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_F 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 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.078 52.037 0.068 0.000 0.836 2 A CB 0.000 19.046 19.000 0.077 0.000 0.831 3 E N 1.510 121.720 120.200 0.017 0.000 3.310 3 E HA 0.699 5.049 4.350 0.000 0.000 0.428 3 E C -0.231 176.345 176.600 -0.040 0.000 0.365 3 E CA -0.765 55.631 56.400 -0.007 0.000 2.592 3 E CB 0.590 30.283 29.700 -0.012 0.000 2.230 3 E HN 0.445 nan 8.360 nan 0.000 0.451 4 L N 1.300 122.487 121.223 -0.060 0.000 2.356 4 L HA 0.452 4.792 4.340 0.000 0.000 0.277 4 L C -1.136 175.661 176.870 -0.121 0.000 0.996 4 L CA -0.688 54.096 54.840 -0.095 0.000 0.822 4 L CB 1.319 43.343 42.059 -0.058 0.000 1.256 4 L HN 0.428 nan 8.230 nan 0.000 0.413 5 L N 4.620 125.725 121.223 -0.197 0.000 2.352 5 L HA 0.519 4.859 4.340 0.000 0.000 0.269 5 L C -0.641 176.156 176.870 -0.122 0.000 1.034 5 L CA -0.790 53.949 54.840 -0.170 0.000 0.806 5 L CB 1.975 43.884 42.059 -0.250 0.000 1.244 5 L HN 0.452 nan 8.230 nan 0.000 0.447 6 L N 1.443 122.614 121.223 -0.086 0.000 2.349 6 L HA 0.629 4.969 4.340 0.000 0.000 0.278 6 L C -0.464 176.372 176.870 -0.057 0.000 0.996 6 L CA -0.061 54.739 54.840 -0.066 0.000 0.825 6 L CB 1.375 43.404 42.059 -0.050 0.000 1.243 6 L HN 0.668 nan 8.230 nan 0.000 0.412 7 G N 4.858 113.625 108.800 -0.057 0.000 2.370 7 G HA2 0.519 4.479 3.960 0.000 0.000 0.317 7 G HA3 0.519 4.479 3.960 0.000 0.000 0.317 7 G C -0.956 173.924 174.900 -0.033 0.000 1.162 7 G CA -0.296 44.776 45.100 -0.047 0.000 0.922 7 G HN 0.415 nan 8.290 nan 0.000 0.454 8 V N 3.822 123.720 119.914 -0.026 0.000 2.383 8 V HA 0.231 4.351 4.120 0.000 0.000 0.275 8 V C 0.068 176.150 176.094 -0.019 0.000 1.036 8 V CA -1.199 61.090 62.300 -0.018 0.000 0.889 8 V CB 1.308 33.125 31.823 -0.011 0.000 0.985 8 V HN 0.750 nan 8.190 nan 0.000 0.459 9 N N 5.341 124.032 118.700 -0.014 0.000 2.414 9 N HA 0.246 4.986 4.740 0.000 0.000 0.256 9 N C 0.379 175.864 175.510 -0.043 0.000 1.029 9 N CA -0.420 52.610 53.050 -0.032 0.000 0.948 9 N CB 1.395 39.866 38.487 -0.026 0.000 1.102 9 N HN 0.765 nan 8.380 nan 0.000 0.496 10 I N 0.011 120.541 120.570 -0.067 0.000 3.884 10 I HA 0.257 4.427 4.170 0.000 0.000 0.330 10 I C 0.201 176.233 176.117 -0.142 0.000 1.451 10 I CA -0.409 60.852 61.300 -0.065 0.000 1.165 10 I CB 0.168 38.145 38.000 -0.037 0.000 1.097 10 I HN 0.110 nan 8.210 nan 0.000 0.404 11 D N 1.590 121.814 120.400 -0.294 0.000 2.123 11 D HA -0.199 4.441 4.640 0.000 0.000 0.196 11 D C 1.789 177.785 176.300 -0.506 0.000 0.992 11 D CA 1.575 55.208 54.000 -0.613 0.000 0.833 11 D CB -0.322 39.821 40.800 -1.095 0.000 0.954 11 D HN 0.537 nan 8.370 nan 0.000 0.455 12 H N -0.082 118.903 119.070 -0.143 0.000 2.559 12 H HA 0.015 4.571 4.556 0.000 0.000 0.273 12 H C 1.937 177.259 175.328 -0.010 0.000 1.000 12 H CA 0.172 56.201 56.048 -0.031 0.000 1.195 12 H CB 0.390 30.171 29.762 0.033 0.000 1.368 12 H HN 0.175 nan 8.280 nan 0.000 0.592 13 I N 0.413 121.012 120.570 0.048 0.000 2.277 13 I HA -0.108 4.062 4.170 0.000 0.000 0.243 13 I C 2.589 178.734 176.117 0.047 0.000 1.094 13 I CA 0.859 62.189 61.300 0.050 0.000 1.393 13 I CB -1.129 36.889 38.000 0.029 0.000 1.078 13 I HN 0.097 nan 8.210 nan 0.000 0.417 14 A N 0.230 123.060 122.820 0.017 0.000 1.969 14 A HA -0.154 4.166 4.320 0.000 0.000 0.218 14 A C 2.385 180.017 177.584 0.081 0.000 1.169 14 A CA 2.007 54.068 52.037 0.040 0.000 0.635 14 A CB -0.961 18.062 19.000 0.038 0.000 0.810 14 A HN 0.383 nan 8.150 nan 0.000 0.445 15 T N 0.087 114.707 114.554 0.110 0.000 2.720 15 T HA -0.155 4.195 4.350 0.000 0.000 0.268 15 T C 1.802 176.569 174.700 0.111 0.000 1.037 15 T CA 1.665 63.862 62.100 0.162 0.000 1.144 15 T CB -0.321 68.707 68.868 0.266 0.000 0.864 15 T HN 0.320 nan 8.240 nan 0.000 0.444 16 L N 1.152 122.434 121.223 0.098 0.000 2.093 16 L HA 0.088 4.428 4.340 0.000 0.000 0.208 16 L C 2.473 179.372 176.870 0.048 0.000 1.085 16 L CA 1.640 56.525 54.840 0.075 0.000 0.755 16 L CB -0.542 41.564 42.059 0.078 0.000 0.904 16 L HN 0.084 nan 8.230 nan 0.000 0.435 17 R N -0.626 119.895 120.500 0.035 0.000 2.062 17 R HA -0.155 4.185 4.340 0.000 0.000 0.231 17 R C 1.864 178.141 176.300 -0.040 0.000 1.136 17 R CA 1.767 57.856 56.100 -0.019 0.000 0.948 17 R CB -0.272 30.019 30.300 -0.016 0.000 0.845 17 R HN 0.382 nan 8.270 nan 0.000 0.430 18 N N 0.830 119.527 118.700 -0.005 0.000 2.364 18 N HA -0.098 4.642 4.740 0.000 0.000 0.183 18 N C 1.423 176.928 175.510 -0.008 0.000 1.022 18 N CA 1.150 54.194 53.050 -0.010 0.000 0.883 18 N CB -0.256 38.238 38.487 0.011 0.000 0.965 18 N HN 0.347 nan 8.380 nan 0.000 0.438 19 A N -0.060 122.764 122.820 0.007 0.000 1.978 19 A HA -0.099 4.221 4.320 0.000 0.000 0.220 19 A C 1.557 179.137 177.584 -0.005 0.000 1.170 19 A CA 1.246 53.290 52.037 0.011 0.000 0.636 19 A CB -0.114 18.902 19.000 0.028 0.000 0.810 19 A HN 0.216 nan 8.150 nan 0.000 0.448 20 R N -2.311 118.173 120.500 -0.028 0.000 2.939 20 R HA 0.544 4.884 4.340 0.000 0.000 0.254 20 R C 0.326 176.582 176.300 -0.073 0.000 1.123 20 R CA -0.006 56.068 56.100 -0.043 0.000 1.020 20 R CB 0.973 31.245 30.300 -0.047 0.000 1.206 20 R HN 0.050 nan 8.270 nan 0.000 0.491 21 G N 0.945 109.701 108.800 -0.073 0.000 3.636 21 G HA2 0.251 4.211 3.960 0.000 0.000 0.260 21 G HA3 0.251 4.211 3.960 0.000 0.000 0.260 21 G C -0.497 174.321 174.900 -0.135 0.000 1.014 21 G CA 0.335 45.386 45.100 -0.081 0.000 1.797 21 G HN 0.665 nan 8.290 nan 0.000 0.637 22 T N -3.174 111.245 114.554 -0.224 0.000 2.858 22 T HA 0.673 5.023 4.350 0.000 0.000 0.285 22 T C 0.881 175.384 174.700 -0.328 0.000 1.052 22 T CA 0.003 61.863 62.100 -0.400 0.000 1.009 22 T CB 2.052 70.362 68.868 -0.930 0.000 1.241 22 T HN 0.279 nan 8.240 nan 0.000 0.542 23 A N -0.249 122.368 122.820 -0.339 0.000 2.303 23 A HA 0.457 4.777 4.320 0.000 0.000 0.217 23 A C 0.120 177.670 177.584 -0.057 0.000 1.205 23 A CA -0.219 51.742 52.037 -0.126 0.000 0.875 23 A CB -0.486 18.503 19.000 -0.018 0.000 0.910 23 A HN 0.844 nan 8.150 nan 0.000 0.501 24 Y N -1.123 119.190 120.300 0.021 0.000 2.446 24 Y HA 0.760 5.310 4.550 0.000 0.000 0.338 24 Y C -3.037 172.877 175.900 0.024 0.000 1.055 24 Y CA -4.424 53.690 58.100 0.023 0.000 1.101 24 Y CB 0.579 39.050 38.460 0.019 0.000 1.221 24 Y HN -0.105 nan 8.280 nan 0.000 0.460 25 P HA 0.055 nan 4.420 nan 0.000 0.278 25 P C -0.954 176.419 177.300 0.122 0.000 1.238 25 P CA -0.090 63.129 63.100 0.198 0.000 0.794 25 P CB 1.469 33.251 31.700 0.137 0.000 0.955 26 D N 2.686 123.156 120.400 0.117 0.000 2.280 26 D HA 0.191 4.831 4.640 0.000 0.000 0.243 26 D C -1.603 174.740 176.300 0.072 0.000 1.129 26 D CA -2.301 51.751 54.000 0.086 0.000 0.848 26 D CB 1.074 41.931 40.800 0.096 0.000 1.107 26 D HN 0.069 nan 8.370 nan 0.000 0.471 27 P HA -0.146 nan 4.420 nan 0.000 0.218 27 P C 1.523 178.843 177.300 0.033 0.000 1.146 27 P CA 0.528 63.645 63.100 0.029 0.000 0.813 27 P CB 0.448 32.152 31.700 0.007 0.000 0.778 28 V N -0.242 119.704 119.914 0.053 0.000 2.407 28 V HA -0.274 3.846 4.120 0.000 0.000 0.248 28 V C 2.624 178.826 176.094 0.181 0.000 1.055 28 V CA 1.948 64.293 62.300 0.074 0.000 1.049 28 V CB -1.110 30.780 31.823 0.112 0.000 0.662 28 V HN 0.235 nan 8.190 nan 0.000 0.455 29 Q N -0.154 119.757 119.800 0.185 0.000 2.083 29 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 29 Q C 2.300 178.414 176.000 0.190 0.000 0.969 29 Q CA 1.582 57.523 55.803 0.230 0.000 0.838 29 Q CB -0.250 28.569 28.738 0.134 0.000 0.900 29 Q HN 0.598 nan 8.270 nan 0.000 0.436 30 A N 1.072 123.957 122.820 0.110 0.000 1.908 30 A HA -0.183 4.137 4.320 0.000 0.000 0.218 30 A C 2.305 179.923 177.584 0.057 0.000 1.181 30 A CA 1.833 53.914 52.037 0.075 0.000 0.627 30 A CB -1.069 17.959 19.000 0.047 0.000 0.818 30 A HN 0.574 nan 8.150 nan 0.000 0.445 31 A N -0.941 121.886 122.820 0.011 0.000 1.865 31 A HA -0.086 4.234 4.320 0.000 0.000 0.217 31 A C 2.010 179.557 177.584 -0.061 0.000 1.191 31 A CA 1.629 53.622 52.037 -0.074 0.000 0.623 31 A CB -0.899 17.989 19.000 -0.186 0.000 0.826 31 A HN 0.502 nan 8.150 nan 0.000 0.444 32 F N -0.019 119.935 119.950 0.007 0.000 2.091 32 F HA -0.227 4.300 4.527 0.000 0.000 0.299 32 F C 2.225 178.029 175.800 0.006 0.000 1.103 32 F CA 1.745 59.749 58.000 0.006 0.000 1.228 32 F CB -0.452 38.551 39.000 0.006 0.000 0.984 32 F HN 0.141 nan 8.300 nan 0.000 0.477 33 I N -0.063 120.633 120.570 0.210 0.000 2.091 33 I HA -0.383 3.788 4.170 0.000 0.000 0.239 33 I C 2.690 178.853 176.117 0.077 0.000 1.061 33 I CA 1.414 62.784 61.300 0.116 0.000 1.317 33 I CB -0.953 37.098 38.000 0.085 0.000 1.031 33 I HN 0.136 nan 8.210 nan 0.000 0.401 34 A N 0.503 123.357 122.820 0.056 0.000 1.865 34 A HA -0.262 4.058 4.320 0.000 0.000 0.217 34 A C 2.207 179.805 177.584 0.024 0.000 1.191 34 A CA 2.015 54.071 52.037 0.031 0.000 0.623 34 A CB -0.809 18.198 19.000 0.013 0.000 0.826 34 A HN 0.512 nan 8.150 nan 0.000 0.444 35 E N -0.544 119.666 120.200 0.017 0.000 2.267 35 E HA -0.217 4.133 4.350 0.000 0.000 0.197 35 E C 1.663 178.283 176.600 0.032 0.000 0.998 35 E CA 1.262 57.668 56.400 0.010 0.000 0.830 35 E CB -0.144 29.549 29.700 -0.012 0.000 0.751 35 E HN 0.761 nan 8.360 nan 0.000 0.491 36 Q N -1.067 118.766 119.800 0.054 0.000 2.282 36 Q HA 0.225 4.565 4.340 0.000 0.000 0.206 36 Q C 0.926 176.948 176.000 0.037 0.000 0.878 36 Q CA 0.083 55.917 55.803 0.052 0.000 0.944 36 Q CB 1.118 29.899 28.738 0.072 0.000 1.100 36 Q HN 0.117 nan 8.270 nan 0.000 0.509 37 A N -0.589 122.251 122.820 0.033 0.000 2.508 37 A HA 0.559 4.879 4.320 0.000 0.000 0.257 37 A C 1.107 178.704 177.584 0.021 0.000 1.226 37 A CA 0.455 52.508 52.037 0.028 0.000 0.947 37 A CB 0.553 19.573 19.000 0.033 0.000 1.079 37 A HN 0.313 nan 8.150 nan 0.000 0.531 38 G N -1.724 107.084 108.800 0.015 0.000 2.425 38 G HA2 0.257 4.217 3.960 0.000 0.000 0.177 38 G HA3 0.257 4.217 3.960 0.000 0.000 0.177 38 G C 0.392 175.289 174.900 -0.004 0.000 0.999 38 G CA -0.042 45.062 45.100 0.006 0.000 0.723 38 G HN 1.391 nan 8.290 nan 0.000 0.491 39 A N 0.695 123.513 122.820 -0.003 0.000 2.409 39 A HA 0.574 4.894 4.320 0.000 0.000 0.262 39 A C 0.775 178.349 177.584 -0.018 0.000 1.113 39 A CA 0.559 52.588 52.037 -0.013 0.000 0.790 39 A CB 0.316 19.309 19.000 -0.012 0.000 1.046 39 A HN 0.160 nan 8.150 nan 0.000 0.496 40 D N 1.408 121.793 120.400 -0.026 0.000 2.349 40 D HA 0.269 4.910 4.640 0.000 0.000 0.214 40 D C 0.714 177.002 176.300 -0.020 0.000 1.063 40 D CA 1.272 55.257 54.000 -0.025 0.000 0.847 40 D CB 0.762 41.541 40.800 -0.035 0.000 0.933 40 D HN 0.753 nan 8.370 nan 0.000 0.513 41 G N 0.239 109.027 108.800 -0.020 0.000 2.523 41 G HA2 0.431 4.391 3.960 0.000 0.000 0.291 41 G HA3 0.431 4.391 3.960 0.000 0.000 0.291 41 G C -1.814 173.075 174.900 -0.018 0.000 1.450 41 G CA -0.575 44.519 45.100 -0.009 0.000 0.790 41 G HN -0.086 nan 8.290 nan 0.000 0.496 42 I N 0.911 121.473 120.570 -0.014 0.000 2.498 42 I HA 0.496 4.667 4.170 0.000 0.000 0.290 42 I C -0.125 175.986 176.117 -0.010 0.000 1.032 42 I CA -0.558 60.726 61.300 -0.025 0.000 1.073 42 I CB 1.604 39.573 38.000 -0.051 0.000 1.251 42 I HN 0.373 nan 8.210 nan 0.000 0.426 43 T N 5.844 120.387 114.554 -0.019 0.000 2.824 43 T HA 0.704 5.054 4.350 0.000 0.000 0.280 43 T C -0.247 174.439 174.700 -0.025 0.000 0.995 43 T CA -0.546 61.544 62.100 -0.016 0.000 1.009 43 T CB 1.969 70.821 68.868 -0.026 0.000 0.955 43 T HN 0.456 nan 8.240 nan 0.000 0.452 44 V N 0.819 120.729 119.914 -0.007 0.000 2.733 44 V HA 0.519 4.639 4.120 0.000 0.000 0.306 44 V C -0.931 175.208 176.094 0.074 0.000 1.084 44 V CA -0.994 61.306 62.300 0.000 0.000 0.905 44 V CB 1.757 33.580 31.823 -0.001 0.000 1.010 44 V HN 1.056 nan 8.190 nan 0.000 0.424 45 H N 5.458 124.505 119.070 -0.039 0.000 2.581 45 H HA 0.511 5.067 4.556 0.000 0.000 0.308 45 H C -1.102 174.283 175.328 0.096 0.000 1.040 45 H CA -0.963 55.097 56.048 0.019 0.000 1.231 45 H CB 1.594 31.368 29.762 0.020 0.000 1.396 45 H HN 0.769 nan 8.280 nan 0.000 0.467 46 L N 7.339 128.712 121.223 0.250 0.000 2.282 46 L HA 0.312 4.652 4.340 0.000 0.000 0.287 46 L C -0.180 176.708 176.870 0.030 0.000 1.075 46 L CA -0.129 54.765 54.840 0.091 0.000 0.839 46 L CB 0.041 42.142 42.059 0.071 0.000 1.219 46 L HN 0.801 nan 8.230 nan 0.000 0.434 47 R N 2.465 122.850 120.500 -0.192 0.000 2.560 47 R HA 0.062 4.402 4.340 0.000 0.000 0.270 47 R C 0.946 177.178 176.300 -0.115 0.000 1.074 47 R CA -0.345 55.611 56.100 -0.240 0.000 1.140 47 R CB 1.092 31.126 30.300 -0.444 0.000 1.073 47 R HN 0.584 nan 8.270 nan 0.000 0.527 48 E N 1.255 121.411 120.200 -0.074 0.000 2.077 48 E HA -0.232 4.118 4.350 0.000 0.000 0.193 48 E C 0.619 177.178 176.600 -0.068 0.000 0.989 48 E CA 1.985 58.356 56.400 -0.049 0.000 0.800 48 E CB 0.093 29.774 29.700 -0.030 0.000 0.746 48 E HN 0.686 nan 8.360 nan 0.000 0.452 49 D N -0.469 119.871 120.400 -0.099 0.000 2.363 49 D HA -0.111 4.529 4.640 0.000 0.000 0.226 49 D C -0.048 176.181 176.300 -0.119 0.000 1.020 49 D CA 0.048 53.988 54.000 -0.099 0.000 0.892 49 D CB 0.046 40.784 40.800 -0.104 0.000 0.900 49 D HN -0.005 nan 8.370 nan 0.000 0.531 50 R N -0.033 120.382 120.500 -0.142 0.000 3.405 50 R HA -0.262 4.078 4.340 0.000 0.000 0.258 50 R C 1.164 177.361 176.300 -0.172 0.000 1.030 50 R CA 0.804 56.824 56.100 -0.134 0.000 0.691 50 R CB -2.727 27.530 30.300 -0.072 0.000 1.093 50 R HN 0.530 nan 8.270 nan 0.000 0.448 51 R N 0.795 121.115 120.500 -0.301 0.000 2.094 51 R HA -0.240 4.101 4.340 0.000 0.000 0.239 51 R C 1.641 177.817 176.300 -0.207 0.000 1.137 51 R CA 2.629 58.545 56.100 -0.307 0.000 0.943 51 R CB 0.005 30.022 30.300 -0.471 0.000 0.850 51 R HN 0.721 nan 8.270 nan 0.000 0.433 52 H N -1.535 117.484 119.070 -0.085 0.000 2.534 52 H HA 0.312 4.868 4.556 0.000 0.000 0.201 52 H C 0.485 175.775 175.328 -0.063 0.000 1.042 52 H CA -0.617 55.392 56.048 -0.066 0.000 1.315 52 H CB -0.463 29.253 29.762 -0.077 0.000 1.268 52 H HN -0.087 nan 8.280 nan 0.000 0.474 53 I N 3.812 124.621 120.570 0.398 0.000 2.710 53 I HA 0.104 4.274 4.170 0.000 0.000 0.286 53 I C 0.739 176.897 176.117 0.069 0.000 1.181 53 I CA 0.575 61.964 61.300 0.149 0.000 1.430 53 I CB 0.395 38.465 38.000 0.118 0.000 1.367 53 I HN 0.724 nan 8.210 nan 0.000 0.577 54 T N 0.913 115.486 114.554 0.032 0.000 2.927 54 T HA 0.380 4.730 4.350 0.000 0.000 0.286 54 T C 0.673 175.379 174.700 0.009 0.000 1.040 54 T CA -0.704 61.402 62.100 0.009 0.000 1.010 54 T CB 1.401 70.271 68.868 0.003 0.000 1.177 54 T HN 0.464 nan 8.240 nan 0.000 0.546 55 D N -0.393 120.009 120.400 0.003 0.000 2.144 55 D HA -0.068 4.572 4.640 0.000 0.000 0.199 55 D C 2.141 178.444 176.300 0.005 0.000 0.984 55 D CA 0.698 54.701 54.000 0.004 0.000 0.834 55 D CB -0.011 40.789 40.800 0.000 0.000 0.955 55 D HN 0.457 nan 8.370 nan 0.000 0.465 56 R N 0.905 121.408 120.500 0.005 0.000 2.083 56 R HA -0.170 4.170 4.340 0.000 0.000 0.237 56 R C 1.124 177.429 176.300 0.009 0.000 1.137 56 R CA 1.509 57.613 56.100 0.007 0.000 0.951 56 R CB -0.199 30.105 30.300 0.007 0.000 0.851 56 R HN 0.177 nan 8.270 nan 0.000 0.434 57 D N 0.045 120.451 120.400 0.009 0.000 2.092 57 D HA -0.147 4.493 4.640 0.000 0.000 0.193 57 D C 2.017 178.319 176.300 0.003 0.000 0.994 57 D CA 1.435 55.440 54.000 0.009 0.000 0.828 57 D CB -0.328 40.479 40.800 0.011 0.000 0.963 57 D HN 0.094 nan 8.370 nan 0.000 0.450 58 V N 1.114 121.032 119.914 0.006 0.000 2.287 58 V HA -0.253 3.867 4.120 0.000 0.000 0.248 58 V C 2.603 178.697 176.094 -0.000 0.000 1.053 58 V CA 1.920 64.222 62.300 0.004 0.000 1.027 58 V CB -0.543 31.286 31.823 0.010 0.000 0.646 58 V HN 0.150 nan 8.190 nan 0.000 0.447 59 R N 0.109 120.610 120.500 0.003 0.000 2.091 59 R HA -0.152 4.188 4.340 0.000 0.000 0.238 59 R C 2.197 178.499 176.300 0.003 0.000 1.136 59 R CA 2.041 58.142 56.100 0.003 0.000 0.959 59 R CB -0.309 29.994 30.300 0.005 0.000 0.856 59 R HN 0.504 nan 8.270 nan 0.000 0.437 60 I N 0.343 120.916 120.570 0.005 0.000 2.333 60 I HA -0.204 3.966 4.170 0.000 0.000 0.246 60 I C 1.872 177.986 176.117 -0.006 0.000 1.106 60 I CA 0.329 61.635 61.300 0.010 0.000 1.411 60 I CB -0.199 37.814 38.000 0.022 0.000 1.082 60 I HN 0.182 nan 8.210 nan 0.000 0.420 61 L N 0.834 122.044 121.223 -0.021 0.000 2.127 61 L HA -0.194 4.146 4.340 0.000 0.000 0.211 61 L C 2.538 179.373 176.870 -0.059 0.000 1.089 61 L CA 1.642 56.447 54.840 -0.058 0.000 0.757 61 L CB -1.346 40.679 42.059 -0.056 0.000 0.899 61 L HN 0.207 nan 8.230 nan 0.000 0.434 62 R N -0.244 120.237 120.500 -0.031 0.000 2.193 62 R HA -0.137 4.203 4.340 0.000 0.000 0.229 62 R C 2.084 178.370 176.300 -0.024 0.000 1.110 62 R CA 1.283 57.367 56.100 -0.026 0.000 0.988 62 R CB -0.090 30.202 30.300 -0.013 0.000 0.871 62 R HN 0.493 nan 8.270 nan 0.000 0.458 63 Q N -1.884 117.906 119.800 -0.017 0.000 2.391 63 Q HA 0.045 4.385 4.340 0.000 0.000 0.211 63 Q C 1.163 177.164 176.000 0.000 0.000 0.908 63 Q CA 1.354 57.156 55.803 -0.002 0.000 0.920 63 Q CB 0.853 29.599 28.738 0.014 0.000 1.056 63 Q HN 0.506 nan 8.270 nan 0.000 0.523 64 T N -2.500 112.032 114.554 -0.036 0.000 2.990 64 T HA 0.246 4.596 4.350 0.000 0.000 0.249 64 T C 0.752 175.295 174.700 -0.261 0.000 1.039 64 T CA -0.322 61.737 62.100 -0.067 0.000 1.036 64 T CB 0.053 68.895 68.868 -0.042 0.000 0.994 64 T HN -0.033 nan 8.240 nan 0.000 0.489 65 L N 2.418 123.499 121.223 -0.236 0.000 2.525 65 L HA 0.183 4.523 4.340 0.000 0.000 0.278 65 L C 1.412 178.190 176.870 -0.153 0.000 1.218 65 L CA 0.184 54.873 54.840 -0.251 0.000 0.878 65 L CB 0.475 42.440 42.059 -0.156 0.000 1.127 65 L HN 0.186 nan 8.230 nan 0.000 0.492 66 D N -0.297 120.017 120.400 -0.142 0.000 2.366 66 D HA -0.017 4.623 4.640 0.000 0.000 0.205 66 D C 0.783 177.053 176.300 -0.051 0.000 1.022 66 D CA 0.426 54.396 54.000 -0.050 0.000 0.868 66 D CB 0.492 41.294 40.800 0.003 0.000 0.953 66 D HN 0.691 nan 8.370 nan 0.000 0.514 67 T N -2.730 111.780 114.554 -0.074 0.000 2.870 67 T HA 0.551 4.902 4.350 0.000 0.000 0.277 67 T C 0.118 174.762 174.700 -0.093 0.000 1.000 67 T CA -0.964 61.091 62.100 -0.074 0.000 0.982 67 T CB 1.079 69.911 68.868 -0.059 0.000 1.249 67 T HN -0.154 nan 8.240 nan 0.000 0.589 68 R N 0.451 120.872 120.500 -0.132 0.000 2.537 68 R HA 0.361 4.701 4.340 0.000 0.000 0.280 68 R C 0.175 176.465 176.300 -0.017 0.000 1.058 68 R CA -0.234 55.763 56.100 -0.171 0.000 1.057 68 R CB 0.260 30.300 30.300 -0.434 0.000 0.973 68 R HN 0.640 nan 8.270 nan 0.000 0.438 69 M N 2.498 122.110 119.600 0.019 0.000 2.233 69 M HA 0.207 4.687 4.480 0.000 0.000 0.355 69 M C -0.832 175.549 176.300 0.135 0.000 1.191 69 M CA -0.454 54.876 55.300 0.050 0.000 1.101 69 M CB 1.110 33.721 32.600 0.017 0.000 1.592 69 M HN 0.441 nan 8.290 nan 0.000 0.461 70 N N 5.322 124.095 118.700 0.121 0.000 2.524 70 N HA 0.339 5.079 4.740 0.000 0.000 0.261 70 N C -2.001 173.544 175.510 0.058 0.000 0.998 70 N CA -0.434 52.700 53.050 0.140 0.000 0.915 70 N CB 1.143 39.681 38.487 0.086 0.000 1.187 70 N HN 0.842 nan 8.380 nan 0.000 0.507 71 L N 2.358 123.615 121.223 0.056 0.000 2.260 71 L HA 0.385 4.726 4.340 0.000 0.000 0.289 71 L C 0.003 176.875 176.870 0.003 0.000 1.057 71 L CA -0.446 54.413 54.840 0.031 0.000 0.811 71 L CB 0.658 42.735 42.059 0.031 0.000 1.184 71 L HN 0.587 nan 8.230 nan 0.000 0.429 72 E N 6.383 126.572 120.200 -0.017 0.000 2.227 72 E HA 0.519 4.869 4.350 0.000 0.000 0.282 72 E C -0.698 175.846 176.600 -0.093 0.000 1.015 72 E CA -0.370 55.945 56.400 -0.143 0.000 0.823 72 E CB 1.116 30.660 29.700 -0.260 0.000 1.081 72 E HN 0.571 nan 8.360 nan 0.000 0.396 73 M N 1.148 120.664 119.600 -0.140 0.000 2.643 73 M HA 0.634 5.114 4.480 0.000 0.000 0.276 73 M C -1.547 174.732 176.300 -0.035 0.000 1.200 73 M CA -1.039 54.257 55.300 -0.008 0.000 0.863 73 M CB 1.327 33.949 32.600 0.036 0.000 1.711 73 M HN 0.365 nan 8.290 nan 0.000 0.492 74 A N 1.292 124.131 122.820 0.030 0.000 2.322 74 A HA 0.630 4.950 4.320 0.000 0.000 0.269 74 A C -0.086 177.506 177.584 0.012 0.000 1.094 74 A CA -0.677 51.370 52.037 0.016 0.000 0.807 74 A CB 0.616 19.639 19.000 0.039 0.000 1.047 74 A HN 0.739 nan 8.150 nan 0.000 0.487 75 V N 2.961 122.881 119.914 0.009 0.000 2.287 75 V HA 0.352 4.472 4.120 0.000 0.000 0.246 75 V C 0.647 176.748 176.094 0.011 0.000 1.165 75 V CA 0.701 63.007 62.300 0.011 0.000 1.088 75 V CB -0.989 30.841 31.823 0.013 0.000 1.242 75 V HN 1.053 nan 8.190 nan 0.000 0.497 76 T N -0.389 114.172 114.554 0.011 0.000 2.883 76 T HA 0.475 4.825 4.350 0.000 0.000 0.296 76 T C 0.634 175.339 174.700 0.007 0.000 1.117 76 T CA -0.535 61.570 62.100 0.009 0.000 1.006 76 T CB 2.336 71.209 68.868 0.009 0.000 1.191 76 T HN 0.300 nan 8.240 nan 0.000 0.508 77 E N 0.770 120.973 120.200 0.005 0.000 2.077 77 E HA -0.184 4.166 4.350 0.000 0.000 0.193 77 E C 1.807 178.409 176.600 0.004 0.000 0.989 77 E CA 2.070 58.473 56.400 0.004 0.000 0.800 77 E CB -0.284 29.418 29.700 0.003 0.000 0.746 77 E HN 0.818 nan 8.360 nan 0.000 0.452 78 E N -0.744 119.458 120.200 0.004 0.000 2.070 78 E HA -0.260 4.090 4.350 0.000 0.000 0.197 78 E C 1.875 178.478 176.600 0.005 0.000 1.004 78 E CA 1.666 58.068 56.400 0.003 0.000 0.805 78 E CB -0.146 29.555 29.700 0.002 0.000 0.744 78 E HN 0.270 nan 8.360 nan 0.000 0.451 79 M N 0.478 120.083 119.600 0.009 0.000 2.156 79 M HA -0.036 4.444 4.480 0.000 0.000 0.264 79 M C 2.141 178.447 176.300 0.010 0.000 1.067 79 M CA 1.174 56.481 55.300 0.013 0.000 1.131 79 M CB -0.289 32.323 32.600 0.019 0.000 1.368 79 M HN 0.162 nan 8.290 nan 0.000 0.416 80 L N -1.004 120.223 121.223 0.008 0.000 2.042 80 L HA -0.213 4.127 4.340 0.000 0.000 0.210 80 L C 2.476 179.348 176.870 0.003 0.000 1.076 80 L CA 1.284 56.128 54.840 0.006 0.000 0.749 80 L CB -1.141 40.921 42.059 0.005 0.000 0.893 80 L HN 0.328 nan 8.230 nan 0.000 0.432 81 A N 0.296 123.117 122.820 0.003 0.000 1.877 81 A HA -0.193 4.127 4.320 0.000 0.000 0.216 81 A C 2.177 179.761 177.584 0.001 0.000 1.186 81 A CA 1.489 53.527 52.037 0.001 0.000 0.620 81 A CB -0.532 18.468 19.000 0.001 0.000 0.822 81 A HN 0.274 nan 8.150 nan 0.000 0.443 82 I N 0.013 120.585 120.570 0.003 0.000 2.226 82 I HA -0.251 3.920 4.170 0.000 0.000 0.245 82 I C 2.918 179.037 176.117 0.003 0.000 1.100 82 I CA 1.470 62.772 61.300 0.004 0.000 1.374 82 I CB -1.621 36.384 38.000 0.008 0.000 1.057 82 I HN 0.377 nan 8.210 nan 0.000 0.413 83 A N 0.577 123.399 122.820 0.004 0.000 1.877 83 A HA -0.131 4.189 4.320 0.000 0.000 0.216 83 A C 2.531 180.112 177.584 -0.006 0.000 1.186 83 A CA 1.700 53.738 52.037 0.002 0.000 0.620 83 A CB -0.954 18.048 19.000 0.005 0.000 0.822 83 A HN 0.236 nan 8.150 nan 0.000 0.443 84 V N 0.277 120.187 119.914 -0.006 0.000 2.343 84 V HA -0.241 3.879 4.120 0.000 0.000 0.247 84 V C 2.526 178.613 176.094 -0.012 0.000 1.051 84 V CA 2.165 64.458 62.300 -0.011 0.000 1.036 84 V CB -0.717 31.101 31.823 -0.009 0.000 0.654 84 V HN 0.555 nan 8.190 nan 0.000 0.451 85 E N -0.042 120.153 120.200 -0.008 0.000 2.072 85 E HA -0.162 4.188 4.350 0.000 0.000 0.191 85 E C 2.340 178.934 176.600 -0.009 0.000 0.985 85 E CA 1.809 58.204 56.400 -0.008 0.000 0.801 85 E CB -0.279 29.418 29.700 -0.004 0.000 0.750 85 E HN 0.567 nan 8.360 nan 0.000 0.452 86 T N 0.419 114.968 114.554 -0.007 0.000 2.904 86 T HA -0.093 4.257 4.350 0.000 0.000 0.267 86 T C 0.683 175.375 174.700 -0.014 0.000 1.059 86 T CA 0.696 62.792 62.100 -0.008 0.000 1.137 86 T CB -0.024 68.843 68.868 -0.002 0.000 0.879 86 T HN 0.049 nan 8.240 nan 0.000 0.467 87 K N 0.979 121.367 120.400 -0.021 0.000 3.148 87 K HA -0.115 4.205 4.320 0.000 0.000 0.267 87 K C -2.668 173.907 176.600 -0.041 0.000 0.996 87 K CA 0.195 56.460 56.287 -0.036 0.000 0.737 87 K CB -0.885 31.592 32.500 -0.038 0.000 1.308 87 K HN 0.361 nan 8.250 nan 0.000 0.470 88 P HA -0.044 nan 4.420 nan 0.000 0.272 88 P C 0.374 177.641 177.300 -0.054 0.000 1.230 88 P CA 0.026 63.118 63.100 -0.013 0.000 0.788 88 P CB 0.881 32.590 31.700 0.014 0.000 0.949 89 H N 1.093 120.060 119.070 -0.171 0.000 2.353 89 H HA 0.059 4.615 4.556 0.000 0.000 0.300 89 H C 0.087 175.101 175.328 -0.524 0.000 1.090 89 H CA 1.533 57.352 56.048 -0.381 0.000 1.327 89 H CB -0.093 29.379 29.762 -0.485 0.000 1.383 89 H HN 0.308 nan 8.280 nan 0.000 0.508 90 F N -1.375 118.618 119.950 0.072 0.000 2.577 90 F HA 0.420 4.947 4.527 0.000 0.000 0.318 90 F C -0.793 174.981 175.800 -0.045 0.000 1.065 90 F CA -1.088 56.894 58.000 -0.029 0.000 0.929 90 F CB 1.818 40.775 39.000 -0.072 0.000 1.237 90 F HN -0.057 nan 8.300 nan 0.000 0.468 91 C N 2.543 121.947 119.300 0.173 0.000 2.481 91 C HA 0.659 5.119 4.460 0.000 0.000 0.324 91 C C -0.969 174.043 174.990 0.035 0.000 1.170 91 C CA -0.941 58.120 59.018 0.071 0.000 1.361 91 C CB 0.187 27.954 27.740 0.045 0.000 1.977 91 C HN 0.954 nan 8.230 nan 0.000 0.459 92 C N 7.908 127.204 119.300 -0.007 0.000 2.301 92 C HA 0.643 5.103 4.460 0.000 0.000 0.323 92 C C -0.344 174.615 174.990 -0.052 0.000 1.265 92 C CA -0.595 58.408 59.018 -0.025 0.000 1.503 92 C CB -0.724 26.985 27.740 -0.051 0.000 2.195 92 C HN 0.885 nan 8.230 nan 0.000 0.477 93 L N 7.262 128.479 121.223 -0.010 0.000 2.319 93 L HA 0.649 4.989 4.340 0.000 0.000 0.280 93 L C 0.228 177.081 176.870 -0.027 0.000 1.099 93 L CA -0.043 54.785 54.840 -0.020 0.000 0.828 93 L CB 0.952 43.020 42.059 0.015 0.000 1.150 93 L HN 0.659 nan 8.230 nan 0.000 0.442 94 V N 1.625 121.476 119.914 -0.105 0.000 3.078 94 V HA 0.698 4.818 4.120 0.000 0.000 0.311 94 V C -2.816 173.225 176.094 -0.087 0.000 1.138 94 V CA -2.450 59.758 62.300 -0.154 0.000 1.007 94 V CB 1.996 33.545 31.823 -0.456 0.000 1.045 94 V HN 0.449 nan 8.190 nan 0.000 0.432 95 P HA 0.515 nan 4.420 nan 0.000 0.282 95 P C -1.057 176.239 177.300 -0.007 0.000 1.249 95 P CA -0.095 63.001 63.100 -0.007 0.000 0.806 95 P CB 0.631 32.346 31.700 0.024 0.000 0.984 96 E N 1.558 121.768 120.200 0.017 0.000 2.255 96 E HA 0.179 4.529 4.350 0.000 0.000 0.256 96 E C -1.054 175.554 176.600 0.014 0.000 0.887 96 E CA -0.901 55.516 56.400 0.027 0.000 0.782 96 E CB 0.703 30.429 29.700 0.043 0.000 1.214 96 E HN 0.184 nan 8.360 nan 0.000 0.417 97 K N 3.647 124.054 120.400 0.011 0.000 5.760 97 K HA -0.228 4.092 4.320 0.000 0.000 0.466 97 K C -0.398 176.210 176.600 0.013 0.000 1.122 97 K CA 0.236 56.529 56.287 0.009 0.000 1.299 97 K CB -0.551 31.948 32.500 -0.001 0.000 1.874 97 K HN 0.823 nan 8.250 nan 0.000 0.355 98 R N 1.411 121.923 120.500 0.020 0.000 2.727 98 R HA -0.272 4.068 4.340 0.000 0.000 0.224 98 R C 1.155 177.465 176.300 0.018 0.000 0.789 98 R CA 1.416 57.529 56.100 0.022 0.000 0.532 98 R CB -0.555 29.757 30.300 0.020 0.000 1.130 98 R HN 0.809 nan 8.270 nan 0.000 0.511 99 Q N 0.335 120.147 119.800 0.019 0.000 2.392 99 Q HA 0.005 4.345 4.340 0.000 0.000 0.219 99 Q C 0.106 176.117 176.000 0.019 0.000 0.895 99 Q CA 0.978 56.791 55.803 0.016 0.000 0.929 99 Q CB 0.659 29.406 28.738 0.014 0.000 1.077 99 Q HN 0.597 nan 8.270 nan 0.000 0.532 100 E N -0.053 120.162 120.200 0.025 0.000 2.432 100 E HA 0.087 4.437 4.350 0.000 0.000 0.241 100 E C -2.027 174.597 176.600 0.039 0.000 1.072 100 E CA -0.116 56.301 56.400 0.029 0.000 0.835 100 E CB 0.092 29.808 29.700 0.026 0.000 1.026 100 E HN 0.054 nan 8.360 nan 0.000 0.426 101 V N 1.455 121.395 119.914 0.043 0.000 2.667 101 V HA 0.695 4.815 4.120 0.000 0.000 0.308 101 V C 0.289 176.418 176.094 0.058 0.000 1.048 101 V CA 0.432 62.768 62.300 0.059 0.000 0.928 101 V CB 1.849 33.709 31.823 0.062 0.000 1.004 101 V HN 0.470 nan 8.190 nan 0.000 0.444 102 T N 1.755 116.352 114.554 0.070 0.000 2.824 102 T HA 0.230 4.580 4.350 0.000 0.000 0.277 102 T C 1.155 175.893 174.700 0.062 0.000 0.975 102 T CA 0.451 62.585 62.100 0.058 0.000 0.966 102 T CB 1.056 69.956 68.868 0.054 0.000 1.054 102 T HN 0.721 nan 8.240 nan 0.000 0.533 103 T N 0.252 114.834 114.554 0.045 0.000 2.635 103 T HA -0.165 4.185 4.350 0.000 0.000 0.267 103 T C 1.728 176.460 174.700 0.053 0.000 1.040 103 T CA 2.063 64.188 62.100 0.042 0.000 1.156 103 T CB -0.535 68.349 68.868 0.026 0.000 0.863 103 T HN 0.836 nan 8.240 nan 0.000 0.430 104 E N -0.203 120.026 120.200 0.048 0.000 2.110 104 E HA -0.066 4.284 4.350 0.000 0.000 0.193 104 E C 1.590 178.272 176.600 0.137 0.000 0.988 104 E CA 0.993 57.416 56.400 0.039 0.000 0.804 104 E CB -0.084 29.609 29.700 -0.012 0.000 0.745 104 E HN 0.601 nan 8.360 nan 0.000 0.458 105 G N -0.696 108.229 108.800 0.209 0.000 2.425 105 G HA2 -0.138 3.822 3.960 0.000 0.000 0.177 105 G HA3 -0.138 3.822 3.960 0.000 0.000 0.177 105 G C 0.368 175.474 174.900 0.344 0.000 0.999 105 G CA -0.141 45.144 45.100 0.308 0.000 0.723 105 G HN 0.541 nan 8.290 nan 0.000 0.491 106 G N -0.279 108.699 108.800 0.297 0.000 2.616 106 G HA2 0.533 4.493 3.960 0.000 0.000 0.268 106 G HA3 0.533 4.493 3.960 0.000 0.000 0.268 106 G C 0.251 175.253 174.900 0.170 0.000 1.213 106 G CA -0.454 44.761 45.100 0.193 0.000 0.926 106 G HN 0.650 nan 8.290 nan 0.000 0.523 107 L N 0.151 121.476 121.223 0.171 0.000 2.397 107 L HA 0.146 4.486 4.340 0.000 0.000 0.271 107 L C -0.203 176.708 176.870 0.070 0.000 1.148 107 L CA -0.525 54.385 54.840 0.117 0.000 0.825 107 L CB 1.065 43.194 42.059 0.117 0.000 1.117 107 L HN 0.439 nan 8.230 nan 0.000 0.456 108 D N 3.559 123.992 120.400 0.055 0.000 2.453 108 D HA 0.111 4.751 4.640 0.000 0.000 0.223 108 D C 0.686 177.007 176.300 0.035 0.000 1.183 108 D CA -0.216 53.808 54.000 0.041 0.000 0.933 108 D CB 1.080 41.901 40.800 0.035 0.000 1.038 108 D HN 0.265 nan 8.370 nan 0.000 0.513 109 V N 3.666 123.600 119.914 0.033 0.000 2.535 109 V HA -0.051 4.070 4.120 0.000 0.000 0.246 109 V C 2.449 178.558 176.094 0.025 0.000 1.045 109 V CA 1.387 63.705 62.300 0.029 0.000 1.058 109 V CB -0.535 31.306 31.823 0.029 0.000 0.689 109 V HN 0.603 nan 8.190 nan 0.000 0.461 110 A N 0.915 123.751 122.820 0.026 0.000 1.883 110 A HA -0.116 4.204 4.320 0.000 0.000 0.217 110 A C 2.085 179.681 177.584 0.020 0.000 1.186 110 A CA 2.012 54.063 52.037 0.023 0.000 0.624 110 A CB -0.973 18.042 19.000 0.024 0.000 0.822 110 A HN 0.582 nan 8.150 nan 0.000 0.444 111 G N -2.111 106.701 108.800 0.020 0.000 3.518 111 G HA2 0.389 4.349 3.960 0.000 0.000 0.273 111 G HA3 0.389 4.349 3.960 0.000 0.000 0.273 111 G C 0.391 175.301 174.900 0.017 0.000 1.199 111 G CA 0.481 45.592 45.100 0.017 0.000 0.899 111 G HN 0.463 nan 8.290 nan 0.000 0.533 112 Q N -0.342 119.469 119.800 0.018 0.000 2.330 112 Q HA 0.176 4.516 4.340 0.000 0.000 0.290 112 Q C 1.770 177.780 176.000 0.016 0.000 0.805 112 Q CA -0.432 55.381 55.803 0.017 0.000 1.054 112 Q CB 0.137 28.886 28.738 0.019 0.000 1.367 112 Q HN 0.299 nan 8.270 nan 0.000 0.387 113 R N -0.138 120.371 120.500 0.015 0.000 2.091 113 R HA -0.143 4.197 4.340 0.000 0.000 0.238 113 R C 0.593 176.900 176.300 0.012 0.000 1.136 113 R CA 1.652 57.760 56.100 0.014 0.000 0.959 113 R CB -0.031 30.276 30.300 0.013 0.000 0.856 113 R HN 0.396 nan 8.270 nan 0.000 0.437 114 D N 0.839 121.245 120.400 0.011 0.000 2.097 114 D HA -0.165 4.475 4.640 0.000 0.000 0.195 114 D C 1.827 178.133 176.300 0.010 0.000 0.989 114 D CA 1.122 55.127 54.000 0.009 0.000 0.827 114 D CB -0.156 40.649 40.800 0.008 0.000 0.966 114 D HN 0.239 nan 8.370 nan 0.000 0.456 115 K N 0.134 120.540 120.400 0.011 0.000 2.097 115 K HA -0.123 4.198 4.320 0.000 0.000 0.206 115 K C 1.959 178.566 176.600 0.013 0.000 1.049 115 K CA 0.924 57.218 56.287 0.011 0.000 0.933 115 K CB 0.071 32.578 32.500 0.012 0.000 0.717 115 K HN -0.057 nan 8.250 nan 0.000 0.442 116 M N 0.799 120.408 119.600 0.015 0.000 2.200 116 M HA -0.073 4.407 4.480 0.000 0.000 0.265 116 M C 2.204 178.514 176.300 0.015 0.000 1.066 116 M CA 1.306 56.616 55.300 0.017 0.000 1.127 116 M CB -1.035 31.578 32.600 0.021 0.000 1.379 116 M HN 0.235 nan 8.290 nan 0.000 0.420 117 R N 0.739 121.247 120.500 0.013 0.000 2.083 117 R HA -0.192 4.148 4.340 0.000 0.000 0.237 117 R C 1.488 177.794 176.300 0.009 0.000 1.137 117 R CA 2.040 58.146 56.100 0.010 0.000 0.951 117 R CB -0.167 30.138 30.300 0.008 0.000 0.851 117 R HN 0.257 nan 8.270 nan 0.000 0.434 118 D N 0.245 120.650 120.400 0.008 0.000 2.117 118 D HA -0.138 4.503 4.640 0.000 0.000 0.197 118 D C 1.742 178.047 176.300 0.008 0.000 0.987 118 D CA 1.613 55.617 54.000 0.007 0.000 0.829 118 D CB -0.314 40.490 40.800 0.006 0.000 0.961 118 D HN 0.412 nan 8.370 nan 0.000 0.460 119 A N 0.254 123.080 122.820 0.010 0.000 1.873 119 A HA -0.162 4.158 4.320 0.000 0.000 0.215 119 A C 2.522 180.115 177.584 0.014 0.000 1.186 119 A CA 1.252 53.296 52.037 0.012 0.000 0.616 119 A CB -0.952 18.056 19.000 0.014 0.000 0.823 119 A HN 0.352 nan 8.150 nan 0.000 0.442 120 C N -0.671 118.639 119.300 0.017 0.000 2.425 120 C HA -0.069 4.391 4.460 0.000 0.000 0.277 120 C C 2.718 177.717 174.990 0.015 0.000 1.280 120 C CA 1.450 60.481 59.018 0.022 0.000 1.744 120 C CB -0.965 26.790 27.740 0.025 0.000 1.989 120 C HN 0.748 nan 8.230 nan 0.000 0.491 121 K N 0.772 121.178 120.400 0.010 0.000 2.062 121 K HA -0.139 4.181 4.320 0.000 0.000 0.205 121 K C 2.293 178.894 176.600 0.002 0.000 1.051 121 K CA 1.152 57.442 56.287 0.005 0.000 0.941 121 K CB -0.204 32.298 32.500 0.003 0.000 0.719 121 K HN 0.201 nan 8.250 nan 0.000 0.440 122 R N 1.107 121.608 120.500 0.003 0.000 2.096 122 R HA -0.097 4.243 4.340 0.000 0.000 0.240 122 R C 2.025 178.324 176.300 -0.002 0.000 1.139 122 R CA 1.769 57.869 56.100 0.000 0.000 0.952 122 R CB -0.598 29.703 30.300 0.002 0.000 0.854 122 R HN 0.302 nan 8.270 nan 0.000 0.436 123 L N -0.657 120.567 121.223 0.001 0.000 2.131 123 L HA 0.093 4.433 4.340 0.000 0.000 0.206 123 L C 2.507 179.372 176.870 -0.009 0.000 1.087 123 L CA 0.970 55.808 54.840 -0.002 0.000 0.767 123 L CB -0.576 41.487 42.059 0.007 0.000 0.917 123 L HN 0.314 nan 8.230 nan 0.000 0.441 124 A N 0.018 122.837 122.820 -0.002 0.000 1.933 124 A HA -0.217 4.103 4.320 0.000 0.000 0.218 124 A C 1.830 179.404 177.584 -0.018 0.000 1.175 124 A CA 1.883 53.916 52.037 -0.006 0.000 0.628 124 A CB -0.460 18.543 19.000 0.005 0.000 0.814 124 A HN 0.327 nan 8.150 nan 0.000 0.444 125 D N -0.051 120.341 120.400 -0.014 0.000 2.264 125 D HA 0.048 4.688 4.640 0.000 0.000 0.208 125 D C 1.645 177.930 176.300 -0.024 0.000 0.966 125 D CA 1.191 55.181 54.000 -0.017 0.000 0.864 125 D CB -0.174 40.619 40.800 -0.012 0.000 0.933 125 D HN 0.444 nan 8.370 nan 0.000 0.499 126 A N -0.421 122.383 122.820 -0.028 0.000 2.337 126 A HA 0.473 4.793 4.320 0.000 0.000 0.227 126 A C 1.660 179.211 177.584 -0.055 0.000 1.259 126 A CA 0.663 52.679 52.037 -0.035 0.000 0.870 126 A CB -0.249 18.734 19.000 -0.029 0.000 0.927 126 A HN 0.178 nan 8.150 nan 0.000 0.497 127 G N -0.512 108.251 108.800 -0.062 0.000 2.143 127 G HA2 -0.199 3.761 3.960 0.000 0.000 0.248 127 G HA3 -0.199 3.761 3.960 0.000 0.000 0.248 127 G C -0.041 174.773 174.900 -0.143 0.000 0.991 127 G CA 0.318 45.360 45.100 -0.097 0.000 0.689 127 G HN 0.356 nan 8.290 nan 0.000 0.522 128 I N 0.502 121.011 120.570 -0.103 0.000 2.396 128 I HA 0.314 4.484 4.170 0.000 0.000 0.292 128 I C 0.678 176.761 176.117 -0.057 0.000 0.999 128 I CA -0.676 60.559 61.300 -0.109 0.000 1.310 128 I CB 1.222 39.194 38.000 -0.048 0.000 1.404 128 I HN 0.180 nan 8.210 nan 0.000 0.496 129 Q N 4.314 124.083 119.800 -0.051 0.000 2.322 129 Q HA 0.423 4.763 4.340 0.000 0.000 0.256 129 Q C -0.755 175.350 176.000 0.175 0.000 0.960 129 Q CA -0.504 55.364 55.803 0.108 0.000 0.934 129 Q CB 2.065 30.926 28.738 0.205 0.000 1.200 129 Q HN 0.383 nan 8.270 nan 0.000 0.435 130 V N 2.148 122.152 119.914 0.151 0.000 2.465 130 V HA 0.303 4.423 4.120 0.000 0.000 0.279 130 V C 0.048 176.236 176.094 0.157 0.000 1.045 130 V CA -0.261 62.112 62.300 0.122 0.000 0.938 130 V CB 1.612 33.485 31.823 0.083 0.000 0.986 130 V HN 0.702 nan 8.190 nan 0.000 0.467 131 S N 5.186 120.947 115.700 0.101 0.000 2.503 131 S HA 0.760 5.230 4.470 0.000 0.000 0.301 131 S C -0.985 173.672 174.600 0.094 0.000 1.087 131 S CA -0.685 57.589 58.200 0.124 0.000 1.042 131 S CB 0.989 64.214 63.200 0.042 0.000 1.043 131 S HN 0.555 nan 8.310 nan 0.000 0.489 132 L N 4.254 125.538 121.223 0.101 0.000 2.305 132 L HA 0.519 4.859 4.340 0.000 0.000 0.284 132 L C -0.777 176.160 176.870 0.111 0.000 1.013 132 L CA -0.750 54.144 54.840 0.091 0.000 0.819 132 L CB 1.335 43.431 42.059 0.062 0.000 1.227 132 L HN 0.709 nan 8.230 nan 0.000 0.417 133 F N 6.902 126.833 119.950 -0.031 0.000 2.405 133 F HA 0.416 4.943 4.527 0.000 0.000 0.358 133 F C 0.019 175.801 175.800 -0.029 0.000 1.151 133 F CA -0.618 57.352 58.000 -0.050 0.000 1.161 133 F CB 0.204 39.134 39.000 -0.116 0.000 1.245 133 F HN 0.252 nan 8.300 nan 0.000 0.545 134 I N 2.432 122.807 120.570 -0.325 0.000 3.145 134 I HA 0.538 4.708 4.170 0.000 0.000 0.313 134 I C -0.744 175.210 176.117 -0.273 0.000 1.122 134 I CA -0.993 60.178 61.300 -0.215 0.000 0.987 134 I CB 1.410 39.371 38.000 -0.064 0.000 1.236 134 I HN 0.270 nan 8.210 nan 0.000 0.453 135 D N 2.103 122.431 120.400 -0.120 0.000 2.344 135 D HA 0.304 4.944 4.640 0.000 0.000 0.244 135 D C 0.239 176.500 176.300 -0.064 0.000 1.134 135 D CA -0.077 53.875 54.000 -0.081 0.000 0.930 135 D CB 1.174 41.956 40.800 -0.031 0.000 1.175 135 D HN 0.731 nan 8.370 nan 0.000 0.437 136 A N 1.414 124.200 122.820 -0.056 0.000 2.981 136 A HA 0.143 4.463 4.320 0.000 0.000 0.280 136 A C -0.133 177.441 177.584 -0.016 0.000 1.797 136 A CA -0.001 52.018 52.037 -0.030 0.000 1.456 136 A CB -0.679 18.300 19.000 -0.033 0.000 1.057 136 A HN 0.407 nan 8.150 nan 0.000 0.602 137 D N 0.343 120.743 120.400 0.001 0.000 2.787 137 D HA 0.328 4.968 4.640 0.000 0.000 0.246 137 D C 0.938 177.256 176.300 0.030 0.000 1.150 137 D CA -0.489 53.510 54.000 -0.003 0.000 0.864 137 D CB 1.153 41.950 40.800 -0.005 0.000 1.481 137 D HN 0.195 nan 8.370 nan 0.000 0.509 138 E N 2.227 122.403 120.200 -0.039 0.000 2.049 138 E HA -0.242 4.108 4.350 0.000 0.000 0.198 138 E C 1.260 177.918 176.600 0.098 0.000 1.007 138 E CA 1.179 57.533 56.400 -0.077 0.000 0.809 138 E CB -0.030 29.457 29.700 -0.356 0.000 0.749 138 E HN 0.645 nan 8.360 nan 0.000 0.450 139 E N 0.908 121.125 120.200 0.029 0.000 2.070 139 E HA -0.204 4.146 4.350 0.000 0.000 0.197 139 E C 2.088 178.730 176.600 0.070 0.000 1.004 139 E CA 1.444 57.873 56.400 0.049 0.000 0.805 139 E CB -0.057 29.654 29.700 0.017 0.000 0.744 139 E HN 0.116 nan 8.360 nan 0.000 0.451 140 Q N -0.220 119.614 119.800 0.056 0.000 2.084 140 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 140 Q C 2.238 178.276 176.000 0.063 0.000 0.978 140 Q CA 1.007 56.839 55.803 0.047 0.000 0.844 140 Q CB -0.304 28.450 28.738 0.027 0.000 0.898 140 Q HN 0.395 nan 8.270 nan 0.000 0.426 141 I N 1.152 121.788 120.570 0.110 0.000 2.163 141 I HA -0.269 3.901 4.170 0.000 0.000 0.243 141 I C 2.122 178.275 176.117 0.060 0.000 1.085 141 I CA 1.402 62.764 61.300 0.103 0.000 1.347 141 I CB -0.921 37.222 38.000 0.239 0.000 1.044 141 I HN 0.222 nan 8.210 nan 0.000 0.408 142 K N 0.914 121.403 120.400 0.149 0.000 2.032 142 K HA -0.143 4.177 4.320 0.000 0.000 0.209 142 K C 2.232 178.853 176.600 0.035 0.000 1.048 142 K CA 1.713 58.054 56.287 0.090 0.000 0.927 142 K CB -0.294 32.300 32.500 0.156 0.000 0.712 142 K HN 0.315 nan 8.250 nan 0.000 0.441 143 A N 1.410 124.256 122.820 0.043 0.000 1.933 143 A HA -0.133 4.187 4.320 0.000 0.000 0.218 143 A C 2.345 179.938 177.584 0.014 0.000 1.175 143 A CA 1.864 53.917 52.037 0.026 0.000 0.628 143 A CB -0.669 18.348 19.000 0.029 0.000 0.814 143 A HN 0.356 nan 8.150 nan 0.000 0.444 144 A N -0.211 122.615 122.820 0.010 0.000 1.930 144 A HA 0.203 4.524 4.320 0.000 0.000 0.217 144 A C 2.483 180.058 177.584 -0.014 0.000 1.175 144 A CA 1.909 53.947 52.037 0.003 0.000 0.627 144 A CB -0.918 18.082 19.000 0.001 0.000 0.815 144 A HN 1.002 nan 8.150 nan 0.000 0.443 145 A N -0.090 122.709 122.820 -0.037 0.000 1.902 145 A HA -0.181 4.139 4.320 0.000 0.000 0.217 145 A C 2.054 179.617 177.584 -0.035 0.000 1.181 145 A CA 1.826 53.828 52.037 -0.058 0.000 0.623 145 A CB -0.546 18.396 19.000 -0.097 0.000 0.818 145 A HN 0.697 nan 8.150 nan 0.000 0.443 146 E N -0.120 120.069 120.200 -0.019 0.000 2.072 146 E HA -0.122 4.228 4.350 0.000 0.000 0.191 146 E C 1.671 178.268 176.600 -0.004 0.000 0.985 146 E CA 1.392 57.786 56.400 -0.010 0.000 0.801 146 E CB -0.162 29.538 29.700 -0.000 0.000 0.750 146 E HN 0.264 nan 8.360 nan 0.000 0.452 147 V N 0.177 120.091 119.914 0.001 0.000 2.688 147 V HA -0.117 4.004 4.120 0.000 0.000 0.256 147 V C 1.801 177.898 176.094 0.006 0.000 1.084 147 V CA 1.567 63.870 62.300 0.006 0.000 1.103 147 V CB -0.421 31.409 31.823 0.013 0.000 0.688 147 V HN 0.696 nan 8.190 nan 0.000 0.480 148 G N -0.947 107.854 108.800 0.001 0.000 2.179 148 G HA2 -0.117 3.844 3.960 0.000 0.000 0.220 148 G HA3 -0.117 3.844 3.960 0.000 0.000 0.220 148 G C 0.303 175.210 174.900 0.013 0.000 0.990 148 G CA 0.049 45.150 45.100 0.002 0.000 0.646 148 G HN 1.112 nan 8.290 nan 0.000 0.517 149 A N 0.838 123.670 122.820 0.021 0.000 2.524 149 A HA 0.593 4.913 4.320 0.000 0.000 0.250 149 A C -0.235 177.376 177.584 0.045 0.000 1.078 149 A CA 0.294 52.361 52.037 0.049 0.000 0.761 149 A CB 0.451 19.484 19.000 0.054 0.000 1.012 149 A HN 0.150 nan 8.150 nan 0.000 0.500 150 P HA 0.050 nan 4.420 nan 0.000 0.220 150 P C -0.208 177.071 177.300 -0.034 0.000 1.152 150 P CA 0.992 64.128 63.100 0.061 0.000 0.812 150 P CB 0.156 31.983 31.700 0.212 0.000 0.792 151 F N -0.322 119.615 119.950 -0.023 0.000 2.598 151 F HA 0.464 4.991 4.527 0.000 0.000 0.327 151 F C 0.266 176.046 175.800 -0.033 0.000 1.057 151 F CA -1.266 56.708 58.000 -0.044 0.000 0.957 151 F CB 1.466 40.432 39.000 -0.056 0.000 1.278 151 F HN -0.295 nan 8.300 nan 0.000 0.484 152 I N -0.414 120.260 120.570 0.173 0.000 2.802 152 I HA 0.531 4.701 4.170 0.000 0.000 0.298 152 I C -1.555 174.617 176.117 0.091 0.000 1.176 152 I CA -0.754 60.598 61.300 0.087 0.000 1.025 152 I CB 1.803 39.810 38.000 0.011 0.000 1.243 152 I HN 0.726 nan 8.210 nan 0.000 0.424 153 E N 5.602 125.834 120.200 0.053 0.000 2.182 153 E HA 0.525 4.875 4.350 0.000 0.000 0.258 153 E C -1.074 175.453 176.600 -0.121 0.000 0.879 153 E CA -0.740 55.686 56.400 0.043 0.000 0.754 153 E CB 1.614 31.406 29.700 0.153 0.000 1.162 153 E HN 0.669 nan 8.360 nan 0.000 0.419 154 I N 3.833 124.346 120.570 -0.096 0.000 2.618 154 I HA -0.037 4.134 4.170 0.000 0.000 0.284 154 I C 0.479 176.480 176.117 -0.193 0.000 1.146 154 I CA -0.103 61.103 61.300 -0.157 0.000 1.425 154 I CB 0.244 38.202 38.000 -0.071 0.000 1.383 154 I HN 0.542 nan 8.210 nan 0.000 0.562 155 H N 6.062 124.827 119.070 -0.508 0.000 3.086 155 H HA 0.070 4.626 4.556 0.000 0.000 0.265 155 H C 0.752 176.049 175.328 -0.052 0.000 1.092 155 H CA -0.531 55.257 56.048 -0.433 0.000 1.487 155 H CB 0.472 29.906 29.762 -0.547 0.000 1.514 155 H HN 0.660 nan 8.280 nan 0.000 0.497 156 T N 0.370 115.145 114.554 0.369 0.000 3.163 156 T HA 0.141 4.491 4.350 0.000 0.000 0.252 156 T C 2.059 176.962 174.700 0.339 0.000 1.056 156 T CA 0.058 62.312 62.100 0.257 0.000 0.947 156 T CB 0.138 69.129 68.868 0.206 0.000 1.016 156 T HN 0.528 nan 8.240 nan 0.000 0.554 157 G N 0.511 109.562 108.800 0.419 0.000 2.422 157 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 157 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 157 G C 1.731 176.705 174.900 0.124 0.000 1.146 157 G CA 0.774 46.120 45.100 0.410 0.000 0.769 157 G HN 0.596 nan 8.290 nan 0.000 0.547 158 C N -0.507 118.771 119.300 -0.037 0.000 2.453 158 C HA -0.001 4.459 4.460 0.000 0.000 0.277 158 C C 2.452 177.480 174.990 0.063 0.000 1.262 158 C CA 1.025 60.036 59.018 -0.013 0.000 1.718 158 C CB -1.015 26.687 27.740 -0.063 0.000 2.031 158 C HN 0.594 nan 8.230 nan 0.000 0.480 159 Y N 1.909 122.201 120.300 -0.014 0.000 2.128 159 Y HA -0.100 4.450 4.550 0.000 0.000 0.284 159 Y C 2.294 178.210 175.900 0.025 0.000 1.154 159 Y CA 2.035 60.140 58.100 0.008 0.000 1.149 159 Y CB -0.643 37.826 38.460 0.015 0.000 0.976 159 Y HN 0.264 nan 8.280 nan 0.000 0.505 160 A N -0.138 122.714 122.820 0.053 0.000 2.015 160 A HA -0.135 4.185 4.320 0.000 0.000 0.219 160 A C 1.480 179.020 177.584 -0.075 0.000 1.163 160 A CA 1.773 53.778 52.037 -0.053 0.000 0.646 160 A CB -0.534 18.530 19.000 0.107 0.000 0.806 160 A HN 0.596 nan 8.150 nan 0.000 0.448 161 D N -0.058 120.324 120.400 -0.030 0.000 2.349 161 D HA 0.303 4.944 4.640 0.000 0.000 0.214 161 D C 0.755 177.026 176.300 -0.048 0.000 1.063 161 D CA 0.604 54.590 54.000 -0.023 0.000 0.847 161 D CB -0.148 40.661 40.800 0.016 0.000 0.933 161 D HN 0.405 nan 8.370 nan 0.000 0.513 162 A N 1.021 123.787 122.820 -0.091 0.000 2.567 162 A HA -0.070 4.250 4.320 0.000 0.000 0.240 162 A C 1.216 178.758 177.584 -0.070 0.000 1.053 162 A CA 0.374 52.361 52.037 -0.083 0.000 0.755 162 A CB 0.330 19.253 19.000 -0.129 0.000 0.978 162 A HN 0.020 nan 8.150 nan 0.000 0.507 163 K N 0.440 120.814 120.400 -0.044 0.000 2.379 163 K HA 0.064 4.384 4.320 0.000 0.000 0.194 163 K C 0.580 177.159 176.600 -0.034 0.000 1.031 163 K CA 1.117 57.383 56.287 -0.036 0.000 1.037 163 K CB 0.213 32.700 32.500 -0.023 0.000 0.824 163 K HN 0.930 nan 8.250 nan 0.000 0.516 164 T N -2.998 111.535 114.554 -0.035 0.000 2.865 164 T HA 0.212 4.562 4.350 0.000 0.000 0.294 164 T C 0.120 174.802 174.700 -0.031 0.000 1.119 164 T CA -0.889 61.194 62.100 -0.028 0.000 1.007 164 T CB 1.716 70.574 68.868 -0.018 0.000 1.225 164 T HN -0.257 nan 8.240 nan 0.000 0.515 165 D N 0.487 120.874 120.400 -0.022 0.000 2.178 165 D HA 0.049 4.689 4.640 0.000 0.000 0.202 165 D C 2.231 178.529 176.300 -0.003 0.000 0.974 165 D CA 1.504 55.495 54.000 -0.015 0.000 0.841 165 D CB -0.510 40.286 40.800 -0.007 0.000 0.953 165 D HN 0.718 nan 8.370 nan 0.000 0.478 166 A N 0.838 123.657 122.820 -0.002 0.000 1.897 166 A HA -0.161 4.159 4.320 0.000 0.000 0.215 166 A C 2.113 179.701 177.584 0.008 0.000 1.181 166 A CA 1.216 53.256 52.037 0.005 0.000 0.620 166 A CB -0.412 18.589 19.000 0.002 0.000 0.821 166 A HN 0.145 nan 8.150 nan 0.000 0.443 167 E N -0.647 119.552 120.200 -0.001 0.000 2.072 167 E HA -0.239 4.111 4.350 0.000 0.000 0.191 167 E C 2.236 178.841 176.600 0.008 0.000 0.985 167 E CA 1.220 57.620 56.400 0.000 0.000 0.801 167 E CB -0.110 29.584 29.700 -0.011 0.000 0.750 167 E HN 0.766 nan 8.360 nan 0.000 0.452 168 Q N 0.034 119.826 119.800 -0.013 0.000 2.050 168 Q HA -0.189 4.152 4.340 0.000 0.000 0.202 168 Q C 2.073 178.132 176.000 0.099 0.000 0.980 168 Q CA 1.521 57.312 55.803 -0.020 0.000 0.840 168 Q CB -0.153 28.523 28.738 -0.103 0.000 0.898 168 Q HN 0.271 nan 8.270 nan 0.000 0.424 169 A N 0.815 123.678 122.820 0.072 0.000 1.908 169 A HA -0.290 4.030 4.320 0.000 0.000 0.218 169 A C 1.995 179.625 177.584 0.078 0.000 1.181 169 A CA 1.821 53.908 52.037 0.084 0.000 0.627 169 A CB -0.834 18.195 19.000 0.049 0.000 0.818 169 A HN 0.632 nan 8.150 nan 0.000 0.445 170 Q N -0.851 118.983 119.800 0.056 0.000 2.084 170 Q HA -0.218 4.123 4.340 0.000 0.000 0.202 170 Q C 1.799 177.834 176.000 0.057 0.000 0.978 170 Q CA 1.664 57.493 55.803 0.042 0.000 0.844 170 Q CB -0.121 28.633 28.738 0.026 0.000 0.898 170 Q HN 0.611 nan 8.270 nan 0.000 0.426 171 E N 0.729 120.986 120.200 0.094 0.000 2.106 171 E HA -0.157 4.193 4.350 0.000 0.000 0.192 171 E C 2.072 178.743 176.600 0.119 0.000 0.984 171 E CA 0.556 57.027 56.400 0.119 0.000 0.806 171 E CB -0.300 29.508 29.700 0.180 0.000 0.750 171 E HN 0.439 nan 8.360 nan 0.000 0.458 172 L N 0.518 121.846 121.223 0.175 0.000 2.012 172 L HA -0.202 4.138 4.340 0.000 0.000 0.210 172 L C 2.301 179.164 176.870 -0.011 0.000 1.073 172 L CA 1.520 56.381 54.840 0.035 0.000 0.748 172 L CB -0.342 41.784 42.059 0.111 0.000 0.891 172 L HN 0.074 nan 8.230 nan 0.000 0.431 173 A N -0.383 122.449 122.820 0.020 0.000 1.933 173 A HA -0.246 4.074 4.320 0.000 0.000 0.218 173 A C 2.293 179.873 177.584 -0.007 0.000 1.175 173 A CA 1.545 53.584 52.037 0.004 0.000 0.628 173 A CB -0.534 18.473 19.000 0.011 0.000 0.814 173 A HN 0.410 nan 8.150 nan 0.000 0.444 174 R N -0.692 119.806 120.500 -0.003 0.000 2.083 174 R HA -0.094 4.246 4.340 0.000 0.000 0.237 174 R C 2.024 178.311 176.300 -0.021 0.000 1.137 174 R CA 1.783 57.876 56.100 -0.012 0.000 0.951 174 R CB -0.453 29.842 30.300 -0.008 0.000 0.851 174 R HN 0.603 nan 8.270 nan 0.000 0.434 175 I N 0.233 120.781 120.570 -0.037 0.000 2.179 175 I HA -0.260 3.911 4.170 0.000 0.000 0.242 175 I C 2.583 178.675 176.117 -0.043 0.000 1.088 175 I CA 1.213 62.480 61.300 -0.055 0.000 1.357 175 I CB -0.389 37.541 38.000 -0.116 0.000 1.051 175 I HN 0.212 nan 8.210 nan 0.000 0.409 176 A N 0.826 123.620 122.820 -0.044 0.000 1.908 176 A HA -0.244 4.076 4.320 0.000 0.000 0.218 176 A C 2.323 179.905 177.584 -0.003 0.000 1.181 176 A CA 1.768 53.789 52.037 -0.028 0.000 0.627 176 A CB -0.470 18.515 19.000 -0.025 0.000 0.818 176 A HN 0.337 nan 8.150 nan 0.000 0.445 177 K N -0.567 119.833 120.400 0.001 0.000 2.097 177 K HA 0.005 4.325 4.320 0.000 0.000 0.205 177 K C 2.305 178.939 176.600 0.057 0.000 1.050 177 K CA 0.992 57.290 56.287 0.018 0.000 0.938 177 K CB -0.271 32.225 32.500 -0.006 0.000 0.718 177 K HN 0.447 nan 8.250 nan 0.000 0.442 178 A N 1.526 124.373 122.820 0.046 0.000 1.930 178 A HA -0.058 4.262 4.320 0.000 0.000 0.217 178 A C 2.363 180.001 177.584 0.090 0.000 1.175 178 A CA 1.637 53.730 52.037 0.093 0.000 0.627 178 A CB -0.563 18.463 19.000 0.043 0.000 0.815 178 A HN 0.308 nan 8.150 nan 0.000 0.443 179 A N -0.847 121.993 122.820 0.033 0.000 1.902 179 A HA -0.100 4.220 4.320 0.000 0.000 0.217 179 A C 2.298 179.889 177.584 0.012 0.000 1.181 179 A CA 2.337 54.379 52.037 0.008 0.000 0.623 179 A CB -1.211 17.783 19.000 -0.010 0.000 0.818 179 A HN 0.422 nan 8.150 nan 0.000 0.443 180 T N -0.960 113.616 114.554 0.038 0.000 2.857 180 T HA -0.070 4.280 4.350 0.000 0.000 0.266 180 T C 1.606 176.348 174.700 0.070 0.000 1.048 180 T CA 1.382 63.506 62.100 0.040 0.000 1.139 180 T CB -0.343 68.553 68.868 0.046 0.000 0.874 180 T HN 0.472 nan 8.240 nan 0.000 0.455 181 F N 2.496 122.427 119.950 -0.033 0.000 2.146 181 F HA 0.079 4.607 4.527 0.000 0.000 0.298 181 F C 2.413 178.190 175.800 -0.037 0.000 1.096 181 F CA 0.746 58.727 58.000 -0.032 0.000 1.275 181 F CB -0.834 38.149 39.000 -0.029 0.000 1.008 181 F HN 0.136 nan 8.300 nan 0.000 0.480 182 A N 0.460 123.171 122.820 -0.182 0.000 1.902 182 A HA -0.039 4.281 4.320 0.000 0.000 0.217 182 A C 2.428 179.859 177.584 -0.255 0.000 1.181 182 A CA 1.829 53.699 52.037 -0.279 0.000 0.623 182 A CB -1.553 17.377 19.000 -0.117 0.000 0.818 182 A HN 0.501 nan 8.150 nan 0.000 0.443 183 A N 0.260 122.981 122.820 -0.164 0.000 1.969 183 A HA -0.044 4.276 4.320 0.000 0.000 0.218 183 A C 2.429 179.924 177.584 -0.148 0.000 1.169 183 A CA 2.056 54.008 52.037 -0.141 0.000 0.635 183 A CB -0.872 18.076 19.000 -0.087 0.000 0.810 183 A HN 1.013 nan 8.150 nan 0.000 0.445 184 S N -1.081 114.525 115.700 -0.156 0.000 2.474 184 S HA 0.001 4.471 4.470 0.000 0.000 0.235 184 S C 1.334 175.821 174.600 -0.188 0.000 0.997 184 S CA 1.149 59.270 58.200 -0.132 0.000 0.949 184 S CB -0.226 62.931 63.200 -0.072 0.000 0.766 184 S HN 0.221 nan 8.310 nan 0.000 0.517 185 L N 1.285 122.333 121.223 -0.292 0.000 2.592 185 L HA 0.447 4.787 4.340 0.000 0.000 0.227 185 L C 1.695 178.447 176.870 -0.197 0.000 1.127 185 L CA 0.770 55.440 54.840 -0.285 0.000 0.884 185 L CB -0.414 41.381 42.059 -0.440 0.000 1.065 185 L HN 0.581 nan 8.230 nan 0.000 0.457 186 G N -0.883 107.811 108.800 -0.176 0.000 2.175 186 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 186 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 186 G C 0.305 175.095 174.900 -0.183 0.000 0.982 186 G CA 0.211 45.220 45.100 -0.152 0.000 0.641 186 G HN 0.250 nan 8.290 nan 0.000 0.527 187 L N 0.290 121.388 121.223 -0.207 0.000 2.399 187 L HA 0.556 4.896 4.340 0.000 0.000 0.266 187 L C 0.731 177.422 176.870 -0.299 0.000 1.114 187 L CA -0.642 54.055 54.840 -0.238 0.000 0.804 187 L CB 1.024 42.967 42.059 -0.194 0.000 1.146 187 L HN 0.016 nan 8.230 nan 0.000 0.451 188 K N 1.344 121.451 120.400 -0.487 0.000 2.130 188 K HA 0.559 4.880 4.320 0.000 0.000 0.268 188 K C -1.074 175.315 176.600 -0.352 0.000 0.983 188 K CA -0.594 55.334 56.287 -0.598 0.000 0.893 188 K CB 2.416 34.109 32.500 -1.344 0.000 1.066 188 K HN 0.245 nan 8.250 nan 0.000 0.450 189 V N 3.320 123.158 119.914 -0.128 0.000 2.495 189 V HA 0.399 4.519 4.120 0.000 0.000 0.298 189 V C -1.175 174.989 176.094 0.117 0.000 1.031 189 V CA -0.577 61.727 62.300 0.008 0.000 0.871 189 V CB 1.500 33.312 31.823 -0.020 0.000 0.988 189 V HN 0.748 nan 8.190 nan 0.000 0.432 190 N N 3.733 122.519 118.700 0.142 0.000 2.531 190 N HA 0.957 5.697 4.740 0.000 0.000 0.290 190 N C -0.463 175.086 175.510 0.066 0.000 1.257 190 N CA 0.068 53.194 53.050 0.126 0.000 0.863 190 N CB 2.133 40.697 38.487 0.129 0.000 1.320 190 N HN 0.984 nan 8.380 nan 0.000 0.538 191 A N -1.269 121.585 122.820 0.057 0.000 2.529 191 A HA 0.951 5.271 4.320 0.000 0.000 0.296 191 A C -0.476 177.168 177.584 0.099 0.000 1.205 191 A CA -0.010 52.063 52.037 0.061 0.000 0.671 191 A CB 1.161 20.172 19.000 0.020 0.000 1.301 191 A HN 0.979 nan 8.150 nan 0.000 0.450 192 G N -1.718 107.171 108.800 0.149 0.000 2.361 192 G HA2 0.621 4.581 3.960 0.000 0.000 0.331 192 G HA3 0.621 4.581 3.960 0.000 0.000 0.331 192 G C -0.527 174.579 174.900 0.344 0.000 1.324 192 G CA 0.612 45.822 45.100 0.182 0.000 0.984 192 G HN 2.982 nan 8.290 nan 0.000 0.586 193 H N -1.492 117.683 119.070 0.175 0.000 4.409 193 H HA 0.384 4.940 4.556 0.000 0.000 0.326 193 H C 1.370 176.832 175.328 0.223 0.000 0.765 193 H CA 2.380 58.552 56.048 0.207 0.000 0.927 193 H CB -0.719 29.223 29.762 0.300 0.000 1.163 193 H HN 2.799 nan 8.280 nan 0.000 0.335 194 G N 2.913 111.571 108.800 -0.236 0.000 2.212 194 G HA2 -0.306 3.654 3.960 0.000 0.000 0.266 194 G HA3 -0.306 3.654 3.960 0.000 0.000 0.266 194 G C 0.515 175.446 174.900 0.052 0.000 0.978 194 G CA 0.163 45.208 45.100 -0.091 0.000 0.632 194 G HN 0.679 nan 8.290 nan 0.000 0.537 195 L N 1.787 123.060 121.223 0.083 0.000 2.485 195 L HA 0.491 4.831 4.340 0.000 0.000 0.275 195 L C 1.302 178.181 176.870 0.015 0.000 1.207 195 L CA 0.806 55.696 54.840 0.084 0.000 0.855 195 L CB 0.621 42.714 42.059 0.056 0.000 1.114 195 L HN 0.516 nan 8.230 nan 0.000 0.485 196 T N -1.884 112.680 114.554 0.015 0.000 2.742 196 T HA 0.330 4.680 4.350 0.000 0.000 0.282 196 T C 0.707 175.337 174.700 -0.118 0.000 1.025 196 T CA -0.602 61.488 62.100 -0.017 0.000 1.020 196 T CB 0.631 69.574 68.868 0.125 0.000 1.317 196 T HN 0.336 nan 8.240 nan 0.000 0.538 197 Y N -0.349 119.902 120.300 -0.082 0.000 2.497 197 Y HA 0.078 4.628 4.550 0.000 0.000 0.292 197 Y C 2.159 177.861 175.900 -0.329 0.000 1.137 197 Y CA 1.160 59.127 58.100 -0.223 0.000 1.285 197 Y CB -0.531 37.732 38.460 -0.329 0.000 0.991 197 Y HN 0.763 nan 8.280 nan 0.000 0.556 198 H N -1.545 117.613 119.070 0.148 0.000 2.586 198 H HA 0.142 4.698 4.556 0.000 0.000 0.273 198 H C 1.028 176.400 175.328 0.073 0.000 0.997 198 H CA 0.559 56.665 56.048 0.096 0.000 1.177 198 H CB 0.154 29.959 29.762 0.071 0.000 1.471 198 H HN 0.490 nan 8.280 nan 0.000 0.538 199 N N -0.764 118.031 118.700 0.159 0.000 2.118 199 N HA -0.010 4.731 4.740 0.000 0.000 0.226 199 N C 0.874 176.528 175.510 0.240 0.000 1.305 199 N CA 0.146 53.313 53.050 0.194 0.000 0.890 199 N CB 0.388 38.941 38.487 0.108 0.000 1.118 199 N HN 0.026 nan 8.380 nan 0.000 0.511 200 V N 1.970 121.951 119.914 0.111 0.000 2.358 200 V HA -0.153 3.967 4.120 0.000 0.000 0.246 200 V C 2.217 178.336 176.094 0.040 0.000 1.047 200 V CA 1.753 64.084 62.300 0.052 0.000 1.035 200 V CB -0.400 31.394 31.823 -0.048 0.000 0.658 200 V HN 0.221 nan 8.190 nan 0.000 0.452 201 K N 0.291 120.719 120.400 0.047 0.000 2.044 201 K HA -0.197 4.123 4.320 0.000 0.000 0.210 201 K C 2.249 178.868 176.600 0.032 0.000 1.049 201 K CA 1.637 57.944 56.287 0.034 0.000 0.927 201 K CB -0.570 31.955 32.500 0.043 0.000 0.713 201 K HN 0.562 nan 8.250 nan 0.000 0.443 202 A N 1.427 124.287 122.820 0.066 0.000 1.978 202 A HA -0.166 4.154 4.320 0.000 0.000 0.220 202 A C 2.017 179.570 177.584 -0.052 0.000 1.170 202 A CA 1.318 53.378 52.037 0.039 0.000 0.636 202 A CB -0.369 18.706 19.000 0.124 0.000 0.810 202 A HN 0.137 nan 8.150 nan 0.000 0.448 203 I N -0.761 119.756 120.570 -0.090 0.000 2.480 203 I HA -0.065 4.105 4.170 0.000 0.000 0.251 203 I C 2.803 178.877 176.117 -0.071 0.000 1.124 203 I CA 1.173 62.388 61.300 -0.143 0.000 1.444 203 I CB -1.457 36.438 38.000 -0.174 0.000 1.098 203 I HN 0.339 nan 8.210 nan 0.000 0.428 204 A N 0.880 123.675 122.820 -0.041 0.000 2.015 204 A HA -0.013 4.307 4.320 0.000 0.000 0.219 204 A C 2.443 180.013 177.584 -0.023 0.000 1.163 204 A CA 1.509 53.528 52.037 -0.030 0.000 0.646 204 A CB -0.484 18.502 19.000 -0.022 0.000 0.806 204 A HN 0.371 nan 8.150 nan 0.000 0.448 205 A N -0.306 122.502 122.820 -0.020 0.000 2.066 205 A HA 0.206 4.526 4.320 0.000 0.000 0.218 205 A C 0.958 178.532 177.584 -0.017 0.000 1.157 205 A CA 0.117 52.147 52.037 -0.012 0.000 0.670 205 A CB -0.488 18.509 19.000 -0.004 0.000 0.804 205 A HN 0.461 nan 8.150 nan 0.000 0.453 206 I N 1.000 121.553 120.570 -0.029 0.000 2.671 206 I HA 0.020 4.190 4.170 0.000 0.000 0.285 206 I C -1.480 174.627 176.117 -0.016 0.000 1.148 206 I CA -1.282 60.001 61.300 -0.028 0.000 1.386 206 I CB 0.933 38.906 38.000 -0.045 0.000 1.406 206 I HN 0.092 nan 8.210 nan 0.000 0.540 207 P HA -0.207 nan 4.420 nan 0.000 0.216 207 P C 0.992 178.292 177.300 0.001 0.000 1.154 207 P CA 1.339 64.437 63.100 -0.003 0.000 0.865 207 P CB 0.215 31.914 31.700 -0.003 0.000 0.789 208 E N -1.761 118.437 120.200 -0.004 0.000 2.338 208 E HA -0.040 4.310 4.350 0.000 0.000 0.197 208 E C 0.632 177.242 176.600 0.016 0.000 1.007 208 E CA 0.500 56.899 56.400 -0.003 0.000 0.849 208 E CB -0.619 29.072 29.700 -0.015 0.000 0.774 208 E HN 0.200 nan 8.360 nan 0.000 0.506 209 M N 0.858 120.467 119.600 0.016 0.000 2.269 209 M HA -0.042 4.438 4.480 0.000 0.000 0.350 209 M C 1.235 177.580 176.300 0.075 0.000 1.429 209 M CA 0.858 56.179 55.300 0.035 0.000 1.063 209 M CB 0.260 32.861 32.600 0.002 0.000 1.841 209 M HN 0.207 nan 8.290 nan 0.000 0.455 210 H N 2.195 121.279 119.070 0.024 0.000 2.379 210 H HA 0.268 4.824 4.556 0.000 0.000 0.308 210 H C -0.310 175.042 175.328 0.040 0.000 1.047 210 H CA 0.685 56.764 56.048 0.052 0.000 1.371 210 H CB 1.001 30.837 29.762 0.124 0.000 1.449 210 H HN 0.745 nan 8.280 nan 0.000 0.564 211 E N 0.610 120.796 120.200 -0.023 0.000 2.331 211 E HA 0.380 4.731 4.350 0.000 0.000 0.275 211 E C -1.522 175.056 176.600 -0.037 0.000 0.895 211 E CA -0.596 55.732 56.400 -0.120 0.000 0.753 211 E CB 2.261 31.875 29.700 -0.143 0.000 1.216 211 E HN 0.224 nan 8.360 nan 0.000 0.434 212 L N 3.588 124.779 121.223 -0.054 0.000 2.296 212 L HA 0.488 4.828 4.340 0.000 0.000 0.286 212 L C -0.443 176.411 176.870 -0.027 0.000 1.023 212 L CA -0.966 53.860 54.840 -0.024 0.000 0.812 212 L CB 1.440 43.481 42.059 -0.029 0.000 1.223 212 L HN 0.423 nan 8.230 nan 0.000 0.421 213 N N 4.653 123.354 118.700 0.001 0.000 2.501 213 N HA 0.509 5.249 4.740 0.000 0.000 0.245 213 N C -0.935 174.592 175.510 0.027 0.000 0.974 213 N CA -0.323 52.727 53.050 0.000 0.000 0.941 213 N CB 2.023 40.511 38.487 0.001 0.000 1.122 213 N HN 0.347 nan 8.380 nan 0.000 0.507 214 I N 0.228 120.801 120.570 0.005 0.000 2.509 214 I HA 0.477 4.647 4.170 0.000 0.000 0.293 214 I C 1.238 177.368 176.117 0.023 0.000 1.020 214 I CA -0.465 60.842 61.300 0.011 0.000 1.088 214 I CB 2.268 40.242 38.000 -0.043 0.000 1.267 214 I HN 0.514 nan 8.210 nan 0.000 0.430 215 G N 1.992 110.834 108.800 0.070 0.000 2.482 215 G HA2 -0.026 3.934 3.960 0.000 0.000 0.184 215 G HA3 -0.026 3.934 3.960 0.000 0.000 0.184 215 G C 1.326 176.336 174.900 0.185 0.000 1.331 215 G CA 0.156 45.322 45.100 0.109 0.000 0.668 215 G HN 0.632 nan 8.290 nan 0.000 0.631 216 H N 1.309 120.502 119.070 0.204 0.000 2.321 216 H HA -0.167 4.389 4.556 0.000 0.000 0.295 216 H C 2.707 178.045 175.328 0.017 0.000 1.102 216 H CA 2.141 58.245 56.048 0.093 0.000 1.266 216 H CB -0.113 29.627 29.762 -0.036 0.000 1.363 216 H HN 0.288 nan 8.280 nan 0.000 0.492 217 A N 0.901 123.740 122.820 0.031 0.000 1.902 217 A HA -0.120 4.200 4.320 0.000 0.000 0.217 217 A C 2.775 180.417 177.584 0.096 0.000 1.181 217 A CA 1.495 53.553 52.037 0.036 0.000 0.623 217 A CB -0.727 18.299 19.000 0.044 0.000 0.818 217 A HN 0.459 nan 8.150 nan 0.000 0.443 218 I N 0.041 120.645 120.570 0.058 0.000 2.252 218 I HA -0.211 3.959 4.170 0.000 0.000 0.245 218 I C 2.024 178.183 176.117 0.070 0.000 1.102 218 I CA 0.848 62.221 61.300 0.121 0.000 1.385 218 I CB -0.238 37.794 38.000 0.053 0.000 1.064 218 I HN 0.244 nan 8.210 nan 0.000 0.414 219 I N 0.852 121.423 120.570 0.002 0.000 2.394 219 I HA -0.136 4.034 4.170 0.000 0.000 0.251 219 I C 2.680 178.745 176.117 -0.087 0.000 1.136 219 I CA 1.488 62.774 61.300 -0.023 0.000 1.425 219 I CB -2.076 35.927 38.000 0.005 0.000 1.079 219 I HN 0.227 nan 8.210 nan 0.000 0.425 220 G N 0.974 109.664 108.800 -0.183 0.000 2.418 220 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 220 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 220 G C 1.900 176.757 174.900 -0.072 0.000 1.158 220 G CA 0.871 45.858 45.100 -0.189 0.000 0.771 220 G HN 0.260 nan 8.290 nan 0.000 0.545 221 R N 0.961 121.451 120.500 -0.016 0.000 2.090 221 R HA 0.248 4.588 4.340 0.000 0.000 0.228 221 R C 2.719 178.993 176.300 -0.044 0.000 1.110 221 R CA 1.577 57.643 56.100 -0.056 0.000 0.973 221 R CB -0.781 29.448 30.300 -0.118 0.000 0.869 221 R HN 0.204 nan 8.270 nan 0.000 0.440 222 A N 0.540 123.356 122.820 -0.008 0.000 1.940 222 A HA -0.146 4.174 4.320 0.000 0.000 0.219 222 A C 2.221 179.798 177.584 -0.012 0.000 1.176 222 A CA 1.880 53.915 52.037 -0.003 0.000 0.631 222 A CB -1.088 17.922 19.000 0.017 0.000 0.814 222 A HN 0.341 nan 8.150 nan 0.000 0.446 223 V N -3.139 116.764 119.914 -0.018 0.000 2.688 223 V HA -0.239 3.881 4.120 0.000 0.000 0.256 223 V C 2.064 178.147 176.094 -0.018 0.000 1.084 223 V CA 2.117 64.408 62.300 -0.014 0.000 1.103 223 V CB -0.807 31.006 31.823 -0.017 0.000 0.688 223 V HN 0.446 nan 8.190 nan 0.000 0.480 224 M N 1.779 121.361 119.600 -0.030 0.000 2.384 224 M HA 0.070 4.550 4.480 0.000 0.000 0.258 224 M C 2.409 178.688 176.300 -0.034 0.000 1.130 224 M CA 2.208 57.489 55.300 -0.033 0.000 1.187 224 M CB -1.408 31.165 32.600 -0.045 0.000 1.307 224 M HN 0.672 nan 8.290 nan 0.000 0.468 225 T N -1.792 112.735 114.554 -0.044 0.000 3.065 225 T HA 0.429 4.779 4.350 0.000 0.000 0.252 225 T C 0.883 175.568 174.700 -0.024 0.000 1.099 225 T CA 0.532 62.607 62.100 -0.042 0.000 1.063 225 T CB -0.120 68.708 68.868 -0.066 0.000 0.948 225 T HN 0.608 nan 8.240 nan 0.000 0.506 226 G N 0.571 109.362 108.800 -0.015 0.000 2.788 226 G HA2 -0.107 3.854 3.960 0.000 0.000 0.686 226 G HA3 -0.107 3.854 3.960 0.000 0.000 0.686 226 G C 0.109 175.013 174.900 0.008 0.000 1.147 226 G CA -0.246 44.852 45.100 -0.002 0.000 0.755 226 G HN 0.284 nan 8.290 nan 0.000 0.634 227 L N 0.839 122.074 121.223 0.019 0.000 2.079 227 L HA -0.077 4.263 4.340 0.000 0.000 0.210 227 L C 3.035 179.926 176.870 0.035 0.000 1.081 227 L CA 2.372 57.230 54.840 0.031 0.000 0.752 227 L CB -0.207 41.875 42.059 0.037 0.000 0.896 227 L HN 0.817 nan 8.230 nan 0.000 0.433 228 K N 0.035 120.452 120.400 0.028 0.000 2.002 228 K HA -0.219 4.102 4.320 0.000 0.000 0.209 228 K C 1.601 178.217 176.600 0.028 0.000 1.048 228 K CA 1.978 58.282 56.287 0.029 0.000 0.930 228 K CB -0.093 32.420 32.500 0.022 0.000 0.714 228 K HN 0.334 nan 8.250 nan 0.000 0.438 229 D N 0.282 120.692 120.400 0.017 0.000 2.144 229 D HA -0.112 4.529 4.640 0.000 0.000 0.200 229 D C 1.738 178.055 176.300 0.028 0.000 0.978 229 D CA 1.127 55.133 54.000 0.011 0.000 0.833 229 D CB -0.171 40.622 40.800 -0.012 0.000 0.961 229 D HN 0.310 nan 8.370 nan 0.000 0.470 230 A N 0.619 123.461 122.820 0.037 0.000 1.902 230 A HA -0.146 4.174 4.320 0.000 0.000 0.217 230 A C 2.520 180.209 177.584 0.175 0.000 1.181 230 A CA 1.328 53.425 52.037 0.102 0.000 0.623 230 A CB -0.709 18.347 19.000 0.094 0.000 0.818 230 A HN 0.154 nan 8.150 nan 0.000 0.443 231 V N -0.309 119.664 119.914 0.099 0.000 2.323 231 V HA -0.174 3.946 4.120 0.000 0.000 0.244 231 V C 3.067 179.201 176.094 0.066 0.000 1.041 231 V CA 1.782 64.126 62.300 0.072 0.000 1.025 231 V CB -1.275 30.574 31.823 0.043 0.000 0.656 231 V HN 0.607 nan 8.190 nan 0.000 0.451 232 A N -0.564 122.290 122.820 0.057 0.000 1.908 232 A HA -0.246 4.074 4.320 0.000 0.000 0.218 232 A C 2.230 179.852 177.584 0.063 0.000 1.181 232 A CA 1.863 53.928 52.037 0.045 0.000 0.627 232 A CB -0.480 18.540 19.000 0.032 0.000 0.818 232 A HN 0.504 nan 8.150 nan 0.000 0.445 233 E N -0.946 119.314 120.200 0.100 0.000 2.023 233 E HA -0.238 4.112 4.350 0.000 0.000 0.196 233 E C 1.978 178.686 176.600 0.179 0.000 1.003 233 E CA 1.777 58.264 56.400 0.144 0.000 0.809 233 E CB -0.453 29.349 29.700 0.170 0.000 0.755 233 E HN 0.578 nan 8.360 nan 0.000 0.449 234 M N 1.231 120.955 119.600 0.207 0.000 2.108 234 M HA -0.202 4.278 4.480 0.000 0.000 0.261 234 M C 1.992 178.278 176.300 -0.022 0.000 1.066 234 M CA 1.713 57.000 55.300 -0.022 0.000 1.107 234 M CB -0.254 32.236 32.600 -0.183 0.000 1.356 234 M HN -0.149 nan 8.290 nan 0.000 0.406 235 K N -0.182 120.219 120.400 0.002 0.000 2.057 235 K HA -0.140 4.180 4.320 0.000 0.000 0.207 235 K C 2.205 178.806 176.600 0.000 0.000 1.049 235 K CA 1.741 58.023 56.287 -0.008 0.000 0.931 235 K CB -0.440 32.059 32.500 -0.001 0.000 0.714 235 K HN 0.445 nan 8.250 nan 0.000 0.440 236 R N 0.027 120.537 120.500 0.017 0.000 2.081 236 R HA -0.052 4.288 4.340 0.000 0.000 0.235 236 R C 2.174 178.483 176.300 0.015 0.000 1.131 236 R CA 1.463 57.573 56.100 0.017 0.000 0.960 236 R CB -0.285 30.030 30.300 0.026 0.000 0.856 236 R HN 0.209 nan 8.270 nan 0.000 0.436 237 L N 0.098 121.334 121.223 0.020 0.000 2.017 237 L HA -0.217 4.123 4.340 0.000 0.000 0.208 237 L C 2.647 179.516 176.870 -0.001 0.000 1.073 237 L CA 1.544 56.393 54.840 0.015 0.000 0.745 237 L CB -0.386 41.683 42.059 0.017 0.000 0.894 237 L HN 0.289 nan 8.230 nan 0.000 0.432 238 M N -0.581 119.009 119.600 -0.016 0.000 2.117 238 M HA -0.214 4.266 4.480 0.000 0.000 0.262 238 M C 2.262 178.553 176.300 -0.015 0.000 1.065 238 M CA 1.739 57.025 55.300 -0.023 0.000 1.114 238 M CB -0.322 32.256 32.600 -0.037 0.000 1.361 238 M HN 0.209 nan 8.290 nan 0.000 0.408 239 L N -0.465 120.752 121.223 -0.011 0.000 2.141 239 L HA -0.167 4.174 4.340 0.000 0.000 0.209 239 L C 2.176 179.045 176.870 -0.001 0.000 1.094 239 L CA 1.200 56.035 54.840 -0.008 0.000 0.763 239 L CB -0.697 41.359 42.059 -0.005 0.000 0.908 239 L HN 0.383 nan 8.230 nan 0.000 0.437 240 E N 0.390 120.592 120.200 0.003 0.000 2.072 240 E HA -0.180 4.170 4.350 0.000 0.000 0.191 240 E C 2.309 178.913 176.600 0.007 0.000 0.985 240 E CA 1.136 57.540 56.400 0.007 0.000 0.801 240 E CB -0.099 29.608 29.700 0.012 0.000 0.750 240 E HN 0.473 nan 8.360 nan 0.000 0.452 241 A N 1.208 124.031 122.820 0.006 0.000 1.969 241 A HA -0.118 4.202 4.320 0.000 0.000 0.218 241 A C 2.081 179.666 177.584 0.002 0.000 1.169 241 A CA 0.926 52.967 52.037 0.006 0.000 0.635 241 A CB -0.122 18.881 19.000 0.005 0.000 0.810 241 A HN -0.019 nan 8.150 nan 0.000 0.445 242 R N -0.131 120.367 120.500 -0.003 0.000 2.093 242 R HA 0.029 4.369 4.340 0.000 0.000 0.224 242 R C 1.363 177.663 176.300 -0.000 0.000 1.101 242 R CA 0.943 57.041 56.100 -0.004 0.000 0.979 242 R CB -0.937 29.357 30.300 -0.009 0.000 0.877 242 R HN 0.473 nan 8.270 nan 0.000 0.441 243 G N 0.000 108.801 108.800 0.001 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 45.102 45.100 0.003 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925