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 1ho4_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 0.000 177.573 177.584 -0.018 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.020 19.000 0.033 0.000 0.831 3 E N 3.717 123.898 120.200 -0.032 0.000 2.392 3 E HA 0.266 4.602 4.350 -0.022 0.000 0.264 3 E C -0.465 176.084 176.600 -0.086 0.000 1.024 3 E CA -0.428 55.944 56.400 -0.047 0.000 0.903 3 E CB 0.720 30.396 29.700 -0.040 0.000 0.963 3 E HN 0.727 nan 8.360 nan 0.000 0.432 4 L N 5.330 126.507 121.223 -0.076 0.000 2.540 4 L HA 0.058 4.384 4.340 -0.022 0.000 0.276 4 L C -0.375 176.424 176.870 -0.118 0.000 1.212 4 L CA 0.132 54.914 54.840 -0.097 0.000 0.893 4 L CB 0.159 42.180 42.059 -0.063 0.000 1.138 4 L HN 0.611 nan 8.230 nan 0.000 0.491 5 L N 5.462 126.582 121.223 -0.171 0.000 2.358 5 L HA 0.492 4.819 4.340 -0.022 0.000 0.268 5 L C -0.309 176.493 176.870 -0.113 0.000 1.032 5 L CA -0.671 54.078 54.840 -0.151 0.000 0.805 5 L CB 1.720 43.652 42.059 -0.211 0.000 1.253 5 L HN 0.533 nan 8.230 nan 0.000 0.452 6 L N 0.709 121.877 121.223 -0.093 0.000 2.356 6 L HA 0.650 4.977 4.340 -0.022 0.000 0.277 6 L C -0.350 176.469 176.870 -0.084 0.000 0.996 6 L CA -0.310 54.480 54.840 -0.084 0.000 0.822 6 L CB 1.748 43.765 42.059 -0.070 0.000 1.256 6 L HN 0.700 nan 8.230 nan 0.000 0.413 7 G N 4.325 113.070 108.800 -0.092 0.000 2.437 7 G HA2 0.496 4.443 3.960 -0.022 0.000 0.315 7 G HA3 0.496 4.443 3.960 -0.022 0.000 0.315 7 G C -0.914 173.934 174.900 -0.087 0.000 1.210 7 G CA -0.281 44.763 45.100 -0.093 0.000 0.943 7 G HN 0.366 nan 8.290 nan 0.000 0.471 8 V N 3.893 123.762 119.914 -0.075 0.000 2.385 8 V HA 0.181 4.288 4.120 -0.022 0.000 0.269 8 V C 0.170 176.214 176.094 -0.083 0.000 1.043 8 V CA -1.131 61.124 62.300 -0.074 0.000 0.906 8 V CB 1.168 32.959 31.823 -0.054 0.000 0.995 8 V HN 0.742 nan 8.190 nan 0.000 0.467 9 N N 5.623 124.261 118.700 -0.104 0.000 2.408 9 N HA 0.212 4.939 4.740 -0.022 0.000 0.257 9 N C 0.519 175.947 175.510 -0.136 0.000 1.064 9 N CA -0.405 52.569 53.050 -0.127 0.000 0.952 9 N CB 1.251 39.640 38.487 -0.163 0.000 1.093 9 N HN 0.762 nan 8.380 nan 0.000 0.490 10 I N -0.151 120.349 120.570 -0.116 0.000 3.855 10 I HA 0.209 4.365 4.170 -0.022 0.000 0.327 10 I C 0.231 176.265 176.117 -0.137 0.000 1.359 10 I CA -0.355 60.888 61.300 -0.096 0.000 1.142 10 I CB 0.099 38.068 38.000 -0.052 0.000 1.041 10 I HN 0.107 nan 8.210 nan 0.000 0.403 11 D N 1.939 122.181 120.400 -0.264 0.000 2.133 11 D HA -0.229 4.397 4.640 -0.022 0.000 0.192 11 D C 1.756 177.897 176.300 -0.266 0.000 1.001 11 D CA 1.768 55.471 54.000 -0.496 0.000 0.844 11 D CB -0.323 40.002 40.800 -0.792 0.000 0.944 11 D HN 0.502 nan 8.370 nan 0.000 0.447 12 H N -0.278 118.697 119.070 -0.158 0.000 2.563 12 H HA 0.044 4.634 4.556 0.057 0.000 0.272 12 H C 1.908 177.229 175.328 -0.012 0.000 1.005 12 H CA 0.023 56.048 56.048 -0.039 0.000 1.171 12 H CB 0.022 29.821 29.762 0.062 0.000 1.351 12 H HN 0.201 nan 8.280 nan 0.000 0.602 13 I N -0.032 120.588 120.570 0.082 0.000 2.286 13 I HA -0.107 4.050 4.170 -0.022 0.000 0.245 13 I C 2.421 178.575 176.117 0.061 0.000 1.104 13 I CA 0.980 62.317 61.300 0.062 0.000 1.397 13 I CB -1.071 36.952 38.000 0.038 0.000 1.072 13 I HN 0.149 nan 8.210 nan 0.000 0.417 14 A N 0.292 123.145 122.820 0.055 0.000 1.968 14 A HA -0.135 4.171 4.320 -0.022 0.000 0.217 14 A C 2.376 180.029 177.584 0.114 0.000 1.169 14 A CA 1.871 53.956 52.037 0.080 0.000 0.638 14 A CB -0.926 18.136 19.000 0.104 0.000 0.812 14 A HN 0.361 nan 8.150 nan 0.000 0.446 15 T N 0.139 114.782 114.554 0.149 0.000 2.720 15 T HA -0.145 4.191 4.350 -0.022 0.000 0.268 15 T C 1.764 176.497 174.700 0.055 0.000 1.037 15 T CA 1.641 63.820 62.100 0.132 0.000 1.144 15 T CB -0.276 68.649 68.868 0.096 0.000 0.864 15 T HN 0.274 nan 8.240 nan 0.000 0.444 16 L N 1.105 122.356 121.223 0.047 0.000 2.109 16 L HA 0.170 4.497 4.340 -0.022 0.000 0.207 16 L C 2.428 179.297 176.870 -0.002 0.000 1.086 16 L CA 1.542 56.397 54.840 0.025 0.000 0.760 16 L CB -0.663 41.420 42.059 0.040 0.000 0.910 16 L HN 0.090 nan 8.230 nan 0.000 0.437 17 R N -0.634 119.864 120.500 -0.003 0.000 2.075 17 R HA -0.131 4.196 4.340 -0.022 0.000 0.232 17 R C 1.576 177.836 176.300 -0.068 0.000 1.126 17 R CA 1.511 57.574 56.100 -0.062 0.000 0.963 17 R CB -0.155 30.124 30.300 -0.036 0.000 0.858 17 R HN 0.360 nan 8.270 nan 0.000 0.435 18 N N 0.672 119.362 118.700 -0.017 0.000 2.573 18 N HA -0.054 4.673 4.740 -0.022 0.000 0.187 18 N C 1.039 176.534 175.510 -0.026 0.000 1.107 18 N CA 0.934 53.974 53.050 -0.016 0.000 0.918 18 N CB 0.051 38.547 38.487 0.015 0.000 0.966 18 N HN 0.313 nan 8.380 nan 0.000 0.448 19 A N -0.154 122.649 122.820 -0.028 0.000 2.168 19 A HA 0.026 4.332 4.320 -0.022 0.000 0.215 19 A C 1.103 178.664 177.584 -0.038 0.000 1.152 19 A CA 0.872 52.894 52.037 -0.025 0.000 0.716 19 A CB 0.223 19.213 19.000 -0.017 0.000 0.794 19 A HN -0.009 nan 8.150 nan 0.000 0.465 20 R N -3.299 117.163 120.500 -0.064 0.000 2.922 20 R HA 0.448 4.774 4.340 -0.022 0.000 0.256 20 R C 1.069 177.319 176.300 -0.082 0.000 1.138 20 R CA 0.030 56.086 56.100 -0.074 0.000 0.995 20 R CB 0.368 30.605 30.300 -0.106 0.000 1.226 20 R HN 0.068 nan 8.270 nan 0.000 0.481 21 G N 0.080 108.836 108.800 -0.073 0.000 2.880 21 G HA2 -0.049 3.897 3.960 -0.022 0.000 0.209 21 G HA3 -0.049 3.897 3.960 -0.022 0.000 0.209 21 G C 0.263 175.110 174.900 -0.088 0.000 1.157 21 G CA 0.298 45.361 45.100 -0.062 0.000 0.779 21 G HN 0.572 nan 8.290 nan 0.000 0.539 22 T N -1.517 112.942 114.554 -0.158 0.000 2.748 22 T HA 0.452 4.789 4.350 -0.022 0.000 0.304 22 T C 1.293 175.842 174.700 -0.252 0.000 1.041 22 T CA 0.108 62.066 62.100 -0.237 0.000 1.033 22 T CB 1.746 70.324 68.868 -0.484 0.000 0.995 22 T HN 0.157 nan 8.240 nan 0.000 0.536 23 A N 0.097 122.808 122.820 -0.183 0.000 2.348 23 A HA 0.397 4.704 4.320 -0.022 0.000 0.224 23 A C 0.145 177.715 177.584 -0.022 0.000 1.227 23 A CA -0.513 51.483 52.037 -0.068 0.000 0.885 23 A CB -0.546 18.473 19.000 0.032 0.000 0.933 23 A HN 0.828 nan 8.150 nan 0.000 0.506 24 Y N -1.462 118.852 120.300 0.024 0.000 2.549 24 Y HA 0.770 5.311 4.550 -0.015 0.000 0.339 24 Y C -2.891 173.025 175.900 0.026 0.000 1.053 24 Y CA -4.038 54.077 58.100 0.025 0.000 1.105 24 Y CB 0.512 38.985 38.460 0.021 0.000 1.258 24 Y HN -0.080 nan 8.280 nan 0.000 0.478 25 P HA 0.031 nan 4.420 nan 0.000 0.275 25 P C -0.982 176.391 177.300 0.122 0.000 1.228 25 P CA -0.022 63.196 63.100 0.197 0.000 0.786 25 P CB 1.361 33.144 31.700 0.138 0.000 0.927 26 D N 2.822 123.295 120.400 0.122 0.000 2.280 26 D HA 0.179 4.806 4.640 -0.022 0.000 0.243 26 D C -1.581 174.764 176.300 0.076 0.000 1.129 26 D CA -2.289 51.766 54.000 0.092 0.000 0.848 26 D CB 1.184 42.045 40.800 0.101 0.000 1.107 26 D HN 0.070 nan 8.370 nan 0.000 0.471 27 P HA -0.160 nan 4.420 nan 0.000 0.217 27 P C 1.530 178.851 177.300 0.036 0.000 1.148 27 P CA 0.602 63.724 63.100 0.036 0.000 0.828 27 P CB 0.419 32.132 31.700 0.022 0.000 0.783 28 V N -0.167 119.780 119.914 0.055 0.000 2.407 28 V HA -0.273 3.833 4.120 -0.022 0.000 0.248 28 V C 2.672 178.861 176.094 0.159 0.000 1.055 28 V CA 2.017 64.357 62.300 0.067 0.000 1.049 28 V CB -1.203 30.681 31.823 0.103 0.000 0.662 28 V HN 0.234 nan 8.190 nan 0.000 0.455 29 Q N 0.203 120.105 119.800 0.171 0.000 2.049 29 Q HA -0.164 4.163 4.340 -0.022 0.000 0.198 29 Q C 2.314 178.418 176.000 0.173 0.000 0.971 29 Q CA 1.785 57.716 55.803 0.213 0.000 0.833 29 Q CB -0.329 28.488 28.738 0.131 0.000 0.896 29 Q HN 0.560 nan 8.270 nan 0.000 0.434 30 A N 1.261 124.142 122.820 0.101 0.000 1.903 30 A HA -0.248 4.059 4.320 -0.022 0.000 0.219 30 A C 2.358 179.972 177.584 0.051 0.000 1.191 30 A CA 2.175 54.252 52.037 0.067 0.000 0.638 30 A CB -1.272 17.753 19.000 0.041 0.000 0.823 30 A HN 0.622 nan 8.150 nan 0.000 0.451 31 A N -1.240 121.588 122.820 0.013 0.000 1.883 31 A HA -0.090 4.217 4.320 -0.022 0.000 0.217 31 A C 2.040 179.595 177.584 -0.048 0.000 1.186 31 A CA 1.651 53.650 52.037 -0.064 0.000 0.624 31 A CB -0.850 18.050 19.000 -0.166 0.000 0.822 31 A HN 0.521 nan 8.150 nan 0.000 0.444 32 F N -0.142 119.810 119.950 0.004 0.000 2.095 32 F HA -0.172 4.341 4.527 -0.024 0.000 0.298 32 F C 2.226 178.027 175.800 0.002 0.000 1.104 32 F CA 1.550 59.552 58.000 0.003 0.000 1.232 32 F CB -0.324 38.679 39.000 0.005 0.000 0.987 32 F HN 0.136 nan 8.300 nan 0.000 0.475 33 I N -0.203 120.485 120.570 0.196 0.000 2.127 33 I HA -0.358 3.799 4.170 -0.022 0.000 0.241 33 I C 2.682 178.841 176.117 0.070 0.000 1.075 33 I CA 1.333 62.698 61.300 0.107 0.000 1.334 33 I CB -0.820 37.227 38.000 0.079 0.000 1.040 33 I HN 0.116 nan 8.210 nan 0.000 0.405 34 A N 0.344 123.193 122.820 0.049 0.000 1.883 34 A HA -0.248 4.059 4.320 -0.022 0.000 0.217 34 A C 2.196 179.788 177.584 0.014 0.000 1.186 34 A CA 1.849 53.898 52.037 0.020 0.000 0.624 34 A CB -0.708 18.292 19.000 0.000 0.000 0.822 34 A HN 0.474 nan 8.150 nan 0.000 0.444 35 E N -0.668 119.539 120.200 0.012 0.000 2.265 35 E HA -0.194 4.143 4.350 -0.022 0.000 0.196 35 E C 1.722 178.340 176.600 0.028 0.000 0.996 35 E CA 1.148 57.551 56.400 0.005 0.000 0.832 35 E CB -0.097 29.595 29.700 -0.013 0.000 0.756 35 E HN 0.740 nan 8.360 nan 0.000 0.491 36 Q N -1.059 118.772 119.800 0.052 0.000 2.319 36 Q HA 0.196 4.522 4.340 -0.022 0.000 0.202 36 Q C 0.814 176.833 176.000 0.031 0.000 0.896 36 Q CA 0.079 55.911 55.803 0.048 0.000 0.942 36 Q CB 1.047 29.826 28.738 0.068 0.000 1.083 36 Q HN 0.099 nan 8.270 nan 0.000 0.510 37 A N -0.750 122.086 122.820 0.025 0.000 2.538 37 A HA 0.561 4.867 4.320 -0.022 0.000 0.269 37 A C 1.063 178.654 177.584 0.012 0.000 1.231 37 A CA 0.393 52.442 52.037 0.020 0.000 0.948 37 A CB 0.455 19.470 19.000 0.025 0.000 1.110 37 A HN 0.303 nan 8.150 nan 0.000 0.529 38 G N -1.680 107.122 108.800 0.004 0.000 2.260 38 G HA2 0.232 4.178 3.960 -0.022 0.000 0.179 38 G HA3 0.232 4.178 3.960 -0.022 0.000 0.179 38 G C 0.416 175.305 174.900 -0.018 0.000 1.002 38 G CA -0.063 45.033 45.100 -0.006 0.000 0.677 38 G HN 1.464 nan 8.290 nan 0.000 0.486 39 A N 0.575 123.384 122.820 -0.018 0.000 2.401 39 A HA 0.591 4.898 4.320 -0.022 0.000 0.259 39 A C 0.815 178.378 177.584 -0.034 0.000 1.103 39 A CA 0.597 52.615 52.037 -0.031 0.000 0.789 39 A CB 0.354 19.336 19.000 -0.031 0.000 1.035 39 A HN 0.160 nan 8.150 nan 0.000 0.491 40 D N 1.286 121.659 120.400 -0.046 0.000 2.389 40 D HA 0.242 4.868 4.640 -0.022 0.000 0.206 40 D C 0.691 176.965 176.300 -0.044 0.000 1.055 40 D CA 1.243 55.215 54.000 -0.045 0.000 0.856 40 D CB 0.818 41.583 40.800 -0.058 0.000 0.957 40 D HN 0.731 nan 8.370 nan 0.000 0.509 41 G N 0.373 109.145 108.800 -0.048 0.000 2.632 41 G HA2 0.445 4.391 3.960 -0.022 0.000 0.292 41 G HA3 0.445 4.391 3.960 -0.022 0.000 0.292 41 G C -1.520 173.351 174.900 -0.048 0.000 1.465 41 G CA -0.530 44.547 45.100 -0.038 0.000 0.824 41 G HN -0.118 nan 8.290 nan 0.000 0.509 42 I N 1.074 121.618 120.570 -0.043 0.000 2.441 42 I HA 0.534 4.690 4.170 -0.022 0.000 0.295 42 I C -0.042 176.049 176.117 -0.043 0.000 0.994 42 I CA -0.501 60.767 61.300 -0.053 0.000 1.144 42 I CB 1.689 39.649 38.000 -0.066 0.000 1.314 42 I HN 0.351 nan 8.210 nan 0.000 0.445 43 T N 5.695 120.214 114.554 -0.058 0.000 2.829 43 T HA 0.667 5.004 4.350 -0.022 0.000 0.280 43 T C -0.314 174.352 174.700 -0.055 0.000 0.999 43 T CA -0.571 61.494 62.100 -0.058 0.000 0.983 43 T CB 2.130 70.945 68.868 -0.088 0.000 0.968 43 T HN 0.441 nan 8.240 nan 0.000 0.446 44 V N 0.580 120.479 119.914 -0.024 0.000 2.709 44 V HA 0.555 4.662 4.120 -0.022 0.000 0.308 44 V C -0.867 175.280 176.094 0.090 0.000 1.062 44 V CA -0.994 61.311 62.300 0.008 0.000 0.901 44 V CB 1.830 33.663 31.823 0.018 0.000 1.003 44 V HN 1.055 nan 8.190 nan 0.000 0.425 45 H N 4.802 123.878 119.070 0.010 0.000 2.623 45 H HA 0.479 5.024 4.556 -0.019 0.000 0.299 45 H C -0.831 174.592 175.328 0.159 0.000 1.052 45 H CA -0.907 55.185 56.048 0.074 0.000 1.231 45 H CB 1.450 31.268 29.762 0.093 0.000 1.389 45 H HN 0.773 nan 8.280 nan 0.000 0.469 46 L N 7.176 128.555 121.223 0.261 0.000 2.385 46 L HA 0.230 4.557 4.340 -0.022 0.000 0.285 46 L C 0.018 176.893 176.870 0.008 0.000 1.125 46 L CA -0.020 54.885 54.840 0.107 0.000 0.890 46 L CB -0.213 41.899 42.059 0.088 0.000 1.251 46 L HN 0.735 nan 8.230 nan 0.000 0.445 47 R N 2.686 123.073 120.500 -0.188 0.000 2.560 47 R HA 0.081 4.408 4.340 -0.022 0.000 0.270 47 R C 1.187 177.406 176.300 -0.136 0.000 1.074 47 R CA -0.519 55.410 56.100 -0.284 0.000 1.140 47 R CB 0.867 30.889 30.300 -0.463 0.000 1.073 47 R HN 0.578 nan 8.270 nan 0.000 0.527 48 E N 1.280 121.422 120.200 -0.095 0.000 2.118 48 E HA -0.230 4.107 4.350 -0.022 0.000 0.195 48 E C 0.462 177.021 176.600 -0.067 0.000 0.992 48 E CA 1.605 57.973 56.400 -0.053 0.000 0.804 48 E CB -0.084 29.597 29.700 -0.032 0.000 0.741 48 E HN 0.641 nan 8.360 nan 0.000 0.458 49 D N 0.064 120.403 120.400 -0.101 0.000 2.342 49 D HA -0.027 4.600 4.640 -0.022 0.000 0.221 49 D C 0.050 176.279 176.300 -0.119 0.000 1.101 49 D CA -0.298 53.644 54.000 -0.098 0.000 0.837 49 D CB 0.059 40.800 40.800 -0.099 0.000 0.938 49 D HN -0.142 nan 8.370 nan 0.000 0.508 50 R N 0.783 121.199 120.500 -0.139 0.000 3.358 50 R HA -0.258 4.069 4.340 -0.022 0.000 0.248 50 R C 1.177 177.381 176.300 -0.159 0.000 0.981 50 R CA 0.974 56.995 56.100 -0.131 0.000 0.662 50 R CB -2.611 27.651 30.300 -0.063 0.000 1.037 50 R HN 0.690 nan 8.270 nan 0.000 0.460 51 R N -0.300 120.037 120.500 -0.271 0.000 2.193 51 R HA -0.179 4.148 4.340 -0.022 0.000 0.229 51 R C 1.194 177.409 176.300 -0.141 0.000 1.110 51 R CA 2.101 58.067 56.100 -0.224 0.000 0.988 51 R CB -0.155 29.991 30.300 -0.258 0.000 0.871 51 R HN 0.696 nan 8.270 nan 0.000 0.458 52 H N -1.136 117.926 119.070 -0.014 0.000 3.768 52 H HA 0.358 4.884 4.556 -0.051 0.000 0.124 52 H C 0.287 175.618 175.328 0.003 0.000 1.168 52 H CA -0.814 55.239 56.048 0.009 0.000 0.988 52 H CB -0.144 29.649 29.762 0.052 0.000 1.149 52 H HN -0.123 nan 8.280 nan 0.000 0.251 53 I N 4.122 125.008 120.570 0.527 0.000 2.683 53 I HA 0.159 4.316 4.170 -0.022 0.000 0.286 53 I C 0.740 176.924 176.117 0.111 0.000 1.175 53 I CA 0.603 62.039 61.300 0.227 0.000 1.429 53 I CB 0.407 38.528 38.000 0.203 0.000 1.371 53 I HN 0.764 nan 8.210 nan 0.000 0.569 54 T N 1.441 116.033 114.554 0.064 0.000 2.938 54 T HA 0.352 4.688 4.350 -0.022 0.000 0.285 54 T C 0.779 175.495 174.700 0.027 0.000 1.028 54 T CA -0.750 61.369 62.100 0.032 0.000 1.005 54 T CB 1.712 70.593 68.868 0.022 0.000 1.157 54 T HN 0.446 nan 8.240 nan 0.000 0.550 55 D N -0.324 120.086 120.400 0.017 0.000 2.178 55 D HA -0.090 4.537 4.640 -0.022 0.000 0.201 55 D C 2.033 178.343 176.300 0.016 0.000 0.980 55 D CA 0.841 54.850 54.000 0.015 0.000 0.842 55 D CB -0.189 40.616 40.800 0.010 0.000 0.948 55 D HN 0.537 nan 8.370 nan 0.000 0.472 56 R N 0.971 121.481 120.500 0.016 0.000 2.080 56 R HA -0.155 4.172 4.340 -0.022 0.000 0.236 56 R C 1.342 177.654 176.300 0.020 0.000 1.137 56 R CA 1.581 57.692 56.100 0.018 0.000 0.943 56 R CB -0.118 30.193 30.300 0.019 0.000 0.846 56 R HN 0.055 nan 8.270 nan 0.000 0.431 57 D N 0.171 120.585 120.400 0.024 0.000 2.106 57 D HA -0.160 4.466 4.640 -0.022 0.000 0.191 57 D C 2.026 178.335 176.300 0.015 0.000 0.997 57 D CA 1.440 55.454 54.000 0.023 0.000 0.834 57 D CB -0.412 40.407 40.800 0.031 0.000 0.956 57 D HN 0.120 nan 8.370 nan 0.000 0.448 58 V N 0.980 120.905 119.914 0.019 0.000 2.332 58 V HA -0.248 3.859 4.120 -0.022 0.000 0.248 58 V C 2.613 178.712 176.094 0.007 0.000 1.055 58 V CA 1.865 64.173 62.300 0.014 0.000 1.038 58 V CB -0.474 31.361 31.823 0.021 0.000 0.651 58 V HN 0.152 nan 8.190 nan 0.000 0.450 59 R N -0.080 120.426 120.500 0.010 0.000 2.081 59 R HA -0.123 4.203 4.340 -0.022 0.000 0.235 59 R C 2.200 178.504 176.300 0.007 0.000 1.131 59 R CA 1.869 57.974 56.100 0.008 0.000 0.960 59 R CB -0.271 30.035 30.300 0.011 0.000 0.856 59 R HN 0.485 nan 8.270 nan 0.000 0.436 60 I N 0.399 120.975 120.570 0.010 0.000 2.333 60 I HA -0.215 3.941 4.170 -0.022 0.000 0.246 60 I C 1.915 178.027 176.117 -0.007 0.000 1.106 60 I CA 0.325 61.633 61.300 0.012 0.000 1.411 60 I CB -0.175 37.840 38.000 0.025 0.000 1.082 60 I HN 0.186 nan 8.210 nan 0.000 0.420 61 L N 0.853 122.063 121.223 -0.021 0.000 2.042 61 L HA -0.221 4.106 4.340 -0.022 0.000 0.210 61 L C 2.565 179.400 176.870 -0.059 0.000 1.076 61 L CA 1.740 56.546 54.840 -0.057 0.000 0.749 61 L CB -1.174 40.858 42.059 -0.045 0.000 0.893 61 L HN 0.173 nan 8.230 nan 0.000 0.432 62 R N -0.523 119.960 120.500 -0.029 0.000 2.193 62 R HA -0.150 4.177 4.340 -0.022 0.000 0.229 62 R C 2.103 178.389 176.300 -0.023 0.000 1.110 62 R CA 1.354 57.440 56.100 -0.023 0.000 0.988 62 R CB -0.104 30.191 30.300 -0.009 0.000 0.871 62 R HN 0.522 nan 8.270 nan 0.000 0.458 63 Q N -2.048 117.740 119.800 -0.019 0.000 2.373 63 Q HA 0.046 4.372 4.340 -0.022 0.000 0.210 63 Q C 1.302 177.296 176.000 -0.009 0.000 0.913 63 Q CA 1.354 57.154 55.803 -0.005 0.000 0.911 63 Q CB 0.823 29.569 28.738 0.013 0.000 1.040 63 Q HN 0.511 nan 8.270 nan 0.000 0.521 64 T N -2.164 112.359 114.554 -0.052 0.000 3.015 64 T HA 0.233 4.569 4.350 -0.022 0.000 0.250 64 T C 0.769 175.282 174.700 -0.311 0.000 1.057 64 T CA -0.292 61.742 62.100 -0.110 0.000 1.066 64 T CB 0.034 68.835 68.868 -0.112 0.000 0.959 64 T HN -0.020 nan 8.240 nan 0.000 0.488 65 L N 2.581 123.654 121.223 -0.250 0.000 2.540 65 L HA 0.159 4.486 4.340 -0.022 0.000 0.276 65 L C 1.417 178.197 176.870 -0.151 0.000 1.212 65 L CA 0.204 54.895 54.840 -0.247 0.000 0.893 65 L CB 0.491 42.462 42.059 -0.147 0.000 1.138 65 L HN 0.221 nan 8.230 nan 0.000 0.491 66 D N -0.069 120.248 120.400 -0.139 0.000 2.346 66 D HA -0.080 4.547 4.640 -0.022 0.000 0.206 66 D C 1.442 177.719 176.300 -0.039 0.000 1.001 66 D CA 1.012 54.986 54.000 -0.042 0.000 0.871 66 D CB 0.534 41.342 40.800 0.013 0.000 0.943 66 D HN 0.740 nan 8.370 nan 0.000 0.518 67 T N -2.264 112.254 114.554 -0.061 0.000 3.364 67 T HA 0.324 4.660 4.350 -0.022 0.000 0.190 67 T C 0.385 175.046 174.700 -0.066 0.000 0.798 67 T CA -0.437 61.629 62.100 -0.056 0.000 1.773 67 T CB 0.180 69.017 68.868 -0.052 0.000 2.078 67 T HN 0.180 nan 8.240 nan 0.000 0.437 68 R N -0.377 120.087 120.500 -0.059 0.000 2.634 68 R HA 0.588 4.914 4.340 -0.022 0.000 0.263 68 R C -1.296 175.014 176.300 0.017 0.000 1.060 68 R CA -0.879 55.198 56.100 -0.038 0.000 0.898 68 R CB 1.350 31.557 30.300 -0.156 0.000 1.253 68 R HN 0.528 nan 8.270 nan 0.000 0.461 69 M N 2.381 122.010 119.600 0.049 0.000 2.318 69 M HA 0.352 4.819 4.480 -0.022 0.000 0.347 69 M C -1.067 175.308 176.300 0.125 0.000 1.175 69 M CA -0.490 54.843 55.300 0.054 0.000 1.075 69 M CB 1.406 34.021 32.600 0.025 0.000 1.614 69 M HN 0.774 nan 8.290 nan 0.000 0.456 70 N N 5.358 124.111 118.700 0.088 0.000 2.518 70 N HA 0.307 5.034 4.740 -0.022 0.000 0.254 70 N C -1.962 173.567 175.510 0.032 0.000 0.979 70 N CA -0.406 52.701 53.050 0.094 0.000 0.930 70 N CB 0.982 39.472 38.487 0.006 0.000 1.152 70 N HN 0.832 nan 8.380 nan 0.000 0.505 71 L N 2.745 123.993 121.223 0.042 0.000 2.283 71 L HA 0.336 4.663 4.340 -0.022 0.000 0.287 71 L C -0.115 176.755 176.870 0.001 0.000 1.073 71 L CA -0.348 54.509 54.840 0.027 0.000 0.822 71 L CB 0.362 42.442 42.059 0.035 0.000 1.186 71 L HN 0.547 nan 8.230 nan 0.000 0.436 72 E N 6.736 126.921 120.200 -0.026 0.000 2.259 72 E HA 0.484 4.820 4.350 -0.022 0.000 0.281 72 E C -0.551 176.041 176.600 -0.014 0.000 1.027 72 E CA -0.257 56.060 56.400 -0.138 0.000 0.838 72 E CB 1.504 30.989 29.700 -0.358 0.000 1.066 72 E HN 0.544 nan 8.360 nan 0.000 0.401 73 M N -0.200 119.383 119.600 -0.028 0.000 2.682 73 M HA 0.681 5.147 4.480 -0.022 0.000 0.272 73 M C -1.377 174.963 176.300 0.067 0.000 1.232 73 M CA -1.100 54.259 55.300 0.098 0.000 0.849 73 M CB 1.481 34.129 32.600 0.081 0.000 1.695 73 M HN 0.362 nan 8.290 nan 0.000 0.481 74 A N 1.008 123.893 122.820 0.108 0.000 2.271 74 A HA 0.701 5.008 4.320 -0.022 0.000 0.288 74 A C -0.175 177.440 177.584 0.053 0.000 1.094 74 A CA -0.748 51.337 52.037 0.080 0.000 0.828 74 A CB 0.658 19.709 19.000 0.084 0.000 1.091 74 A HN 0.749 nan 8.150 nan 0.000 0.493 75 V N 2.259 122.200 119.914 0.044 0.000 2.313 75 V HA 0.424 4.530 4.120 -0.022 0.000 0.252 75 V C 0.529 176.640 176.094 0.028 0.000 1.112 75 V CA 0.460 62.780 62.300 0.034 0.000 0.984 75 V CB -0.768 31.074 31.823 0.031 0.000 1.157 75 V HN 1.046 nan 8.190 nan 0.000 0.493 76 T N -0.382 114.187 114.554 0.026 0.000 2.896 76 T HA 0.473 4.809 4.350 -0.022 0.000 0.297 76 T C 0.614 175.324 174.700 0.017 0.000 1.108 76 T CA -0.536 61.576 62.100 0.020 0.000 1.004 76 T CB 2.344 71.224 68.868 0.020 0.000 1.159 76 T HN 0.303 nan 8.240 nan 0.000 0.499 77 E N 0.701 120.908 120.200 0.012 0.000 2.118 77 E HA -0.180 4.156 4.350 -0.022 0.000 0.195 77 E C 1.738 178.344 176.600 0.010 0.000 0.992 77 E CA 2.064 58.469 56.400 0.010 0.000 0.804 77 E CB -0.211 29.493 29.700 0.007 0.000 0.741 77 E HN 0.804 nan 8.360 nan 0.000 0.458 78 E N -0.736 119.471 120.200 0.010 0.000 2.012 78 E HA -0.221 4.115 4.350 -0.022 0.000 0.197 78 E C 1.935 178.543 176.600 0.013 0.000 1.007 78 E CA 1.625 58.031 56.400 0.010 0.000 0.816 78 E CB -0.120 29.585 29.700 0.008 0.000 0.762 78 E HN 0.239 nan 8.360 nan 0.000 0.451 79 M N 0.624 120.235 119.600 0.019 0.000 2.073 79 M HA -0.192 4.275 4.480 -0.022 0.000 0.258 79 M C 2.554 178.867 176.300 0.021 0.000 1.070 79 M CA 1.364 56.679 55.300 0.025 0.000 1.103 79 M CB -1.170 31.452 32.600 0.036 0.000 1.321 79 M HN 0.253 nan 8.290 nan 0.000 0.405 80 L N -0.514 120.720 121.223 0.018 0.000 2.127 80 L HA -0.207 4.119 4.340 -0.022 0.000 0.211 80 L C 2.644 179.520 176.870 0.009 0.000 1.089 80 L CA 1.150 55.998 54.840 0.013 0.000 0.757 80 L CB -0.931 41.135 42.059 0.012 0.000 0.899 80 L HN 0.296 nan 8.230 nan 0.000 0.434 81 A N 0.213 123.038 122.820 0.008 0.000 1.897 81 A HA -0.128 4.179 4.320 -0.022 0.000 0.215 81 A C 2.204 179.791 177.584 0.005 0.000 1.181 81 A CA 1.190 53.230 52.037 0.005 0.000 0.620 81 A CB -0.500 18.503 19.000 0.005 0.000 0.821 81 A HN 0.300 nan 8.150 nan 0.000 0.443 82 I N -0.139 120.436 120.570 0.008 0.000 2.179 82 I HA -0.303 3.854 4.170 -0.022 0.000 0.242 82 I C 2.997 179.118 176.117 0.008 0.000 1.088 82 I CA 1.127 62.432 61.300 0.009 0.000 1.357 82 I CB -0.300 37.709 38.000 0.014 0.000 1.051 82 I HN 0.366 nan 8.210 nan 0.000 0.409 83 A N 0.272 123.098 122.820 0.010 0.000 1.877 83 A HA -0.170 4.137 4.320 -0.022 0.000 0.216 83 A C 2.417 179.999 177.584 -0.003 0.000 1.186 83 A CA 1.819 53.860 52.037 0.006 0.000 0.620 83 A CB -1.043 17.963 19.000 0.010 0.000 0.822 83 A HN 0.245 nan 8.150 nan 0.000 0.443 84 V N 0.169 120.081 119.914 -0.004 0.000 2.392 84 V HA -0.261 3.846 4.120 -0.022 0.000 0.249 84 V C 2.614 178.702 176.094 -0.011 0.000 1.059 84 V CA 2.550 64.844 62.300 -0.010 0.000 1.051 84 V CB -0.653 31.166 31.823 -0.007 0.000 0.658 84 V HN 0.801 nan 8.190 nan 0.000 0.455 85 E N 0.119 120.315 120.200 -0.006 0.000 2.112 85 E HA -0.134 4.202 4.350 -0.022 0.000 0.190 85 E C 2.117 178.713 176.600 -0.007 0.000 0.979 85 E CA 1.764 58.160 56.400 -0.006 0.000 0.814 85 E CB -0.339 29.360 29.700 -0.002 0.000 0.762 85 E HN 0.552 nan 8.360 nan 0.000 0.460 86 T N 0.753 115.304 114.554 -0.005 0.000 2.857 86 T HA -0.020 4.316 4.350 -0.022 0.000 0.266 86 T C 0.142 174.835 174.700 -0.012 0.000 1.048 86 T CA 0.910 63.008 62.100 -0.004 0.000 1.139 86 T CB -0.194 68.675 68.868 0.002 0.000 0.874 86 T HN 0.182 nan 8.240 nan 0.000 0.455 87 K N 0.804 121.193 120.400 -0.019 0.000 3.393 87 K HA -0.117 4.189 4.320 -0.022 0.000 0.272 87 K C -2.861 173.714 176.600 -0.041 0.000 1.004 87 K CA -0.225 56.040 56.287 -0.037 0.000 0.764 87 K CB -1.342 31.134 32.500 -0.040 0.000 1.373 87 K HN 0.360 nan 8.250 nan 0.000 0.458 88 P HA -0.014 nan 4.420 nan 0.000 0.272 88 P C 0.727 177.998 177.300 -0.049 0.000 1.240 88 P CA -0.117 62.979 63.100 -0.007 0.000 0.791 88 P CB 0.546 32.257 31.700 0.019 0.000 0.978 89 H N 0.590 119.579 119.070 -0.134 0.000 2.326 89 H HA 0.097 4.640 4.556 -0.023 0.000 0.301 89 H C -0.017 175.016 175.328 -0.492 0.000 1.081 89 H CA 1.377 57.233 56.048 -0.320 0.000 1.334 89 H CB -0.065 29.485 29.762 -0.353 0.000 1.385 89 H HN 0.261 nan 8.280 nan 0.000 0.504 90 F N -1.133 118.857 119.950 0.067 0.000 2.579 90 F HA 0.434 4.947 4.527 -0.023 0.000 0.324 90 F C -0.732 175.032 175.800 -0.059 0.000 1.058 90 F CA -0.991 56.982 58.000 -0.045 0.000 0.944 90 F CB 1.774 40.717 39.000 -0.095 0.000 1.245 90 F HN -0.025 nan 8.300 nan 0.000 0.477 91 C N 2.205 121.594 119.300 0.149 0.000 2.481 91 C HA 0.650 5.096 4.460 -0.022 0.000 0.324 91 C C -1.010 174.004 174.990 0.040 0.000 1.170 91 C CA -0.957 58.099 59.018 0.065 0.000 1.361 91 C CB 0.218 27.980 27.740 0.037 0.000 1.977 91 C HN 0.938 nan 8.230 nan 0.000 0.459 92 C N 8.025 127.325 119.300 -0.001 0.000 2.293 92 C HA 0.634 5.080 4.460 -0.022 0.000 0.323 92 C C -0.315 174.660 174.990 -0.025 0.000 1.240 92 C CA -0.585 58.421 59.018 -0.021 0.000 1.497 92 C CB -1.040 26.648 27.740 -0.087 0.000 2.171 92 C HN 0.866 nan 8.230 nan 0.000 0.465 93 L N 7.246 128.486 121.223 0.029 0.000 2.331 93 L HA 0.689 5.015 4.340 -0.022 0.000 0.278 93 L C 0.322 177.234 176.870 0.069 0.000 1.106 93 L CA -0.069 54.793 54.840 0.037 0.000 0.824 93 L CB 0.910 43.000 42.059 0.052 0.000 1.142 93 L HN 0.619 nan 8.230 nan 0.000 0.443 94 V N 1.235 121.174 119.914 0.041 0.000 3.160 94 V HA 0.713 4.819 4.120 -0.022 0.000 0.310 94 V C -2.810 173.338 176.094 0.090 0.000 1.181 94 V CA -2.466 59.889 62.300 0.092 0.000 1.047 94 V CB 1.999 33.779 31.823 -0.071 0.000 1.068 94 V HN 0.475 nan 8.190 nan 0.000 0.441 95 P HA 0.525 nan 4.420 nan 0.000 0.285 95 P C -1.014 176.336 177.300 0.083 0.000 1.259 95 P CA -0.017 63.127 63.100 0.075 0.000 0.794 95 P CB 0.664 32.396 31.700 0.052 0.000 0.940 96 E N 1.819 122.063 120.200 0.074 0.000 2.256 96 E HA 0.320 4.656 4.350 -0.022 0.000 0.268 96 E C -0.907 175.720 176.600 0.045 0.000 0.877 96 E CA -0.789 55.660 56.400 0.081 0.000 0.757 96 E CB 1.962 31.723 29.700 0.103 0.000 1.183 96 E HN 0.235 nan 8.360 nan 0.000 0.418 97 K N 3.083 123.505 120.400 0.036 0.000 2.450 97 K HA 0.233 4.540 4.320 -0.022 0.000 0.257 97 K C 0.885 177.490 176.600 0.008 0.000 0.953 97 K CA -0.378 55.920 56.287 0.018 0.000 0.844 97 K CB 1.040 33.550 32.500 0.015 0.000 1.103 97 K HN 0.459 nan 8.250 nan 0.000 0.429 98 R N 1.827 122.326 120.500 -0.002 0.000 2.196 98 R HA -0.281 4.045 4.340 -0.022 0.000 0.259 98 R C 0.996 177.282 176.300 -0.024 0.000 1.154 98 R CA 2.164 58.253 56.100 -0.018 0.000 0.976 98 R CB 0.156 30.445 30.300 -0.018 0.000 0.888 98 R HN 0.504 nan 8.270 nan 0.000 0.453 99 Q N 0.238 120.030 119.800 -0.013 0.000 2.247 99 Q HA 0.041 4.368 4.340 -0.022 0.000 0.204 99 Q C -0.640 175.358 176.000 -0.003 0.000 0.872 99 Q CA -0.055 55.741 55.803 -0.012 0.000 0.951 99 Q CB 0.504 29.237 28.738 -0.009 0.000 1.099 99 Q HN 0.422 nan 8.270 nan 0.000 0.501 100 E N -1.414 118.789 120.200 0.006 0.000 2.422 100 E HA -0.028 4.309 4.350 -0.022 0.000 0.260 100 E C 0.361 176.978 176.600 0.029 0.000 1.108 100 E CA 0.027 56.440 56.400 0.021 0.000 0.943 100 E CB 0.988 30.708 29.700 0.034 0.000 0.961 100 E HN -0.054 nan 8.360 nan 0.000 0.443 101 V N 1.439 121.377 119.914 0.040 0.000 2.453 101 V HA -0.066 4.041 4.120 -0.022 0.000 0.247 101 V C 1.317 177.466 176.094 0.092 0.000 1.048 101 V CA 1.975 64.304 62.300 0.049 0.000 1.049 101 V CB -0.398 31.451 31.823 0.044 0.000 0.672 101 V HN 0.946 nan 8.190 nan 0.000 0.457 102 T N -2.658 111.967 114.554 0.118 0.000 2.658 102 T HA 0.159 4.496 4.350 -0.022 0.000 0.305 102 T C -0.800 173.996 174.700 0.160 0.000 1.551 102 T CA -0.210 62.007 62.100 0.194 0.000 0.985 102 T CB 1.359 70.408 68.868 0.302 0.000 1.731 102 T HN 0.083 nan 8.240 nan 0.000 0.486 103 T N 3.273 117.943 114.554 0.195 0.000 2.758 103 T HA 0.089 4.426 4.350 -0.022 0.000 0.281 103 T C 1.548 176.225 174.700 -0.039 0.000 0.963 103 T CA 0.176 62.333 62.100 0.096 0.000 1.201 103 T CB 0.351 69.248 68.868 0.048 0.000 0.906 103 T HN 0.546 nan 8.240 nan 0.000 0.528 104 E N 2.536 122.719 120.200 -0.028 0.000 2.153 104 E HA 0.075 4.411 4.350 -0.022 0.000 0.194 104 E C 1.159 177.608 176.600 -0.251 0.000 0.988 104 E CA 0.355 56.700 56.400 -0.091 0.000 0.811 104 E CB 0.003 29.674 29.700 -0.048 0.000 0.746 104 E HN 0.859 nan 8.360 nan 0.000 0.466 105 G N 0.065 108.727 108.800 -0.231 0.000 2.801 105 G HA2 0.293 4.240 3.960 -0.022 0.000 0.648 105 G HA3 0.293 4.240 3.960 -0.022 0.000 0.648 105 G C 0.043 174.717 174.900 -0.375 0.000 1.415 105 G CA -0.283 44.479 45.100 -0.564 0.000 0.887 105 G HN 0.568 nan 8.290 nan 0.000 0.627 106 G N 0.278 108.800 108.800 -0.465 0.000 3.276 106 G HA2 0.112 4.059 3.960 -0.022 0.000 0.540 106 G HA3 0.112 4.059 3.960 -0.022 0.000 0.540 106 G C 0.347 175.179 174.900 -0.113 0.000 0.717 106 G CA 0.193 45.093 45.100 -0.333 0.000 1.000 106 G HN 1.479 nan 8.290 nan 0.000 0.509 107 L N 1.878 123.073 121.223 -0.048 0.000 2.439 107 L HA 0.237 4.564 4.340 -0.022 0.000 0.269 107 L C 0.716 177.573 176.870 -0.021 0.000 1.179 107 L CA -0.395 54.445 54.840 0.001 0.000 0.828 107 L CB 0.827 42.906 42.059 0.034 0.000 1.106 107 L HN 0.690 nan 8.230 nan 0.000 0.467 108 D N 2.105 122.500 120.400 -0.009 0.000 2.468 108 D HA 0.158 4.785 4.640 -0.022 0.000 0.218 108 D C 0.542 176.842 176.300 -0.000 0.000 1.155 108 D CA -0.275 53.719 54.000 -0.010 0.000 0.924 108 D CB 1.153 41.948 40.800 -0.008 0.000 1.029 108 D HN 0.185 nan 8.370 nan 0.000 0.515 109 V N 3.611 123.525 119.914 0.000 0.000 2.379 109 V HA -0.043 4.064 4.120 -0.022 0.000 0.243 109 V C 2.495 178.594 176.094 0.008 0.000 1.035 109 V CA 1.393 63.698 62.300 0.008 0.000 1.035 109 V CB -0.709 31.120 31.823 0.010 0.000 0.673 109 V HN 0.621 nan 8.190 nan 0.000 0.457 110 A N 0.521 123.346 122.820 0.007 0.000 2.131 110 A HA -0.060 4.247 4.320 -0.022 0.000 0.220 110 A C 2.010 179.598 177.584 0.007 0.000 1.158 110 A CA 1.787 53.830 52.037 0.009 0.000 0.665 110 A CB -0.679 18.327 19.000 0.011 0.000 0.795 110 A HN 0.600 nan 8.150 nan 0.000 0.460 111 G N -1.868 106.935 108.800 0.004 0.000 3.324 111 G HA2 0.377 4.324 3.960 -0.022 0.000 0.251 111 G HA3 0.377 4.324 3.960 -0.022 0.000 0.251 111 G C 0.406 175.309 174.900 0.005 0.000 1.072 111 G CA 0.062 45.164 45.100 0.004 0.000 0.787 111 G HN 0.543 nan 8.290 nan 0.000 0.537 112 Q N 0.046 119.850 119.800 0.007 0.000 2.458 112 Q HA 0.214 4.540 4.340 -0.022 0.000 0.332 112 Q C 1.067 177.073 176.000 0.009 0.000 0.825 112 Q CA -0.458 55.350 55.803 0.008 0.000 1.076 112 Q CB 0.569 29.312 28.738 0.009 0.000 1.394 112 Q HN 0.254 nan 8.270 nan 0.000 0.393 113 R N 0.548 121.053 120.500 0.008 0.000 2.105 113 R HA -0.140 4.186 4.340 -0.022 0.000 0.239 113 R C 0.948 177.254 176.300 0.009 0.000 1.135 113 R CA 1.494 57.600 56.100 0.009 0.000 0.967 113 R CB 0.029 30.334 30.300 0.008 0.000 0.861 113 R HN 0.312 nan 8.270 nan 0.000 0.442 114 D N 0.832 121.236 120.400 0.008 0.000 2.084 114 D HA -0.164 4.463 4.640 -0.022 0.000 0.194 114 D C 1.773 178.078 176.300 0.008 0.000 0.990 114 D CA 1.132 55.136 54.000 0.007 0.000 0.826 114 D CB -0.127 40.676 40.800 0.006 0.000 0.971 114 D HN 0.184 nan 8.370 nan 0.000 0.453 115 K N 0.178 120.584 120.400 0.009 0.000 2.009 115 K HA -0.152 4.155 4.320 -0.022 0.000 0.210 115 K C 2.063 178.671 176.600 0.014 0.000 1.049 115 K CA 1.237 57.531 56.287 0.011 0.000 0.929 115 K CB 0.037 32.544 32.500 0.012 0.000 0.714 115 K HN -0.041 nan 8.250 nan 0.000 0.440 116 M N 0.465 120.074 119.600 0.015 0.000 2.175 116 M HA -0.096 4.371 4.480 -0.022 0.000 0.264 116 M C 2.214 178.524 176.300 0.017 0.000 1.063 116 M CA 1.386 56.697 55.300 0.019 0.000 1.119 116 M CB -1.014 31.598 32.600 0.020 0.000 1.377 116 M HN 0.234 nan 8.290 nan 0.000 0.415 117 R N 0.672 121.180 120.500 0.013 0.000 2.081 117 R HA -0.167 4.160 4.340 -0.022 0.000 0.235 117 R C 1.540 177.846 176.300 0.010 0.000 1.131 117 R CA 1.742 57.849 56.100 0.011 0.000 0.960 117 R CB 0.001 30.305 30.300 0.008 0.000 0.856 117 R HN 0.297 nan 8.270 nan 0.000 0.436 118 D N 0.132 120.537 120.400 0.010 0.000 2.123 118 D HA -0.083 4.543 4.640 -0.022 0.000 0.200 118 D C 1.766 178.072 176.300 0.010 0.000 0.976 118 D CA 1.341 55.346 54.000 0.008 0.000 0.831 118 D CB -0.272 40.533 40.800 0.007 0.000 0.974 118 D HN 0.368 nan 8.370 nan 0.000 0.469 119 A N 0.866 123.694 122.820 0.013 0.000 1.851 119 A HA -0.214 4.092 4.320 -0.022 0.000 0.216 119 A C 2.601 180.194 177.584 0.016 0.000 1.195 119 A CA 1.575 53.621 52.037 0.015 0.000 0.622 119 A CB -1.131 17.881 19.000 0.020 0.000 0.831 119 A HN 0.345 nan 8.150 nan 0.000 0.444 120 C N -0.645 118.667 119.300 0.020 0.000 2.398 120 C HA -0.134 4.313 4.460 -0.022 0.000 0.276 120 C C 2.754 177.752 174.990 0.014 0.000 1.222 120 C CA 1.500 60.531 59.018 0.022 0.000 1.746 120 C CB -1.052 26.703 27.740 0.026 0.000 2.039 120 C HN 0.722 nan 8.230 nan 0.000 0.470 121 K N 0.671 121.076 120.400 0.009 0.000 2.026 121 K HA -0.189 4.118 4.320 -0.022 0.000 0.208 121 K C 2.390 178.990 176.600 0.000 0.000 1.048 121 K CA 1.432 57.721 56.287 0.004 0.000 0.929 121 K CB -0.342 32.159 32.500 0.003 0.000 0.713 121 K HN 0.414 nan 8.250 nan 0.000 0.439 122 R N 0.713 121.214 120.500 0.001 0.000 2.094 122 R HA -0.150 4.177 4.340 -0.022 0.000 0.239 122 R C 2.419 178.715 176.300 -0.005 0.000 1.137 122 R CA 1.816 57.915 56.100 -0.001 0.000 0.943 122 R CB -0.366 29.935 30.300 0.002 0.000 0.850 122 R HN 0.223 nan 8.270 nan 0.000 0.433 123 L N -0.027 121.194 121.223 -0.002 0.000 2.083 123 L HA -0.113 4.214 4.340 -0.022 0.000 0.209 123 L C 2.701 179.559 176.870 -0.020 0.000 1.083 123 L CA 1.226 56.061 54.840 -0.009 0.000 0.752 123 L CB -0.511 41.549 42.059 0.001 0.000 0.899 123 L HN 0.363 nan 8.230 nan 0.000 0.433 124 A N -0.341 122.471 122.820 -0.013 0.000 1.972 124 A HA -0.219 4.087 4.320 -0.022 0.000 0.219 124 A C 1.859 179.426 177.584 -0.028 0.000 1.169 124 A CA 1.842 53.867 52.037 -0.021 0.000 0.635 124 A CB -0.454 18.542 19.000 -0.007 0.000 0.810 124 A HN 0.326 nan 8.150 nan 0.000 0.446 125 D N 0.014 120.402 120.400 -0.021 0.000 2.178 125 D HA 0.000 4.627 4.640 -0.022 0.000 0.201 125 D C 1.846 178.129 176.300 -0.029 0.000 0.980 125 D CA 1.359 55.346 54.000 -0.021 0.000 0.842 125 D CB -0.198 40.593 40.800 -0.015 0.000 0.948 125 D HN 0.436 nan 8.370 nan 0.000 0.472 126 A N -0.675 122.125 122.820 -0.032 0.000 2.251 126 A HA 0.452 4.759 4.320 -0.022 0.000 0.209 126 A C 1.670 179.218 177.584 -0.060 0.000 1.187 126 A CA 0.890 52.903 52.037 -0.039 0.000 0.823 126 A CB -0.168 18.812 19.000 -0.033 0.000 0.846 126 A HN 0.220 nan 8.150 nan 0.000 0.486 127 G N -0.739 108.019 108.800 -0.070 0.000 2.132 127 G HA2 -0.208 3.738 3.960 -0.022 0.000 0.234 127 G HA3 -0.208 3.738 3.960 -0.022 0.000 0.234 127 G C 0.024 174.826 174.900 -0.162 0.000 0.989 127 G CA 0.208 45.244 45.100 -0.107 0.000 0.676 127 G HN 0.476 nan 8.290 nan 0.000 0.522 128 I N 0.890 121.383 120.570 -0.129 0.000 2.342 128 I HA 0.253 4.409 4.170 -0.022 0.000 0.291 128 I C 0.792 176.832 176.117 -0.128 0.000 1.010 128 I CA -0.445 60.763 61.300 -0.154 0.000 1.308 128 I CB 1.226 39.177 38.000 -0.080 0.000 1.400 128 I HN 0.084 nan 8.210 nan 0.000 0.488 129 Q N 5.006 124.685 119.800 -0.201 0.000 2.307 129 Q HA 0.297 4.623 4.340 -0.022 0.000 0.259 129 Q C -0.774 175.275 176.000 0.082 0.000 0.998 129 Q CA -0.415 55.358 55.803 -0.050 0.000 0.923 129 Q CB 1.545 30.214 28.738 -0.115 0.000 1.196 129 Q HN 0.451 nan 8.270 nan 0.000 0.416 130 V N 2.265 122.246 119.914 0.110 0.000 2.546 130 V HA 0.252 4.359 4.120 -0.022 0.000 0.284 130 V C 0.103 176.292 176.094 0.159 0.000 1.050 130 V CA -0.249 62.118 62.300 0.110 0.000 0.981 130 V CB 1.593 33.464 31.823 0.080 0.000 0.990 130 V HN 0.671 nan 8.190 nan 0.000 0.474 131 S N 5.261 121.028 115.700 0.111 0.000 2.605 131 S HA 0.619 5.075 4.470 -0.022 0.000 0.308 131 S C -0.900 173.774 174.600 0.123 0.000 1.113 131 S CA -0.696 57.585 58.200 0.134 0.000 1.049 131 S CB 0.650 63.870 63.200 0.033 0.000 1.001 131 S HN 0.575 nan 8.310 nan 0.000 0.480 132 L N 5.439 126.744 121.223 0.138 0.000 2.255 132 L HA 0.435 4.762 4.340 -0.022 0.000 0.289 132 L C -0.215 176.758 176.870 0.171 0.000 1.046 132 L CA -0.579 54.336 54.840 0.125 0.000 0.816 132 L CB 0.583 42.691 42.059 0.081 0.000 1.197 132 L HN 0.706 nan 8.230 nan 0.000 0.427 133 F N 6.534 126.494 119.950 0.017 0.000 2.494 133 F HA 0.369 4.885 4.527 -0.018 0.000 0.369 133 F C 0.333 176.146 175.800 0.021 0.000 1.098 133 F CA -0.500 57.513 58.000 0.021 0.000 1.154 133 F CB 0.291 39.292 39.000 0.001 0.000 1.103 133 F HN 0.349 nan 8.300 nan 0.000 0.549 134 I N 2.126 122.499 120.570 -0.329 0.000 3.174 134 I HA 0.517 4.673 4.170 -0.022 0.000 0.313 134 I C -1.019 174.895 176.117 -0.338 0.000 1.155 134 I CA -1.265 59.856 61.300 -0.297 0.000 0.977 134 I CB 1.779 39.715 38.000 -0.106 0.000 1.248 134 I HN 0.225 nan 8.210 nan 0.000 0.453 135 D N 2.092 122.361 120.400 -0.217 0.000 2.358 135 D HA 0.284 4.911 4.640 -0.022 0.000 0.244 135 D C 0.154 176.422 176.300 -0.053 0.000 1.163 135 D CA -0.109 53.821 54.000 -0.117 0.000 0.945 135 D CB 1.579 42.333 40.800 -0.077 0.000 1.152 135 D HN 0.742 nan 8.370 nan 0.000 0.451 136 A N 1.487 124.300 122.820 -0.013 0.000 2.981 136 A HA 0.096 4.402 4.320 -0.022 0.000 0.280 136 A C -0.148 177.445 177.584 0.014 0.000 1.797 136 A CA 0.048 52.088 52.037 0.005 0.000 1.456 136 A CB -0.459 18.546 19.000 0.008 0.000 1.057 136 A HN 0.319 nan 8.150 nan 0.000 0.602 137 D N 1.833 122.245 120.400 0.021 0.000 2.575 137 D HA 0.113 4.739 4.640 -0.022 0.000 0.250 137 D C 1.034 177.375 176.300 0.068 0.000 1.279 137 D CA -0.414 53.600 54.000 0.024 0.000 0.925 137 D CB 1.097 41.899 40.800 0.003 0.000 1.261 137 D HN 0.451 nan 8.370 nan 0.000 0.567 138 E N 3.119 123.361 120.200 0.070 0.000 2.209 138 E HA -0.242 4.094 4.350 -0.022 0.000 0.196 138 E C 1.147 177.864 176.600 0.194 0.000 0.993 138 E CA 0.844 57.347 56.400 0.173 0.000 0.819 138 E CB 0.025 29.631 29.700 -0.157 0.000 0.745 138 E HN 0.763 nan 8.360 nan 0.000 0.477 139 E N 0.661 120.909 120.200 0.079 0.000 2.072 139 E HA -0.181 4.156 4.350 -0.022 0.000 0.191 139 E C 2.111 178.753 176.600 0.070 0.000 0.985 139 E CA 0.806 57.247 56.400 0.069 0.000 0.801 139 E CB 0.167 29.883 29.700 0.027 0.000 0.750 139 E HN 0.129 nan 8.360 nan 0.000 0.452 140 Q N 0.302 120.133 119.800 0.050 0.000 2.119 140 Q HA -0.122 4.204 4.340 -0.022 0.000 0.201 140 Q C 2.371 178.392 176.000 0.036 0.000 0.972 140 Q CA 1.031 56.851 55.803 0.028 0.000 0.847 140 Q CB -0.163 28.576 28.738 0.001 0.000 0.903 140 Q HN 0.461 nan 8.270 nan 0.000 0.433 141 I N 0.678 121.288 120.570 0.068 0.000 2.202 141 I HA -0.267 3.889 4.170 -0.022 0.000 0.242 141 I C 2.408 178.523 176.117 -0.002 0.000 1.091 141 I CA 1.029 62.351 61.300 0.037 0.000 1.368 141 I CB -0.210 37.840 38.000 0.083 0.000 1.058 141 I HN 0.080 nan 8.210 nan 0.000 0.410 142 K N 1.582 122.036 120.400 0.089 0.000 2.063 142 K HA -0.159 4.148 4.320 -0.022 0.000 0.208 142 K C 2.035 178.643 176.600 0.013 0.000 1.048 142 K CA 1.795 58.112 56.287 0.050 0.000 0.928 142 K CB -0.434 32.174 32.500 0.180 0.000 0.713 142 K HN 0.302 nan 8.250 nan 0.000 0.442 143 A N 0.405 123.241 122.820 0.028 0.000 1.902 143 A HA -0.061 4.246 4.320 -0.022 0.000 0.217 143 A C 2.379 179.964 177.584 0.002 0.000 1.181 143 A CA 2.070 54.116 52.037 0.015 0.000 0.623 143 A CB -1.116 17.895 19.000 0.019 0.000 0.818 143 A HN 0.419 nan 8.150 nan 0.000 0.443 144 A N -0.135 122.684 122.820 -0.002 0.000 1.908 144 A HA 0.120 4.426 4.320 -0.022 0.000 0.218 144 A C 2.512 180.086 177.584 -0.017 0.000 1.181 144 A CA 2.263 54.298 52.037 -0.002 0.000 0.627 144 A CB -1.028 17.971 19.000 -0.001 0.000 0.818 144 A HN 1.058 nan 8.150 nan 0.000 0.445 145 A N -0.385 122.408 122.820 -0.045 0.000 1.873 145 A HA -0.167 4.140 4.320 -0.022 0.000 0.215 145 A C 1.926 179.488 177.584 -0.037 0.000 1.186 145 A CA 1.652 53.651 52.037 -0.063 0.000 0.616 145 A CB -0.589 18.342 19.000 -0.115 0.000 0.823 145 A HN 0.611 nan 8.150 nan 0.000 0.442 146 E N -0.284 119.901 120.200 -0.026 0.000 2.160 146 E HA -0.143 4.193 4.350 -0.022 0.000 0.195 146 E C 1.844 178.440 176.600 -0.006 0.000 0.991 146 E CA 1.510 57.902 56.400 -0.013 0.000 0.810 146 E CB -0.276 29.423 29.700 -0.002 0.000 0.742 146 E HN 0.644 nan 8.360 nan 0.000 0.466 147 V N -3.159 116.754 119.914 -0.002 0.000 3.510 147 V HA 0.255 4.361 4.120 -0.022 0.000 0.270 147 V C 1.329 177.427 176.094 0.006 0.000 1.201 147 V CA 0.848 63.151 62.300 0.004 0.000 1.166 147 V CB -0.229 31.600 31.823 0.010 0.000 0.825 147 V HN 0.313 nan 8.190 nan 0.000 0.484 148 G N -0.449 108.351 108.800 0.001 0.000 2.159 148 G HA2 -0.050 3.897 3.960 -0.022 0.000 0.227 148 G HA3 -0.050 3.897 3.960 -0.022 0.000 0.227 148 G C 0.321 175.231 174.900 0.017 0.000 0.986 148 G CA 0.077 45.179 45.100 0.004 0.000 0.651 148 G HN 1.651 nan 8.290 nan 0.000 0.523 149 A N 0.987 123.823 122.820 0.026 0.000 2.409 149 A HA 0.692 4.998 4.320 -0.022 0.000 0.262 149 A C -0.075 177.545 177.584 0.061 0.000 1.113 149 A CA -0.438 51.635 52.037 0.060 0.000 0.790 149 A CB 0.689 19.731 19.000 0.070 0.000 1.046 149 A HN 0.153 nan 8.150 nan 0.000 0.496 150 P HA 0.068 nan 4.420 nan 0.000 0.231 150 P C -0.282 177.028 177.300 0.017 0.000 1.168 150 P CA 0.871 64.019 63.100 0.081 0.000 0.779 150 P CB 0.124 31.931 31.700 0.178 0.000 0.844 151 F N 0.482 120.433 119.950 0.000 0.000 2.603 151 F HA 0.511 5.026 4.527 -0.021 0.000 0.317 151 F C 0.411 176.208 175.800 -0.004 0.000 1.066 151 F CA -1.221 56.771 58.000 -0.015 0.000 0.941 151 F CB 1.865 40.864 39.000 -0.002 0.000 1.291 151 F HN -0.300 nan 8.300 nan 0.000 0.472 152 I N -0.965 119.726 120.570 0.201 0.000 2.865 152 I HA 0.676 4.833 4.170 -0.022 0.000 0.302 152 I C -1.540 174.676 176.117 0.165 0.000 1.140 152 I CA -0.794 60.587 61.300 0.135 0.000 1.021 152 I CB 2.480 40.507 38.000 0.045 0.000 1.233 152 I HN 0.621 nan 8.210 nan 0.000 0.427 153 E N 4.980 125.286 120.200 0.177 0.000 2.216 153 E HA 0.512 4.848 4.350 -0.022 0.000 0.260 153 E C -1.400 175.297 176.600 0.162 0.000 0.880 153 E CA -0.731 55.801 56.400 0.221 0.000 0.765 153 E CB 1.706 31.604 29.700 0.331 0.000 1.174 153 E HN 0.679 nan 8.360 nan 0.000 0.417 154 I N 4.301 124.923 120.570 0.085 0.000 2.471 154 I HA 0.012 4.168 4.170 -0.022 0.000 0.286 154 I C 0.763 176.898 176.117 0.030 0.000 1.079 154 I CA -0.268 61.031 61.300 -0.001 0.000 1.398 154 I CB 0.457 38.455 38.000 -0.003 0.000 1.403 154 I HN 0.530 nan 8.210 nan 0.000 0.530 155 H N 6.582 125.495 119.070 -0.261 0.000 3.026 155 H HA 0.020 4.561 4.556 -0.025 0.000 0.289 155 H C 0.636 175.994 175.328 0.051 0.000 1.022 155 H CA 0.162 56.117 56.048 -0.155 0.000 1.477 155 H CB 0.954 30.421 29.762 -0.491 0.000 1.510 155 H HN 0.774 nan 8.280 nan 0.000 0.535 156 T N 0.921 115.344 114.554 -0.218 0.000 3.144 156 T HA 0.105 4.441 4.350 -0.022 0.000 0.249 156 T C 1.984 176.591 174.700 -0.155 0.000 1.089 156 T CA 0.085 62.114 62.100 -0.119 0.000 0.989 156 T CB 0.161 69.043 68.868 0.023 0.000 0.992 156 T HN 0.601 nan 8.240 nan 0.000 0.540 157 G N 1.128 109.485 108.800 -0.739 0.000 2.446 157 G HA2 -0.220 3.726 3.960 -0.022 0.000 0.217 157 G HA3 -0.220 3.726 3.960 -0.022 0.000 0.217 157 G C 1.669 176.565 174.900 -0.007 0.000 1.168 157 G CA 1.058 45.986 45.100 -0.288 0.000 0.771 157 G HN 0.639 nan 8.290 nan 0.000 0.551 158 C N -0.614 118.703 119.300 0.029 0.000 2.425 158 C HA -0.021 4.425 4.460 -0.022 0.000 0.277 158 C C 2.426 177.472 174.990 0.094 0.000 1.280 158 C CA 0.636 59.716 59.018 0.103 0.000 1.744 158 C CB -1.253 26.559 27.740 0.121 0.000 1.989 158 C HN 0.591 nan 8.230 nan 0.000 0.491 159 Y N 2.478 122.764 120.300 -0.023 0.000 2.200 159 Y HA -0.045 4.491 4.550 -0.023 0.000 0.290 159 Y C 2.421 178.324 175.900 0.005 0.000 1.137 159 Y CA 1.492 59.587 58.100 -0.008 0.000 1.163 159 Y CB -0.506 37.942 38.460 -0.019 0.000 0.988 159 Y HN 0.182 nan 8.280 nan 0.000 0.518 160 A N 0.128 122.906 122.820 -0.070 0.000 1.930 160 A HA -0.144 4.163 4.320 -0.022 0.000 0.217 160 A C 1.529 179.048 177.584 -0.109 0.000 1.175 160 A CA 1.810 53.764 52.037 -0.138 0.000 0.627 160 A CB -0.607 18.424 19.000 0.052 0.000 0.815 160 A HN 0.563 nan 8.150 nan 0.000 0.443 161 D N 0.295 120.676 120.400 -0.032 0.000 2.328 161 D HA 0.307 4.934 4.640 -0.022 0.000 0.226 161 D C 0.671 176.952 176.300 -0.033 0.000 1.066 161 D CA 0.615 54.609 54.000 -0.010 0.000 0.861 161 D CB -0.277 40.548 40.800 0.041 0.000 0.912 161 D HN 0.416 nan 8.370 nan 0.000 0.521 162 A N 1.018 123.790 122.820 -0.079 0.000 2.566 162 A HA -0.081 4.226 4.320 -0.022 0.000 0.245 162 A C 1.325 178.878 177.584 -0.052 0.000 1.056 162 A CA 0.273 52.272 52.037 -0.064 0.000 0.757 162 A CB 0.341 19.278 19.000 -0.104 0.000 0.979 162 A HN 0.030 nan 8.150 nan 0.000 0.508 163 K N 0.552 120.936 120.400 -0.025 0.000 2.305 163 K HA 0.013 4.320 4.320 -0.022 0.000 0.199 163 K C 0.562 177.150 176.600 -0.020 0.000 1.047 163 K CA 1.356 57.631 56.287 -0.020 0.000 0.976 163 K CB 0.061 32.556 32.500 -0.008 0.000 0.765 163 K HN 0.920 nan 8.250 nan 0.000 0.474 164 T N -2.567 111.975 114.554 -0.020 0.000 2.906 164 T HA 0.206 4.543 4.350 -0.022 0.000 0.295 164 T C 0.173 174.862 174.700 -0.017 0.000 1.061 164 T CA -0.941 61.150 62.100 -0.015 0.000 1.000 164 T CB 1.857 70.722 68.868 -0.006 0.000 1.103 164 T HN -0.232 nan 8.240 nan 0.000 0.486 165 D N 1.049 121.441 120.400 -0.012 0.000 2.182 165 D HA -0.067 4.560 4.640 -0.022 0.000 0.201 165 D C 2.208 178.512 176.300 0.006 0.000 0.986 165 D CA 1.705 55.701 54.000 -0.006 0.000 0.847 165 D CB -0.443 40.357 40.800 0.000 0.000 0.942 165 D HN 0.765 nan 8.370 nan 0.000 0.467 166 A N 0.709 123.534 122.820 0.007 0.000 1.929 166 A HA -0.079 4.228 4.320 -0.022 0.000 0.216 166 A C 2.302 179.898 177.584 0.019 0.000 1.176 166 A CA 2.146 54.191 52.037 0.014 0.000 0.628 166 A CB -0.764 18.243 19.000 0.011 0.000 0.816 166 A HN 0.296 nan 8.150 nan 0.000 0.444 167 E N -0.325 119.882 120.200 0.012 0.000 2.072 167 E HA -0.256 4.081 4.350 -0.022 0.000 0.191 167 E C 2.033 178.650 176.600 0.029 0.000 0.985 167 E CA 1.568 57.978 56.400 0.017 0.000 0.801 167 E CB -0.814 28.890 29.700 0.006 0.000 0.750 167 E HN 0.822 nan 8.360 nan 0.000 0.452 168 Q N -0.554 119.251 119.800 0.009 0.000 2.061 168 Q HA -0.091 4.236 4.340 -0.022 0.000 0.204 168 Q C 2.517 178.588 176.000 0.118 0.000 0.984 168 Q CA 1.798 57.609 55.803 0.014 0.000 0.846 168 Q CB -0.362 28.335 28.738 -0.069 0.000 0.902 168 Q HN 0.558 nan 8.270 nan 0.000 0.421 169 A N 0.596 123.466 122.820 0.082 0.000 1.940 169 A HA -0.282 4.024 4.320 -0.022 0.000 0.219 169 A C 1.986 179.620 177.584 0.083 0.000 1.176 169 A CA 1.801 53.891 52.037 0.088 0.000 0.631 169 A CB -0.755 18.278 19.000 0.054 0.000 0.814 169 A HN 0.606 nan 8.150 nan 0.000 0.446 170 Q N -0.927 118.914 119.800 0.067 0.000 2.079 170 Q HA -0.177 4.150 4.340 -0.022 0.000 0.200 170 Q C 1.716 177.758 176.000 0.070 0.000 0.974 170 Q CA 1.404 57.240 55.803 0.054 0.000 0.840 170 Q CB -0.077 28.685 28.738 0.040 0.000 0.898 170 Q HN 0.628 nan 8.270 nan 0.000 0.430 171 E N 0.615 120.881 120.200 0.111 0.000 2.204 171 E HA -0.135 4.201 4.350 -0.022 0.000 0.194 171 E C 2.007 178.677 176.600 0.117 0.000 0.989 171 E CA 0.349 56.829 56.400 0.134 0.000 0.824 171 E CB -0.103 29.717 29.700 0.200 0.000 0.756 171 E HN 0.408 nan 8.360 nan 0.000 0.477 172 L N 0.487 121.799 121.223 0.149 0.000 2.005 172 L HA -0.151 4.176 4.340 -0.022 0.000 0.207 172 L C 2.310 179.171 176.870 -0.015 0.000 1.072 172 L CA 1.467 56.313 54.840 0.011 0.000 0.744 172 L CB -0.462 41.647 42.059 0.084 0.000 0.895 172 L HN 0.063 nan 8.230 nan 0.000 0.433 173 A N -0.045 122.788 122.820 0.020 0.000 1.908 173 A HA -0.294 4.013 4.320 -0.022 0.000 0.218 173 A C 2.386 179.972 177.584 0.002 0.000 1.181 173 A CA 2.005 54.047 52.037 0.009 0.000 0.627 173 A CB -0.685 18.325 19.000 0.017 0.000 0.818 173 A HN 0.486 nan 8.150 nan 0.000 0.445 174 R N -0.353 120.153 120.500 0.010 0.000 2.081 174 R HA -0.077 4.250 4.340 -0.022 0.000 0.235 174 R C 1.977 178.276 176.300 -0.001 0.000 1.131 174 R CA 1.748 57.852 56.100 0.007 0.000 0.960 174 R CB -0.384 29.927 30.300 0.019 0.000 0.856 174 R HN 0.551 nan 8.270 nan 0.000 0.436 175 I N 0.794 121.351 120.570 -0.021 0.000 2.226 175 I HA -0.239 3.917 4.170 -0.022 0.000 0.245 175 I C 2.606 178.702 176.117 -0.034 0.000 1.100 175 I CA 1.258 62.532 61.300 -0.044 0.000 1.374 175 I CB -0.380 37.551 38.000 -0.115 0.000 1.057 175 I HN 0.304 nan 8.210 nan 0.000 0.413 176 A N 0.825 123.621 122.820 -0.039 0.000 1.877 176 A HA -0.237 4.070 4.320 -0.022 0.000 0.216 176 A C 2.333 179.919 177.584 0.003 0.000 1.186 176 A CA 1.726 53.749 52.037 -0.024 0.000 0.620 176 A CB -0.486 18.498 19.000 -0.025 0.000 0.822 176 A HN 0.303 nan 8.150 nan 0.000 0.443 177 K N -0.486 119.920 120.400 0.009 0.000 2.097 177 K HA -0.040 4.266 4.320 -0.022 0.000 0.206 177 K C 2.313 178.952 176.600 0.065 0.000 1.049 177 K CA 1.003 57.305 56.287 0.026 0.000 0.933 177 K CB -0.308 32.195 32.500 0.005 0.000 0.717 177 K HN 0.452 nan 8.250 nan 0.000 0.442 178 A N 1.575 124.429 122.820 0.058 0.000 1.902 178 A HA -0.139 4.167 4.320 -0.022 0.000 0.217 178 A C 2.371 180.020 177.584 0.107 0.000 1.181 178 A CA 1.901 54.001 52.037 0.105 0.000 0.623 178 A CB -0.657 18.380 19.000 0.061 0.000 0.818 178 A HN 0.336 nan 8.150 nan 0.000 0.443 179 A N -1.135 121.713 122.820 0.047 0.000 1.902 179 A HA -0.081 4.226 4.320 -0.022 0.000 0.217 179 A C 2.297 179.894 177.584 0.021 0.000 1.181 179 A CA 2.271 54.319 52.037 0.018 0.000 0.623 179 A CB -1.240 17.759 19.000 -0.002 0.000 0.818 179 A HN 0.424 nan 8.150 nan 0.000 0.443 180 T N -0.782 113.800 114.554 0.047 0.000 2.788 180 T HA -0.106 4.231 4.350 -0.022 0.000 0.268 180 T C 1.598 176.355 174.700 0.096 0.000 1.044 180 T CA 1.508 63.639 62.100 0.052 0.000 1.139 180 T CB -0.354 68.548 68.868 0.056 0.000 0.867 180 T HN 0.475 nan 8.240 nan 0.000 0.454 181 F N 2.483 122.418 119.950 -0.025 0.000 2.113 181 F HA 0.079 4.593 4.527 -0.023 0.000 0.297 181 F C 2.430 178.213 175.800 -0.029 0.000 1.103 181 F CA 0.652 58.637 58.000 -0.024 0.000 1.248 181 F CB -1.066 37.922 39.000 -0.022 0.000 0.999 181 F HN 0.143 nan 8.300 nan 0.000 0.475 182 A N 0.784 123.498 122.820 -0.176 0.000 1.873 182 A HA -0.190 4.117 4.320 -0.022 0.000 0.218 182 A C 2.498 179.935 177.584 -0.245 0.000 1.193 182 A CA 2.603 54.480 52.037 -0.267 0.000 0.629 182 A CB -1.706 17.222 19.000 -0.120 0.000 0.826 182 A HN 0.549 nan 8.150 nan 0.000 0.447 183 A N 0.110 122.841 122.820 -0.149 0.000 1.933 183 A HA -0.099 4.207 4.320 -0.022 0.000 0.218 183 A C 2.468 179.973 177.584 -0.131 0.000 1.175 183 A CA 2.425 54.385 52.037 -0.128 0.000 0.628 183 A CB -1.073 17.881 19.000 -0.076 0.000 0.814 183 A HN 1.196 nan 8.150 nan 0.000 0.444 184 S N -0.930 114.697 115.700 -0.121 0.000 2.469 184 S HA -0.042 4.415 4.470 -0.022 0.000 0.238 184 S C 1.244 175.754 174.600 -0.150 0.000 0.998 184 S CA 1.334 59.478 58.200 -0.093 0.000 0.957 184 S CB -0.323 62.870 63.200 -0.012 0.000 0.764 184 S HN 0.214 nan 8.310 nan 0.000 0.514 185 L N 1.201 122.272 121.223 -0.254 0.000 2.592 185 L HA 0.433 4.760 4.340 -0.022 0.000 0.227 185 L C 1.881 178.648 176.870 -0.172 0.000 1.127 185 L CA 0.754 55.446 54.840 -0.246 0.000 0.884 185 L CB -0.540 41.294 42.059 -0.375 0.000 1.065 185 L HN 0.571 nan 8.230 nan 0.000 0.457 186 G N -0.946 107.760 108.800 -0.156 0.000 2.175 186 G HA2 -0.252 3.694 3.960 -0.022 0.000 0.244 186 G HA3 -0.252 3.694 3.960 -0.022 0.000 0.244 186 G C 0.398 175.193 174.900 -0.175 0.000 0.982 186 G CA 0.024 45.041 45.100 -0.138 0.000 0.641 186 G HN 0.238 nan 8.290 nan 0.000 0.527 187 L N 0.528 121.631 121.223 -0.200 0.000 2.417 187 L HA 0.424 4.751 4.340 -0.022 0.000 0.268 187 L C 0.898 177.576 176.870 -0.321 0.000 1.158 187 L CA -0.239 54.459 54.840 -0.237 0.000 0.819 187 L CB 0.770 42.714 42.059 -0.192 0.000 1.112 187 L HN 0.023 nan 8.230 nan 0.000 0.458 188 K N 1.783 121.853 120.400 -0.550 0.000 2.156 188 K HA 0.473 4.780 4.320 -0.022 0.000 0.271 188 K C -0.917 175.420 176.600 -0.438 0.000 0.995 188 K CA -0.503 55.341 56.287 -0.738 0.000 0.890 188 K CB 2.208 33.687 32.500 -1.702 0.000 1.073 188 K HN 0.349 nan 8.250 nan 0.000 0.454 189 V N 3.311 123.121 119.914 -0.174 0.000 2.444 189 V HA 0.425 4.531 4.120 -0.022 0.000 0.294 189 V C -1.007 175.153 176.094 0.111 0.000 1.022 189 V CA -0.610 61.690 62.300 -0.001 0.000 0.850 189 V CB 1.268 33.080 31.823 -0.020 0.000 0.992 189 V HN 0.687 nan 8.190 nan 0.000 0.426 190 N N 4.015 122.814 118.700 0.165 0.000 2.563 190 N HA 0.951 5.677 4.740 -0.022 0.000 0.288 190 N C -0.474 175.099 175.510 0.105 0.000 1.246 190 N CA 0.061 53.198 53.050 0.145 0.000 0.946 190 N CB 2.005 40.571 38.487 0.131 0.000 1.213 190 N HN 1.157 nan 8.380 nan 0.000 0.578 191 A N -1.263 121.608 122.820 0.086 0.000 2.589 191 A HA 0.827 5.133 4.320 -0.022 0.000 0.296 191 A C -0.665 176.983 177.584 0.105 0.000 1.062 191 A CA -0.179 51.916 52.037 0.096 0.000 0.686 191 A CB 1.479 20.494 19.000 0.026 0.000 1.282 191 A HN 0.762 nan 8.150 nan 0.000 0.404 192 G N 0.112 109.025 108.800 0.188 0.000 2.506 192 G HA2 0.656 4.603 3.960 -0.022 0.000 0.292 192 G HA3 0.656 4.603 3.960 -0.022 0.000 0.292 192 G C -0.995 174.069 174.900 0.272 0.000 1.425 192 G CA 0.321 45.513 45.100 0.154 0.000 0.788 192 G HN 2.162 nan 8.290 nan 0.000 0.490 193 H N -1.224 117.891 119.070 0.076 0.000 4.489 193 H HA -0.015 4.527 4.556 -0.024 0.000 0.348 193 H C 1.081 176.447 175.328 0.062 0.000 0.807 193 H CA 1.780 57.884 56.048 0.092 0.000 0.974 193 H CB -0.904 29.008 29.762 0.249 0.000 1.238 193 H HN 2.627 nan 8.280 nan 0.000 0.345 194 G N 3.524 112.201 108.800 -0.204 0.000 2.184 194 G HA2 -0.294 3.653 3.960 -0.022 0.000 0.264 194 G HA3 -0.294 3.653 3.960 -0.022 0.000 0.264 194 G C 0.583 175.507 174.900 0.039 0.000 0.975 194 G CA 0.330 45.425 45.100 -0.007 0.000 0.642 194 G HN 0.560 nan 8.290 nan 0.000 0.536 195 L N 1.652 122.886 121.223 0.018 0.000 2.453 195 L HA 0.541 4.867 4.340 -0.022 0.000 0.272 195 L C 1.243 178.100 176.870 -0.022 0.000 1.182 195 L CA 0.621 55.479 54.840 0.030 0.000 0.858 195 L CB 0.842 42.898 42.059 -0.006 0.000 1.120 195 L HN 0.460 nan 8.230 nan 0.000 0.474 196 T N -1.997 112.555 114.554 -0.003 0.000 2.864 196 T HA 0.340 4.677 4.350 -0.022 0.000 0.289 196 T C 0.796 175.438 174.700 -0.097 0.000 1.082 196 T CA -0.626 61.460 62.100 -0.024 0.000 1.009 196 T CB 0.673 69.613 68.868 0.120 0.000 1.234 196 T HN 0.345 nan 8.240 nan 0.000 0.526 197 Y N -0.200 120.102 120.300 0.003 0.000 2.333 197 Y HA -0.028 4.506 4.550 -0.027 0.000 0.290 197 Y C 2.412 178.186 175.900 -0.210 0.000 1.144 197 Y CA 1.638 59.668 58.100 -0.117 0.000 1.228 197 Y CB -0.592 37.753 38.460 -0.191 0.000 0.985 197 Y HN 0.783 nan 8.280 nan 0.000 0.542 198 H N -1.621 117.534 119.070 0.142 0.000 2.595 198 H HA 0.077 4.618 4.556 -0.024 0.000 0.265 198 H C 1.330 176.700 175.328 0.071 0.000 0.953 198 H CA 0.901 57.004 56.048 0.093 0.000 1.197 198 H CB 0.041 29.846 29.762 0.072 0.000 1.438 198 H HN 0.495 nan 8.280 nan 0.000 0.531 199 N N -0.059 118.741 118.700 0.167 0.000 2.184 199 N HA -0.013 4.714 4.740 -0.022 0.000 0.206 199 N C 1.087 176.720 175.510 0.205 0.000 1.151 199 N CA 0.163 53.320 53.050 0.179 0.000 0.878 199 N CB 0.492 39.046 38.487 0.112 0.000 1.014 199 N HN 0.062 nan 8.380 nan 0.000 0.512 200 V N 1.545 121.512 119.914 0.089 0.000 2.548 200 V HA -0.103 4.003 4.120 -0.022 0.000 0.249 200 V C 2.160 178.266 176.094 0.019 0.000 1.055 200 V CA 1.555 63.874 62.300 0.032 0.000 1.065 200 V CB -0.396 31.390 31.823 -0.061 0.000 0.681 200 V HN 0.213 nan 8.190 nan 0.000 0.462 201 K N 0.341 120.760 120.400 0.030 0.000 2.032 201 K HA -0.163 4.144 4.320 -0.022 0.000 0.209 201 K C 2.269 178.878 176.600 0.015 0.000 1.048 201 K CA 1.608 57.906 56.287 0.018 0.000 0.927 201 K CB -0.500 32.016 32.500 0.026 0.000 0.712 201 K HN 0.564 nan 8.250 nan 0.000 0.441 202 A N 1.426 124.273 122.820 0.045 0.000 1.940 202 A HA -0.165 4.141 4.320 -0.022 0.000 0.219 202 A C 2.021 179.563 177.584 -0.070 0.000 1.176 202 A CA 1.311 53.359 52.037 0.018 0.000 0.631 202 A CB -0.403 18.653 19.000 0.093 0.000 0.814 202 A HN 0.120 nan 8.150 nan 0.000 0.446 203 I N -0.328 120.174 120.570 -0.114 0.000 2.286 203 I HA -0.132 4.025 4.170 -0.022 0.000 0.245 203 I C 2.873 178.937 176.117 -0.088 0.000 1.104 203 I CA 1.254 62.453 61.300 -0.169 0.000 1.397 203 I CB -1.633 36.248 38.000 -0.197 0.000 1.072 203 I HN 0.342 nan 8.210 nan 0.000 0.417 204 A N 0.912 123.698 122.820 -0.056 0.000 1.972 204 A HA -0.052 4.255 4.320 -0.022 0.000 0.219 204 A C 2.505 180.068 177.584 -0.034 0.000 1.169 204 A CA 1.623 53.634 52.037 -0.042 0.000 0.635 204 A CB -0.600 18.378 19.000 -0.036 0.000 0.810 204 A HN 0.392 nan 8.150 nan 0.000 0.446 205 A N -0.147 122.655 122.820 -0.030 0.000 2.015 205 A HA 0.122 4.429 4.320 -0.022 0.000 0.219 205 A C 1.048 178.618 177.584 -0.024 0.000 1.163 205 A CA 0.325 52.349 52.037 -0.021 0.000 0.646 205 A CB -0.560 18.433 19.000 -0.013 0.000 0.806 205 A HN 0.479 nan 8.150 nan 0.000 0.448 206 I N 1.112 121.660 120.570 -0.036 0.000 2.769 206 I HA -0.013 4.143 4.170 -0.022 0.000 0.285 206 I C -1.458 174.647 176.117 -0.020 0.000 1.173 206 I CA -1.144 60.137 61.300 -0.032 0.000 1.389 206 I CB 0.802 38.773 38.000 -0.049 0.000 1.404 206 I HN 0.125 nan 8.210 nan 0.000 0.544 207 P HA -0.179 nan 4.420 nan 0.000 0.217 207 P C 0.968 178.267 177.300 -0.001 0.000 1.148 207 P CA 1.240 64.336 63.100 -0.007 0.000 0.828 207 P CB 0.224 31.922 31.700 -0.004 0.000 0.783 208 E N -1.630 118.568 120.200 -0.003 0.000 2.347 208 E HA -0.024 4.313 4.350 -0.022 0.000 0.196 208 E C 0.623 177.233 176.600 0.016 0.000 1.008 208 E CA 0.463 56.863 56.400 -0.001 0.000 0.852 208 E CB -0.586 29.107 29.700 -0.012 0.000 0.783 208 E HN 0.180 nan 8.360 nan 0.000 0.505 209 M N 0.659 120.269 119.600 0.016 0.000 2.252 209 M HA -0.040 4.426 4.480 -0.022 0.000 0.348 209 M C 1.216 177.562 176.300 0.077 0.000 1.334 209 M CA 0.902 56.224 55.300 0.037 0.000 1.071 209 M CB 0.243 32.845 32.600 0.003 0.000 1.763 209 M HN 0.179 nan 8.290 nan 0.000 0.452 210 H N 1.774 120.849 119.070 0.009 0.000 2.393 210 H HA 0.275 4.817 4.556 -0.023 0.000 0.307 210 H C -0.337 175.004 175.328 0.021 0.000 1.038 210 H CA 0.664 56.732 56.048 0.034 0.000 1.351 210 H CB 1.036 30.854 29.762 0.092 0.000 1.464 210 H HN 0.747 nan 8.280 nan 0.000 0.575 211 E N 0.674 120.921 120.200 0.078 0.000 2.308 211 E HA 0.363 4.700 4.350 -0.022 0.000 0.275 211 E C -1.476 175.113 176.600 -0.020 0.000 0.890 211 E CA -0.534 55.845 56.400 -0.036 0.000 0.754 211 E CB 2.106 31.777 29.700 -0.049 0.000 1.207 211 E HN 0.209 nan 8.360 nan 0.000 0.426 212 L N 3.404 124.596 121.223 -0.052 0.000 2.309 212 L HA 0.512 4.838 4.340 -0.022 0.000 0.282 212 L C -0.256 176.574 176.870 -0.066 0.000 1.036 212 L CA -1.035 53.778 54.840 -0.045 0.000 0.806 212 L CB 1.346 43.372 42.059 -0.054 0.000 1.220 212 L HN 0.440 nan 8.230 nan 0.000 0.429 213 N N 4.477 123.142 118.700 -0.058 0.000 2.511 213 N HA 0.548 5.275 4.740 -0.022 0.000 0.249 213 N C -0.939 174.519 175.510 -0.086 0.000 0.971 213 N CA -0.176 52.824 53.050 -0.084 0.000 0.938 213 N CB 1.931 40.360 38.487 -0.096 0.000 1.131 213 N HN 0.458 nan 8.380 nan 0.000 0.505 214 I N 0.264 120.774 120.570 -0.101 0.000 2.509 214 I HA 0.468 4.625 4.170 -0.022 0.000 0.293 214 I C 1.057 177.106 176.117 -0.114 0.000 1.020 214 I CA -0.607 60.626 61.300 -0.111 0.000 1.088 214 I CB 2.327 40.250 38.000 -0.128 0.000 1.267 214 I HN 0.473 nan 8.210 nan 0.000 0.430 215 G N 2.297 111.027 108.800 -0.116 0.000 2.467 215 G HA2 -0.014 3.933 3.960 -0.022 0.000 0.178 215 G HA3 -0.014 3.933 3.960 -0.022 0.000 0.178 215 G C 1.243 176.118 174.900 -0.042 0.000 1.461 215 G CA 0.158 45.186 45.100 -0.120 0.000 0.675 215 G HN 0.674 nan 8.290 nan 0.000 0.659 216 H N 1.150 120.158 119.070 -0.103 0.000 2.321 216 H HA -0.183 4.342 4.556 -0.051 0.000 0.295 216 H C 2.730 178.110 175.328 0.086 0.000 1.102 216 H CA 2.058 58.161 56.048 0.092 0.000 1.266 216 H CB -0.057 29.799 29.762 0.156 0.000 1.363 216 H HN 0.293 nan 8.280 nan 0.000 0.492 217 A N 1.042 123.877 122.820 0.026 0.000 1.908 217 A HA -0.144 4.163 4.320 -0.022 0.000 0.218 217 A C 2.737 180.382 177.584 0.101 0.000 1.181 217 A CA 1.560 53.616 52.037 0.032 0.000 0.627 217 A CB -0.779 18.233 19.000 0.019 0.000 0.818 217 A HN 0.463 nan 8.150 nan 0.000 0.445 218 I N 0.113 120.707 120.570 0.041 0.000 2.179 218 I HA -0.242 3.914 4.170 -0.022 0.000 0.242 218 I C 2.125 178.283 176.117 0.069 0.000 1.088 218 I CA 1.025 62.390 61.300 0.108 0.000 1.357 218 I CB -0.319 37.694 38.000 0.021 0.000 1.051 218 I HN 0.261 nan 8.210 nan 0.000 0.409 219 I N 0.904 121.477 120.570 0.005 0.000 2.286 219 I HA -0.165 3.992 4.170 -0.022 0.000 0.248 219 I C 2.706 178.796 176.117 -0.044 0.000 1.115 219 I CA 1.659 62.957 61.300 -0.002 0.000 1.392 219 I CB -2.158 35.863 38.000 0.035 0.000 1.065 219 I HN 0.239 nan 8.210 nan 0.000 0.418 220 G N 0.835 109.557 108.800 -0.130 0.000 2.422 220 G HA2 -0.295 3.652 3.960 -0.022 0.000 0.218 220 G HA3 -0.295 3.652 3.960 -0.022 0.000 0.218 220 G C 1.896 176.771 174.900 -0.042 0.000 1.146 220 G CA 0.827 45.846 45.100 -0.134 0.000 0.769 220 G HN 0.263 nan 8.290 nan 0.000 0.547 221 R N 1.025 121.529 120.500 0.007 0.000 2.075 221 R HA 0.259 4.586 4.340 -0.022 0.000 0.226 221 R C 2.735 179.015 176.300 -0.033 0.000 1.114 221 R CA 1.612 57.689 56.100 -0.038 0.000 0.972 221 R CB -0.904 29.341 30.300 -0.092 0.000 0.869 221 R HN 0.182 nan 8.270 nan 0.000 0.437 222 A N 0.516 123.337 122.820 0.003 0.000 1.892 222 A HA -0.170 4.136 4.320 -0.022 0.000 0.218 222 A C 2.221 179.804 177.584 -0.002 0.000 1.188 222 A CA 2.217 54.257 52.037 0.005 0.000 0.631 222 A CB -1.143 17.870 19.000 0.022 0.000 0.822 222 A HN 0.295 nan 8.150 nan 0.000 0.447 223 V N -2.787 117.125 119.914 -0.004 0.000 2.568 223 V HA -0.281 3.826 4.120 -0.022 0.000 0.253 223 V C 2.256 178.345 176.094 -0.007 0.000 1.072 223 V CA 1.972 64.272 62.300 0.000 0.000 1.084 223 V CB -1.029 30.795 31.823 0.001 0.000 0.676 223 V HN 0.446 nan 8.190 nan 0.000 0.469 224 M N 1.801 121.389 119.600 -0.019 0.000 2.171 224 M HA 0.013 4.480 4.480 -0.022 0.000 0.260 224 M C 2.414 178.697 176.300 -0.028 0.000 1.087 224 M CA 2.386 57.671 55.300 -0.025 0.000 1.154 224 M CB -1.452 31.125 32.600 -0.039 0.000 1.331 224 M HN 0.679 nan 8.290 nan 0.000 0.431 225 T N -2.057 112.475 114.554 -0.038 0.000 3.060 225 T HA 0.436 4.773 4.350 -0.022 0.000 0.249 225 T C 0.813 175.500 174.700 -0.022 0.000 1.079 225 T CA 0.519 62.597 62.100 -0.037 0.000 1.013 225 T CB -0.003 68.827 68.868 -0.062 0.000 0.975 225 T HN 0.616 nan 8.240 nan 0.000 0.518 226 G N 0.678 109.471 108.800 -0.011 0.000 2.907 226 G HA2 -0.099 3.847 3.960 -0.022 0.000 0.686 226 G HA3 -0.099 3.847 3.960 -0.022 0.000 0.686 226 G C 0.135 175.041 174.900 0.009 0.000 1.115 226 G CA -0.233 44.868 45.100 0.001 0.000 0.760 226 G HN 0.291 nan 8.290 nan 0.000 0.620 227 L N 1.267 122.502 121.223 0.020 0.000 2.013 227 L HA -0.116 4.210 4.340 -0.022 0.000 0.212 227 L C 3.066 179.955 176.870 0.031 0.000 1.073 227 L CA 2.730 57.587 54.840 0.029 0.000 0.753 227 L CB -0.262 41.817 42.059 0.033 0.000 0.890 227 L HN 0.892 nan 8.230 nan 0.000 0.432 228 K N -0.129 120.286 120.400 0.026 0.000 2.020 228 K HA -0.266 4.041 4.320 -0.022 0.000 0.212 228 K C 1.588 178.203 176.600 0.024 0.000 1.050 228 K CA 2.303 58.605 56.287 0.025 0.000 0.929 228 K CB -0.126 32.386 32.500 0.019 0.000 0.714 228 K HN 0.336 nan 8.250 nan 0.000 0.443 229 D N -0.021 120.387 120.400 0.014 0.000 2.178 229 D HA -0.077 4.550 4.640 -0.022 0.000 0.202 229 D C 1.715 178.031 176.300 0.027 0.000 0.974 229 D CA 1.118 55.123 54.000 0.009 0.000 0.841 229 D CB -0.123 40.670 40.800 -0.013 0.000 0.953 229 D HN 0.385 nan 8.370 nan 0.000 0.478 230 A N 0.455 123.299 122.820 0.040 0.000 1.898 230 A HA -0.112 4.195 4.320 -0.022 0.000 0.216 230 A C 2.476 180.170 177.584 0.183 0.000 1.181 230 A CA 1.030 53.133 52.037 0.110 0.000 0.620 230 A CB -0.646 18.418 19.000 0.107 0.000 0.819 230 A HN 0.135 nan 8.150 nan 0.000 0.442 231 V N -0.155 119.815 119.914 0.094 0.000 2.270 231 V HA -0.215 3.892 4.120 -0.022 0.000 0.245 231 V C 3.084 179.211 176.094 0.055 0.000 1.043 231 V CA 1.888 64.223 62.300 0.059 0.000 1.014 231 V CB -1.249 30.591 31.823 0.029 0.000 0.645 231 V HN 0.606 nan 8.190 nan 0.000 0.447 232 A N -0.528 122.322 122.820 0.049 0.000 1.883 232 A HA -0.245 4.062 4.320 -0.022 0.000 0.217 232 A C 2.211 179.829 177.584 0.057 0.000 1.186 232 A CA 1.875 53.935 52.037 0.038 0.000 0.624 232 A CB -0.500 18.516 19.000 0.026 0.000 0.822 232 A HN 0.522 nan 8.150 nan 0.000 0.444 233 E N -1.051 119.206 120.200 0.096 0.000 2.058 233 E HA -0.233 4.103 4.350 -0.022 0.000 0.194 233 E C 1.963 178.666 176.600 0.171 0.000 0.997 233 E CA 1.683 58.163 56.400 0.134 0.000 0.801 233 E CB -0.456 29.331 29.700 0.144 0.000 0.746 233 E HN 0.590 nan 8.360 nan 0.000 0.450 234 M N 1.349 121.067 119.600 0.197 0.000 2.065 234 M HA -0.194 4.273 4.480 -0.022 0.000 0.259 234 M C 2.045 178.326 176.300 -0.032 0.000 1.069 234 M CA 1.740 57.024 55.300 -0.026 0.000 1.110 234 M CB -0.309 32.188 32.600 -0.171 0.000 1.328 234 M HN -0.154 nan 8.290 nan 0.000 0.405 235 K N -0.215 120.179 120.400 -0.011 0.000 2.057 235 K HA -0.150 4.156 4.320 -0.022 0.000 0.207 235 K C 2.214 178.807 176.600 -0.011 0.000 1.049 235 K CA 1.756 58.031 56.287 -0.021 0.000 0.931 235 K CB -0.461 32.030 32.500 -0.015 0.000 0.714 235 K HN 0.436 nan 8.250 nan 0.000 0.440 236 R N 0.044 120.549 120.500 0.008 0.000 2.091 236 R HA -0.092 4.235 4.340 -0.022 0.000 0.238 236 R C 2.135 178.437 176.300 0.004 0.000 1.136 236 R CA 1.696 57.801 56.100 0.008 0.000 0.959 236 R CB -0.315 29.995 30.300 0.017 0.000 0.856 236 R HN 0.229 nan 8.270 nan 0.000 0.437 237 L N -0.023 121.205 121.223 0.008 0.000 2.093 237 L HA -0.146 4.181 4.340 -0.022 0.000 0.208 237 L C 2.606 179.468 176.870 -0.014 0.000 1.085 237 L CA 1.165 56.005 54.840 0.001 0.000 0.755 237 L CB -0.270 41.792 42.059 0.006 0.000 0.904 237 L HN 0.276 nan 8.230 nan 0.000 0.435 238 M N -0.552 119.032 119.600 -0.027 0.000 2.086 238 M HA -0.208 4.258 4.480 -0.022 0.000 0.261 238 M C 2.226 178.511 176.300 -0.026 0.000 1.067 238 M CA 1.803 57.082 55.300 -0.034 0.000 1.116 238 M CB -0.282 32.289 32.600 -0.048 0.000 1.348 238 M HN 0.208 nan 8.290 nan 0.000 0.407 239 L N -0.634 120.576 121.223 -0.022 0.000 2.156 239 L HA -0.159 4.167 4.340 -0.022 0.000 0.208 239 L C 2.164 179.027 176.870 -0.011 0.000 1.095 239 L CA 1.120 55.950 54.840 -0.018 0.000 0.770 239 L CB -0.714 41.336 42.059 -0.016 0.000 0.914 239 L HN 0.345 nan 8.230 nan 0.000 0.439 240 E N 0.523 120.719 120.200 -0.007 0.000 2.110 240 E HA -0.220 4.117 4.350 -0.022 0.000 0.193 240 E C 2.335 178.934 176.600 -0.003 0.000 0.988 240 E CA 1.191 57.589 56.400 -0.003 0.000 0.804 240 E CB -0.145 29.555 29.700 0.001 0.000 0.745 240 E HN 0.493 nan 8.360 nan 0.000 0.458 241 A N 1.358 124.175 122.820 -0.005 0.000 1.933 241 A HA -0.169 4.138 4.320 -0.022 0.000 0.218 241 A C 2.027 179.607 177.584 -0.007 0.000 1.175 241 A CA 1.108 53.142 52.037 -0.005 0.000 0.628 241 A CB -0.241 18.754 19.000 -0.008 0.000 0.814 241 A HN 0.016 nan 8.150 nan 0.000 0.444 242 R N -0.071 120.423 120.500 -0.011 0.000 2.189 242 R HA -0.001 4.326 4.340 -0.022 0.000 0.218 242 R C 1.255 177.551 176.300 -0.007 0.000 1.074 242 R CA 0.713 56.806 56.100 -0.011 0.000 0.991 242 R CB -0.851 29.440 30.300 -0.015 0.000 0.883 242 R HN 0.488 nan 8.270 nan 0.000 0.457 243 G N 0.000 108.797 108.800 -0.005 0.000 5.446 243 G HA2 0.000 3.947 3.960 -0.022 0.000 0.244 243 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 243 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925