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 1ixp_1_A 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 0.000 177.566 177.584 -0.030 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 E N 2.711 122.890 120.200 -0.035 0.000 2.442 3 E HA 0.169 4.558 4.350 0.066 0.000 0.262 3 E C -0.450 176.099 176.600 -0.086 0.000 1.004 3 E CA -0.289 56.084 56.400 -0.045 0.000 0.928 3 E CB 0.582 30.262 29.700 -0.033 0.000 0.937 3 E HN 0.694 nan 8.360 nan 0.000 0.446 4 L N 6.202 127.381 121.223 -0.073 0.000 2.418 4 L HA 0.133 4.512 4.340 0.066 0.000 0.274 4 L C -0.311 176.499 176.870 -0.100 0.000 1.135 4 L CA -0.089 54.694 54.840 -0.094 0.000 0.870 4 L CB 0.169 42.196 42.059 -0.054 0.000 1.154 4 L HN 0.600 nan 8.230 nan 0.000 0.462 5 L N 5.581 126.714 121.223 -0.149 0.000 2.421 5 L HA 0.448 4.827 4.340 0.066 0.000 0.263 5 L C -0.191 176.636 176.870 -0.071 0.000 1.122 5 L CA -0.532 54.244 54.840 -0.108 0.000 0.804 5 L CB 1.464 43.442 42.059 -0.134 0.000 1.150 5 L HN 0.533 nan 8.230 nan 0.000 0.457 6 L N 0.884 122.077 121.223 -0.051 0.000 2.409 6 L HA 0.643 5.022 4.340 0.066 0.000 0.272 6 L C -0.522 176.322 176.870 -0.042 0.000 0.980 6 L CA -0.225 54.588 54.840 -0.045 0.000 0.826 6 L CB 1.764 43.801 42.059 -0.036 0.000 1.268 6 L HN 0.685 nan 8.230 nan 0.000 0.407 7 G N 4.198 112.966 108.800 -0.053 0.000 2.368 7 G HA2 0.537 4.536 3.960 0.066 0.000 0.320 7 G HA3 0.537 4.536 3.960 0.066 0.000 0.320 7 G C -1.011 173.857 174.900 -0.054 0.000 1.158 7 G CA -0.322 44.745 45.100 -0.055 0.000 0.912 7 G HN 0.372 nan 8.290 nan 0.000 0.456 8 V N 3.521 123.407 119.914 -0.047 0.000 2.350 8 V HA 0.217 4.376 4.120 0.066 0.000 0.276 8 V C 0.115 176.172 176.094 -0.061 0.000 1.028 8 V CA -1.266 61.006 62.300 -0.047 0.000 0.860 8 V CB 1.282 33.087 31.823 -0.030 0.000 0.990 8 V HN 0.749 nan 8.190 nan 0.000 0.453 9 N N 5.472 124.126 118.700 -0.077 0.000 2.401 9 N HA 0.184 4.964 4.740 0.066 0.000 0.255 9 N C 0.714 176.153 175.510 -0.118 0.000 1.110 9 N CA -0.349 52.635 53.050 -0.109 0.000 0.949 9 N CB 1.138 39.541 38.487 -0.139 0.000 1.110 9 N HN 0.790 nan 8.380 nan 0.000 0.490 10 I N -0.240 120.259 120.570 -0.118 0.000 3.810 10 I HA 0.124 4.334 4.170 0.066 0.000 0.322 10 I C 0.344 176.350 176.117 -0.185 0.000 1.288 10 I CA -0.236 61.000 61.300 -0.107 0.000 1.143 10 I CB 0.023 37.984 38.000 -0.064 0.000 1.012 10 I HN 0.119 nan 8.210 nan 0.000 0.423 11 D N 2.215 122.409 120.400 -0.343 0.000 2.192 11 D HA -0.252 4.428 4.640 0.066 0.000 0.189 11 D C 1.907 177.876 176.300 -0.551 0.000 1.007 11 D CA 1.830 55.436 54.000 -0.657 0.000 0.859 11 D CB -0.427 39.751 40.800 -1.037 0.000 0.936 11 D HN 0.511 nan 8.370 nan 0.000 0.447 12 H N -0.365 118.597 119.070 -0.180 0.000 2.561 12 H HA 0.003 4.588 4.556 0.049 0.000 0.278 12 H C 2.014 177.328 175.328 -0.023 0.000 1.014 12 H CA 0.218 56.231 56.048 -0.057 0.000 1.211 12 H CB 0.108 29.886 29.762 0.028 0.000 1.365 12 H HN 0.216 nan 8.280 nan 0.000 0.594 13 I N 0.415 121.009 120.570 0.039 0.000 2.286 13 I HA -0.140 4.069 4.170 0.066 0.000 0.245 13 I C 2.557 178.702 176.117 0.047 0.000 1.104 13 I CA 0.919 62.246 61.300 0.045 0.000 1.397 13 I CB -1.084 36.930 38.000 0.024 0.000 1.072 13 I HN 0.118 nan 8.210 nan 0.000 0.417 14 A N 0.480 123.313 122.820 0.023 0.000 1.969 14 A HA -0.150 4.210 4.320 0.066 0.000 0.218 14 A C 2.396 180.039 177.584 0.099 0.000 1.169 14 A CA 2.019 54.088 52.037 0.053 0.000 0.635 14 A CB -0.949 18.089 19.000 0.063 0.000 0.810 14 A HN 0.387 nan 8.150 nan 0.000 0.445 15 T N 0.385 115.026 114.554 0.144 0.000 2.635 15 T HA -0.192 4.197 4.350 0.066 0.000 0.267 15 T C 1.786 176.548 174.700 0.103 0.000 1.040 15 T CA 1.709 63.919 62.100 0.183 0.000 1.156 15 T CB -0.431 68.605 68.868 0.279 0.000 0.863 15 T HN 0.239 nan 8.240 nan 0.000 0.430 16 L N 1.117 122.394 121.223 0.091 0.000 2.042 16 L HA -0.055 4.324 4.340 0.066 0.000 0.210 16 L C 2.564 179.450 176.870 0.026 0.000 1.076 16 L CA 1.695 56.571 54.840 0.059 0.000 0.749 16 L CB -0.631 41.468 42.059 0.066 0.000 0.893 16 L HN 0.164 nan 8.230 nan 0.000 0.432 17 R N -0.849 119.662 120.500 0.018 0.000 2.062 17 R HA -0.136 4.243 4.340 0.066 0.000 0.229 17 R C 1.885 178.151 176.300 -0.056 0.000 1.128 17 R CA 1.555 57.631 56.100 -0.039 0.000 0.960 17 R CB -0.193 30.092 30.300 -0.024 0.000 0.855 17 R HN 0.359 nan 8.270 nan 0.000 0.432 18 N N 0.862 119.555 118.700 -0.012 0.000 2.443 18 N HA -0.104 4.675 4.740 0.066 0.000 0.184 18 N C 1.373 176.871 175.510 -0.021 0.000 1.037 18 N CA 1.155 54.196 53.050 -0.016 0.000 0.896 18 N CB -0.217 38.275 38.487 0.008 0.000 0.959 18 N HN 0.337 nan 8.380 nan 0.000 0.442 19 A N -0.018 122.795 122.820 -0.012 0.000 1.972 19 A HA -0.034 4.326 4.320 0.066 0.000 0.219 19 A C 2.132 179.699 177.584 -0.028 0.000 1.169 19 A CA 1.430 53.461 52.037 -0.010 0.000 0.635 19 A CB -0.078 18.924 19.000 0.004 0.000 0.810 19 A HN 0.081 nan 8.150 nan 0.000 0.446 20 R N -2.328 118.137 120.500 -0.058 0.000 2.476 20 R HA 0.276 4.656 4.340 0.066 0.000 0.276 20 R C 0.998 177.241 176.300 -0.095 0.000 0.941 20 R CA 0.662 56.719 56.100 -0.072 0.000 1.088 20 R CB 0.089 30.336 30.300 -0.089 0.000 1.216 20 R HN 0.700 nan 8.270 nan 0.000 0.533 21 G N 1.182 109.923 108.800 -0.097 0.000 2.225 21 G HA2 -0.334 3.665 3.960 0.066 0.000 0.267 21 G HA3 -0.334 3.665 3.960 0.066 0.000 0.267 21 G C 0.300 175.124 174.900 -0.126 0.000 1.024 21 G CA 0.932 45.978 45.100 -0.090 0.000 0.784 21 G HN 0.463 nan 8.290 nan 0.000 0.507 22 T N -3.673 110.743 114.554 -0.231 0.000 2.880 22 T HA 0.767 5.156 4.350 0.066 0.000 0.279 22 T C 1.611 176.158 174.700 -0.256 0.000 0.990 22 T CA 0.352 62.260 62.100 -0.322 0.000 0.938 22 T CB 1.690 70.076 68.868 -0.805 0.000 1.206 22 T HN 1.154 nan 8.240 nan 0.000 0.573 23 A N -0.471 122.241 122.820 -0.180 0.000 2.132 23 A HA 0.319 4.678 4.320 0.066 0.000 0.213 23 A C 0.476 178.069 177.584 0.014 0.000 1.154 23 A CA 0.003 52.022 52.037 -0.031 0.000 0.753 23 A CB -0.771 18.268 19.000 0.066 0.000 0.826 23 A HN 0.833 nan 8.150 nan 0.000 0.469 24 Y N -1.088 119.224 120.300 0.020 0.000 2.420 24 Y HA 0.742 5.335 4.550 0.071 0.000 0.334 24 Y C -2.942 172.972 175.900 0.024 0.000 1.094 24 Y CA -4.179 53.934 58.100 0.022 0.000 1.126 24 Y CB 0.571 39.042 38.460 0.018 0.000 1.217 24 Y HN -0.108 nan 8.280 nan 0.000 0.462 25 P HA 0.047 nan 4.420 nan 0.000 0.274 25 P C -1.013 176.357 177.300 0.117 0.000 1.231 25 P CA -0.095 63.120 63.100 0.192 0.000 0.790 25 P CB 1.374 33.156 31.700 0.138 0.000 0.951 26 D N 2.392 122.861 120.400 0.116 0.000 2.274 26 D HA 0.193 4.872 4.640 0.066 0.000 0.239 26 D C -1.640 174.704 176.300 0.072 0.000 1.104 26 D CA -2.291 51.761 54.000 0.086 0.000 0.840 26 D CB 1.247 42.105 40.800 0.096 0.000 1.100 26 D HN 0.044 nan 8.370 nan 0.000 0.477 27 P HA -0.150 nan 4.420 nan 0.000 0.218 27 P C 1.540 178.863 177.300 0.037 0.000 1.146 27 P CA 0.573 63.691 63.100 0.029 0.000 0.813 27 P CB 0.425 32.130 31.700 0.008 0.000 0.778 28 V N -0.257 119.693 119.914 0.060 0.000 2.392 28 V HA -0.278 3.881 4.120 0.066 0.000 0.249 28 V C 2.632 178.842 176.094 0.194 0.000 1.059 28 V CA 1.911 64.263 62.300 0.087 0.000 1.051 28 V CB -1.172 30.723 31.823 0.120 0.000 0.658 28 V HN 0.228 nan 8.190 nan 0.000 0.455 29 Q N -0.064 119.851 119.800 0.192 0.000 2.049 29 Q HA -0.164 4.215 4.340 0.066 0.000 0.198 29 Q C 2.349 178.466 176.000 0.195 0.000 0.971 29 Q CA 1.718 57.660 55.803 0.231 0.000 0.833 29 Q CB -0.278 28.537 28.738 0.129 0.000 0.896 29 Q HN 0.596 nan 8.270 nan 0.000 0.434 30 A N 1.089 123.976 122.820 0.111 0.000 1.917 30 A HA -0.216 4.143 4.320 0.066 0.000 0.219 30 A C 2.314 179.931 177.584 0.056 0.000 1.182 30 A CA 1.974 54.055 52.037 0.073 0.000 0.633 30 A CB -1.122 17.903 19.000 0.043 0.000 0.819 30 A HN 0.580 nan 8.150 nan 0.000 0.448 31 A N -1.184 121.644 122.820 0.014 0.000 1.917 31 A HA -0.104 4.255 4.320 0.066 0.000 0.219 31 A C 2.021 179.560 177.584 -0.076 0.000 1.182 31 A CA 1.672 53.665 52.037 -0.074 0.000 0.633 31 A CB -0.821 18.075 19.000 -0.172 0.000 0.819 31 A HN 0.516 nan 8.150 nan 0.000 0.448 32 F N -0.144 119.809 119.950 0.004 0.000 2.102 32 F HA -0.153 4.412 4.527 0.064 0.000 0.298 32 F C 2.229 178.031 175.800 0.004 0.000 1.105 32 F CA 1.608 59.610 58.000 0.004 0.000 1.239 32 F CB -0.339 38.664 39.000 0.004 0.000 0.991 32 F HN 0.127 nan 8.300 nan 0.000 0.474 33 I N -0.137 120.551 120.570 0.198 0.000 2.127 33 I HA -0.367 3.842 4.170 0.066 0.000 0.241 33 I C 2.650 178.811 176.117 0.073 0.000 1.075 33 I CA 1.395 62.762 61.300 0.112 0.000 1.334 33 I CB -0.829 37.220 38.000 0.082 0.000 1.040 33 I HN 0.122 nan 8.210 nan 0.000 0.405 34 A N 0.277 123.128 122.820 0.051 0.000 1.902 34 A HA -0.213 4.147 4.320 0.066 0.000 0.217 34 A C 2.201 179.797 177.584 0.020 0.000 1.181 34 A CA 1.612 53.665 52.037 0.027 0.000 0.623 34 A CB -0.605 18.401 19.000 0.009 0.000 0.818 34 A HN 0.465 nan 8.150 nan 0.000 0.443 35 E N -0.440 119.768 120.200 0.013 0.000 2.204 35 E HA -0.202 4.187 4.350 0.066 0.000 0.195 35 E C 1.699 178.315 176.600 0.027 0.000 0.990 35 E CA 1.220 57.623 56.400 0.004 0.000 0.821 35 E CB -0.125 29.561 29.700 -0.023 0.000 0.750 35 E HN 0.739 nan 8.360 nan 0.000 0.477 36 Q N -0.916 118.915 119.800 0.051 0.000 2.319 36 Q HA 0.193 4.573 4.340 0.066 0.000 0.202 36 Q C 0.714 176.737 176.000 0.037 0.000 0.896 36 Q CA 0.087 55.921 55.803 0.051 0.000 0.942 36 Q CB 1.011 29.793 28.738 0.073 0.000 1.083 36 Q HN 0.088 nan 8.270 nan 0.000 0.510 37 A N -0.583 122.257 122.820 0.033 0.000 2.606 37 A HA 0.561 4.920 4.320 0.066 0.000 0.290 37 A C 1.000 178.598 177.584 0.023 0.000 1.174 37 A CA 0.315 52.369 52.037 0.029 0.000 0.958 37 A CB 0.385 19.405 19.000 0.033 0.000 1.194 37 A HN 0.294 nan 8.150 nan 0.000 0.526 38 G N -1.652 107.158 108.800 0.017 0.000 2.229 38 G HA2 0.221 4.220 3.960 0.066 0.000 0.189 38 G HA3 0.221 4.220 3.960 0.066 0.000 0.189 38 G C 0.389 175.290 174.900 0.002 0.000 1.000 38 G CA -0.074 45.032 45.100 0.011 0.000 0.663 38 G HN 1.558 nan 8.290 nan 0.000 0.493 39 A N 0.548 123.369 122.820 0.001 0.000 2.328 39 A HA 0.618 4.977 4.320 0.066 0.000 0.284 39 A C 0.763 178.342 177.584 -0.008 0.000 1.160 39 A CA 0.379 52.411 52.037 -0.008 0.000 0.818 39 A CB 0.411 19.404 19.000 -0.011 0.000 1.087 39 A HN 0.152 nan 8.150 nan 0.000 0.504 40 D N 1.518 121.912 120.400 -0.010 0.000 2.360 40 D HA 0.242 4.921 4.640 0.066 0.000 0.210 40 D C 0.696 177.004 176.300 0.012 0.000 1.047 40 D CA 1.199 55.200 54.000 0.000 0.000 0.854 40 D CB 0.811 41.611 40.800 0.000 0.000 0.936 40 D HN 0.729 nan 8.370 nan 0.000 0.514 41 G N 0.327 109.127 108.800 0.001 0.000 2.632 41 G HA2 0.435 4.435 3.960 0.066 0.000 0.292 41 G HA3 0.435 4.435 3.960 0.066 0.000 0.292 41 G C -1.605 173.286 174.900 -0.016 0.000 1.465 41 G CA -0.542 44.565 45.100 0.012 0.000 0.824 41 G HN -0.113 nan 8.290 nan 0.000 0.509 42 I N 0.978 121.537 120.570 -0.018 0.000 2.441 42 I HA 0.531 4.741 4.170 0.066 0.000 0.295 42 I C 0.022 176.119 176.117 -0.033 0.000 0.994 42 I CA -0.557 60.720 61.300 -0.039 0.000 1.144 42 I CB 1.632 39.597 38.000 -0.059 0.000 1.314 42 I HN 0.340 nan 8.210 nan 0.000 0.445 43 T N 5.842 120.364 114.554 -0.053 0.000 2.807 43 T HA 0.667 5.056 4.350 0.066 0.000 0.279 43 T C -0.316 174.343 174.700 -0.070 0.000 0.993 43 T CA -0.540 61.523 62.100 -0.061 0.000 0.970 43 T CB 1.907 70.722 68.868 -0.088 0.000 0.950 43 T HN 0.439 nan 8.240 nan 0.000 0.441 44 V N 0.948 120.835 119.914 -0.045 0.000 2.760 44 V HA 0.548 4.707 4.120 0.066 0.000 0.309 44 V C -0.840 175.281 176.094 0.045 0.000 1.077 44 V CA -1.006 61.276 62.300 -0.030 0.000 0.910 44 V CB 1.744 33.557 31.823 -0.016 0.000 1.008 44 V HN 1.046 nan 8.190 nan 0.000 0.424 45 H N 5.212 124.245 119.070 -0.062 0.000 2.541 45 H HA 0.501 5.100 4.556 0.071 0.000 0.316 45 H C -1.012 174.370 175.328 0.090 0.000 1.043 45 H CA -0.996 55.054 56.048 0.003 0.000 1.232 45 H CB 1.597 31.360 29.762 0.002 0.000 1.406 45 H HN 0.746 nan 8.280 nan 0.000 0.469 46 L N 7.447 128.831 121.223 0.268 0.000 2.328 46 L HA 0.285 4.664 4.340 0.066 0.000 0.280 46 L C -0.013 176.869 176.870 0.019 0.000 1.111 46 L CA -0.052 54.845 54.840 0.094 0.000 0.909 46 L CB -0.113 41.990 42.059 0.073 0.000 1.277 46 L HN 0.794 nan 8.230 nan 0.000 0.433 47 R N 1.917 122.282 120.500 -0.226 0.000 2.637 47 R HA 0.031 4.410 4.340 0.066 0.000 0.269 47 R C 1.048 177.265 176.300 -0.137 0.000 1.089 47 R CA -0.319 55.604 56.100 -0.295 0.000 1.177 47 R CB 1.060 31.062 30.300 -0.497 0.000 1.091 47 R HN 0.541 nan 8.270 nan 0.000 0.540 48 E N 1.202 121.348 120.200 -0.090 0.000 2.150 48 E HA -0.189 4.200 4.350 0.066 0.000 0.193 48 E C 0.558 177.115 176.600 -0.073 0.000 0.985 48 E CA 1.471 57.838 56.400 -0.056 0.000 0.814 48 E CB 0.167 29.849 29.700 -0.030 0.000 0.752 48 E HN 0.614 nan 8.360 nan 0.000 0.466 49 D N -0.085 120.252 120.400 -0.104 0.000 2.340 49 D HA -0.099 4.580 4.640 0.066 0.000 0.220 49 D C -0.023 176.200 176.300 -0.127 0.000 1.039 49 D CA -0.043 53.896 54.000 -0.101 0.000 0.866 49 D CB -0.059 40.682 40.800 -0.098 0.000 0.913 49 D HN -0.051 nan 8.370 nan 0.000 0.523 50 R N 0.527 120.931 120.500 -0.159 0.000 3.322 50 R HA -0.213 4.166 4.340 0.066 0.000 0.253 50 R C 1.258 177.432 176.300 -0.210 0.000 0.987 50 R CA 0.301 56.301 56.100 -0.166 0.000 0.666 50 R CB -2.163 28.084 30.300 -0.088 0.000 1.072 50 R HN 0.272 nan 8.270 nan 0.000 0.447 51 R N 1.262 121.554 120.500 -0.346 0.000 2.113 51 R HA -0.204 4.176 4.340 0.066 0.000 0.244 51 R C 1.388 177.550 176.300 -0.229 0.000 1.142 51 R CA 2.794 58.697 56.100 -0.328 0.000 0.953 51 R CB 0.030 30.051 30.300 -0.465 0.000 0.860 51 R HN 0.817 nan 8.270 nan 0.000 0.438 52 H N -2.525 116.507 119.070 -0.064 0.000 4.278 52 H HA 0.317 4.893 4.556 0.033 0.000 0.116 52 H C 0.564 175.861 175.328 -0.051 0.000 1.206 52 H CA -0.780 55.240 56.048 -0.046 0.000 0.893 52 H CB -0.460 29.275 29.762 -0.045 0.000 1.325 52 H HN -0.170 nan 8.280 nan 0.000 0.241 53 I N 3.954 124.782 120.570 0.429 0.000 2.826 53 I HA 0.037 4.246 4.170 0.066 0.000 0.295 53 I C 0.789 176.952 176.117 0.077 0.000 1.213 53 I CA 0.900 62.306 61.300 0.176 0.000 1.436 53 I CB -0.095 37.999 38.000 0.157 0.000 1.348 53 I HN 0.799 nan 8.210 nan 0.000 0.570 54 T N 1.778 116.353 114.554 0.036 0.000 2.919 54 T HA 0.343 4.733 4.350 0.066 0.000 0.282 54 T C 0.851 175.556 174.700 0.009 0.000 1.020 54 T CA -0.792 61.314 62.100 0.009 0.000 0.994 54 T CB 1.862 70.732 68.868 0.003 0.000 1.180 54 T HN 0.500 nan 8.240 nan 0.000 0.566 55 D N -0.272 120.129 120.400 0.002 0.000 2.144 55 D HA -0.107 4.573 4.640 0.066 0.000 0.199 55 D C 2.052 178.355 176.300 0.006 0.000 0.984 55 D CA 0.805 54.807 54.000 0.004 0.000 0.834 55 D CB -0.081 40.719 40.800 -0.000 0.000 0.955 55 D HN 0.528 nan 8.370 nan 0.000 0.465 56 R N 1.092 121.596 120.500 0.006 0.000 2.082 56 R HA -0.169 4.211 4.340 0.066 0.000 0.234 56 R C 1.490 177.797 176.300 0.011 0.000 1.136 56 R CA 1.690 57.795 56.100 0.009 0.000 0.935 56 R CB -0.139 30.167 30.300 0.010 0.000 0.842 56 R HN 0.007 nan 8.270 nan 0.000 0.430 57 D N 0.148 120.556 120.400 0.013 0.000 2.160 57 D HA -0.188 4.491 4.640 0.066 0.000 0.189 57 D C 2.010 178.313 176.300 0.006 0.000 1.003 57 D CA 1.781 55.788 54.000 0.012 0.000 0.846 57 D CB -0.538 40.272 40.800 0.016 0.000 0.949 57 D HN 0.130 nan 8.370 nan 0.000 0.446 58 V N 0.824 120.743 119.914 0.008 0.000 2.287 58 V HA -0.272 3.887 4.120 0.066 0.000 0.248 58 V C 2.591 178.686 176.094 0.001 0.000 1.053 58 V CA 2.071 64.373 62.300 0.004 0.000 1.027 58 V CB -0.527 31.302 31.823 0.010 0.000 0.646 58 V HN 0.171 nan 8.190 nan 0.000 0.447 59 R N -0.043 120.459 120.500 0.004 0.000 2.073 59 R HA -0.143 4.237 4.340 0.066 0.000 0.234 59 R C 2.209 178.511 176.300 0.004 0.000 1.134 59 R CA 2.047 58.149 56.100 0.004 0.000 0.952 59 R CB -0.293 30.010 30.300 0.006 0.000 0.850 59 R HN 0.496 nan 8.270 nan 0.000 0.433 60 I N 0.294 120.868 120.570 0.007 0.000 2.333 60 I HA -0.198 4.011 4.170 0.066 0.000 0.246 60 I C 1.957 178.071 176.117 -0.004 0.000 1.106 60 I CA 0.266 61.573 61.300 0.011 0.000 1.411 60 I CB -0.169 37.846 38.000 0.026 0.000 1.082 60 I HN 0.173 nan 8.210 nan 0.000 0.420 61 L N 0.912 122.125 121.223 -0.017 0.000 2.043 61 L HA -0.230 4.149 4.340 0.066 0.000 0.212 61 L C 2.565 179.401 176.870 -0.057 0.000 1.075 61 L CA 1.751 56.560 54.840 -0.052 0.000 0.752 61 L CB -1.000 41.032 42.059 -0.045 0.000 0.891 61 L HN 0.158 nan 8.230 nan 0.000 0.432 62 R N -0.481 120.000 120.500 -0.031 0.000 2.200 62 R HA -0.144 4.235 4.340 0.066 0.000 0.234 62 R C 1.999 178.282 176.300 -0.027 0.000 1.127 62 R CA 1.388 57.472 56.100 -0.026 0.000 0.989 62 R CB -0.108 30.184 30.300 -0.012 0.000 0.869 62 R HN 0.562 nan 8.270 nan 0.000 0.459 63 Q N -2.072 117.715 119.800 -0.022 0.000 2.378 63 Q HA 0.074 4.454 4.340 0.066 0.000 0.216 63 Q C 1.167 177.160 176.000 -0.012 0.000 0.892 63 Q CA 1.161 56.959 55.803 -0.009 0.000 0.931 63 Q CB 1.004 29.747 28.738 0.009 0.000 1.086 63 Q HN 0.487 nan 8.270 nan 0.000 0.528 64 T N -2.368 112.156 114.554 -0.050 0.000 3.000 64 T HA 0.235 4.624 4.350 0.066 0.000 0.248 64 T C 0.786 175.308 174.700 -0.297 0.000 1.034 64 T CA -0.327 61.713 62.100 -0.101 0.000 1.060 64 T CB -0.020 68.799 68.868 -0.083 0.000 0.983 64 T HN -0.025 nan 8.240 nan 0.000 0.482 65 L N 2.583 123.655 121.223 -0.251 0.000 2.525 65 L HA 0.158 4.537 4.340 0.066 0.000 0.278 65 L C 1.409 178.173 176.870 -0.175 0.000 1.218 65 L CA 0.215 54.900 54.840 -0.257 0.000 0.878 65 L CB 0.379 42.347 42.059 -0.152 0.000 1.127 65 L HN 0.216 nan 8.230 nan 0.000 0.492 66 D N -0.206 120.094 120.400 -0.167 0.000 2.366 66 D HA -0.066 4.614 4.640 0.066 0.000 0.205 66 D C 1.428 177.690 176.300 -0.062 0.000 1.022 66 D CA 0.992 54.948 54.000 -0.074 0.000 0.868 66 D CB 0.517 41.304 40.800 -0.022 0.000 0.953 66 D HN 0.740 nan 8.370 nan 0.000 0.514 67 T N -2.190 112.320 114.554 -0.074 0.000 3.412 67 T HA 0.409 4.798 4.350 0.066 0.000 0.193 67 T C 0.054 174.709 174.700 -0.074 0.000 0.810 67 T CA -0.300 61.764 62.100 -0.059 0.000 1.910 67 T CB 0.227 69.073 68.868 -0.036 0.000 1.974 67 T HN 0.093 nan 8.240 nan 0.000 0.443 68 R N -0.485 119.990 120.500 -0.042 0.000 2.664 68 R HA 0.619 4.998 4.340 0.066 0.000 0.266 68 R C -1.218 175.113 176.300 0.052 0.000 1.046 68 R CA -0.721 55.368 56.100 -0.018 0.000 0.885 68 R CB 0.825 31.080 30.300 -0.074 0.000 1.254 68 R HN 0.586 nan 8.270 nan 0.000 0.465 69 M N 1.907 121.544 119.600 0.062 0.000 2.277 69 M HA 0.436 4.955 4.480 0.066 0.000 0.350 69 M C -0.905 175.477 176.300 0.137 0.000 1.180 69 M CA -0.377 54.962 55.300 0.065 0.000 1.103 69 M CB 1.233 33.849 32.600 0.026 0.000 1.577 69 M HN 0.770 nan 8.290 nan 0.000 0.459 70 N N 5.250 124.008 118.700 0.096 0.000 2.524 70 N HA 0.305 5.084 4.740 0.066 0.000 0.261 70 N C -1.942 173.581 175.510 0.022 0.000 0.998 70 N CA -0.388 52.718 53.050 0.094 0.000 0.915 70 N CB 1.008 39.502 38.487 0.011 0.000 1.187 70 N HN 0.824 nan 8.380 nan 0.000 0.507 71 L N 2.895 124.134 121.223 0.026 0.000 2.295 71 L HA 0.319 4.699 4.340 0.066 0.000 0.288 71 L C -0.059 176.794 176.870 -0.029 0.000 1.079 71 L CA -0.328 54.516 54.840 0.007 0.000 0.830 71 L CB 0.272 42.340 42.059 0.016 0.000 1.200 71 L HN 0.517 nan 8.230 nan 0.000 0.438 72 E N 6.790 126.950 120.200 -0.067 0.000 2.289 72 E HA 0.466 4.855 4.350 0.066 0.000 0.278 72 E C -0.588 175.930 176.600 -0.136 0.000 1.032 72 E CA -0.220 56.054 56.400 -0.210 0.000 0.854 72 E CB 1.479 30.924 29.700 -0.425 0.000 1.046 72 E HN 0.554 nan 8.360 nan 0.000 0.409 73 M N -0.472 119.041 119.600 -0.145 0.000 2.694 73 M HA 0.598 5.117 4.480 0.066 0.000 0.276 73 M C -1.431 174.863 176.300 -0.009 0.000 1.167 73 M CA -1.018 54.284 55.300 0.003 0.000 0.849 73 M CB 1.387 34.010 32.600 0.038 0.000 1.705 73 M HN 0.339 nan 8.290 nan 0.000 0.504 74 A N 1.100 123.950 122.820 0.050 0.000 2.304 74 A HA 0.702 5.061 4.320 0.066 0.000 0.271 74 A C -0.108 177.493 177.584 0.028 0.000 1.091 74 A CA -0.746 51.314 52.037 0.039 0.000 0.812 74 A CB 0.562 19.597 19.000 0.058 0.000 1.056 74 A HN 0.841 nan 8.150 nan 0.000 0.489 75 V N 2.310 122.239 119.914 0.026 0.000 2.313 75 V HA 0.444 4.603 4.120 0.066 0.000 0.252 75 V C 0.514 176.620 176.094 0.020 0.000 1.112 75 V CA 0.405 62.718 62.300 0.022 0.000 0.984 75 V CB -0.758 31.078 31.823 0.022 0.000 1.157 75 V HN 1.052 nan 8.190 nan 0.000 0.493 76 T N -0.573 113.992 114.554 0.018 0.000 2.883 76 T HA 0.481 4.871 4.350 0.066 0.000 0.301 76 T C 0.607 175.314 174.700 0.012 0.000 1.158 76 T CA -0.486 61.623 62.100 0.015 0.000 1.007 76 T CB 2.423 71.300 68.868 0.016 0.000 1.186 76 T HN 0.301 nan 8.240 nan 0.000 0.499 77 E N 1.073 121.278 120.200 0.009 0.000 2.049 77 E HA -0.230 4.160 4.350 0.066 0.000 0.198 77 E C 1.758 178.362 176.600 0.007 0.000 1.007 77 E CA 2.398 58.802 56.400 0.007 0.000 0.809 77 E CB -0.371 29.332 29.700 0.005 0.000 0.749 77 E HN 0.849 nan 8.360 nan 0.000 0.450 78 E N -0.827 119.376 120.200 0.006 0.000 2.048 78 E HA -0.259 4.131 4.350 0.066 0.000 0.202 78 E C 1.954 178.558 176.600 0.008 0.000 1.021 78 E CA 2.057 58.460 56.400 0.006 0.000 0.825 78 E CB -0.164 29.538 29.700 0.004 0.000 0.756 78 E HN 0.266 nan 8.360 nan 0.000 0.454 79 M N 0.298 119.906 119.600 0.012 0.000 2.159 79 M HA -0.123 4.397 4.480 0.066 0.000 0.263 79 M C 2.480 178.788 176.300 0.013 0.000 1.063 79 M CA 1.113 56.423 55.300 0.016 0.000 1.110 79 M CB -0.905 31.710 32.600 0.025 0.000 1.374 79 M HN 0.250 nan 8.290 nan 0.000 0.411 80 L N -0.307 120.922 121.223 0.010 0.000 2.056 80 L HA -0.161 4.218 4.340 0.066 0.000 0.207 80 L C 2.733 179.605 176.870 0.005 0.000 1.078 80 L CA 1.132 55.977 54.840 0.007 0.000 0.749 80 L CB -0.771 41.292 42.059 0.007 0.000 0.901 80 L HN 0.270 nan 8.230 nan 0.000 0.433 81 A N 0.310 123.132 122.820 0.005 0.000 1.877 81 A HA -0.200 4.159 4.320 0.066 0.000 0.216 81 A C 2.194 179.780 177.584 0.003 0.000 1.186 81 A CA 1.565 53.604 52.037 0.003 0.000 0.620 81 A CB -0.694 18.308 19.000 0.003 0.000 0.822 81 A HN 0.337 nan 8.150 nan 0.000 0.443 82 I N -0.228 120.344 120.570 0.004 0.000 2.163 82 I HA -0.325 3.884 4.170 0.066 0.000 0.243 82 I C 2.989 179.108 176.117 0.004 0.000 1.085 82 I CA 1.226 62.529 61.300 0.005 0.000 1.347 82 I CB -0.374 37.631 38.000 0.008 0.000 1.044 82 I HN 0.378 nan 8.210 nan 0.000 0.408 83 A N 0.260 123.083 122.820 0.005 0.000 1.933 83 A HA -0.140 4.219 4.320 0.066 0.000 0.218 83 A C 2.391 179.973 177.584 -0.004 0.000 1.175 83 A CA 1.628 53.666 52.037 0.002 0.000 0.628 83 A CB -0.899 18.103 19.000 0.003 0.000 0.814 83 A HN 0.264 nan 8.150 nan 0.000 0.444 84 V N 0.024 119.936 119.914 -0.004 0.000 2.490 84 V HA -0.219 3.941 4.120 0.066 0.000 0.250 84 V C 2.558 178.649 176.094 -0.006 0.000 1.061 84 V CA 2.347 64.643 62.300 -0.007 0.000 1.064 84 V CB -0.626 31.194 31.823 -0.005 0.000 0.670 84 V HN 0.733 nan 8.190 nan 0.000 0.461 85 E N 0.611 120.810 120.200 -0.003 0.000 2.072 85 E HA -0.158 4.231 4.350 0.066 0.000 0.190 85 E C 2.170 178.768 176.600 -0.003 0.000 0.982 85 E CA 1.959 58.357 56.400 -0.003 0.000 0.803 85 E CB -0.421 29.278 29.700 -0.001 0.000 0.755 85 E HN 0.540 nan 8.360 nan 0.000 0.453 86 T N 0.034 114.586 114.554 -0.003 0.000 2.951 86 T HA -0.024 4.365 4.350 0.066 0.000 0.268 86 T C 0.366 175.063 174.700 -0.006 0.000 1.073 86 T CA 0.909 63.007 62.100 -0.003 0.000 1.134 86 T CB -0.156 68.713 68.868 0.000 0.000 0.884 86 T HN 0.087 nan 8.240 nan 0.000 0.479 87 K N 0.763 121.157 120.400 -0.010 0.000 3.150 87 K HA -0.105 4.254 4.320 0.066 0.000 0.267 87 K C -2.871 173.719 176.600 -0.017 0.000 1.028 87 K CA 0.072 56.349 56.287 -0.017 0.000 0.753 87 K CB -1.497 30.995 32.500 -0.013 0.000 1.288 87 K HN 0.351 nan 8.250 nan 0.000 0.473 88 P HA 0.008 nan 4.420 nan 0.000 0.271 88 P C 0.549 177.827 177.300 -0.036 0.000 1.233 88 P CA -0.241 62.857 63.100 -0.003 0.000 0.789 88 P CB 0.636 32.341 31.700 0.009 0.000 0.951 89 H N 0.501 119.483 119.070 -0.147 0.000 2.395 89 H HA 0.158 4.753 4.556 0.065 0.000 0.299 89 H C -0.047 174.950 175.328 -0.553 0.000 1.070 89 H CA 1.383 57.222 56.048 -0.347 0.000 1.356 89 H CB -0.138 29.394 29.762 -0.383 0.000 1.401 89 H HN 0.276 nan 8.280 nan 0.000 0.524 90 F N -1.612 118.283 119.950 -0.090 0.000 2.593 90 F HA 0.450 5.016 4.527 0.065 0.000 0.320 90 F C -0.758 174.972 175.800 -0.117 0.000 1.060 90 F CA -0.985 56.912 58.000 -0.173 0.000 0.940 90 F CB 1.764 40.647 39.000 -0.196 0.000 1.268 90 F HN -0.109 nan 8.300 nan 0.000 0.475 91 C N 1.733 121.099 119.300 0.111 0.000 2.608 91 C HA 0.617 5.116 4.460 0.066 0.000 0.325 91 C C -1.113 173.883 174.990 0.011 0.000 1.147 91 C CA -0.995 58.044 59.018 0.035 0.000 1.359 91 C CB 0.469 28.218 27.740 0.015 0.000 1.912 91 C HN 0.918 nan 8.230 nan 0.000 0.466 92 C N 7.778 127.061 119.300 -0.029 0.000 2.291 92 C HA 0.568 5.068 4.460 0.066 0.000 0.322 92 C C -0.245 174.713 174.990 -0.054 0.000 1.205 92 C CA -0.611 58.381 59.018 -0.045 0.000 1.495 92 C CB -1.104 26.579 27.740 -0.094 0.000 2.127 92 C HN 0.851 nan 8.230 nan 0.000 0.452 93 L N 7.041 128.264 121.223 0.001 0.000 2.410 93 L HA 0.522 4.901 4.340 0.066 0.000 0.273 93 L C 0.357 177.242 176.870 0.026 0.000 1.144 93 L CA 0.095 54.938 54.840 0.006 0.000 0.863 93 L CB 0.501 42.579 42.059 0.031 0.000 1.140 93 L HN 0.598 nan 8.230 nan 0.000 0.463 94 V N 1.712 121.610 119.914 -0.026 0.000 3.040 94 V HA 0.703 4.862 4.120 0.066 0.000 0.312 94 V C -2.729 173.384 176.094 0.031 0.000 1.115 94 V CA -2.548 59.745 62.300 -0.013 0.000 0.998 94 V CB 1.889 33.553 31.823 -0.265 0.000 1.042 94 V HN 0.455 nan 8.190 nan 0.000 0.433 95 P HA 0.510 nan 4.420 nan 0.000 0.276 95 P C -0.297 177.042 177.300 0.064 0.000 1.244 95 P CA -0.013 63.132 63.100 0.074 0.000 0.801 95 P CB 1.037 32.795 31.700 0.098 0.000 1.006 96 E N -0.540 119.696 120.200 0.061 0.000 2.703 96 E HA 0.221 4.610 4.350 0.066 0.000 0.214 96 E C 0.045 176.672 176.600 0.046 0.000 0.944 96 E CA -0.004 56.435 56.400 0.064 0.000 1.299 96 E CB 0.568 30.312 29.700 0.073 0.000 1.189 96 E HN 0.350 nan 8.360 nan 0.000 0.597 97 K N -0.568 119.858 120.400 0.043 0.000 2.469 97 K HA 0.717 5.077 4.320 0.066 0.000 0.268 97 K C 0.515 177.137 176.600 0.036 0.000 1.027 97 K CA 0.122 56.429 56.287 0.034 0.000 0.893 97 K CB 0.112 32.628 32.500 0.027 0.000 1.460 97 K HN -0.060 nan 8.250 nan 0.000 0.449 98 R N 0.392 120.910 120.500 0.030 0.000 2.189 98 R HA -0.077 4.302 4.340 0.066 0.000 0.223 98 R C 2.029 178.346 176.300 0.028 0.000 1.092 98 R CA 2.419 58.537 56.100 0.030 0.000 0.989 98 R CB -0.979 29.335 30.300 0.024 0.000 0.876 98 R HN 0.784 nan 8.270 nan 0.000 0.457 99 Q N -0.489 119.326 119.800 0.026 0.000 2.212 99 Q HA 0.046 4.426 4.340 0.066 0.000 0.199 99 Q C 1.446 177.462 176.000 0.027 0.000 0.950 99 Q CA 0.971 56.788 55.803 0.023 0.000 0.863 99 Q CB 0.425 29.174 28.738 0.020 0.000 0.944 99 Q HN 0.600 nan 8.270 nan 0.000 0.465 100 E N 0.548 120.768 120.200 0.033 0.000 2.442 100 E HA 0.052 4.441 4.350 0.066 0.000 0.195 100 E C 0.054 176.683 176.600 0.047 0.000 1.030 100 E CA -0.031 56.392 56.400 0.038 0.000 0.869 100 E CB 0.845 30.569 29.700 0.041 0.000 0.857 100 E HN 0.029 nan 8.360 nan 0.000 0.505 101 V N 1.482 121.425 119.914 0.049 0.000 2.743 101 V HA 0.183 4.342 4.120 0.066 0.000 0.301 101 V C 0.423 176.545 176.094 0.047 0.000 1.057 101 V CA -0.235 62.101 62.300 0.060 0.000 1.006 101 V CB 1.678 33.541 31.823 0.065 0.000 1.024 101 V HN 0.222 nan 8.190 nan 0.000 0.473 102 T N 1.708 116.292 114.554 0.050 0.000 2.892 102 T HA 0.461 4.850 4.350 0.066 0.000 0.280 102 T C 1.156 175.878 174.700 0.037 0.000 1.004 102 T CA 0.254 62.375 62.100 0.035 0.000 0.950 102 T CB 0.610 69.494 68.868 0.026 0.000 1.309 102 T HN 1.000 nan 8.240 nan 0.000 0.592 103 T N -1.257 113.311 114.554 0.024 0.000 3.113 103 T HA 0.138 4.528 4.350 0.066 0.000 0.263 103 T C 1.443 176.156 174.700 0.022 0.000 1.143 103 T CA 0.896 63.008 62.100 0.020 0.000 1.090 103 T CB -0.556 68.317 68.868 0.009 0.000 0.922 103 T HN 0.722 nan 8.240 nan 0.000 0.521 104 E N -0.873 119.345 120.200 0.030 0.000 2.511 104 E HA 0.366 4.755 4.350 0.066 0.000 0.209 104 E C 1.150 177.824 176.600 0.124 0.000 0.986 104 E CA 0.191 56.608 56.400 0.029 0.000 0.974 104 E CB 0.586 30.275 29.700 -0.019 0.000 1.030 104 E HN 0.527 nan 8.360 nan 0.000 0.490 105 G N 1.026 109.911 108.800 0.141 0.000 2.134 105 G HA2 -0.189 3.811 3.960 0.066 0.000 0.209 105 G HA3 -0.189 3.811 3.960 0.066 0.000 0.209 105 G C 0.332 175.360 174.900 0.213 0.000 0.993 105 G CA -0.230 44.990 45.100 0.200 0.000 0.669 105 G HN 0.403 nan 8.290 nan 0.000 0.519 106 G N -0.929 107.948 108.800 0.129 0.000 2.488 106 G HA2 0.626 4.625 3.960 0.066 0.000 0.318 106 G HA3 0.626 4.625 3.960 0.066 0.000 0.318 106 G C 0.124 175.060 174.900 0.060 0.000 1.188 106 G CA -0.868 44.238 45.100 0.010 0.000 0.944 106 G HN 0.580 nan 8.290 nan 0.000 0.495 107 L N 1.088 122.345 121.223 0.058 0.000 2.410 107 L HA 0.117 4.496 4.340 0.066 0.000 0.273 107 L C -0.264 176.626 176.870 0.033 0.000 1.144 107 L CA -0.334 54.550 54.840 0.073 0.000 0.863 107 L CB 1.092 43.205 42.059 0.089 0.000 1.140 107 L HN 0.481 nan 8.230 nan 0.000 0.463 108 D N 4.248 124.669 120.400 0.036 0.000 2.435 108 D HA 0.081 4.760 4.640 0.066 0.000 0.230 108 D C 0.707 177.020 176.300 0.022 0.000 1.215 108 D CA -0.177 53.837 54.000 0.024 0.000 0.947 108 D CB 1.012 41.827 40.800 0.025 0.000 1.048 108 D HN 0.290 nan 8.370 nan 0.000 0.512 109 V N 3.841 123.766 119.914 0.018 0.000 2.426 109 V HA -0.019 4.140 4.120 0.066 0.000 0.242 109 V C 2.400 178.504 176.094 0.016 0.000 1.036 109 V CA 1.310 63.620 62.300 0.018 0.000 1.044 109 V CB -0.580 31.252 31.823 0.016 0.000 0.688 109 V HN 0.640 nan 8.190 nan 0.000 0.462 110 A N 0.383 123.212 122.820 0.016 0.000 2.234 110 A HA -0.002 4.357 4.320 0.066 0.000 0.216 110 A C 2.011 179.603 177.584 0.014 0.000 1.167 110 A CA 1.673 53.720 52.037 0.016 0.000 0.698 110 A CB -0.630 18.381 19.000 0.018 0.000 0.779 110 A HN 0.583 nan 8.150 nan 0.000 0.475 111 G N -2.081 106.727 108.800 0.014 0.000 3.192 111 G HA2 0.301 4.300 3.960 0.066 0.000 0.239 111 G HA3 0.301 4.300 3.960 0.066 0.000 0.239 111 G C 0.669 175.577 174.900 0.013 0.000 1.084 111 G CA 0.056 45.164 45.100 0.013 0.000 0.784 111 G HN 0.525 nan 8.290 nan 0.000 0.540 112 Q N -0.091 119.717 119.800 0.014 0.000 2.144 112 Q HA 0.264 4.644 4.340 0.066 0.000 0.305 112 Q C 1.403 177.411 176.000 0.013 0.000 0.876 112 Q CA -0.444 55.367 55.803 0.014 0.000 1.130 112 Q CB 0.783 29.531 28.738 0.017 0.000 1.267 112 Q HN 0.230 nan 8.270 nan 0.000 0.433 113 R N 0.699 121.206 120.500 0.011 0.000 2.119 113 R HA -0.206 4.173 4.340 0.066 0.000 0.246 113 R C 1.079 177.384 176.300 0.009 0.000 1.146 113 R CA 1.938 58.044 56.100 0.010 0.000 0.962 113 R CB 0.031 30.336 30.300 0.009 0.000 0.863 113 R HN 0.285 nan 8.270 nan 0.000 0.442 114 D N 0.015 120.420 120.400 0.008 0.000 2.084 114 D HA -0.149 4.530 4.640 0.066 0.000 0.196 114 D C 1.694 177.999 176.300 0.008 0.000 0.985 114 D CA 1.079 55.083 54.000 0.007 0.000 0.826 114 D CB -0.178 40.626 40.800 0.006 0.000 0.978 114 D HN 0.161 nan 8.370 nan 0.000 0.456 115 K N 0.002 120.408 120.400 0.010 0.000 2.032 115 K HA -0.149 4.210 4.320 0.066 0.000 0.209 115 K C 1.905 178.512 176.600 0.012 0.000 1.048 115 K CA 1.153 57.447 56.287 0.011 0.000 0.927 115 K CB 0.042 32.550 32.500 0.013 0.000 0.712 115 K HN -0.026 nan 8.250 nan 0.000 0.441 116 M N 0.420 120.029 119.600 0.014 0.000 2.229 116 M HA -0.080 4.439 4.480 0.066 0.000 0.264 116 M C 2.145 178.452 176.300 0.013 0.000 1.063 116 M CA 1.347 56.657 55.300 0.016 0.000 1.114 116 M CB -0.966 31.645 32.600 0.017 0.000 1.387 116 M HN 0.206 nan 8.290 nan 0.000 0.420 117 R N 0.591 121.097 120.500 0.009 0.000 2.073 117 R HA -0.153 4.226 4.340 0.066 0.000 0.234 117 R C 1.628 177.931 176.300 0.006 0.000 1.134 117 R CA 1.615 57.719 56.100 0.007 0.000 0.952 117 R CB -0.008 30.294 30.300 0.004 0.000 0.850 117 R HN 0.307 nan 8.270 nan 0.000 0.433 118 D N 0.300 120.704 120.400 0.006 0.000 2.097 118 D HA -0.155 4.524 4.640 0.066 0.000 0.195 118 D C 1.769 178.072 176.300 0.006 0.000 0.989 118 D CA 1.540 55.544 54.000 0.005 0.000 0.827 118 D CB -0.323 40.480 40.800 0.005 0.000 0.966 118 D HN 0.369 nan 8.370 nan 0.000 0.456 119 A N 0.744 123.569 122.820 0.009 0.000 1.883 119 A HA -0.207 4.152 4.320 0.066 0.000 0.217 119 A C 2.622 180.212 177.584 0.010 0.000 1.186 119 A CA 1.517 53.560 52.037 0.010 0.000 0.624 119 A CB -1.027 17.982 19.000 0.014 0.000 0.822 119 A HN 0.349 nan 8.150 nan 0.000 0.444 120 C N -0.832 118.475 119.300 0.012 0.000 2.432 120 C HA -0.064 4.436 4.460 0.066 0.000 0.277 120 C C 2.731 177.725 174.990 0.007 0.000 1.249 120 C CA 1.365 60.391 59.018 0.013 0.000 1.725 120 C CB -0.942 26.807 27.740 0.015 0.000 2.028 120 C HN 0.731 nan 8.230 nan 0.000 0.477 121 K N 0.707 121.109 120.400 0.004 0.000 2.097 121 K HA -0.162 4.197 4.320 0.066 0.000 0.205 121 K C 2.371 178.970 176.600 -0.002 0.000 1.050 121 K CA 1.194 57.480 56.287 -0.000 0.000 0.938 121 K CB -0.272 32.227 32.500 -0.001 0.000 0.718 121 K HN 0.403 nan 8.250 nan 0.000 0.442 122 R N 0.624 121.124 120.500 -0.001 0.000 2.070 122 R HA -0.088 4.291 4.340 0.066 0.000 0.233 122 R C 2.365 178.662 176.300 -0.005 0.000 1.137 122 R CA 1.475 57.574 56.100 -0.002 0.000 0.945 122 R CB -0.250 30.050 30.300 0.000 0.000 0.845 122 R HN 0.213 nan 8.270 nan 0.000 0.430 123 L N 0.014 121.235 121.223 -0.003 0.000 2.141 123 L HA -0.097 4.282 4.340 0.066 0.000 0.209 123 L C 2.631 179.491 176.870 -0.017 0.000 1.094 123 L CA 1.119 55.954 54.840 -0.009 0.000 0.763 123 L CB -0.447 41.611 42.059 -0.002 0.000 0.908 123 L HN 0.335 nan 8.230 nan 0.000 0.437 124 A N -0.272 122.541 122.820 -0.012 0.000 1.930 124 A HA -0.192 4.167 4.320 0.066 0.000 0.217 124 A C 1.871 179.443 177.584 -0.021 0.000 1.175 124 A CA 1.639 53.665 52.037 -0.018 0.000 0.627 124 A CB -0.372 18.623 19.000 -0.009 0.000 0.815 124 A HN 0.335 nan 8.150 nan 0.000 0.443 125 D N 0.284 120.675 120.400 -0.015 0.000 2.219 125 D HA -0.014 4.665 4.640 0.066 0.000 0.205 125 D C 1.907 178.196 176.300 -0.017 0.000 0.970 125 D CA 1.286 55.278 54.000 -0.014 0.000 0.851 125 D CB -0.283 40.511 40.800 -0.010 0.000 0.943 125 D HN 0.446 nan 8.370 nan 0.000 0.488 126 A N -0.084 122.725 122.820 -0.020 0.000 2.235 126 A HA 0.339 4.698 4.320 0.066 0.000 0.208 126 A C 1.781 179.345 177.584 -0.033 0.000 1.172 126 A CA 1.144 53.167 52.037 -0.022 0.000 0.786 126 A CB -0.277 18.711 19.000 -0.020 0.000 0.804 126 A HN 0.259 nan 8.150 nan 0.000 0.479 127 G N -1.120 107.656 108.800 -0.041 0.000 2.141 127 G HA2 -0.207 3.793 3.960 0.066 0.000 0.242 127 G HA3 -0.207 3.793 3.960 0.066 0.000 0.242 127 G C 0.037 174.873 174.900 -0.107 0.000 0.982 127 G CA 0.208 45.273 45.100 -0.059 0.000 0.662 127 G HN 0.474 nan 8.290 nan 0.000 0.527 128 I N 0.868 121.379 120.570 -0.098 0.000 2.365 128 I HA 0.265 4.474 4.170 0.066 0.000 0.291 128 I C 0.680 176.719 176.117 -0.130 0.000 1.004 128 I CA -0.510 60.707 61.300 -0.138 0.000 1.311 128 I CB 1.306 39.260 38.000 -0.076 0.000 1.401 128 I HN 0.058 nan 8.210 nan 0.000 0.491 129 Q N 5.187 124.854 119.800 -0.221 0.000 2.337 129 Q HA 0.325 4.705 4.340 0.066 0.000 0.255 129 Q C -0.815 175.243 176.000 0.097 0.000 0.997 129 Q CA -0.471 55.303 55.803 -0.048 0.000 0.925 129 Q CB 1.815 30.496 28.738 -0.095 0.000 1.212 129 Q HN 0.434 nan 8.270 nan 0.000 0.436 130 V N 2.136 122.122 119.914 0.120 0.000 2.546 130 V HA 0.253 4.412 4.120 0.066 0.000 0.284 130 V C 0.158 176.349 176.094 0.163 0.000 1.050 130 V CA -0.244 62.122 62.300 0.109 0.000 0.981 130 V CB 1.595 33.459 31.823 0.068 0.000 0.990 130 V HN 0.669 nan 8.190 nan 0.000 0.474 131 S N 5.178 120.936 115.700 0.097 0.000 2.561 131 S HA 0.658 5.167 4.470 0.066 0.000 0.303 131 S C -0.944 173.709 174.600 0.088 0.000 1.110 131 S CA -0.664 57.599 58.200 0.105 0.000 1.034 131 S CB 0.695 63.885 63.200 -0.017 0.000 1.010 131 S HN 0.567 nan 8.310 nan 0.000 0.482 132 L N 5.170 126.451 121.223 0.097 0.000 2.257 132 L HA 0.479 4.858 4.340 0.066 0.000 0.290 132 L C -0.319 176.617 176.870 0.109 0.000 1.044 132 L CA -0.689 54.203 54.840 0.087 0.000 0.810 132 L CB 0.764 42.856 42.059 0.055 0.000 1.193 132 L HN 0.699 nan 8.230 nan 0.000 0.425 133 F N 6.695 126.633 119.950 -0.020 0.000 2.466 133 F HA 0.481 5.050 4.527 0.072 0.000 0.363 133 F C 0.151 175.943 175.800 -0.013 0.000 1.109 133 F CA -0.438 57.544 58.000 -0.030 0.000 1.161 133 F CB 0.225 39.180 39.000 -0.074 0.000 1.117 133 F HN 0.316 nan 8.300 nan 0.000 0.539 134 I N 1.991 122.270 120.570 -0.486 0.000 3.191 134 I HA 0.505 4.714 4.170 0.066 0.000 0.313 134 I C -1.020 174.887 176.117 -0.351 0.000 1.193 134 I CA -1.262 59.831 61.300 -0.346 0.000 0.968 134 I CB 1.796 39.720 38.000 -0.126 0.000 1.262 134 I HN 0.232 nan 8.210 nan 0.000 0.456 135 D N 1.947 122.239 120.400 -0.181 0.000 2.360 135 D HA 0.240 4.919 4.640 0.066 0.000 0.242 135 D C 0.244 176.498 176.300 -0.076 0.000 1.184 135 D CA -0.122 53.814 54.000 -0.107 0.000 0.930 135 D CB 1.407 42.174 40.800 -0.056 0.000 1.161 135 D HN 0.742 nan 8.370 nan 0.000 0.447 136 A N 1.317 124.102 122.820 -0.058 0.000 3.051 136 A HA 0.082 4.442 4.320 0.066 0.000 0.257 136 A C -0.027 177.549 177.584 -0.014 0.000 1.785 136 A CA -0.052 51.968 52.037 -0.029 0.000 1.420 136 A CB -0.753 18.229 19.000 -0.030 0.000 1.063 136 A HN 0.392 nan 8.150 nan 0.000 0.630 137 D N 0.301 120.699 120.400 -0.003 0.000 2.408 137 D HA 0.276 4.956 4.640 0.066 0.000 0.243 137 D C 1.297 177.625 176.300 0.048 0.000 1.075 137 D CA -0.454 53.549 54.000 0.004 0.000 0.832 137 D CB 1.077 41.874 40.800 -0.005 0.000 1.162 137 D HN 0.374 nan 8.370 nan 0.000 0.515 138 E N 3.395 123.615 120.200 0.034 0.000 2.150 138 E HA -0.236 4.153 4.350 0.066 0.000 0.193 138 E C 1.297 177.996 176.600 0.166 0.000 0.985 138 E CA 0.751 57.219 56.400 0.113 0.000 0.814 138 E CB -0.129 29.438 29.700 -0.223 0.000 0.752 138 E HN 0.787 nan 8.360 nan 0.000 0.466 139 E N 0.877 121.116 120.200 0.065 0.000 2.051 139 E HA -0.199 4.190 4.350 0.066 0.000 0.192 139 E C 2.156 178.797 176.600 0.068 0.000 0.991 139 E CA 0.984 57.422 56.400 0.063 0.000 0.799 139 E CB 0.156 29.870 29.700 0.025 0.000 0.748 139 E HN 0.136 nan 8.360 nan 0.000 0.449 140 Q N 0.291 120.121 119.800 0.049 0.000 2.079 140 Q HA -0.116 4.263 4.340 0.066 0.000 0.200 140 Q C 2.428 178.450 176.000 0.038 0.000 0.974 140 Q CA 1.001 56.823 55.803 0.031 0.000 0.840 140 Q CB -0.172 28.570 28.738 0.008 0.000 0.898 140 Q HN 0.476 nan 8.270 nan 0.000 0.430 141 I N 0.834 121.446 120.570 0.070 0.000 2.208 141 I HA -0.297 3.912 4.170 0.066 0.000 0.245 141 I C 2.431 178.557 176.117 0.015 0.000 1.097 141 I CA 1.170 62.502 61.300 0.053 0.000 1.363 141 I CB -0.217 37.865 38.000 0.136 0.000 1.051 141 I HN 0.103 nan 8.210 nan 0.000 0.413 142 K N 1.496 121.956 120.400 0.100 0.000 2.025 142 K HA -0.093 4.266 4.320 0.066 0.000 0.207 142 K C 2.078 178.688 176.600 0.017 0.000 1.049 142 K CA 1.729 58.051 56.287 0.059 0.000 0.933 142 K CB -0.466 32.136 32.500 0.170 0.000 0.714 142 K HN 0.257 nan 8.250 nan 0.000 0.438 143 A N 0.592 123.430 122.820 0.030 0.000 1.908 143 A HA -0.090 4.270 4.320 0.066 0.000 0.218 143 A C 2.370 179.955 177.584 0.002 0.000 1.181 143 A CA 2.153 54.199 52.037 0.016 0.000 0.627 143 A CB -1.136 17.876 19.000 0.020 0.000 0.818 143 A HN 0.421 nan 8.150 nan 0.000 0.445 144 A N -0.062 122.757 122.820 -0.001 0.000 1.883 144 A HA 0.072 4.431 4.320 0.066 0.000 0.217 144 A C 2.537 180.107 177.584 -0.023 0.000 1.186 144 A CA 2.448 54.481 52.037 -0.007 0.000 0.624 144 A CB -1.119 17.875 19.000 -0.010 0.000 0.822 144 A HN 1.117 nan 8.150 nan 0.000 0.444 145 A N -0.364 122.427 122.820 -0.048 0.000 1.877 145 A HA -0.182 4.178 4.320 0.066 0.000 0.216 145 A C 1.908 179.466 177.584 -0.044 0.000 1.186 145 A CA 1.653 53.650 52.037 -0.068 0.000 0.620 145 A CB -0.618 18.314 19.000 -0.114 0.000 0.822 145 A HN 0.635 nan 8.150 nan 0.000 0.443 146 E N -0.237 119.945 120.200 -0.030 0.000 2.204 146 E HA -0.132 4.258 4.350 0.066 0.000 0.195 146 E C 1.726 178.319 176.600 -0.011 0.000 0.990 146 E CA 1.451 57.841 56.400 -0.017 0.000 0.821 146 E CB -0.290 29.406 29.700 -0.006 0.000 0.750 146 E HN 0.659 nan 8.360 nan 0.000 0.477 147 V N -3.067 116.842 119.914 -0.008 0.000 3.623 147 V HA 0.339 4.499 4.120 0.066 0.000 0.271 147 V C 1.223 177.315 176.094 -0.004 0.000 1.248 147 V CA 0.581 62.880 62.300 -0.002 0.000 1.156 147 V CB -0.207 31.619 31.823 0.004 0.000 0.870 147 V HN 0.274 nan 8.190 nan 0.000 0.453 148 G N -0.285 108.509 108.800 -0.011 0.000 2.141 148 G HA2 -0.060 3.939 3.960 0.066 0.000 0.242 148 G HA3 -0.060 3.939 3.960 0.066 0.000 0.242 148 G C 0.327 175.225 174.900 -0.003 0.000 0.982 148 G CA 0.140 45.233 45.100 -0.012 0.000 0.662 148 G HN 1.637 nan 8.290 nan 0.000 0.527 149 A N 0.668 123.491 122.820 0.004 0.000 2.425 149 A HA 0.701 5.060 4.320 0.066 0.000 0.249 149 A C -0.009 177.584 177.584 0.016 0.000 1.084 149 A CA -0.382 51.673 52.037 0.031 0.000 0.781 149 A CB 0.727 19.754 19.000 0.044 0.000 1.019 149 A HN 0.166 nan 8.150 nan 0.000 0.490 150 P HA 0.113 nan 4.420 nan 0.000 0.230 150 P C -0.239 176.960 177.300 -0.167 0.000 1.168 150 P CA 0.820 63.899 63.100 -0.034 0.000 0.793 150 P CB 0.195 31.932 31.700 0.062 0.000 0.851 151 F N 0.561 120.490 119.950 -0.034 0.000 2.620 151 F HA 0.538 5.106 4.527 0.068 0.000 0.320 151 F C 0.363 176.140 175.800 -0.038 0.000 1.069 151 F CA -1.233 56.736 58.000 -0.053 0.000 0.953 151 F CB 1.899 40.862 39.000 -0.061 0.000 1.322 151 F HN -0.298 nan 8.300 nan 0.000 0.479 152 I N -0.927 119.757 120.570 0.191 0.000 2.752 152 I HA 0.592 4.801 4.170 0.066 0.000 0.295 152 I C -1.596 174.584 176.117 0.105 0.000 1.219 152 I CA -0.735 60.625 61.300 0.099 0.000 1.030 152 I CB 2.402 40.417 38.000 0.025 0.000 1.259 152 I HN 0.651 nan 8.210 nan 0.000 0.423 153 E N 6.339 126.592 120.200 0.088 0.000 2.155 153 E HA 0.521 4.910 4.350 0.066 0.000 0.264 153 E C -1.176 175.422 176.600 -0.002 0.000 0.886 153 E CA -0.764 55.701 56.400 0.108 0.000 0.752 153 E CB 1.508 31.342 29.700 0.223 0.000 1.133 153 E HN 0.685 nan 8.360 nan 0.000 0.414 154 I N 3.843 124.409 120.570 -0.007 0.000 2.588 154 I HA 0.017 4.226 4.170 0.066 0.000 0.283 154 I C 0.666 176.754 176.117 -0.048 0.000 1.119 154 I CA -0.102 61.156 61.300 -0.070 0.000 1.419 154 I CB 0.498 38.483 38.000 -0.024 0.000 1.394 154 I HN 0.593 nan 8.210 nan 0.000 0.562 155 H N 5.338 124.207 119.070 -0.336 0.000 3.015 155 H HA 0.077 4.672 4.556 0.065 0.000 0.268 155 H C 0.735 176.046 175.328 -0.029 0.000 1.113 155 H CA -0.511 55.388 56.048 -0.250 0.000 1.479 155 H CB 0.744 30.230 29.762 -0.460 0.000 1.493 155 H HN 0.748 nan 8.280 nan 0.000 0.486 156 T N 0.753 115.492 114.554 0.310 0.000 3.144 156 T HA 0.087 4.476 4.350 0.066 0.000 0.249 156 T C 1.977 176.812 174.700 0.225 0.000 1.089 156 T CA 0.102 62.323 62.100 0.202 0.000 0.989 156 T CB 0.380 69.368 68.868 0.200 0.000 0.992 156 T HN 0.656 nan 8.240 nan 0.000 0.540 157 G N 0.865 109.725 108.800 0.099 0.000 2.421 157 G HA2 -0.214 3.785 3.960 0.066 0.000 0.216 157 G HA3 -0.214 3.785 3.960 0.066 0.000 0.216 157 G C 1.722 176.570 174.900 -0.086 0.000 1.171 157 G CA 0.867 45.967 45.100 0.001 0.000 0.775 157 G HN 0.593 nan 8.290 nan 0.000 0.543 158 C N -0.534 118.623 119.300 -0.237 0.000 2.413 158 C HA -0.072 4.427 4.460 0.066 0.000 0.276 158 C C 2.440 177.430 174.990 0.001 0.000 1.248 158 C CA 0.885 59.835 59.018 -0.114 0.000 1.742 158 C CB -1.038 26.624 27.740 -0.131 0.000 2.017 158 C HN 0.600 nan 8.230 nan 0.000 0.481 159 Y N 1.956 122.216 120.300 -0.066 0.000 2.163 159 Y HA -0.071 4.518 4.550 0.064 0.000 0.288 159 Y C 2.387 178.293 175.900 0.011 0.000 1.136 159 Y CA 1.675 59.764 58.100 -0.018 0.000 1.147 159 Y CB -0.696 37.761 38.460 -0.004 0.000 0.987 159 Y HN 0.204 nan 8.280 nan 0.000 0.509 160 A N 0.465 123.278 122.820 -0.013 0.000 1.908 160 A HA -0.213 4.147 4.320 0.066 0.000 0.218 160 A C 1.610 179.129 177.584 -0.108 0.000 1.181 160 A CA 2.081 54.067 52.037 -0.086 0.000 0.627 160 A CB -0.844 18.235 19.000 0.132 0.000 0.818 160 A HN 0.616 nan 8.150 nan 0.000 0.445 161 D N 0.277 120.647 120.400 -0.051 0.000 2.336 161 D HA 0.304 4.983 4.640 0.066 0.000 0.229 161 D C 0.749 177.010 176.300 -0.065 0.000 1.061 161 D CA 0.694 54.670 54.000 -0.041 0.000 0.875 161 D CB -0.499 40.294 40.800 -0.012 0.000 0.904 161 D HN 0.458 nan 8.370 nan 0.000 0.525 162 A N 0.992 123.746 122.820 -0.110 0.000 2.584 162 A HA -0.087 4.272 4.320 0.066 0.000 0.239 162 A C 1.253 178.793 177.584 -0.072 0.000 1.043 162 A CA 0.301 52.282 52.037 -0.093 0.000 0.756 162 A CB 0.336 19.255 19.000 -0.135 0.000 0.963 162 A HN 0.065 nan 8.150 nan 0.000 0.511 163 K N 0.570 120.942 120.400 -0.046 0.000 2.314 163 K HA 0.048 4.407 4.320 0.066 0.000 0.198 163 K C 0.648 177.228 176.600 -0.033 0.000 1.045 163 K CA 1.290 57.556 56.287 -0.035 0.000 0.988 163 K CB 0.136 32.622 32.500 -0.024 0.000 0.783 163 K HN 0.898 nan 8.250 nan 0.000 0.484 164 T N -2.307 112.228 114.554 -0.032 0.000 2.906 164 T HA 0.209 4.598 4.350 0.066 0.000 0.295 164 T C 0.085 174.770 174.700 -0.026 0.000 1.075 164 T CA -0.942 61.144 62.100 -0.025 0.000 1.005 164 T CB 1.904 70.763 68.868 -0.016 0.000 1.136 164 T HN -0.220 nan 8.240 nan 0.000 0.498 165 D N 1.023 121.412 120.400 -0.018 0.000 2.178 165 D HA -0.038 4.641 4.640 0.066 0.000 0.201 165 D C 2.261 178.562 176.300 0.001 0.000 0.980 165 D CA 1.604 55.598 54.000 -0.010 0.000 0.842 165 D CB -0.512 40.287 40.800 -0.003 0.000 0.948 165 D HN 0.756 nan 8.370 nan 0.000 0.472 166 A N 0.969 123.789 122.820 0.001 0.000 1.930 166 A HA -0.200 4.160 4.320 0.066 0.000 0.217 166 A C 2.125 179.714 177.584 0.009 0.000 1.175 166 A CA 1.633 53.674 52.037 0.007 0.000 0.627 166 A CB -0.514 18.487 19.000 0.003 0.000 0.815 166 A HN 0.268 nan 8.150 nan 0.000 0.443 167 E N -0.531 119.669 120.200 -0.000 0.000 2.106 167 E HA -0.261 4.128 4.350 0.066 0.000 0.192 167 E C 2.164 178.771 176.600 0.011 0.000 0.984 167 E CA 1.300 57.700 56.400 0.000 0.000 0.806 167 E CB -0.167 29.526 29.700 -0.012 0.000 0.750 167 E HN 0.771 nan 8.360 nan 0.000 0.458 168 Q N -0.047 119.753 119.800 -0.001 0.000 2.046 168 Q HA -0.142 4.237 4.340 0.066 0.000 0.200 168 Q C 2.102 178.167 176.000 0.108 0.000 0.975 168 Q CA 1.387 57.196 55.803 0.009 0.000 0.836 168 Q CB -0.183 28.512 28.738 -0.072 0.000 0.896 168 Q HN 0.339 nan 8.270 nan 0.000 0.428 169 A N 0.799 123.664 122.820 0.076 0.000 1.940 169 A HA -0.281 4.078 4.320 0.066 0.000 0.219 169 A C 1.991 179.619 177.584 0.074 0.000 1.176 169 A CA 1.734 53.821 52.037 0.084 0.000 0.631 169 A CB -0.761 18.269 19.000 0.051 0.000 0.814 169 A HN 0.623 nan 8.150 nan 0.000 0.446 170 Q N -0.607 119.225 119.800 0.054 0.000 2.030 170 Q HA -0.229 4.150 4.340 0.066 0.000 0.204 170 Q C 1.790 177.821 176.000 0.052 0.000 0.986 170 Q CA 1.770 57.596 55.803 0.039 0.000 0.843 170 Q CB -0.188 28.564 28.738 0.023 0.000 0.904 170 Q HN 0.605 nan 8.270 nan 0.000 0.420 171 E N 0.697 120.947 120.200 0.084 0.000 2.204 171 E HA -0.171 4.218 4.350 0.066 0.000 0.195 171 E C 2.037 178.699 176.600 0.103 0.000 0.990 171 E CA 0.552 57.016 56.400 0.106 0.000 0.821 171 E CB -0.242 29.559 29.700 0.167 0.000 0.750 171 E HN 0.452 nan 8.360 nan 0.000 0.477 172 L N 0.348 121.655 121.223 0.141 0.000 2.005 172 L HA -0.163 4.217 4.340 0.066 0.000 0.207 172 L C 2.312 179.173 176.870 -0.014 0.000 1.072 172 L CA 1.445 56.300 54.840 0.024 0.000 0.744 172 L CB -0.416 41.700 42.059 0.093 0.000 0.895 172 L HN 0.073 nan 8.230 nan 0.000 0.433 173 A N 0.055 122.884 122.820 0.015 0.000 1.883 173 A HA -0.296 4.063 4.320 0.066 0.000 0.217 173 A C 2.374 179.954 177.584 -0.007 0.000 1.186 173 A CA 1.988 54.026 52.037 0.002 0.000 0.624 173 A CB -0.703 18.302 19.000 0.008 0.000 0.822 173 A HN 0.498 nan 8.150 nan 0.000 0.444 174 R N -0.201 120.296 120.500 -0.005 0.000 2.080 174 R HA -0.138 4.241 4.340 0.066 0.000 0.236 174 R C 2.019 178.309 176.300 -0.017 0.000 1.137 174 R CA 2.019 58.112 56.100 -0.012 0.000 0.943 174 R CB -0.477 29.817 30.300 -0.010 0.000 0.846 174 R HN 0.538 nan 8.270 nan 0.000 0.431 175 I N 0.885 121.436 120.570 -0.031 0.000 2.163 175 I HA -0.297 3.913 4.170 0.066 0.000 0.243 175 I C 2.658 178.754 176.117 -0.035 0.000 1.085 175 I CA 1.484 62.755 61.300 -0.049 0.000 1.347 175 I CB -0.487 37.447 38.000 -0.110 0.000 1.044 175 I HN 0.376 nan 8.210 nan 0.000 0.408 176 A N 0.719 123.516 122.820 -0.038 0.000 1.877 176 A HA -0.229 4.130 4.320 0.066 0.000 0.216 176 A C 2.330 179.916 177.584 0.005 0.000 1.186 176 A CA 1.692 53.717 52.037 -0.021 0.000 0.620 176 A CB -0.475 18.512 19.000 -0.022 0.000 0.822 176 A HN 0.331 nan 8.150 nan 0.000 0.443 177 K N -0.421 119.984 120.400 0.007 0.000 2.097 177 K HA -0.033 4.327 4.320 0.066 0.000 0.205 177 K C 2.332 178.972 176.600 0.066 0.000 1.050 177 K CA 0.977 57.279 56.287 0.024 0.000 0.938 177 K CB -0.317 32.182 32.500 -0.001 0.000 0.718 177 K HN 0.451 nan 8.250 nan 0.000 0.442 178 A N 1.830 124.684 122.820 0.056 0.000 1.877 178 A HA -0.157 4.202 4.320 0.066 0.000 0.216 178 A C 2.428 180.080 177.584 0.113 0.000 1.186 178 A CA 1.957 54.059 52.037 0.108 0.000 0.620 178 A CB -0.776 18.257 19.000 0.055 0.000 0.822 178 A HN 0.326 nan 8.150 nan 0.000 0.443 179 A N -0.837 122.014 122.820 0.051 0.000 1.873 179 A HA -0.166 4.194 4.320 0.066 0.000 0.218 179 A C 2.328 179.932 177.584 0.033 0.000 1.193 179 A CA 2.604 54.657 52.037 0.027 0.000 0.629 179 A CB -1.548 17.457 19.000 0.010 0.000 0.826 179 A HN 0.463 nan 8.150 nan 0.000 0.447 180 T N -0.743 113.842 114.554 0.053 0.000 2.720 180 T HA -0.173 4.216 4.350 0.066 0.000 0.268 180 T C 1.626 176.382 174.700 0.093 0.000 1.037 180 T CA 1.674 63.808 62.100 0.057 0.000 1.144 180 T CB -0.418 68.487 68.868 0.062 0.000 0.864 180 T HN 0.461 nan 8.240 nan 0.000 0.444 181 F N 2.360 122.296 119.950 -0.022 0.000 2.102 181 F HA 0.049 4.615 4.527 0.065 0.000 0.298 181 F C 2.482 178.267 175.800 -0.026 0.000 1.105 181 F CA 0.751 58.737 58.000 -0.023 0.000 1.239 181 F CB -1.001 37.986 39.000 -0.022 0.000 0.991 181 F HN 0.149 nan 8.300 nan 0.000 0.474 182 A N 0.480 123.189 122.820 -0.184 0.000 1.908 182 A HA -0.080 4.279 4.320 0.066 0.000 0.218 182 A C 2.456 179.894 177.584 -0.243 0.000 1.181 182 A CA 2.016 53.882 52.037 -0.285 0.000 0.627 182 A CB -1.605 17.322 19.000 -0.122 0.000 0.818 182 A HN 0.517 nan 8.150 nan 0.000 0.445 183 A N 0.364 123.097 122.820 -0.144 0.000 1.933 183 A HA -0.098 4.262 4.320 0.066 0.000 0.218 183 A C 2.384 179.889 177.584 -0.132 0.000 1.175 183 A CA 2.206 54.172 52.037 -0.119 0.000 0.628 183 A CB -1.014 17.948 19.000 -0.063 0.000 0.814 183 A HN 1.128 nan 8.150 nan 0.000 0.444 184 S N -1.370 114.248 115.700 -0.137 0.000 2.595 184 S HA 0.072 4.582 4.470 0.066 0.000 0.235 184 S C 0.936 175.431 174.600 -0.175 0.000 0.974 184 S CA 0.994 59.125 58.200 -0.115 0.000 0.942 184 S CB -0.177 62.995 63.200 -0.047 0.000 0.766 184 S HN 0.194 nan 8.310 nan 0.000 0.536 185 L N 0.670 121.741 121.223 -0.253 0.000 2.808 185 L HA 0.493 4.872 4.340 0.066 0.000 0.246 185 L C 1.642 178.405 176.870 -0.179 0.000 1.153 185 L CA 0.620 55.310 54.840 -0.250 0.000 0.956 185 L CB -0.133 41.700 42.059 -0.378 0.000 1.270 185 L HN 0.494 nan 8.230 nan 0.000 0.528 186 G N -0.257 108.448 108.800 -0.159 0.000 2.141 186 G HA2 -0.250 3.749 3.960 0.066 0.000 0.242 186 G HA3 -0.250 3.749 3.960 0.066 0.000 0.242 186 G C 0.255 175.046 174.900 -0.181 0.000 0.982 186 G CA 0.173 45.186 45.100 -0.145 0.000 0.662 186 G HN 0.245 nan 8.290 nan 0.000 0.527 187 L N -0.058 121.048 121.223 -0.196 0.000 2.357 187 L HA 0.571 4.951 4.340 0.066 0.000 0.273 187 L C 0.734 177.443 176.870 -0.268 0.000 1.080 187 L CA -0.744 53.960 54.840 -0.226 0.000 0.803 187 L CB 1.230 43.185 42.059 -0.173 0.000 1.174 187 L HN 0.001 nan 8.230 nan 0.000 0.443 188 K N 1.454 121.586 120.400 -0.446 0.000 2.130 188 K HA 0.563 4.922 4.320 0.066 0.000 0.268 188 K C -0.967 175.519 176.600 -0.189 0.000 0.983 188 K CA -0.548 55.464 56.287 -0.458 0.000 0.893 188 K CB 2.279 34.136 32.500 -1.073 0.000 1.066 188 K HN 0.371 nan 8.250 nan 0.000 0.450 189 V N 2.332 122.243 119.914 -0.005 0.000 2.531 189 V HA 0.494 4.653 4.120 0.066 0.000 0.301 189 V C -1.178 175.004 176.094 0.147 0.000 1.034 189 V CA -0.635 61.713 62.300 0.081 0.000 0.865 189 V CB 1.483 33.319 31.823 0.022 0.000 0.995 189 V HN 0.685 nan 8.190 nan 0.000 0.424 190 N N 3.748 122.539 118.700 0.152 0.000 2.518 190 N HA 0.978 5.757 4.740 0.066 0.000 0.284 190 N C -0.157 175.405 175.510 0.085 0.000 1.230 190 N CA 0.196 53.314 53.050 0.114 0.000 0.941 190 N CB 2.103 40.630 38.487 0.067 0.000 1.219 190 N HN 1.193 nan 8.380 nan 0.000 0.560 191 A N -1.875 120.992 122.820 0.079 0.000 2.594 191 A HA 0.776 5.136 4.320 0.066 0.000 0.307 191 A C 0.258 177.908 177.584 0.110 0.000 1.203 191 A CA 0.157 52.254 52.037 0.101 0.000 0.644 191 A CB 0.716 19.747 19.000 0.051 0.000 1.349 191 A HN 0.825 nan 8.150 nan 0.000 0.510 192 G N -1.615 107.273 108.800 0.146 0.000 2.813 192 G HA2 -0.025 3.975 3.960 0.066 0.000 0.194 192 G HA3 -0.025 3.975 3.960 0.066 0.000 0.194 192 G C 0.146 175.156 174.900 0.182 0.000 1.010 192 G CA 0.349 45.523 45.100 0.122 0.000 0.771 192 G HN 1.438 nan 8.290 nan 0.000 0.485 193 H N 1.666 120.851 119.070 0.192 0.000 3.046 193 H HA 0.395 4.991 4.556 0.067 0.000 0.303 193 H C 1.601 177.065 175.328 0.226 0.000 1.002 193 H CA 1.734 57.906 56.048 0.207 0.000 1.460 193 H CB 0.412 30.362 29.762 0.312 0.000 1.493 193 H HN 1.383 nan 8.280 nan 0.000 0.559 194 G N 4.545 113.543 108.800 0.331 0.000 2.234 194 G HA2 -0.264 3.735 3.960 0.066 0.000 0.260 194 G HA3 -0.264 3.735 3.960 0.066 0.000 0.260 194 G C 0.574 175.603 174.900 0.214 0.000 0.987 194 G CA 0.262 45.557 45.100 0.324 0.000 0.625 194 G HN 0.619 nan 8.290 nan 0.000 0.532 195 L N 1.774 123.108 121.223 0.186 0.000 2.485 195 L HA 0.468 4.847 4.340 0.066 0.000 0.275 195 L C 1.335 178.233 176.870 0.047 0.000 1.207 195 L CA 0.950 55.875 54.840 0.141 0.000 0.855 195 L CB 0.538 42.656 42.059 0.097 0.000 1.114 195 L HN 0.534 nan 8.230 nan 0.000 0.485 196 T N -1.885 112.692 114.554 0.039 0.000 2.831 196 T HA 0.327 4.716 4.350 0.066 0.000 0.287 196 T C 0.730 175.371 174.700 -0.099 0.000 1.070 196 T CA -0.612 61.476 62.100 -0.020 0.000 1.010 196 T CB 0.608 69.552 68.868 0.128 0.000 1.264 196 T HN 0.354 nan 8.240 nan 0.000 0.532 197 Y N -0.398 119.893 120.300 -0.014 0.000 2.497 197 Y HA 0.029 4.616 4.550 0.061 0.000 0.292 197 Y C 2.317 178.039 175.900 -0.296 0.000 1.137 197 Y CA 1.337 59.342 58.100 -0.159 0.000 1.285 197 Y CB -0.483 37.834 38.460 -0.237 0.000 0.991 197 Y HN 0.768 nan 8.280 nan 0.000 0.556 198 H N -1.645 117.520 119.070 0.158 0.000 2.639 198 H HA 0.082 4.676 4.556 0.064 0.000 0.267 198 H C 1.218 176.600 175.328 0.091 0.000 0.958 198 H CA 0.905 57.019 56.048 0.110 0.000 1.221 198 H CB 0.139 29.950 29.762 0.082 0.000 1.446 198 H HN 0.459 nan 8.280 nan 0.000 0.512 199 N N 0.038 118.846 118.700 0.180 0.000 2.200 199 N HA 0.004 4.783 4.740 0.066 0.000 0.224 199 N C 0.960 176.617 175.510 0.245 0.000 1.179 199 N CA 0.128 53.303 53.050 0.209 0.000 0.877 199 N CB 0.631 39.191 38.487 0.122 0.000 1.072 199 N HN 0.035 nan 8.380 nan 0.000 0.519 200 V N 1.481 121.468 119.914 0.122 0.000 2.453 200 V HA -0.129 4.031 4.120 0.066 0.000 0.247 200 V C 2.271 178.399 176.094 0.056 0.000 1.048 200 V CA 1.661 64.002 62.300 0.068 0.000 1.049 200 V CB -0.395 31.414 31.823 -0.024 0.000 0.672 200 V HN 0.213 nan 8.190 nan 0.000 0.457 201 K N 0.075 120.512 120.400 0.062 0.000 2.044 201 K HA -0.192 4.168 4.320 0.066 0.000 0.210 201 K C 2.263 178.889 176.600 0.044 0.000 1.049 201 K CA 1.695 58.010 56.287 0.047 0.000 0.927 201 K CB -0.525 32.005 32.500 0.052 0.000 0.713 201 K HN 0.574 nan 8.250 nan 0.000 0.443 202 A N 1.325 124.191 122.820 0.076 0.000 1.940 202 A HA -0.186 4.173 4.320 0.066 0.000 0.219 202 A C 1.999 179.560 177.584 -0.038 0.000 1.176 202 A CA 1.415 53.481 52.037 0.047 0.000 0.631 202 A CB -0.459 18.616 19.000 0.126 0.000 0.814 202 A HN 0.154 nan 8.150 nan 0.000 0.446 203 I N -0.459 120.065 120.570 -0.076 0.000 2.277 203 I HA -0.132 4.077 4.170 0.066 0.000 0.243 203 I C 2.929 179.011 176.117 -0.058 0.000 1.094 203 I CA 1.264 62.487 61.300 -0.128 0.000 1.393 203 I CB -1.669 36.239 38.000 -0.152 0.000 1.078 203 I HN 0.345 nan 8.210 nan 0.000 0.417 204 A N 1.095 123.898 122.820 -0.028 0.000 2.024 204 A HA -0.144 4.215 4.320 0.066 0.000 0.220 204 A C 2.490 180.065 177.584 -0.014 0.000 1.164 204 A CA 1.914 53.941 52.037 -0.017 0.000 0.643 204 A CB -0.629 18.366 19.000 -0.009 0.000 0.806 204 A HN 0.427 nan 8.150 nan 0.000 0.451 205 A N -0.362 122.450 122.820 -0.012 0.000 2.014 205 A HA 0.174 4.533 4.320 0.066 0.000 0.218 205 A C 1.042 178.620 177.584 -0.010 0.000 1.163 205 A CA 0.262 52.295 52.037 -0.007 0.000 0.652 205 A CB -0.477 18.523 19.000 0.000 0.000 0.808 205 A HN 0.471 nan 8.150 nan 0.000 0.449 206 I N 1.306 121.863 120.570 -0.021 0.000 2.671 206 I HA -0.009 4.200 4.170 0.066 0.000 0.285 206 I C -1.435 174.678 176.117 -0.008 0.000 1.148 206 I CA -1.165 60.123 61.300 -0.019 0.000 1.386 206 I CB 0.839 38.819 38.000 -0.033 0.000 1.406 206 I HN 0.139 nan 8.210 nan 0.000 0.540 207 P HA -0.201 nan 4.420 nan 0.000 0.216 207 P C 1.056 178.363 177.300 0.011 0.000 1.150 207 P CA 1.286 64.388 63.100 0.004 0.000 0.843 207 P CB 0.218 31.920 31.700 0.004 0.000 0.787 208 E N -1.615 118.592 120.200 0.011 0.000 2.265 208 E HA -0.067 4.323 4.350 0.066 0.000 0.196 208 E C 0.631 177.255 176.600 0.041 0.000 0.996 208 E CA 0.549 56.960 56.400 0.019 0.000 0.832 208 E CB -0.659 29.046 29.700 0.009 0.000 0.756 208 E HN 0.173 nan 8.360 nan 0.000 0.491 209 M N 0.557 120.178 119.600 0.034 0.000 2.260 209 M HA -0.064 4.455 4.480 0.066 0.000 0.348 209 M C 1.257 177.611 176.300 0.089 0.000 1.342 209 M CA 0.928 56.260 55.300 0.054 0.000 1.040 209 M CB 0.255 32.867 32.600 0.019 0.000 1.810 209 M HN 0.175 nan 8.290 nan 0.000 0.453 210 H N 1.805 120.898 119.070 0.038 0.000 2.393 210 H HA 0.274 4.869 4.556 0.065 0.000 0.307 210 H C -0.272 175.080 175.328 0.040 0.000 1.038 210 H CA 0.735 56.820 56.048 0.062 0.000 1.351 210 H CB 1.017 30.866 29.762 0.144 0.000 1.464 210 H HN 0.749 nan 8.280 nan 0.000 0.575 211 E N 0.405 120.674 120.200 0.116 0.000 2.366 211 E HA 0.383 4.773 4.350 0.066 0.000 0.278 211 E C -1.647 174.956 176.600 0.005 0.000 0.923 211 E CA -0.602 55.802 56.400 0.007 0.000 0.761 211 E CB 2.169 31.883 29.700 0.023 0.000 1.231 211 E HN 0.193 nan 8.360 nan 0.000 0.443 212 L N 3.439 124.648 121.223 -0.023 0.000 2.313 212 L HA 0.487 4.866 4.340 0.066 0.000 0.283 212 L C -0.446 176.405 176.870 -0.033 0.000 1.013 212 L CA -1.010 53.821 54.840 -0.014 0.000 0.816 212 L CB 1.486 43.535 42.059 -0.016 0.000 1.236 212 L HN 0.438 nan 8.230 nan 0.000 0.419 213 N N 5.349 124.034 118.700 -0.025 0.000 2.558 213 N HA 0.462 5.241 4.740 0.066 0.000 0.233 213 N C -0.715 174.769 175.510 -0.043 0.000 1.038 213 N CA -0.072 52.948 53.050 -0.049 0.000 0.934 213 N CB 1.444 39.891 38.487 -0.066 0.000 1.175 213 N HN 0.461 nan 8.380 nan 0.000 0.512 214 I N 0.027 120.565 120.570 -0.054 0.000 2.493 214 I HA 0.445 4.654 4.170 0.066 0.000 0.298 214 I C 1.217 177.297 176.117 -0.060 0.000 0.998 214 I CA -0.545 60.721 61.300 -0.057 0.000 1.137 214 I CB 2.160 40.114 38.000 -0.076 0.000 1.310 214 I HN 0.411 nan 8.210 nan 0.000 0.445 215 G N 2.015 110.789 108.800 -0.042 0.000 2.465 215 G HA2 -0.006 3.993 3.960 0.066 0.000 0.178 215 G HA3 -0.006 3.993 3.960 0.066 0.000 0.178 215 G C 1.260 176.211 174.900 0.085 0.000 1.591 215 G CA 0.144 45.238 45.100 -0.010 0.000 0.689 215 G HN 0.665 nan 8.290 nan 0.000 0.708 216 H N 1.114 120.236 119.070 0.087 0.000 2.255 216 H HA -0.252 4.328 4.556 0.041 0.000 0.290 216 H C 2.789 178.156 175.328 0.063 0.000 1.087 216 H CA 2.457 58.583 56.048 0.130 0.000 1.213 216 H CB -0.263 29.546 29.762 0.077 0.000 1.349 216 H HN 0.289 nan 8.280 nan 0.000 0.487 217 A N 0.972 123.817 122.820 0.042 0.000 1.958 217 A HA -0.191 4.168 4.320 0.066 0.000 0.221 217 A C 2.787 180.407 177.584 0.059 0.000 1.178 217 A CA 1.918 53.964 52.037 0.016 0.000 0.642 217 A CB -0.855 18.136 19.000 -0.015 0.000 0.816 217 A HN 0.499 nan 8.150 nan 0.000 0.453 218 I N -0.203 120.373 120.570 0.010 0.000 2.133 218 I HA -0.218 3.991 4.170 0.066 0.000 0.238 218 I C 2.132 178.288 176.117 0.063 0.000 1.074 218 I CA 0.984 62.335 61.300 0.086 0.000 1.342 218 I CB -0.365 37.646 38.000 0.019 0.000 1.053 218 I HN 0.223 nan 8.210 nan 0.000 0.404 219 I N 1.191 121.764 120.570 0.006 0.000 2.335 219 I HA -0.192 4.017 4.170 0.066 0.000 0.251 219 I C 2.607 178.684 176.117 -0.066 0.000 1.129 219 I CA 1.704 62.997 61.300 -0.011 0.000 1.402 219 I CB -2.072 35.942 38.000 0.023 0.000 1.069 219 I HN 0.266 nan 8.210 nan 0.000 0.424 220 G N 0.419 109.126 108.800 -0.155 0.000 2.464 220 G HA2 -0.240 3.760 3.960 0.066 0.000 0.217 220 G HA3 -0.240 3.760 3.960 0.066 0.000 0.217 220 G C 1.866 176.741 174.900 -0.042 0.000 1.138 220 G CA 0.494 45.493 45.100 -0.168 0.000 0.793 220 G HN 0.256 nan 8.290 nan 0.000 0.539 221 R N 1.095 121.613 120.500 0.031 0.000 2.093 221 R HA 0.275 4.654 4.340 0.066 0.000 0.224 221 R C 2.663 178.963 176.300 -0.001 0.000 1.101 221 R CA 1.588 57.702 56.100 0.024 0.000 0.979 221 R CB -0.855 29.492 30.300 0.079 0.000 0.877 221 R HN 0.155 nan 8.270 nan 0.000 0.441 222 A N 0.655 123.487 122.820 0.020 0.000 1.892 222 A HA -0.176 4.184 4.320 0.066 0.000 0.218 222 A C 2.229 179.814 177.584 0.003 0.000 1.188 222 A CA 2.272 54.318 52.037 0.014 0.000 0.631 222 A CB -1.236 17.779 19.000 0.024 0.000 0.822 222 A HN 0.332 nan 8.150 nan 0.000 0.447 223 V N -2.889 117.024 119.914 -0.003 0.000 2.660 223 V HA -0.292 3.867 4.120 0.066 0.000 0.257 223 V C 2.138 178.229 176.094 -0.005 0.000 1.088 223 V CA 2.114 64.414 62.300 -0.001 0.000 1.106 223 V CB -1.014 30.807 31.823 -0.003 0.000 0.686 223 V HN 0.467 nan 8.190 nan 0.000 0.481 224 M N 1.700 121.292 119.600 -0.013 0.000 2.369 224 M HA 0.056 4.575 4.480 0.066 0.000 0.254 224 M C 2.456 178.744 176.300 -0.020 0.000 1.136 224 M CA 2.250 57.540 55.300 -0.018 0.000 1.190 224 M CB -1.501 31.083 32.600 -0.026 0.000 1.289 224 M HN 0.649 nan 8.290 nan 0.000 0.468 225 T N -1.603 112.934 114.554 -0.028 0.000 3.065 225 T HA 0.417 4.806 4.350 0.066 0.000 0.252 225 T C 0.874 175.564 174.700 -0.016 0.000 1.099 225 T CA 0.661 62.743 62.100 -0.030 0.000 1.063 225 T CB -0.060 68.776 68.868 -0.053 0.000 0.948 225 T HN 0.631 nan 8.240 nan 0.000 0.506 226 G N 0.390 109.186 108.800 -0.006 0.000 2.697 226 G HA2 -0.076 3.923 3.960 0.066 0.000 0.686 226 G HA3 -0.076 3.923 3.960 0.066 0.000 0.686 226 G C 0.053 174.962 174.900 0.014 0.000 1.179 226 G CA -0.222 44.881 45.100 0.005 0.000 0.765 226 G HN 0.262 nan 8.290 nan 0.000 0.649 227 L N 0.932 122.169 121.223 0.024 0.000 2.093 227 L HA -0.027 4.353 4.340 0.066 0.000 0.208 227 L C 2.996 179.888 176.870 0.036 0.000 1.085 227 L CA 2.495 57.356 54.840 0.034 0.000 0.755 227 L CB -0.313 41.768 42.059 0.037 0.000 0.904 227 L HN 0.878 nan 8.230 nan 0.000 0.435 228 K N 0.067 120.485 120.400 0.030 0.000 1.987 228 K HA -0.257 4.102 4.320 0.066 0.000 0.216 228 K C 1.610 178.227 176.600 0.028 0.000 1.051 228 K CA 2.256 58.561 56.287 0.029 0.000 0.942 228 K CB -0.099 32.415 32.500 0.022 0.000 0.722 228 K HN 0.313 nan 8.250 nan 0.000 0.444 229 D N 0.092 120.502 120.400 0.017 0.000 2.144 229 D HA -0.113 4.566 4.640 0.066 0.000 0.200 229 D C 1.786 178.101 176.300 0.026 0.000 0.978 229 D CA 1.186 55.192 54.000 0.010 0.000 0.833 229 D CB -0.231 40.562 40.800 -0.012 0.000 0.961 229 D HN 0.383 nan 8.370 nan 0.000 0.470 230 A N 0.723 123.566 122.820 0.039 0.000 1.883 230 A HA -0.161 4.198 4.320 0.066 0.000 0.217 230 A C 2.553 180.248 177.584 0.185 0.000 1.186 230 A CA 1.389 53.492 52.037 0.111 0.000 0.624 230 A CB -0.813 18.254 19.000 0.111 0.000 0.822 230 A HN 0.150 nan 8.150 nan 0.000 0.444 231 V N -0.247 119.730 119.914 0.105 0.000 2.307 231 V HA -0.218 3.941 4.120 0.066 0.000 0.245 231 V C 3.071 179.211 176.094 0.078 0.000 1.045 231 V CA 1.902 64.250 62.300 0.079 0.000 1.024 231 V CB -1.216 30.633 31.823 0.044 0.000 0.651 231 V HN 0.626 nan 8.190 nan 0.000 0.449 232 A N -0.666 122.193 122.820 0.064 0.000 1.940 232 A HA -0.225 4.135 4.320 0.066 0.000 0.219 232 A C 2.219 179.844 177.584 0.068 0.000 1.176 232 A CA 1.740 53.807 52.037 0.051 0.000 0.631 232 A CB -0.421 18.599 19.000 0.033 0.000 0.814 232 A HN 0.514 nan 8.150 nan 0.000 0.446 233 E N -1.016 119.245 120.200 0.102 0.000 2.051 233 E HA -0.205 4.184 4.350 0.066 0.000 0.192 233 E C 1.950 178.674 176.600 0.207 0.000 0.991 233 E CA 1.583 58.060 56.400 0.129 0.000 0.799 233 E CB -0.416 29.333 29.700 0.081 0.000 0.748 233 E HN 0.596 nan 8.360 nan 0.000 0.449 234 M N 1.213 120.978 119.600 0.275 0.000 2.108 234 M HA -0.179 4.340 4.480 0.066 0.000 0.261 234 M C 2.003 178.320 176.300 0.028 0.000 1.066 234 M CA 1.668 57.018 55.300 0.084 0.000 1.107 234 M CB -0.167 32.386 32.600 -0.080 0.000 1.356 234 M HN -0.169 nan 8.290 nan 0.000 0.406 235 K N -0.333 120.087 120.400 0.033 0.000 2.097 235 K HA -0.104 4.256 4.320 0.066 0.000 0.205 235 K C 2.195 178.806 176.600 0.018 0.000 1.050 235 K CA 1.475 57.770 56.287 0.013 0.000 0.938 235 K CB -0.361 32.146 32.500 0.011 0.000 0.718 235 K HN 0.414 nan 8.250 nan 0.000 0.442 236 R N 0.131 120.651 120.500 0.033 0.000 2.073 236 R HA -0.082 4.297 4.340 0.066 0.000 0.234 236 R C 2.078 178.394 176.300 0.027 0.000 1.134 236 R CA 1.610 57.727 56.100 0.028 0.000 0.952 236 R CB -0.332 29.986 30.300 0.031 0.000 0.850 236 R HN 0.213 nan 8.270 nan 0.000 0.433 237 L N 0.111 121.358 121.223 0.040 0.000 2.083 237 L HA -0.172 4.207 4.340 0.066 0.000 0.209 237 L C 2.668 179.548 176.870 0.017 0.000 1.083 237 L CA 1.313 56.174 54.840 0.034 0.000 0.752 237 L CB -0.296 41.795 42.059 0.054 0.000 0.899 237 L HN 0.308 nan 8.230 nan 0.000 0.433 238 M N -0.652 118.952 119.600 0.007 0.000 2.117 238 M HA -0.207 4.313 4.480 0.066 0.000 0.262 238 M C 2.180 178.478 176.300 -0.003 0.000 1.065 238 M CA 1.685 56.982 55.300 -0.005 0.000 1.114 238 M CB -0.181 32.409 32.600 -0.017 0.000 1.361 238 M HN 0.231 nan 8.290 nan 0.000 0.408 239 L N -0.779 120.444 121.223 -0.000 0.000 2.240 239 L HA -0.125 4.255 4.340 0.066 0.000 0.211 239 L C 2.088 178.960 176.870 0.004 0.000 1.106 239 L CA 1.019 55.858 54.840 -0.001 0.000 0.793 239 L CB -0.689 41.369 42.059 -0.000 0.000 0.927 239 L HN 0.361 nan 8.230 nan 0.000 0.446 240 E N 0.685 120.890 120.200 0.009 0.000 2.077 240 E HA -0.201 4.188 4.350 0.066 0.000 0.193 240 E C 2.338 178.944 176.600 0.011 0.000 0.989 240 E CA 1.154 57.561 56.400 0.011 0.000 0.800 240 E CB -0.116 29.593 29.700 0.016 0.000 0.746 240 E HN 0.465 nan 8.360 nan 0.000 0.452 241 A N 1.501 124.328 122.820 0.011 0.000 1.948 241 A HA -0.189 4.170 4.320 0.066 0.000 0.220 241 A C 1.989 179.577 177.584 0.007 0.000 1.177 241 A CA 1.221 53.265 52.037 0.011 0.000 0.636 241 A CB -0.293 18.713 19.000 0.010 0.000 0.815 241 A HN 0.024 nan 8.150 nan 0.000 0.449 242 R N -0.334 120.167 120.500 0.002 0.000 2.313 242 R HA 0.079 4.458 4.340 0.066 0.000 0.199 242 R C 0.897 177.199 176.300 0.002 0.000 0.958 242 R CA 0.705 56.805 56.100 0.000 0.000 1.047 242 R CB -0.384 29.913 30.300 -0.005 0.000 0.955 242 R HN 0.494 nan 8.270 nan 0.000 0.481 243 G N 0.000 108.803 108.800 0.005 0.000 5.446 243 G HA2 0.000 3.999 3.960 0.066 0.000 0.244 243 G HA3 0.000 3.999 3.960 0.066 0.000 0.244 243 G CA 0.000 45.103 45.100 0.005 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925