.325 45.549 45.100 0.206 0.000 0.642 194 G HN 0.532 nan 8.290 nan 0.000 0.536 195 L N 1.660 122.996 121.223 0.189 0.000 2.426 195 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 195 L C 1.238 178.156 176.870 0.080 0.000 1.169 195 L CA 0.554 55.482 54.840 0.146 0.000 0.836 195 L CB 0.976 43.102 42.059 0.111 0.000 1.112 195 L HN 0.476 nan 8.230 nan 0.000 0.465 196 T N -2.030 112.562 114.554 0.064 0.000 2.831 196 T HA 0.317 4.667 4.350 -0.000 0.000 0.287 196 T C 0.714 175.376 174.700 -0.064 0.000 1.070 196 T CA -0.605 61.518 62.100 0.037 0.000 1.010 196 T CB 0.647 69.622 68.868 0.177 0.000 1.264 196 T HN 0.330 nan 8.240 nan 0.000 0.532 197 Y N -0.295 119.966 120.300 -0.066 0.000 2.574 197 Y HA 0.043 4.593 4.550 -0.000 0.000 0.294 197 Y C 2.126 177.830 175.900 -0.327 0.000 1.142 197 Y CA 1.220 59.189 58.100 -0.219 0.000 1.314 197 Y CB -0.590 37.667 38.460 -0.338 0.000 0.991 197 Y HN 0.771 nan 8.280 nan 0.000 0.555 198 H N -1.808 117.359 119.070 0.162 0.000 2.705 198 H HA 0.142 4.698 4.556 -0.000 0.000 0.269 198 H C 1.092 176.467 175.328 0.079 0.000 0.998 198 H CA 0.583 56.694 56.048 0.105 0.000 1.193 198 H CB 0.204 30.014 29.762 0.080 0.000 1.485 198 H HN 0.484 nan 8.280 nan 0.000 0.521 199 N N -0.579 118.223 118.700 0.170 0.000 2.118 199 N HA -0.009 4.731 4.740 -0.000 0.000 0.226 199 N C 0.888 176.548 175.510 0.250 0.000 1.305 199 N CA 0.153 53.316 53.050 0.188 0.000 0.890 199 N CB 0.443 38.973 38.487 0.072 0.000 1.118 199 N HN 0.028 nan 8.380 nan 0.000 0.511 200 V N 1.784 121.775 119.914 0.129 0.000 2.453 200 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 200 V C 2.189 178.316 176.094 0.056 0.000 1.048 200 V CA 1.667 64.011 62.300 0.073 0.000 1.049 200 V CB -0.419 31.387 31.823 -0.028 0.000 0.672 200 V HN 0.219 nan 8.190 nan 0.000 0.457 201 K N 0.224 120.661 120.400 0.062 0.000 2.063 201 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 201 K C 2.245 178.870 176.600 0.042 0.000 1.048 201 K CA 1.596 57.910 56.287 0.046 0.000 0.928 201 K CB -0.493 32.038 32.500 0.052 0.000 0.713 201 K HN 0.572 nan 8.250 nan 0.000 0.442 202 A N 1.424 124.290 122.820 0.076 0.000 1.972 202 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 202 A C 2.014 179.571 177.584 -0.044 0.000 1.169 202 A CA 1.246 53.310 52.037 0.045 0.000 0.635 202 A CB -0.363 18.711 19.000 0.123 0.000 0.810 202 A HN 0.114 nan 8.150 nan 0.000 0.446 203 I N -0.350 120.172 120.570 -0.080 0.000 2.277 203 I HA -0.121 4.048 4.170 -0.000 0.000 0.243 203 I C 2.865 178.944 176.117 -0.064 0.000 1.094 203 I CA 1.294 62.512 61.300 -0.136 0.000 1.393 203 I CB -1.656 36.249 38.000 -0.159 0.000 1.078 203 I HN 0.334 nan 8.210 nan 0.000 0.417 204 A N 0.899 123.699 122.820 -0.033 0.000 2.070 204 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 204 A C 2.451 180.027 177.584 -0.013 0.000 1.159 204 A CA 1.613 53.638 52.037 -0.021 0.000 0.656 204 A CB -0.546 18.446 19.000 -0.014 0.000 0.800 204 A HN 0.411 nan 8.150 nan 0.000 0.453 205 A N -0.280 122.532 122.820 -0.013 0.000 2.016 205 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 205 A C 0.987 178.565 177.584 -0.010 0.000 1.162 205 A CA 0.132 52.166 52.037 -0.006 0.000 0.662 205 A CB -0.417 18.584 19.000 0.001 0.000 0.812 205 A HN 0.456 nan 8.150 nan 0.000 0.450 206 I N 1.146 121.702 120.570 -0.023 0.000 2.671 206 I HA 0.012 4.182 4.170 -0.000 0.000 0.285 206 I C -1.507 174.605 176.117 -0.008 0.000 1.148 206 I CA -1.222 60.066 61.300 -0.021 0.000 1.386 206 I CB 0.873 38.850 38.000 -0.039 0.000 1.406 206 I HN 0.105 nan 8.210 nan 0.000 0.540 207 P HA -0.211 nan 4.420 nan 0.000 0.217 207 P C 1.048 178.354 177.300 0.010 0.000 1.151 207 P CA 1.319 64.422 63.100 0.005 0.000 0.849 207 P CB 0.226 31.928 31.700 0.004 0.000 0.787 208 E N -1.659 118.543 120.200 0.004 0.000 2.204 208 E HA -0.057 4.293 4.350 -0.000 0.000 0.194 208 E C 0.663 177.278 176.600 0.025 0.000 0.989 208 E CA 0.570 56.973 56.400 0.004 0.000 0.824 208 E CB -0.598 29.098 29.700 -0.007 0.000 0.756 208 E HN 0.201 nan 8.360 nan 0.000 0.477 209 M N 0.661 120.277 119.600 0.027 0.000 2.252 209 M HA -0.045 4.435 4.480 -0.000 0.000 0.348 209 M C 1.210 177.571 176.300 0.102 0.000 1.334 209 M CA 0.967 56.295 55.300 0.047 0.000 1.071 209 M CB 0.157 32.764 32.600 0.012 0.000 1.763 209 M HN 0.225 nan 8.290 nan 0.000 0.452 210 H N 1.752 120.835 119.070 0.022 0.000 2.406 210 H HA 0.247 4.803 4.556 -0.000 0.000 0.304 210 H C -0.239 175.108 175.328 0.031 0.000 1.042 210 H CA 0.518 56.593 56.048 0.045 0.000 1.360 210 H CB 1.057 30.884 29.762 0.107 0.000 1.448 210 H HN 0.751 nan 8.280 nan 0.000 0.553 211 E N 0.768 120.899 120.200 -0.115 0.000 2.304 211 E HA 0.323 4.673 4.350 -0.000 0.000 0.277 211 E C -1.626 174.914 176.600 -0.100 0.000 0.898 211 E CA -0.525 55.749 56.400 -0.209 0.000 0.764 211 E CB 2.130 31.628 29.700 -0.336 0.000 1.216 211 E HN 0.222 nan 8.360 nan 0.000 0.419 212 L N 3.632 124.800 121.223 -0.091 0.000 2.295 212 L HA 0.486 4.826 4.340 -0.000 0.000 0.285 212 L C -0.354 176.477 176.870 -0.064 0.000 1.035 212 L CA -0.975 53.834 54.840 -0.052 0.000 0.806 212 L CB 1.338 43.372 42.059 -0.042 0.000 1.214 212 L HN 0.441 nan 8.230 nan 0.000 0.426 213 N N 4.807 123.483 118.700 -0.040 0.000 2.469 213 N HA 0.460 5.200 4.740 -0.000 0.000 0.253 213 N C -0.900 174.600 175.510 -0.017 0.000 0.970 213 N CA -0.388 52.632 53.050 -0.051 0.000 0.940 213 N CB 2.029 40.476 38.487 -0.067 0.000 1.128 213 N HN 0.326 nan 8.380 nan 0.000 0.503 214 I N 0.585 121.138 120.570 -0.028 0.000 2.474 214 I HA 0.435 4.605 4.170 -0.000 0.000 0.294 214 I C 1.203 177.319 176.117 -0.002 0.000 1.005 214 I CA -0.577 60.720 61.300 -0.005 0.000 1.113 214 I CB 1.328 39.302 38.000 -0.044 0.000 1.289 214 I HN 0.485 nan 8.210 nan 0.000 0.436 215 G N 3.160 111.989 108.800 0.048 0.000 2.446 215 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.200 215 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.200 215 G C 1.248 176.264 174.900 0.193 0.000 1.707 215 G CA 0.350 45.489 45.100 0.064 0.000 0.697 215 G HN 0.625 nan 8.290 nan 0.000 0.675 216 H N 1.204 120.421 119.070 0.245 0.000 2.292 216 H HA -0.124 4.432 4.556 -0.000 0.000 0.292 216 H C 2.691 178.106 175.328 0.144 0.000 1.100 216 H CA 2.918 59.126 56.048 0.266 0.000 1.238 216 H CB -0.276 29.599 29.762 0.188 0.000 1.355 216 H HN 0.333 nan 8.280 nan 0.000 0.484 217 A N 0.726 123.630 122.820 0.139 0.000 1.917 217 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 217 A C 2.423 180.094 177.584 0.144 0.000 1.182 217 A CA 1.869 53.968 52.037 0.103 0.000 0.633 217 A CB -0.607 18.447 19.000 0.090 0.000 0.819 217 A HN 0.479 nan 8.150 nan 0.000 0.448 218 I N -0.032 120.595 120.570 0.096 0.000 2.202 218 I HA -0.200 3.969 4.170 -0.000 0.000 0.242 218 I C 2.421 178.595 176.117 0.096 0.000 1.091 218 I CA 1.249 62.634 61.300 0.142 0.000 1.368 218 I CB -1.202 36.834 38.000 0.060 0.000 1.058 218 I HN 0.320 nan 8.210 nan 0.000 0.410 219 I N 0.722 121.316 120.570 0.040 0.000 2.394 219 I HA -0.157 4.013 4.170 -0.000 0.000 0.251 219 I C 2.619 178.707 176.117 -0.050 0.000 1.136 219 I CA 1.274 62.582 61.300 0.013 0.000 1.425 219 I CB -0.825 37.208 38.000 0.054 0.000 1.079 219 I HN 0.212 nan 8.210 nan 0.000 0.425 220 G N 0.878 109.591 108.800 -0.145 0.000 2.408 220 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 220 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 220 G C 1.766 176.633 174.900 -0.056 0.000 1.150 220 G CA 0.594 45.596 45.100 -0.163 0.000 0.776 220 G HN 0.207 nan 8.290 nan 0.000 0.542 221 R N 1.082 121.581 120.500 -0.001 0.000 2.062 221 R HA 0.198 4.538 4.340 -0.000 0.000 0.229 221 R C 2.782 179.063 176.300 -0.031 0.000 1.128 221 R CA 1.689 57.765 56.100 -0.040 0.000 0.960 221 R CB -0.955 29.298 30.300 -0.078 0.000 0.855 221 R HN 0.186 nan 8.270 nan 0.000 0.432 222 A N 0.530 123.353 122.820 0.005 0.000 1.948 222 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 222 A C 2.241 179.824 177.584 -0.001 0.000 1.177 222 A CA 2.139 54.181 52.037 0.008 0.000 0.636 222 A CB -1.201 17.815 19.000 0.027 0.000 0.815 222 A HN 0.369 nan 8.150 nan 0.000 0.449 223 V N -3.377 116.534 119.914 -0.006 0.000 2.688 223 V HA -0.240 3.880 4.120 -0.000 0.000 0.256 223 V C 2.060 178.149 176.094 -0.008 0.000 1.084 223 V CA 2.071 64.370 62.300 -0.003 0.000 1.103 223 V CB -0.831 30.989 31.823 -0.006 0.000 0.688 223 V HN 0.449 nan 8.190 nan 0.000 0.480 224 M N 1.792 121.380 119.600 -0.020 0.000 2.544 224 M HA 0.083 4.563 4.480 -0.000 0.000 0.251 224 M C 2.430 178.714 176.300 -0.026 0.000 1.189 224 M CA 2.216 57.501 55.300 -0.025 0.000 1.218 224 M CB -1.489 31.089 32.600 -0.037 0.000 1.259 224 M HN 0.649 nan 8.290 nan 0.000 0.495 225 T N -1.687 112.845 114.554 -0.036 0.000 3.065 225 T HA 0.421 4.771 4.350 -0.000 0.000 0.252 225 T C 0.925 175.615 174.700 -0.017 0.000 1.099 225 T CA 0.601 62.680 62.100 -0.034 0.000 1.063 225 T CB -0.175 68.659 68.868 -0.058 0.000 0.948 225 T HN 0.626 nan 8.240 nan 0.000 0.506 226 G N 0.461 109.256 108.800 -0.007 0.000 2.712 226 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.686 226 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.686 226 G C 0.132 175.041 174.900 0.015 0.000 1.181 226 G CA -0.253 44.850 45.100 0.005 0.000 0.762 226 G HN 0.285 nan 8.290 nan 0.000 0.641 227 L N 0.675 121.913 121.223 0.026 0.000 2.042 227 L HA -0.092 4.247 4.340 -0.000 0.000 0.210 227 L C 3.131 180.025 176.870 0.039 0.000 1.076 227 L CA 2.354 57.216 54.840 0.037 0.000 0.749 227 L CB -0.267 41.816 42.059 0.040 0.000 0.893 227 L HN 0.826 nan 8.230 nan 0.000 0.432 228 K N 0.518 120.937 120.400 0.033 0.000 2.001 228 K HA -0.265 4.055 4.320 -0.000 0.000 0.214 228 K C 1.559 178.178 176.600 0.033 0.000 1.050 228 K CA 2.607 58.913 56.287 0.032 0.000 0.934 228 K CB -0.312 32.203 32.500 0.025 0.000 0.718 228 K HN 0.388 nan 8.250 nan 0.000 0.443 229 D N 0.100 120.514 120.400 0.023 0.000 2.116 229 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 229 D C 1.838 178.161 176.300 0.038 0.000 0.998 229 D CA 1.832 55.843 54.000 0.017 0.000 0.836 229 D CB -0.202 40.595 40.800 -0.005 0.000 0.951 229 D HN 0.377 nan 8.370 nan 0.000 0.449 230 A N 0.387 123.236 122.820 0.049 0.000 1.892 230 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 230 A C 2.410 180.113 177.584 0.198 0.000 1.188 230 A CA 1.595 53.707 52.037 0.124 0.000 0.631 230 A CB -0.921 18.149 19.000 0.118 0.000 0.822 230 A HN 0.171 nan 8.150 nan 0.000 0.447 231 V N -0.385 119.594 119.914 0.109 0.000 2.323 231 V HA -0.170 3.950 4.120 -0.000 0.000 0.244 231 V C 3.050 179.184 176.094 0.067 0.000 1.041 231 V CA 1.776 64.121 62.300 0.074 0.000 1.025 231 V CB -1.302 30.546 31.823 0.041 0.000 0.656 231 V HN 0.623 nan 8.190 nan 0.000 0.451 232 A N -0.503 122.354 122.820 0.061 0.000 1.908 232 A HA -0.240 4.079 4.320 -0.000 0.000 0.218 232 A C 2.249 179.873 177.584 0.067 0.000 1.181 232 A CA 1.850 53.916 52.037 0.048 0.000 0.627 232 A CB -0.493 18.529 19.000 0.036 0.000 0.818 232 A HN 0.473 nan 8.150 nan 0.000 0.445 233 E N -0.794 119.470 120.200 0.107 0.000 2.038 233 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 233 E C 1.961 178.675 176.600 0.191 0.000 1.000 233 E CA 1.796 58.287 56.400 0.153 0.000 0.803 233 E CB -0.434 29.374 29.700 0.180 0.000 0.750 233 E HN 0.553 nan 8.360 nan 0.000 0.448 234 M N 0.935 120.661 119.600 0.209 0.000 2.117 234 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 234 M C 1.945 178.228 176.300 -0.028 0.000 1.065 234 M CA 1.675 56.959 55.300 -0.026 0.000 1.114 234 M CB -0.221 32.254 32.600 -0.208 0.000 1.361 234 M HN -0.137 nan 8.290 nan 0.000 0.408 235 K N -0.084 120.316 120.400 -0.000 0.000 2.057 235 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 235 K C 2.213 178.815 176.600 0.002 0.000 1.050 235 K CA 1.714 57.996 56.287 -0.009 0.000 0.935 235 K CB -0.472 32.026 32.500 -0.002 0.000 0.715 235 K HN 0.428 nan 8.250 nan 0.000 0.439 236 R N 0.100 120.612 120.500 0.020 0.000 2.081 236 R HA -0.072 4.267 4.340 -0.000 0.000 0.235 236 R C 2.182 178.494 176.300 0.020 0.000 1.131 236 R CA 1.556 57.669 56.100 0.021 0.000 0.960 236 R CB -0.315 30.003 30.300 0.030 0.000 0.856 236 R HN 0.223 nan 8.270 nan 0.000 0.436 237 L N 0.104 121.342 121.223 0.025 0.000 2.017 237 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 237 L C 2.683 179.556 176.870 0.005 0.000 1.073 237 L CA 1.529 56.382 54.840 0.021 0.000 0.745 237 L CB -0.378 41.696 42.059 0.026 0.000 0.894 237 L HN 0.282 nan 8.230 nan 0.000 0.432 238 M N -0.479 119.114 119.600 -0.011 0.000 2.080 238 M HA -0.247 4.233 4.480 -0.000 0.000 0.260 238 M C 2.273 178.569 176.300 -0.007 0.000 1.068 238 M CA 1.859 57.149 55.300 -0.016 0.000 1.109 238 M CB -0.414 32.167 32.600 -0.032 0.000 1.342 238 M HN 0.209 nan 8.290 nan 0.000 0.405 239 L N -0.470 120.751 121.223 -0.004 0.000 2.201 239 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 239 L C 2.222 179.095 176.870 0.006 0.000 1.105 239 L CA 1.100 55.941 54.840 0.001 0.000 0.775 239 L CB -0.698 41.362 42.059 0.002 0.000 0.913 239 L HN 0.383 nan 8.230 nan 0.000 0.440 240 E N 0.428 120.634 120.200 0.009 0.000 2.072 240 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 240 E C 2.348 178.956 176.600 0.013 0.000 0.985 240 E CA 1.136 57.544 56.400 0.013 0.000 0.801 240 E CB -0.135 29.576 29.700 0.017 0.000 0.750 240 E HN 0.488 nan 8.360 nan 0.000 0.452 241 A N 1.415 124.242 122.820 0.012 0.000 1.930 241 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 241 A C 2.073 179.662 177.584 0.009 0.000 1.175 241 A CA 1.561 53.605 52.037 0.013 0.000 0.627 241 A CB -0.212 18.796 19.000 0.013 0.000 0.815 241 A HN 0.007 nan 8.150 nan 0.000 0.443 242 R N -0.176 120.328 120.500 0.006 0.000 2.009 242 R HA 0.283 4.623 4.340 -0.000 0.000 0.213 242 R C 1.552 177.857 176.300 0.008 0.000 1.297 242 R CA 0.959 57.062 56.100 0.006 0.000 1.008 242 R CB -1.419 28.883 30.300 0.003 0.000 0.852 242 R HN 0.321 nan 8.270 nan 0.000 0.475 243 G N 0.000 108.805 108.800 0.008 0.000 5.446 243 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 243 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 243 G CA 0.000 45.106 45.100 0.010 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925