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 3ome_1_B DATA FIRST_RESID 0 DATA SEQUENCE MVYIDYGVAD SIATITLNRP EAANAQNPEL LDELDAAWTR AAEDNEVKVI DATA SEQUENCE ILRANGKHFS AGHDLXXXXX XXXKISLEFI IQHEARRYLD YTLRWRNVPK DATA SEQUENCE PSIAAVQGRC ISGGLLLCWP CDLILASDDA LFSDPVALMG IGGVEYHGHT DATA SEQUENCE WELGPRKAKE ILFTGRALTA EEAERTGMVN RVVARDELDA QTRELAEQIA DATA SEQUENCE TMPPFALRQA KRAVNQTLDV QGFYAAIQSV FDIHQTGHGN ALSVSGWPVL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.257 176.300 -0.071 0.000 1.140 0 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 0 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 1 V N 1.039 120.862 119.914 -0.151 0.000 2.535 1 V HA -0.128 3.992 4.120 0.000 0.000 0.246 1 V C 0.918 176.778 176.094 -0.389 0.000 1.045 1 V CA 1.838 63.924 62.300 -0.356 0.000 1.058 1 V CB -0.255 31.176 31.823 -0.654 0.000 0.689 1 V HN 0.834 nan 8.190 nan 0.000 0.461 2 Y N -1.593 118.712 120.300 0.009 0.000 2.430 2 Y HA 0.454 5.004 4.550 0.000 0.000 0.248 2 Y C 0.588 176.483 175.900 -0.008 0.000 1.108 2 Y CA -0.637 57.466 58.100 0.005 0.000 1.264 2 Y CB 0.772 39.243 38.460 0.017 0.000 1.172 2 Y HN 0.017 nan 8.280 nan 0.000 0.520 3 I N 0.832 121.472 120.570 0.117 0.000 2.498 3 I HA 0.248 4.418 4.170 0.000 0.000 0.290 3 I C -0.945 175.195 176.117 0.037 0.000 1.032 3 I CA -0.942 60.395 61.300 0.062 0.000 1.073 3 I CB 1.677 39.707 38.000 0.051 0.000 1.251 3 I HN -0.085 nan 8.210 nan 0.000 0.426 4 D N 5.028 125.443 120.400 0.025 0.000 2.168 4 D HA 0.329 4.969 4.640 0.000 0.000 0.246 4 D C -1.130 175.209 176.300 0.064 0.000 1.050 4 D CA 0.090 54.108 54.000 0.029 0.000 0.857 4 D CB 1.928 42.725 40.800 -0.004 0.000 1.169 4 D HN 0.341 nan 8.370 nan 0.000 0.453 5 Y N 0.797 121.055 120.300 -0.069 0.000 2.361 5 Y HA 0.558 5.108 4.550 0.000 0.000 0.337 5 Y C -0.306 175.552 175.900 -0.069 0.000 0.965 5 Y CA -0.575 57.474 58.100 -0.085 0.000 1.091 5 Y CB 1.821 40.232 38.460 -0.081 0.000 1.182 5 Y HN 0.382 nan 8.280 nan 0.000 0.450 6 G N 3.522 111.995 108.800 -0.544 0.000 2.667 6 G HA2 0.596 4.556 3.960 0.000 0.000 0.298 6 G HA3 0.596 4.556 3.960 0.000 0.000 0.298 6 G C -2.296 172.262 174.900 -0.569 0.000 1.377 6 G CA -0.824 44.021 45.100 -0.425 0.000 0.964 6 G HN 0.559 nan 8.290 nan 0.000 0.493 7 V N 0.377 120.077 119.914 -0.355 0.000 2.487 7 V HA 0.874 4.995 4.120 0.000 0.000 0.298 7 V C 0.108 176.116 176.094 -0.143 0.000 1.028 7 V CA -0.343 61.803 62.300 -0.256 0.000 0.860 7 V CB 1.161 32.881 31.823 -0.173 0.000 0.991 7 V HN 1.439 nan 8.190 nan 0.000 0.427 8 A N 2.916 125.663 122.820 -0.121 0.000 2.566 8 A HA 0.683 5.004 4.320 0.000 0.000 0.297 8 A C -0.484 177.061 177.584 -0.065 0.000 1.059 8 A CA -0.495 51.495 52.037 -0.079 0.000 0.691 8 A CB 1.180 20.136 19.000 -0.074 0.000 1.282 8 A HN 0.863 nan 8.150 nan 0.000 0.401 9 D N 1.673 122.045 120.400 -0.046 0.000 2.708 9 D HA -0.183 4.458 4.640 0.000 0.000 0.236 9 D C 0.632 176.911 176.300 -0.035 0.000 1.146 9 D CA 1.697 55.676 54.000 -0.035 0.000 0.662 9 D CB -1.587 39.192 40.800 -0.034 0.000 1.059 9 D HN 1.344 nan 8.370 nan 0.000 0.428 10 S N -2.432 113.248 115.700 -0.034 0.000 3.261 10 S HA -0.266 4.204 4.470 0.000 0.000 0.287 10 S C 0.524 175.099 174.600 -0.042 0.000 1.281 10 S CA 1.051 59.234 58.200 -0.028 0.000 1.053 10 S CB -1.209 61.982 63.200 -0.015 0.000 1.251 10 S HN 0.631 nan 8.310 nan 0.000 0.659 11 I N 1.320 121.850 120.570 -0.067 0.000 2.389 11 I HA 0.619 4.789 4.170 0.000 0.000 0.288 11 I C 0.261 176.288 176.117 -0.150 0.000 0.999 11 I CA -0.463 60.782 61.300 -0.090 0.000 1.129 11 I CB 1.679 39.630 38.000 -0.083 0.000 1.288 11 I HN 0.253 nan 8.210 nan 0.000 0.444 12 A N 4.554 127.267 122.820 -0.178 0.000 2.289 12 A HA 0.671 4.992 4.320 0.000 0.000 0.298 12 A C -0.106 177.292 177.584 -0.311 0.000 1.208 12 A CA -0.231 51.617 52.037 -0.315 0.000 0.845 12 A CB 0.280 19.130 19.000 -0.250 0.000 1.125 12 A HN 0.649 nan 8.150 nan 0.000 0.517 13 T N 3.559 117.892 114.554 -0.369 0.000 2.770 13 T HA 0.516 4.866 4.350 0.000 0.000 0.283 13 T C -0.271 174.272 174.700 -0.262 0.000 0.988 13 T CA 0.102 62.044 62.100 -0.262 0.000 0.957 13 T CB 0.350 69.105 68.868 -0.188 0.000 0.930 13 T HN 0.453 nan 8.240 nan 0.000 0.443 14 I N 3.147 123.587 120.570 -0.217 0.000 2.355 14 I HA 0.328 4.498 4.170 0.000 0.000 0.288 14 I C 0.122 176.165 176.117 -0.124 0.000 0.999 14 I CA -0.535 60.665 61.300 -0.165 0.000 1.163 14 I CB 1.576 39.394 38.000 -0.304 0.000 1.316 14 I HN 0.481 nan 8.210 nan 0.000 0.454 15 T N 7.170 121.678 114.554 -0.077 0.000 2.786 15 T HA 0.457 4.807 4.350 0.000 0.000 0.283 15 T C 0.007 174.675 174.700 -0.053 0.000 0.992 15 T CA -0.545 61.519 62.100 -0.059 0.000 0.954 15 T CB 0.943 69.784 68.868 -0.045 0.000 0.934 15 T HN 0.289 nan 8.240 nan 0.000 0.440 16 L N 3.995 125.167 121.223 -0.084 0.000 2.500 16 L HA 0.256 4.596 4.340 0.000 0.000 0.272 16 L C 0.806 177.650 176.870 -0.043 0.000 1.149 16 L CA -0.213 54.573 54.840 -0.089 0.000 0.897 16 L CB -0.097 41.836 42.059 -0.211 0.000 1.178 16 L HN 0.544 nan 8.230 nan 0.000 0.473 17 N N 3.570 122.279 118.700 0.014 0.000 2.735 17 N HA 0.156 4.896 4.740 0.000 0.000 0.312 17 N C -0.252 175.311 175.510 0.088 0.000 1.843 17 N CA -0.169 52.901 53.050 0.033 0.000 0.945 17 N CB 0.295 38.797 38.487 0.025 0.000 1.299 17 N HN 0.447 nan 8.380 nan 0.000 0.489 18 R N 1.141 121.690 120.500 0.081 0.000 2.795 18 R HA 0.272 4.612 4.340 0.000 0.000 0.320 18 R C -1.782 174.552 176.300 0.055 0.000 1.223 18 R CA -1.384 54.787 56.100 0.119 0.000 1.305 18 R CB 0.640 31.027 30.300 0.145 0.000 1.318 18 R HN 0.200 nan 8.270 nan 0.000 0.636 19 P HA -0.214 nan 4.420 nan 0.000 0.219 19 P C 0.845 178.167 177.300 0.037 0.000 1.146 19 P CA 1.201 64.317 63.100 0.025 0.000 0.808 19 P CB 0.261 31.969 31.700 0.013 0.000 0.779 20 E N 1.010 121.237 120.200 0.044 0.000 2.204 20 E HA -0.133 4.217 4.350 0.000 0.000 0.195 20 E C 1.433 178.059 176.600 0.045 0.000 0.990 20 E CA 1.552 57.978 56.400 0.044 0.000 0.821 20 E CB -1.023 28.706 29.700 0.047 0.000 0.750 20 E HN 0.240 nan 8.360 nan 0.000 0.477 21 A N 0.448 123.294 122.820 0.044 0.000 2.500 21 A HA 0.643 4.963 4.320 0.000 0.000 0.267 21 A C 1.196 178.792 177.584 0.020 0.000 1.290 21 A CA 0.425 52.480 52.037 0.030 0.000 0.928 21 A CB -0.023 18.991 19.000 0.024 0.000 1.066 21 A HN 0.560 nan 8.150 nan 0.000 0.516 22 A N 0.244 123.086 122.820 0.037 0.000 2.832 22 A HA -0.227 4.093 4.320 0.000 0.000 0.280 22 A C 0.673 178.258 177.584 0.001 0.000 1.464 22 A CA 0.833 52.900 52.037 0.050 0.000 0.804 22 A CB -2.487 16.538 19.000 0.042 0.000 1.020 22 A HN 1.248 nan 8.150 nan 0.000 0.563 23 N N -3.849 114.840 118.700 -0.020 0.000 2.725 23 N HA -0.211 4.529 4.740 0.000 0.000 0.249 23 N C 0.257 175.722 175.510 -0.075 0.000 1.103 23 N CA 1.567 54.577 53.050 -0.068 0.000 0.707 23 N CB -2.017 36.382 38.487 -0.147 0.000 1.043 23 N HN 2.085 nan 8.380 nan 0.000 0.553 24 A N 0.366 123.158 122.820 -0.046 0.000 2.540 24 A HA 0.137 4.458 4.320 0.000 0.000 0.239 24 A C 0.641 178.202 177.584 -0.037 0.000 1.061 24 A CA 0.396 52.414 52.037 -0.031 0.000 0.758 24 A CB 0.243 19.234 19.000 -0.015 0.000 0.991 24 A HN 0.289 nan 8.150 nan 0.000 0.502 25 Q N 1.931 121.747 119.800 0.027 0.000 2.398 25 Q HA 0.260 4.600 4.340 0.000 0.000 0.251 25 Q C -0.283 175.762 176.000 0.076 0.000 0.999 25 Q CA -0.741 55.100 55.803 0.063 0.000 0.874 25 Q CB 0.911 29.774 28.738 0.209 0.000 1.215 25 Q HN 0.860 nan 8.270 nan 0.000 0.470 26 N N 1.917 120.585 118.700 -0.054 0.000 2.413 26 N HA 0.277 5.018 4.740 0.000 0.000 0.266 26 N C -2.249 173.266 175.510 0.008 0.000 1.238 26 N CA -2.115 50.916 53.050 -0.033 0.000 0.972 26 N CB 0.140 38.565 38.487 -0.104 0.000 1.210 26 N HN 0.017 nan 8.380 nan 0.000 0.547 27 P HA -0.065 nan 4.420 nan 0.000 0.217 27 P C 0.604 177.961 177.300 0.095 0.000 1.150 27 P CA 1.432 64.565 63.100 0.055 0.000 0.832 27 P CB 0.225 31.948 31.700 0.039 0.000 0.787 28 E N -0.451 119.797 120.200 0.080 0.000 2.077 28 E HA -0.136 4.214 4.350 0.000 0.000 0.193 28 E C 1.989 178.694 176.600 0.175 0.000 0.989 28 E CA 0.736 57.232 56.400 0.159 0.000 0.800 28 E CB -1.270 28.595 29.700 0.275 0.000 0.746 28 E HN 0.183 nan 8.360 nan 0.000 0.452 29 L N 0.124 121.342 121.223 -0.008 0.000 2.046 29 L HA -0.161 4.179 4.340 0.000 0.000 0.208 29 L C 2.011 178.964 176.870 0.140 0.000 1.077 29 L CA 1.219 56.064 54.840 0.008 0.000 0.747 29 L CB -0.081 41.820 42.059 -0.264 0.000 0.896 29 L HN 0.168 nan 8.230 nan 0.000 0.432 30 L N -0.374 120.965 121.223 0.193 0.000 2.093 30 L HA -0.214 4.126 4.340 0.000 0.000 0.208 30 L C 2.208 179.314 176.870 0.393 0.000 1.085 30 L CA 1.105 56.164 54.840 0.364 0.000 0.755 30 L CB -0.700 41.618 42.059 0.433 0.000 0.904 30 L HN 0.316 nan 8.230 nan 0.000 0.435 31 D N 0.007 120.596 120.400 0.316 0.000 2.117 31 D HA -0.180 4.460 4.640 0.000 0.000 0.197 31 D C 2.101 178.477 176.300 0.126 0.000 0.987 31 D CA 1.118 55.258 54.000 0.233 0.000 0.829 31 D CB -0.059 40.861 40.800 0.200 0.000 0.961 31 D HN 0.368 nan 8.370 nan 0.000 0.460 32 E N -0.060 120.224 120.200 0.139 0.000 2.077 32 E HA -0.148 4.202 4.350 0.000 0.000 0.193 32 E C 2.044 178.677 176.600 0.055 0.000 0.989 32 E CA 0.310 56.766 56.400 0.093 0.000 0.800 32 E CB -0.077 29.703 29.700 0.133 0.000 0.746 32 E HN 0.099 nan 8.360 nan 0.000 0.452 33 L N 1.609 122.882 121.223 0.083 0.000 2.046 33 L HA -0.185 4.156 4.340 0.000 0.000 0.208 33 L C 1.831 178.732 176.870 0.051 0.000 1.077 33 L CA 2.023 56.880 54.840 0.027 0.000 0.747 33 L CB -0.425 41.642 42.059 0.014 0.000 0.896 33 L HN 0.001 nan 8.230 nan 0.000 0.432 34 D N -0.766 119.705 120.400 0.118 0.000 2.117 34 D HA -0.154 4.486 4.640 0.000 0.000 0.198 34 D C 2.150 178.487 176.300 0.062 0.000 0.982 34 D CA 1.316 55.396 54.000 0.134 0.000 0.828 34 D CB 0.008 40.556 40.800 -0.421 0.000 0.967 34 D HN 0.434 nan 8.370 nan 0.000 0.464 35 A N 0.477 123.293 122.820 -0.006 0.000 1.908 35 A HA -0.013 4.307 4.320 0.000 0.000 0.218 35 A C 2.364 179.892 177.584 -0.093 0.000 1.181 35 A CA 2.220 54.234 52.037 -0.038 0.000 0.627 35 A CB -1.078 17.894 19.000 -0.047 0.000 0.818 35 A HN 0.323 nan 8.150 nan 0.000 0.445 36 A N -1.440 121.311 122.820 -0.115 0.000 1.877 36 A HA -0.152 4.168 4.320 0.000 0.000 0.216 36 A C 1.973 179.473 177.584 -0.141 0.000 1.186 36 A CA 1.405 53.302 52.037 -0.234 0.000 0.620 36 A CB -0.922 17.988 19.000 -0.150 0.000 0.822 36 A HN 0.730 nan 8.150 nan 0.000 0.443 37 W N 0.261 121.454 121.300 -0.179 0.000 2.358 37 W HA -0.118 4.542 4.660 -0.000 0.000 0.303 37 W C 2.700 179.198 176.519 -0.036 0.000 1.208 37 W CA 1.982 59.249 57.345 -0.130 0.000 1.274 37 W CB -0.706 28.600 29.460 -0.256 0.000 1.138 37 W HN 0.247 nan 8.180 nan 0.000 0.515 38 T N -0.178 114.495 114.554 0.199 0.000 2.708 38 T HA -0.203 4.147 4.350 0.000 0.000 0.266 38 T C 1.752 176.475 174.700 0.039 0.000 1.037 38 T CA 1.502 63.671 62.100 0.114 0.000 1.146 38 T CB -0.301 68.604 68.868 0.061 0.000 0.865 38 T HN 0.093 nan 8.240 nan 0.000 0.435 39 R N 0.747 121.207 120.500 -0.067 0.000 2.096 39 R HA -0.126 4.214 4.340 0.000 0.000 0.240 39 R C 2.763 179.070 176.300 0.013 0.000 1.139 39 R CA 1.590 57.610 56.100 -0.134 0.000 0.952 39 R CB -0.540 29.459 30.300 -0.502 0.000 0.854 39 R HN 0.387 nan 8.270 nan 0.000 0.436 40 A N 0.769 123.638 122.820 0.082 0.000 1.902 40 A HA -0.102 4.218 4.320 0.000 0.000 0.217 40 A C 2.327 179.982 177.584 0.118 0.000 1.181 40 A CA 1.647 53.778 52.037 0.157 0.000 0.623 40 A CB -0.607 18.455 19.000 0.104 0.000 0.818 40 A HN 0.443 nan 8.150 nan 0.000 0.443 41 A N -0.320 122.581 122.820 0.136 0.000 1.933 41 A HA -0.151 4.169 4.320 0.000 0.000 0.218 41 A C 1.853 179.494 177.584 0.096 0.000 1.175 41 A CA 1.627 53.746 52.037 0.138 0.000 0.628 41 A CB -0.372 18.730 19.000 0.169 0.000 0.814 41 A HN 0.639 nan 8.150 nan 0.000 0.444 42 E N -0.648 119.597 120.200 0.076 0.000 2.472 42 E HA -0.008 4.342 4.350 0.000 0.000 0.196 42 E C -0.373 176.258 176.600 0.052 0.000 1.033 42 E CA -0.137 56.296 56.400 0.056 0.000 0.886 42 E CB 0.205 29.928 29.700 0.039 0.000 0.944 42 E HN 0.431 nan 8.360 nan 0.000 0.492 43 D N 0.560 120.999 120.400 0.064 0.000 2.339 43 D HA 0.051 4.691 4.640 0.000 0.000 0.241 43 D C 0.802 177.135 176.300 0.054 0.000 1.183 43 D CA 0.168 54.206 54.000 0.062 0.000 0.859 43 D CB 0.435 41.290 40.800 0.090 0.000 1.067 43 D HN 0.133 nan 8.370 nan 0.000 0.484 44 N N 3.734 122.460 118.700 0.043 0.000 2.453 44 N HA -0.149 4.591 4.740 0.000 0.000 0.183 44 N C 1.271 176.801 175.510 0.033 0.000 1.041 44 N CA 0.863 53.937 53.050 0.039 0.000 0.900 44 N CB -0.370 38.136 38.487 0.032 0.000 0.961 44 N HN 0.487 nan 8.380 nan 0.000 0.443 45 E N -0.191 120.026 120.200 0.029 0.000 2.274 45 E HA 0.003 4.353 4.350 0.000 0.000 0.194 45 E C 0.063 176.672 176.600 0.015 0.000 0.996 45 E CA 0.271 56.683 56.400 0.019 0.000 0.840 45 E CB -0.084 29.625 29.700 0.014 0.000 0.772 45 E HN 0.487 nan 8.360 nan 0.000 0.491 46 V N 2.301 122.229 119.914 0.024 0.000 2.432 46 V HA 0.054 4.175 4.120 0.000 0.000 0.271 46 V C 1.155 177.262 176.094 0.020 0.000 1.046 46 V CA 0.191 62.499 62.300 0.012 0.000 0.945 46 V CB 1.351 33.189 31.823 0.024 0.000 0.992 46 V HN 0.045 nan 8.190 nan 0.000 0.471 47 K N 3.233 123.638 120.400 0.009 0.000 2.335 47 K HA 0.326 4.646 4.320 0.000 0.000 0.195 47 K C -0.255 176.353 176.600 0.013 0.000 1.058 47 K CA 0.408 56.706 56.287 0.017 0.000 0.988 47 K CB 1.040 33.548 32.500 0.013 0.000 0.880 47 K HN 0.488 nan 8.250 nan 0.000 0.513 48 V N 1.706 121.616 119.914 -0.007 0.000 2.971 48 V HA 0.399 4.519 4.120 0.000 0.000 0.309 48 V C -0.976 175.088 176.094 -0.050 0.000 1.130 48 V CA -0.926 61.365 62.300 -0.014 0.000 0.964 48 V CB 2.413 34.226 31.823 -0.017 0.000 1.029 48 V HN 0.033 nan 8.190 nan 0.000 0.427 49 I N 4.016 124.548 120.570 -0.064 0.000 2.433 49 I HA 0.534 4.704 4.170 0.000 0.000 0.292 49 I C -0.766 175.259 176.117 -0.153 0.000 1.001 49 I CA -0.421 60.785 61.300 -0.158 0.000 1.119 49 I CB 1.882 39.725 38.000 -0.263 0.000 1.289 49 I HN 0.398 nan 8.210 nan 0.000 0.438 50 I N 6.405 126.868 120.570 -0.178 0.000 2.404 50 I HA 0.324 4.494 4.170 0.000 0.000 0.293 50 I C -0.841 175.172 176.117 -0.173 0.000 0.992 50 I CA -0.777 60.445 61.300 -0.129 0.000 1.149 50 I CB 1.974 39.917 38.000 -0.094 0.000 1.315 50 I HN 0.326 nan 8.210 nan 0.000 0.446 51 L N 8.500 129.665 121.223 -0.097 0.000 2.287 51 L HA 0.596 4.936 4.340 0.000 0.000 0.287 51 L C -0.162 176.769 176.870 0.101 0.000 1.022 51 L CA 0.115 54.930 54.840 -0.041 0.000 0.814 51 L CB 0.488 42.581 42.059 0.057 0.000 1.217 51 L HN 0.707 nan 8.230 nan 0.000 0.420 52 R N 4.269 124.814 120.500 0.075 0.000 2.846 52 R HA 1.034 5.374 4.340 0.000 0.000 0.263 52 R C -1.685 174.655 176.300 0.067 0.000 1.080 52 R CA -0.914 55.268 56.100 0.137 0.000 0.961 52 R CB 1.398 31.730 30.300 0.053 0.000 1.231 52 R HN 0.609 nan 8.270 nan 0.000 0.465 53 A N 0.929 123.793 122.820 0.074 0.000 2.486 53 A HA 0.502 4.822 4.320 0.000 0.000 0.300 53 A C -1.482 176.098 177.584 -0.007 0.000 1.048 53 A CA -1.030 50.988 52.037 -0.032 0.000 0.696 53 A CB 1.708 20.624 19.000 -0.139 0.000 1.278 53 A HN 0.671 nan 8.150 nan 0.000 0.405 54 N N 0.543 119.226 118.700 -0.028 0.000 2.513 54 N HA 0.632 5.372 4.740 0.000 0.000 0.274 54 N C 0.706 176.203 175.510 -0.022 0.000 1.189 54 N CA 1.389 54.427 53.050 -0.019 0.000 0.975 54 N CB 1.382 39.859 38.487 -0.017 0.000 1.157 54 N HN 1.676 nan 8.380 nan 0.000 0.465 55 G N -0.528 108.256 108.800 -0.028 0.000 2.587 55 G HA2 -0.156 3.804 3.960 0.000 0.000 0.212 55 G HA3 -0.156 3.804 3.960 0.000 0.000 0.212 55 G C 0.677 175.523 174.900 -0.090 0.000 1.327 55 G CA 0.422 45.495 45.100 -0.045 0.000 0.898 55 G HN 0.705 nan 8.290 nan 0.000 0.551 56 K N -0.973 119.322 120.400 -0.176 0.000 2.186 56 K HA 0.260 4.580 4.320 0.000 0.000 0.202 56 K C 1.099 177.393 176.600 -0.509 0.000 1.052 56 K CA 2.033 58.088 56.287 -0.387 0.000 0.965 56 K CB -0.196 31.961 32.500 -0.573 0.000 0.746 56 K HN 0.949 nan 8.250 nan 0.000 0.457 57 H N -1.919 117.151 119.070 0.000 0.000 2.529 57 H HA 0.332 4.888 4.556 0.000 0.000 0.348 57 H C 0.235 175.582 175.328 0.033 0.000 1.079 57 H CA -1.421 54.631 56.048 0.007 0.000 1.198 57 H CB 1.544 31.299 29.762 -0.013 0.000 1.521 57 H HN 0.124 nan 8.280 nan 0.000 0.514 58 F N 2.339 122.305 119.950 0.027 0.000 2.069 58 F HA -0.111 4.416 4.527 0.000 0.000 0.298 58 F C 0.570 176.369 175.800 -0.001 0.000 1.113 58 F CA 1.399 59.391 58.000 -0.013 0.000 1.214 58 F CB 0.502 39.467 39.000 -0.058 0.000 0.978 58 F HN 0.416 nan 8.300 nan 0.000 0.474 59 S N -1.797 113.920 115.700 0.028 0.000 2.582 59 S HA 0.534 5.004 4.470 0.000 0.000 0.287 59 S C 0.082 174.663 174.600 -0.032 0.000 1.146 59 S CA -0.398 57.748 58.200 -0.089 0.000 0.941 59 S CB 0.845 63.930 63.200 -0.191 0.000 1.115 59 S HN 0.486 nan 8.310 nan 0.000 0.458 60 A N 2.856 125.642 122.820 -0.057 0.000 2.209 60 A HA 0.582 4.902 4.320 0.000 0.000 0.212 60 A C 1.492 179.025 177.584 -0.085 0.000 1.158 60 A CA 1.364 53.355 52.037 -0.077 0.000 0.742 60 A CB -1.185 17.772 19.000 -0.072 0.000 0.790 60 A HN 2.276 nan 8.150 nan 0.000 0.472 61 G N -1.682 107.056 108.800 -0.104 0.000 2.384 61 G HA2 -0.077 3.884 3.960 0.000 0.000 0.204 61 G HA3 -0.077 3.884 3.960 0.000 0.000 0.204 61 G C -0.558 174.262 174.900 -0.133 0.000 1.237 61 G CA -0.334 44.648 45.100 -0.198 0.000 1.060 61 G HN 0.651 nan 8.290 nan 0.000 0.514 62 H N 0.666 119.714 119.070 -0.036 0.000 2.652 62 H HA 0.422 4.978 4.556 0.000 0.000 0.349 62 H C -0.329 175.015 175.328 0.025 0.000 1.099 62 H CA 0.057 56.105 56.048 -0.001 0.000 1.417 62 H CB 1.279 31.020 29.762 -0.035 0.000 1.457 62 H HN 0.421 nan 8.280 nan 0.000 0.568 63 D N 3.505 124.011 120.400 0.176 0.000 2.393 63 D HA 0.144 4.784 4.640 0.000 0.000 0.232 63 D C 0.128 176.493 176.300 0.109 0.000 1.192 63 D CA -0.174 53.884 54.000 0.096 0.000 0.882 63 D CB -0.294 40.534 40.800 0.048 0.000 1.038 63 D HN 0.431 nan 8.370 nan 0.000 0.499 74 I N 3.319 123.799 120.570 -0.149 0.000 2.325 74 I HA 0.355 4.525 4.170 0.000 0.000 0.291 74 I C 1.119 177.184 176.117 -0.086 0.000 1.019 74 I CA -0.832 60.346 61.300 -0.204 0.000 1.302 74 I CB 1.558 39.449 38.000 -0.182 0.000 1.401 74 I HN 0.798 nan 8.210 nan 0.000 0.485 75 S N 5.682 121.356 115.700 -0.043 0.000 2.632 75 S HA 0.237 4.707 4.470 0.000 0.000 0.271 75 S C 0.717 175.373 174.600 0.093 0.000 1.260 75 S CA -0.767 57.457 58.200 0.039 0.000 1.010 75 S CB 1.905 65.144 63.200 0.065 0.000 0.965 75 S HN 0.594 nan 8.310 nan 0.000 0.534 76 L N 1.488 122.754 121.223 0.073 0.000 2.083 76 L HA 0.001 4.342 4.340 0.000 0.000 0.209 76 L C 2.547 179.479 176.870 0.103 0.000 1.083 76 L CA 2.209 57.096 54.840 0.078 0.000 0.752 76 L CB -1.177 40.918 42.059 0.060 0.000 0.899 76 L HN 1.049 nan 8.230 nan 0.000 0.433 77 E N -1.122 119.143 120.200 0.107 0.000 2.097 77 E HA -0.339 4.012 4.350 0.000 0.000 0.196 77 E C 2.198 178.891 176.600 0.154 0.000 1.000 77 E CA 1.849 58.316 56.400 0.112 0.000 0.804 77 E CB -0.443 29.316 29.700 0.098 0.000 0.740 77 E HN 0.541 nan 8.360 nan 0.000 0.454 78 F N 1.003 120.980 119.950 0.045 0.000 2.102 78 F HA -0.151 4.376 4.527 0.000 0.000 0.298 78 F C 2.012 177.889 175.800 0.128 0.000 1.105 78 F CA 1.568 59.622 58.000 0.090 0.000 1.239 78 F CB -0.099 38.917 39.000 0.027 0.000 0.991 78 F HN 0.012 nan 8.300 nan 0.000 0.474 79 I N 0.185 120.901 120.570 0.244 0.000 2.226 79 I HA -0.333 3.838 4.170 0.000 0.000 0.245 79 I C 2.374 178.517 176.117 0.042 0.000 1.100 79 I CA 1.488 62.833 61.300 0.076 0.000 1.374 79 I CB -0.500 37.471 38.000 -0.047 0.000 1.057 79 I HN 0.190 nan 8.210 nan 0.000 0.413 80 I N 0.298 120.914 120.570 0.078 0.000 2.179 80 I HA -0.328 3.842 4.170 0.000 0.000 0.242 80 I C 2.638 178.802 176.117 0.077 0.000 1.088 80 I CA 1.490 62.871 61.300 0.135 0.000 1.357 80 I CB -0.397 37.688 38.000 0.142 0.000 1.051 80 I HN 0.304 nan 8.210 nan 0.000 0.409 81 Q N -0.172 119.609 119.800 -0.031 0.000 2.077 81 Q HA -0.268 4.072 4.340 0.000 0.000 0.206 81 Q C 2.180 177.968 176.000 -0.354 0.000 0.989 81 Q CA 2.012 57.699 55.803 -0.193 0.000 0.853 81 Q CB -0.212 28.365 28.738 -0.269 0.000 0.907 81 Q HN 0.606 nan 8.270 nan 0.000 0.418 82 H N 0.034 118.896 119.070 -0.347 0.000 2.333 82 H HA -0.029 4.528 4.556 0.000 0.000 0.302 82 H C 1.836 176.914 175.328 -0.417 0.000 1.075 82 H CA 1.273 57.075 56.048 -0.410 0.000 1.348 82 H CB 0.126 29.602 29.762 -0.478 0.000 1.393 82 H HN 0.268 nan 8.280 nan 0.000 0.509 83 E N 0.297 120.413 120.200 -0.140 0.000 2.150 83 E HA -0.096 4.254 4.350 0.000 0.000 0.193 83 E C 2.357 178.949 176.600 -0.014 0.000 0.985 83 E CA 0.679 57.027 56.400 -0.086 0.000 0.814 83 E CB -0.062 29.812 29.700 0.291 0.000 0.752 83 E HN 0.478 nan 8.360 nan 0.000 0.466 84 A N 1.858 124.676 122.820 -0.005 0.000 1.933 84 A HA -0.199 4.121 4.320 0.000 0.000 0.218 84 A C 2.136 179.499 177.584 -0.368 0.000 1.175 84 A CA 1.359 53.220 52.037 -0.293 0.000 0.628 84 A CB -0.402 18.453 19.000 -0.242 0.000 0.814 84 A HN 0.070 nan 8.150 nan 0.000 0.444 85 R N -0.672 119.591 120.500 -0.395 0.000 2.064 85 R HA -0.035 4.306 4.340 0.000 0.000 0.228 85 R C 2.303 178.111 176.300 -0.820 0.000 1.144 85 R CA 1.457 57.247 56.100 -0.517 0.000 0.932 85 R CB -0.222 29.777 30.300 -0.502 0.000 0.833 85 R HN 0.445 nan 8.270 nan 0.000 0.429 86 R N -1.342 118.635 120.500 -0.871 0.000 2.173 86 R HA -0.006 4.334 4.340 0.000 0.000 0.208 86 R C 1.513 177.525 176.300 -0.479 0.000 1.035 86 R CA 0.707 56.179 56.100 -1.047 0.000 1.004 86 R CB 0.229 30.023 30.300 -0.842 0.000 0.917 86 R HN 0.325 nan 8.270 nan 0.000 0.462 87 Y N -1.008 119.119 120.300 -0.288 0.000 2.524 87 Y HA 0.106 4.656 4.550 0.001 0.000 0.270 87 Y C 1.608 177.428 175.900 -0.134 0.000 1.094 87 Y CA -0.312 57.708 58.100 -0.134 0.000 1.276 87 Y CB -0.061 38.382 38.460 -0.029 0.000 1.130 87 Y HN -0.054 nan 8.280 nan 0.000 0.536 88 L N -0.215 120.949 121.223 -0.098 0.000 2.379 88 L HA 0.156 4.496 4.340 0.000 0.000 0.190 88 L C 1.594 178.326 176.870 -0.231 0.000 1.111 88 L CA 1.452 56.188 54.840 -0.173 0.000 0.820 88 L CB -0.557 41.202 42.059 -0.500 0.000 1.046 88 L HN -0.155 nan 8.230 nan 0.000 0.485 89 D N -0.906 119.323 120.400 -0.287 0.000 2.117 89 D HA -0.206 4.434 4.640 0.000 0.000 0.197 89 D C 2.126 178.293 176.300 -0.221 0.000 0.987 89 D CA 1.415 55.285 54.000 -0.216 0.000 0.829 89 D CB -0.269 40.419 40.800 -0.187 0.000 0.961 89 D HN 0.263 nan 8.370 nan 0.000 0.460 90 Y N 1.519 121.503 120.300 -0.527 0.000 2.128 90 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 90 Y C 2.743 177.692 175.900 -1.585 0.000 1.154 90 Y CA 0.963 58.489 58.100 -0.958 0.000 1.149 90 Y CB -1.231 36.685 38.460 -0.907 0.000 0.976 90 Y HN 0.000 nan 8.280 nan 0.000 0.505 91 T N 0.634 114.592 114.554 -0.992 0.000 2.746 91 T HA -0.175 4.175 4.350 0.000 0.000 0.267 91 T C 2.268 176.650 174.700 -0.531 0.000 1.039 91 T CA 1.408 62.974 62.100 -0.890 0.000 1.142 91 T CB -0.631 67.793 68.868 -0.740 0.000 0.866 91 T HN 0.205 nan 8.240 nan 0.000 0.444 92 L N 0.286 121.342 121.223 -0.278 0.000 2.109 92 L HA 0.027 4.367 4.340 0.000 0.000 0.207 92 L C 2.850 179.663 176.870 -0.094 0.000 1.086 92 L CA 1.016 55.840 54.840 -0.026 0.000 0.760 92 L CB -0.403 41.696 42.059 0.067 0.000 0.910 92 L HN 0.147 nan 8.230 nan 0.000 0.437 93 R N -0.312 120.054 120.500 -0.223 0.000 2.081 93 R HA -0.207 4.133 4.340 0.000 0.000 0.235 93 R C 2.186 178.412 176.300 -0.123 0.000 1.131 93 R CA 1.795 57.801 56.100 -0.156 0.000 0.960 93 R CB -0.204 30.000 30.300 -0.161 0.000 0.856 93 R HN 0.297 nan 8.270 nan 0.000 0.436 94 W N 0.981 122.035 121.300 -0.411 0.000 2.358 94 W HA -0.067 4.593 4.660 0.000 0.000 0.303 94 W C 2.226 178.429 176.519 -0.526 0.000 1.208 94 W CA 0.362 57.190 57.345 -0.862 0.000 1.274 94 W CB -1.092 27.462 29.460 -1.510 0.000 1.138 94 W HN 0.187 nan 8.180 nan 0.000 0.515 95 R N 0.966 121.420 120.500 -0.077 0.000 2.117 95 R HA -0.181 4.159 4.340 0.000 0.000 0.243 95 R C 1.146 177.472 176.300 0.043 0.000 1.143 95 R CA 1.542 57.660 56.100 0.031 0.000 0.968 95 R CB -0.658 29.719 30.300 0.129 0.000 0.863 95 R HN 0.157 nan 8.270 nan 0.000 0.444 96 N N 0.157 118.879 118.700 0.037 0.000 2.280 96 N HA 0.019 4.759 4.740 0.000 0.000 0.192 96 N C -0.220 175.334 175.510 0.072 0.000 1.109 96 N CA 0.042 53.121 53.050 0.049 0.000 0.855 96 N CB 0.486 38.998 38.487 0.042 0.000 0.974 96 N HN -0.068 nan 8.380 nan 0.000 0.482 97 V N 4.266 124.245 119.914 0.108 0.000 2.584 97 V HA -0.025 4.095 4.120 0.000 0.000 0.303 97 V C -1.467 174.713 176.094 0.143 0.000 1.035 97 V CA -0.282 62.120 62.300 0.170 0.000 1.172 97 V CB 0.646 32.660 31.823 0.319 0.000 0.896 97 V HN 0.137 nan 8.190 nan 0.000 0.486 98 P HA 0.126 nan 4.420 nan 0.000 0.246 98 P C -0.377 176.971 177.300 0.081 0.000 1.686 98 P CA 0.085 63.233 63.100 0.081 0.000 0.867 98 P CB -0.182 31.563 31.700 0.076 0.000 1.733 99 K N -1.226 119.235 120.400 0.102 0.000 2.536 99 K HA 0.629 4.949 4.320 0.000 0.000 0.269 99 K C -3.435 173.221 176.600 0.095 0.000 0.965 99 K CA -2.869 53.468 56.287 0.083 0.000 0.860 99 K CB 0.776 33.325 32.500 0.081 0.000 1.423 99 K HN -0.324 nan 8.250 nan 0.000 0.438 100 P HA 0.006 nan 4.420 nan 0.000 0.268 100 P C -0.935 176.415 177.300 0.083 0.000 1.205 100 P CA -0.064 63.075 63.100 0.065 0.000 0.771 100 P CB 0.735 32.455 31.700 0.034 0.000 0.858 101 S N 2.142 117.912 115.700 0.117 0.000 2.536 101 S HA 0.783 5.253 4.470 0.000 0.000 0.287 101 S C -0.802 173.863 174.600 0.108 0.000 1.101 101 S CA -0.820 57.456 58.200 0.127 0.000 0.950 101 S CB 0.939 64.328 63.200 0.316 0.000 1.056 101 S HN 0.207 nan 8.310 nan 0.000 0.481 102 I N 1.616 122.224 120.570 0.064 0.000 2.499 102 I HA 0.647 4.818 4.170 0.000 0.000 0.288 102 I C -0.119 176.035 176.117 0.062 0.000 1.048 102 I CA -0.981 60.353 61.300 0.057 0.000 1.062 102 I CB 2.043 40.057 38.000 0.024 0.000 1.238 102 I HN 0.905 nan 8.210 nan 0.000 0.426 103 A N 4.661 127.529 122.820 0.081 0.000 2.305 103 A HA 0.879 5.199 4.320 0.000 0.000 0.322 103 A C -0.219 177.376 177.584 0.017 0.000 1.187 103 A CA -0.506 51.575 52.037 0.075 0.000 0.825 103 A CB 1.029 20.067 19.000 0.064 0.000 1.164 103 A HN 0.802 nan 8.150 nan 0.000 0.498 104 A N 2.368 125.208 122.820 0.033 0.000 2.258 104 A HA 0.609 4.930 4.320 0.000 0.000 0.316 104 A C -0.700 176.865 177.584 -0.031 0.000 1.279 104 A CA -0.389 51.655 52.037 0.013 0.000 0.876 104 A CB 0.492 19.518 19.000 0.044 0.000 1.170 104 A HN 1.017 nan 8.150 nan 0.000 0.520 105 V N 4.937 124.769 119.914 -0.137 0.000 2.378 105 V HA 0.468 4.588 4.120 0.000 0.000 0.288 105 V C -0.282 175.737 176.094 -0.126 0.000 1.016 105 V CA -0.617 61.503 62.300 -0.300 0.000 0.840 105 V CB 1.310 32.846 31.823 -0.478 0.000 0.994 105 V HN 0.993 nan 8.190 nan 0.000 0.431 106 Q N 4.220 124.006 119.800 -0.024 0.000 2.348 106 Q HA 0.758 5.098 4.340 0.000 0.000 0.271 106 Q C 0.458 176.447 176.000 -0.019 0.000 1.067 106 Q CA 0.282 56.069 55.803 -0.027 0.000 0.839 106 Q CB 2.063 30.800 28.738 -0.000 0.000 1.354 106 Q HN 1.100 nan 8.270 nan 0.000 0.447 107 G N 2.556 111.332 108.800 -0.039 0.000 2.582 107 G HA2 -0.330 3.630 3.960 0.000 0.000 0.288 107 G HA3 -0.330 3.630 3.960 0.000 0.000 0.288 107 G C -0.656 174.276 174.900 0.054 0.000 1.247 107 G CA 0.205 45.343 45.100 0.063 0.000 0.972 107 G HN 0.790 nan 8.290 nan 0.000 0.557 108 R N -0.769 119.889 120.500 0.263 0.000 2.389 108 R HA 0.442 4.782 4.340 0.000 0.000 0.295 108 R C -0.140 176.137 176.300 -0.038 0.000 1.075 108 R CA 0.322 56.409 56.100 -0.022 0.000 1.005 108 R CB 0.822 30.996 30.300 -0.211 0.000 0.987 108 R HN 0.661 nan 8.270 nan 0.000 0.452 109 C N 6.812 126.013 119.300 -0.165 0.000 2.386 109 C HA 0.529 4.989 4.460 0.000 0.000 0.318 109 C C -0.537 174.411 174.990 -0.069 0.000 1.128 109 C CA -0.572 58.402 59.018 -0.074 0.000 1.438 109 C CB -0.746 26.852 27.740 -0.237 0.000 1.987 109 C HN 0.775 nan 8.230 nan 0.000 0.426 110 I N 6.076 126.611 120.570 -0.057 0.000 2.436 110 I HA 0.402 4.572 4.170 0.000 0.000 0.289 110 I C 1.100 177.150 176.117 -0.112 0.000 1.010 110 I CA -0.039 61.218 61.300 -0.071 0.000 1.098 110 I CB 1.912 39.866 38.000 -0.076 0.000 1.266 110 I HN 0.867 nan 8.210 nan 0.000 0.434 111 S N 4.292 119.930 115.700 -0.102 0.000 4.155 111 S HA -0.325 4.146 4.470 0.000 0.000 0.539 111 S C 1.697 176.135 174.600 -0.270 0.000 1.841 111 S CA 1.910 60.032 58.200 -0.130 0.000 4.215 111 S CB -1.511 61.630 63.200 -0.099 0.000 0.531 111 S HN 1.051 nan 8.310 nan 0.000 0.461 112 G N 1.290 109.801 108.800 -0.482 0.000 2.517 112 G HA2 -0.045 3.915 3.960 0.000 0.000 0.222 112 G HA3 -0.045 3.915 3.960 0.000 0.000 0.222 112 G C 1.366 176.082 174.900 -0.306 0.000 1.109 112 G CA 1.589 46.237 45.100 -0.754 0.000 0.746 112 G HN 1.136 nan 8.290 nan 0.000 0.576 113 G N 0.881 109.568 108.800 -0.187 0.000 2.450 113 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 113 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 113 G C 1.733 176.629 174.900 -0.008 0.000 1.130 113 G CA 0.798 45.897 45.100 -0.002 0.000 0.760 113 G HN 0.474 nan 8.290 nan 0.000 0.557 114 L N -0.473 120.574 121.223 -0.292 0.000 2.201 114 L HA 0.018 4.358 4.340 0.000 0.000 0.212 114 L C 2.444 179.012 176.870 -0.505 0.000 1.105 114 L CA 0.105 54.490 54.840 -0.758 0.000 0.775 114 L CB -0.295 40.847 42.059 -1.528 0.000 0.913 114 L HN 0.107 nan 8.230 nan 0.000 0.440 115 L N -0.674 120.446 121.223 -0.172 0.000 2.456 115 L HA -0.115 4.225 4.340 0.000 0.000 0.224 115 L C 2.076 179.072 176.870 0.209 0.000 1.148 115 L CA 1.388 56.248 54.840 0.033 0.000 0.825 115 L CB -0.456 41.657 42.059 0.090 0.000 0.937 115 L HN 0.210 nan 8.230 nan 0.000 0.450 116 L N -1.834 119.543 121.223 0.255 0.000 2.253 116 L HA -0.063 4.277 4.340 0.000 0.000 0.205 116 L C 2.468 179.586 176.870 0.412 0.000 1.078 116 L CA 0.870 55.943 54.840 0.389 0.000 0.805 116 L CB -0.656 41.605 42.059 0.338 0.000 0.963 116 L HN 0.457 nan 8.230 nan 0.000 0.459 117 C N -2.742 116.743 119.300 0.309 0.000 2.527 117 C HA 0.063 4.523 4.460 0.000 0.000 0.280 117 C C 2.442 177.604 174.990 0.287 0.000 1.353 117 C CA -0.776 58.370 59.018 0.213 0.000 1.749 117 C CB -1.086 26.618 27.740 -0.061 0.000 2.088 117 C HN 0.552 nan 8.230 nan 0.000 0.508 118 W N 2.736 124.124 121.300 0.147 0.000 2.342 118 W HA 0.067 4.727 4.660 0.000 0.000 0.297 118 W C -0.323 176.283 176.519 0.146 0.000 1.213 118 W CA 1.358 58.784 57.345 0.136 0.000 1.251 118 W CB -2.187 27.394 29.460 0.202 0.000 1.136 118 W HN 0.393 nan 8.180 nan 0.000 0.526 119 P HA -0.059 nan 4.420 nan 0.000 0.226 119 P C 0.645 178.078 177.300 0.222 0.000 1.153 119 P CA 0.795 64.026 63.100 0.219 0.000 0.777 119 P CB -0.358 31.411 31.700 0.115 0.000 0.794 120 C N 1.427 120.909 119.300 0.302 0.000 2.657 120 C HA 0.099 4.559 4.460 0.000 0.000 0.404 120 C C 2.163 177.267 174.990 0.191 0.000 1.291 120 C CA -0.240 58.964 59.018 0.310 0.000 2.218 120 C CB 0.014 27.937 27.740 0.304 0.000 2.687 120 C HN 0.289 nan 8.230 nan 0.000 0.634 121 D N 0.538 121.031 120.400 0.156 0.000 2.097 121 D HA 0.010 4.650 4.640 0.000 0.000 0.197 121 D C 0.348 176.685 176.300 0.062 0.000 0.984 121 D CA 1.396 55.447 54.000 0.084 0.000 0.826 121 D CB 0.122 40.962 40.800 0.068 0.000 0.973 121 D HN 0.465 nan 8.370 nan 0.000 0.460 122 L N 0.430 121.696 121.223 0.072 0.000 2.341 122 L HA 0.523 4.863 4.340 0.000 0.000 0.267 122 L C -0.397 176.510 176.870 0.061 0.000 1.009 122 L CA -0.712 54.159 54.840 0.050 0.000 0.819 122 L CB 2.739 44.820 42.059 0.035 0.000 1.323 122 L HN -0.247 nan 8.230 nan 0.000 0.425 123 I N 2.791 123.387 120.570 0.044 0.000 2.478 123 I HA 0.327 4.497 4.170 0.000 0.000 0.287 123 I C -1.187 174.949 176.117 0.033 0.000 1.042 123 I CA -0.567 60.758 61.300 0.041 0.000 1.067 123 I CB 2.223 40.249 38.000 0.044 0.000 1.233 123 I HN 0.246 nan 8.210 nan 0.000 0.431 124 L N 5.813 127.053 121.223 0.029 0.000 2.295 124 L HA 0.763 5.103 4.340 0.000 0.000 0.285 124 L C 0.120 177.014 176.870 0.040 0.000 1.035 124 L CA -0.177 54.682 54.840 0.031 0.000 0.806 124 L CB 1.638 43.708 42.059 0.019 0.000 1.214 124 L HN 0.680 nan 8.230 nan 0.000 0.426 125 A N 1.727 124.586 122.820 0.065 0.000 2.365 125 A HA 0.778 5.098 4.320 0.000 0.000 0.318 125 A C -0.169 177.442 177.584 0.044 0.000 1.091 125 A CA -0.498 51.588 52.037 0.081 0.000 0.763 125 A CB 1.217 20.348 19.000 0.218 0.000 1.248 125 A HN 0.707 nan 8.150 nan 0.000 0.442 126 S N 0.831 116.537 115.700 0.011 0.000 2.593 126 S HA 0.249 4.719 4.470 0.000 0.000 0.269 126 S C 0.559 175.168 174.600 0.015 0.000 1.334 126 S CA 0.246 58.450 58.200 0.006 0.000 1.015 126 S CB 0.727 63.921 63.200 -0.010 0.000 0.912 126 S HN 0.747 nan 8.310 nan 0.000 0.541 127 D N 0.503 120.912 120.400 0.015 0.000 2.265 127 D HA -0.196 4.444 4.640 0.000 0.000 0.208 127 D C 0.961 177.271 176.300 0.016 0.000 0.977 127 D CA 1.381 55.394 54.000 0.021 0.000 0.871 127 D CB -0.462 40.348 40.800 0.016 0.000 0.925 127 D HN 0.747 nan 8.370 nan 0.000 0.485 128 D N 0.183 120.583 120.400 -0.000 0.000 2.339 128 D HA 0.132 4.772 4.640 0.000 0.000 0.217 128 D C 0.451 176.734 176.300 -0.028 0.000 1.050 128 D CA -0.266 53.730 54.000 -0.007 0.000 0.856 128 D CB -0.439 40.354 40.800 -0.012 0.000 0.922 128 D HN 0.264 nan 8.370 nan 0.000 0.518 129 A N 0.592 123.378 122.820 -0.057 0.000 2.425 129 A HA 0.510 4.830 4.320 0.000 0.000 0.249 129 A C -0.214 177.254 177.584 -0.194 0.000 1.084 129 A CA -0.170 51.753 52.037 -0.189 0.000 0.781 129 A CB 0.207 19.034 19.000 -0.288 0.000 1.019 129 A HN 0.349 nan 8.150 nan 0.000 0.490 130 L N 2.085 123.120 121.223 -0.313 0.000 2.441 130 L HA 0.452 4.792 4.340 0.000 0.000 0.270 130 L C -1.435 175.272 176.870 -0.273 0.000 0.973 130 L CA -0.123 54.621 54.840 -0.161 0.000 0.842 130 L CB 1.616 43.641 42.059 -0.057 0.000 1.239 130 L HN 0.679 nan 8.230 nan 0.000 0.406 131 F N 1.626 121.576 119.950 -0.001 0.000 2.427 131 F HA 0.655 5.182 4.527 0.000 0.000 0.346 131 F C 0.559 176.357 175.800 -0.003 0.000 1.120 131 F CA -0.380 57.607 58.000 -0.021 0.000 1.033 131 F CB 2.102 41.093 39.000 -0.016 0.000 1.126 131 F HN 0.434 nan 8.300 nan 0.000 0.462 132 S N 0.872 116.654 115.700 0.136 0.000 2.607 132 S HA 0.639 5.109 4.470 0.000 0.000 0.273 132 S C -1.795 172.853 174.600 0.080 0.000 1.148 132 S CA -0.841 57.421 58.200 0.103 0.000 0.833 132 S CB 2.389 65.625 63.200 0.060 0.000 1.130 132 S HN 0.500 nan 8.310 nan 0.000 0.470 133 D N 1.215 121.684 120.400 0.114 0.000 2.472 133 D HA 0.400 5.040 4.640 0.000 0.000 0.248 133 D C -2.456 173.915 176.300 0.119 0.000 1.271 133 D CA -1.570 52.508 54.000 0.130 0.000 0.888 133 D CB 1.569 42.534 40.800 0.275 0.000 1.337 133 D HN 0.321 nan 8.370 nan 0.000 0.526 134 P HA 0.067 nan 4.420 nan 0.000 0.249 134 P C 1.072 178.407 177.300 0.058 0.000 1.583 134 P CA -0.213 62.926 63.100 0.066 0.000 0.988 134 P CB 0.653 32.379 31.700 0.044 0.000 1.530 135 V N 0.596 120.552 119.914 0.070 0.000 2.913 135 V HA -0.163 3.957 4.120 0.000 0.000 0.260 135 V C 2.336 178.450 176.094 0.033 0.000 1.098 135 V CA 1.834 64.167 62.300 0.057 0.000 1.121 135 V CB -0.972 30.902 31.823 0.085 0.000 0.714 135 V HN 0.180 nan 8.190 nan 0.000 0.487 136 A N 0.101 122.948 122.820 0.047 0.000 1.958 136 A HA -0.242 4.078 4.320 0.000 0.000 0.221 136 A C 2.076 179.670 177.584 0.017 0.000 1.178 136 A CA 2.301 54.359 52.037 0.034 0.000 0.642 136 A CB -0.599 18.444 19.000 0.072 0.000 0.816 136 A HN 0.590 nan 8.150 nan 0.000 0.453 137 L N -1.553 119.684 121.223 0.024 0.000 2.127 137 L HA -0.182 4.158 4.340 0.000 0.000 0.211 137 L C 2.487 179.361 176.870 0.007 0.000 1.089 137 L CA 1.483 56.333 54.840 0.015 0.000 0.757 137 L CB -0.403 41.668 42.059 0.020 0.000 0.899 137 L HN 0.408 nan 8.230 nan 0.000 0.434 138 M N -0.961 118.643 119.600 0.006 0.000 2.561 138 M HA 0.157 4.637 4.480 0.000 0.000 0.238 138 M C 1.246 177.530 176.300 -0.026 0.000 1.131 138 M CA 0.714 56.015 55.300 0.002 0.000 1.046 138 M CB 0.335 32.946 32.600 0.019 0.000 1.532 138 M HN 0.403 nan 8.290 nan 0.000 0.497 139 G N 1.047 109.824 108.800 -0.039 0.000 2.141 139 G HA2 -0.170 3.790 3.960 0.000 0.000 0.231 139 G HA3 -0.170 3.790 3.960 0.000 0.000 0.231 139 G C -0.116 174.711 174.900 -0.122 0.000 0.984 139 G CA -0.473 44.588 45.100 -0.065 0.000 0.660 139 G HN 0.349 nan 8.290 nan 0.000 0.525 140 I N 0.738 121.224 120.570 -0.140 0.000 2.530 140 I HA 0.561 4.731 4.170 0.000 0.000 0.297 140 I C 1.216 177.262 176.117 -0.118 0.000 1.011 140 I CA -0.646 60.508 61.300 -0.244 0.000 1.107 140 I CB 1.282 39.058 38.000 -0.373 0.000 1.285 140 I HN 0.115 nan 8.210 nan 0.000 0.436 141 G N 3.608 112.340 108.800 -0.114 0.000 3.401 141 G HA2 0.470 4.430 3.960 0.000 0.000 0.251 141 G HA3 0.470 4.430 3.960 0.000 0.000 0.251 141 G C 0.657 175.586 174.900 0.048 0.000 0.960 141 G CA 0.293 45.384 45.100 -0.015 0.000 1.900 141 G HN 1.169 nan 8.290 nan 0.000 0.645 142 G N -0.983 107.866 108.800 0.082 0.000 2.712 142 G HA2 0.147 4.107 3.960 0.000 0.000 0.686 142 G HA3 0.147 4.107 3.960 0.000 0.000 0.686 142 G C 0.190 175.301 174.900 0.352 0.000 1.321 142 G CA -0.432 44.755 45.100 0.144 0.000 0.813 142 G HN 1.538 nan 8.290 nan 0.000 0.599 143 V N -1.083 119.077 119.914 0.410 0.000 3.566 143 V HA 0.450 4.570 4.120 0.000 0.000 0.301 143 V C 1.632 177.873 176.094 0.246 0.000 1.105 143 V CA 1.456 63.968 62.300 0.352 0.000 1.142 143 V CB 0.562 32.533 31.823 0.246 0.000 1.107 143 V HN 0.908 nan 8.190 nan 0.000 0.481 144 E N -0.107 120.056 120.200 -0.062 0.000 2.150 144 E HA -0.020 4.330 4.350 0.000 0.000 0.193 144 E C 0.276 177.051 176.600 0.292 0.000 0.985 144 E CA 1.477 57.771 56.400 -0.176 0.000 0.814 144 E CB -0.187 29.532 29.700 0.032 0.000 0.752 144 E HN 0.792 nan 8.360 nan 0.000 0.466 145 Y N 0.509 120.950 120.300 0.235 0.000 2.402 145 Y HA 0.236 4.786 4.550 0.000 0.000 0.332 145 Y C -0.752 175.391 175.900 0.404 0.000 0.960 145 Y CA -1.058 57.197 58.100 0.258 0.000 1.228 145 Y CB 0.381 38.983 38.460 0.236 0.000 1.120 145 Y HN -0.083 nan 8.280 nan 0.000 0.491 146 H N 4.616 123.751 119.070 0.108 0.000 2.855 146 H HA 0.261 4.817 4.556 0.000 0.000 0.238 146 H C 1.212 176.595 175.328 0.091 0.000 1.847 146 H CA 0.434 56.640 56.048 0.264 0.000 1.368 146 H CB 0.149 29.999 29.762 0.147 0.000 1.758 146 H HN 0.972 nan 8.280 nan 0.000 0.546 147 G N 1.164 109.822 108.800 -0.237 0.000 2.598 147 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 147 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 147 G C 0.989 175.400 174.900 -0.815 0.000 1.131 147 G CA 0.168 44.840 45.100 -0.714 0.000 0.785 147 G HN 0.581 nan 8.290 nan 0.000 0.539 148 H N 0.707 119.271 119.070 -0.843 0.000 2.289 148 H HA -0.077 4.479 4.556 0.000 0.000 0.296 148 H C 2.805 177.949 175.328 -0.305 0.000 1.091 148 H CA 1.899 57.666 56.048 -0.467 0.000 1.274 148 H CB -0.842 28.707 29.762 -0.355 0.000 1.364 148 H HN 0.220 nan 8.280 nan 0.000 0.490 149 T N -0.063 114.434 114.554 -0.095 0.000 2.788 149 T HA -0.179 4.171 4.350 0.000 0.000 0.268 149 T C 1.599 176.179 174.700 -0.199 0.000 1.044 149 T CA 1.461 63.502 62.100 -0.097 0.000 1.139 149 T CB -0.443 68.369 68.868 -0.094 0.000 0.867 149 T HN 0.421 nan 8.240 nan 0.000 0.454 150 W N 1.654 122.892 121.300 -0.103 0.000 2.379 150 W HA 0.009 4.669 4.660 0.001 0.000 0.307 150 W C 2.568 178.978 176.519 -0.181 0.000 1.200 150 W CA 0.402 57.684 57.345 -0.106 0.000 1.297 150 W CB -0.179 29.249 29.460 -0.055 0.000 1.140 150 W HN 0.166 nan 8.180 nan 0.000 0.507 151 E N -0.090 120.059 120.200 -0.086 0.000 2.112 151 E HA -0.039 4.311 4.350 0.000 0.000 0.190 151 E C 2.048 178.588 176.600 -0.099 0.000 0.979 151 E CA 1.067 57.364 56.400 -0.172 0.000 0.814 151 E CB -0.448 29.011 29.700 -0.401 0.000 0.762 151 E HN 0.376 nan 8.360 nan 0.000 0.460 152 L N -0.830 120.343 121.223 -0.084 0.000 2.609 152 L HA 0.282 4.623 4.340 0.000 0.000 0.230 152 L C 0.929 177.768 176.870 -0.052 0.000 1.087 152 L CA 0.244 55.056 54.840 -0.047 0.000 0.874 152 L CB 0.353 42.406 42.059 -0.009 0.000 1.114 152 L HN 0.059 nan 8.230 nan 0.000 0.488 153 G N 0.811 109.566 108.800 -0.074 0.000 2.712 153 G HA2 -0.152 3.809 3.960 0.000 0.000 0.686 153 G HA3 -0.152 3.809 3.960 0.000 0.000 0.686 153 G C -2.348 172.500 174.900 -0.088 0.000 1.321 153 G CA -0.377 44.670 45.100 -0.088 0.000 0.813 153 G HN -0.059 nan 8.290 nan 0.000 0.599 154 P HA -0.077 nan 4.420 nan 0.000 0.217 154 P C 1.722 178.964 177.300 -0.096 0.000 1.151 154 P CA 1.095 64.136 63.100 -0.098 0.000 0.828 154 P CB 0.103 31.738 31.700 -0.107 0.000 0.788 155 R N 0.047 120.500 120.500 -0.079 0.000 2.075 155 R HA -0.102 4.238 4.340 0.000 0.000 0.232 155 R C 2.431 178.683 176.300 -0.080 0.000 1.126 155 R CA 1.331 57.387 56.100 -0.075 0.000 0.963 155 R CB -0.434 29.839 30.300 -0.044 0.000 0.858 155 R HN 0.054 nan 8.270 nan 0.000 0.435 156 K N 0.935 121.301 120.400 -0.056 0.000 2.103 156 K HA 0.009 4.329 4.320 0.000 0.000 0.204 156 K C 1.846 178.424 176.600 -0.038 0.000 1.052 156 K CA 1.360 57.626 56.287 -0.035 0.000 0.945 156 K CB -0.242 32.249 32.500 -0.015 0.000 0.722 156 K HN 0.133 nan 8.250 nan 0.000 0.443 157 A N 1.040 123.835 122.820 -0.042 0.000 1.883 157 A HA -0.210 4.111 4.320 0.000 0.000 0.217 157 A C 1.971 179.471 177.584 -0.139 0.000 1.186 157 A CA 1.995 54.022 52.037 -0.016 0.000 0.624 157 A CB -0.496 18.509 19.000 0.010 0.000 0.822 157 A HN 0.350 nan 8.150 nan 0.000 0.444 158 K N -0.654 119.573 120.400 -0.289 0.000 2.097 158 K HA -0.180 4.140 4.320 0.000 0.000 0.206 158 K C 2.138 178.343 176.600 -0.659 0.000 1.049 158 K CA 1.462 57.327 56.287 -0.703 0.000 0.933 158 K CB -0.144 31.882 32.500 -0.790 0.000 0.717 158 K HN 0.714 nan 8.250 nan 0.000 0.442 159 E N 1.301 121.336 120.200 -0.276 0.000 2.038 159 E HA -0.225 4.125 4.350 0.000 0.000 0.195 159 E C 2.037 178.625 176.600 -0.021 0.000 1.000 159 E CA 1.673 58.019 56.400 -0.089 0.000 0.803 159 E CB -0.124 29.562 29.700 -0.022 0.000 0.750 159 E HN 0.448 nan 8.360 nan 0.000 0.448 160 I N -1.545 119.021 120.570 -0.008 0.000 2.439 160 I HA -0.136 4.034 4.170 0.000 0.000 0.251 160 I C 2.099 178.262 176.117 0.078 0.000 1.139 160 I CA 0.839 62.176 61.300 0.062 0.000 1.438 160 I CB -0.191 37.873 38.000 0.106 0.000 1.085 160 I HN 0.059 nan 8.210 nan 0.000 0.427 161 L N -0.199 121.037 121.223 0.021 0.000 2.109 161 L HA -0.070 4.270 4.340 0.000 0.000 0.207 161 L C 2.436 179.423 176.870 0.195 0.000 1.086 161 L CA 0.998 55.876 54.840 0.063 0.000 0.760 161 L CB -0.568 41.477 42.059 -0.024 0.000 0.910 161 L HN 0.204 nan 8.230 nan 0.000 0.437 162 F N 0.160 120.129 119.950 0.032 0.000 2.234 162 F HA -0.109 4.418 4.527 0.000 0.000 0.296 162 F C 2.819 178.631 175.800 0.021 0.000 1.089 162 F CA 1.486 59.497 58.000 0.019 0.000 1.343 162 F CB -1.361 37.648 39.000 0.014 0.000 1.040 162 F HN 0.198 nan 8.300 nan 0.000 0.498 163 T N -4.075 110.608 114.554 0.215 0.000 3.040 163 T HA 0.349 4.700 4.350 0.000 0.000 0.252 163 T C 1.820 176.579 174.700 0.097 0.000 1.064 163 T CA 0.696 62.874 62.100 0.131 0.000 1.110 163 T CB -0.036 68.896 68.868 0.107 0.000 0.921 163 T HN 0.364 nan 8.240 nan 0.000 0.480 164 G N 2.764 111.624 108.800 0.101 0.000 2.155 164 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 164 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 164 G C 0.170 175.111 174.900 0.069 0.000 0.983 164 G CA 0.319 45.468 45.100 0.081 0.000 0.676 164 G HN 1.053 nan 8.290 nan 0.000 0.528 165 R N -0.246 120.297 120.500 0.072 0.000 2.649 165 R HA 0.765 5.105 4.340 0.000 0.000 0.270 165 R C 0.393 176.736 176.300 0.072 0.000 1.105 165 R CA 0.025 56.163 56.100 0.063 0.000 1.193 165 R CB 0.801 31.138 30.300 0.060 0.000 1.120 165 R HN 0.882 nan 8.270 nan 0.000 0.561 166 A N 2.365 125.225 122.820 0.066 0.000 2.306 166 A HA 0.463 4.784 4.320 0.000 0.000 0.314 166 A C -0.375 177.267 177.584 0.098 0.000 1.164 166 A CA -1.005 51.080 52.037 0.081 0.000 0.822 166 A CB 0.713 19.744 19.000 0.051 0.000 1.130 166 A HN 0.626 nan 8.150 nan 0.000 0.496 167 L N 2.357 123.667 121.223 0.145 0.000 2.289 167 L HA 0.370 4.710 4.340 0.000 0.000 0.285 167 L C 1.157 178.145 176.870 0.197 0.000 1.049 167 L CA -0.638 54.295 54.840 0.155 0.000 0.804 167 L CB 1.594 43.751 42.059 0.165 0.000 1.195 167 L HN 0.964 nan 8.230 nan 0.000 0.428 168 T N -0.458 114.180 114.554 0.141 0.000 2.748 168 T HA 0.224 4.574 4.350 0.000 0.000 0.304 168 T C 1.279 176.101 174.700 0.203 0.000 1.041 168 T CA -0.042 62.139 62.100 0.135 0.000 1.033 168 T CB 1.332 70.250 68.868 0.083 0.000 0.995 168 T HN 0.655 nan 8.240 nan 0.000 0.536 169 A N 0.875 123.809 122.820 0.191 0.000 1.908 169 A HA 0.062 4.382 4.320 0.000 0.000 0.218 169 A C 2.667 180.332 177.584 0.135 0.000 1.181 169 A CA 2.146 54.324 52.037 0.234 0.000 0.627 169 A CB -1.839 17.257 19.000 0.160 0.000 0.818 169 A HN 1.165 nan 8.150 nan 0.000 0.445 170 E N 0.172 120.425 120.200 0.089 0.000 2.072 170 E HA -0.222 4.128 4.350 0.000 0.000 0.191 170 E C 1.759 178.387 176.600 0.046 0.000 0.985 170 E CA 1.459 57.892 56.400 0.055 0.000 0.801 170 E CB -0.812 28.914 29.700 0.042 0.000 0.750 170 E HN 0.842 nan 8.360 nan 0.000 0.452 171 E N -0.084 120.150 120.200 0.056 0.000 2.058 171 E HA -0.115 4.235 4.350 0.000 0.000 0.194 171 E C 2.487 179.099 176.600 0.021 0.000 0.997 171 E CA 1.048 57.473 56.400 0.042 0.000 0.801 171 E CB -0.236 29.497 29.700 0.056 0.000 0.746 171 E HN 0.552 nan 8.360 nan 0.000 0.450 172 A N 1.445 124.277 122.820 0.019 0.000 1.930 172 A HA -0.210 4.110 4.320 0.000 0.000 0.217 172 A C 2.127 179.673 177.584 -0.062 0.000 1.175 172 A CA 1.243 53.238 52.037 -0.071 0.000 0.627 172 A CB -0.309 18.552 19.000 -0.232 0.000 0.815 172 A HN 0.129 nan 8.150 nan 0.000 0.443 173 E N 0.621 120.812 120.200 -0.016 0.000 2.110 173 E HA -0.182 4.168 4.350 0.000 0.000 0.193 173 E C 2.104 178.697 176.600 -0.012 0.000 0.988 173 E CA 1.077 57.471 56.400 -0.010 0.000 0.804 173 E CB -0.268 29.440 29.700 0.013 0.000 0.745 173 E HN 0.638 nan 8.360 nan 0.000 0.458 174 R N -0.273 120.224 120.500 -0.005 0.000 2.152 174 R HA -0.078 4.263 4.340 0.000 0.000 0.232 174 R C 2.348 178.639 176.300 -0.014 0.000 1.117 174 R CA 1.680 57.777 56.100 -0.006 0.000 0.981 174 R CB -0.267 30.034 30.300 0.001 0.000 0.870 174 R HN 0.260 nan 8.270 nan 0.000 0.451 175 T N -3.950 110.590 114.554 -0.024 0.000 3.081 175 T HA 0.176 4.526 4.350 0.000 0.000 0.255 175 T C 1.387 176.065 174.700 -0.035 0.000 1.113 175 T CA 0.609 62.691 62.100 -0.030 0.000 1.082 175 T CB 0.784 69.630 68.868 -0.037 0.000 0.939 175 T HN 0.364 nan 8.240 nan 0.000 0.506 176 G N 1.169 109.948 108.800 -0.036 0.000 2.175 176 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 176 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 176 G C 0.667 175.538 174.900 -0.048 0.000 0.982 176 G CA 0.476 45.555 45.100 -0.035 0.000 0.641 176 G HN 0.528 nan 8.290 nan 0.000 0.527 177 M N 0.089 119.647 119.600 -0.070 0.000 2.159 177 M HA 0.219 4.699 4.480 0.000 0.000 0.263 177 M C 0.628 176.873 176.300 -0.091 0.000 1.063 177 M CA 1.595 56.842 55.300 -0.089 0.000 1.110 177 M CB 0.129 32.649 32.600 -0.134 0.000 1.374 177 M HN 0.068 nan 8.290 nan 0.000 0.411 178 V N 1.424 121.281 119.914 -0.095 0.000 2.459 178 V HA 0.135 4.255 4.120 0.000 0.000 0.295 178 V C 0.239 176.323 176.094 -0.017 0.000 1.029 178 V CA -0.498 61.770 62.300 -0.054 0.000 0.874 178 V CB 1.591 33.389 31.823 -0.043 0.000 0.985 178 V HN 0.356 nan 8.190 nan 0.000 0.438 179 N N 2.612 121.311 118.700 -0.001 0.000 2.207 179 N HA 0.066 4.806 4.740 0.000 0.000 0.182 179 N C 0.703 176.218 175.510 0.008 0.000 1.020 179 N CA 0.881 53.933 53.050 0.003 0.000 0.858 179 N CB 0.188 38.679 38.487 0.008 0.000 0.991 179 N HN 0.550 nan 8.380 nan 0.000 0.427 180 R N 0.141 120.651 120.500 0.016 0.000 2.566 180 R HA 0.366 4.706 4.340 0.000 0.000 0.271 180 R C -1.992 174.326 176.300 0.029 0.000 1.071 180 R CA -0.426 55.685 56.100 0.018 0.000 0.915 180 R CB 1.454 31.762 30.300 0.014 0.000 1.228 180 R HN -0.186 nan 8.270 nan 0.000 0.449 181 V N 4.735 124.667 119.914 0.030 0.000 2.427 181 V HA 0.517 4.638 4.120 0.000 0.000 0.286 181 V C 0.004 176.113 176.094 0.025 0.000 1.034 181 V CA -0.543 61.779 62.300 0.037 0.000 0.893 181 V CB 1.450 33.298 31.823 0.042 0.000 0.982 181 V HN 0.557 nan 8.190 nan 0.000 0.452 182 V N 1.863 121.791 119.914 0.023 0.000 3.007 182 V HA 0.980 5.100 4.120 0.000 0.000 0.311 182 V C 0.163 176.263 176.094 0.011 0.000 1.120 182 V CA -1.054 61.254 62.300 0.014 0.000 0.980 182 V CB 1.652 33.481 31.823 0.011 0.000 1.033 182 V HN 1.115 nan 8.190 nan 0.000 0.429 183 A N 2.177 125.001 122.820 0.007 0.000 2.531 183 A HA 0.403 4.724 4.320 0.000 0.000 0.236 183 A C 1.291 178.875 177.584 -0.000 0.000 1.062 183 A CA 0.596 52.635 52.037 0.003 0.000 0.760 183 A CB 0.034 19.035 19.000 0.001 0.000 0.995 183 A HN 1.186 nan 8.150 nan 0.000 0.501 184 R N 1.364 121.861 120.500 -0.004 0.000 2.096 184 R HA -0.196 4.144 4.340 0.000 0.000 0.240 184 R C 1.554 177.848 176.300 -0.010 0.000 1.139 184 R CA 2.746 58.840 56.100 -0.010 0.000 0.952 184 R CB -0.495 29.794 30.300 -0.017 0.000 0.854 184 R HN 0.916 nan 8.270 nan 0.000 0.436 185 D N -0.533 119.861 120.400 -0.010 0.000 2.310 185 D HA -0.163 4.477 4.640 0.000 0.000 0.212 185 D C 0.625 176.920 176.300 -0.008 0.000 0.965 185 D CA 1.009 55.003 54.000 -0.010 0.000 0.879 185 D CB -0.126 40.668 40.800 -0.010 0.000 0.921 185 D HN 0.534 nan 8.370 nan 0.000 0.510 186 E N -0.544 119.653 120.200 -0.005 0.000 2.481 186 E HA 0.062 4.412 4.350 0.000 0.000 0.198 186 E C 1.710 178.308 176.600 -0.003 0.000 1.027 186 E CA -0.389 56.009 56.400 -0.004 0.000 0.900 186 E CB 0.322 30.021 29.700 -0.002 0.000 0.993 186 E HN 0.075 nan 8.360 nan 0.000 0.482 187 L N 1.705 122.927 121.223 -0.002 0.000 2.012 187 L HA -0.205 4.135 4.340 0.000 0.000 0.210 187 L C 1.571 178.442 176.870 0.000 0.000 1.073 187 L CA 1.992 56.833 54.840 0.002 0.000 0.748 187 L CB -0.216 41.845 42.059 0.003 0.000 0.891 187 L HN -0.009 nan 8.230 nan 0.000 0.431 188 D N -0.349 120.049 120.400 -0.003 0.000 2.117 188 D HA -0.130 4.511 4.640 0.000 0.000 0.198 188 D C 2.154 178.448 176.300 -0.011 0.000 0.982 188 D CA 1.511 55.507 54.000 -0.007 0.000 0.828 188 D CB -0.128 40.666 40.800 -0.011 0.000 0.967 188 D HN 0.509 nan 8.370 nan 0.000 0.464 189 A N 0.863 123.676 122.820 -0.010 0.000 1.877 189 A HA -0.206 4.115 4.320 0.000 0.000 0.216 189 A C 2.130 179.708 177.584 -0.009 0.000 1.186 189 A CA 1.319 53.349 52.037 -0.011 0.000 0.620 189 A CB -0.604 18.390 19.000 -0.010 0.000 0.822 189 A HN 0.190 nan 8.150 nan 0.000 0.443 190 Q N -0.896 118.901 119.800 -0.006 0.000 2.119 190 Q HA -0.121 4.220 4.340 0.000 0.000 0.201 190 Q C 2.172 178.170 176.000 -0.004 0.000 0.972 190 Q CA 1.801 57.601 55.803 -0.003 0.000 0.847 190 Q CB -0.354 28.384 28.738 0.000 0.000 0.903 190 Q HN 0.705 nan 8.270 nan 0.000 0.433 191 T N 0.674 115.225 114.554 -0.004 0.000 2.708 191 T HA -0.189 4.161 4.350 0.000 0.000 0.266 191 T C 1.747 176.440 174.700 -0.013 0.000 1.037 191 T CA 1.469 63.566 62.100 -0.005 0.000 1.146 191 T CB -0.194 68.672 68.868 -0.003 0.000 0.865 191 T HN 0.256 nan 8.240 nan 0.000 0.435 192 R N 1.027 121.517 120.500 -0.018 0.000 2.081 192 R HA -0.103 4.237 4.340 0.000 0.000 0.235 192 R C 2.472 178.760 176.300 -0.020 0.000 1.131 192 R CA 1.775 57.860 56.100 -0.025 0.000 0.960 192 R CB -0.165 30.118 30.300 -0.028 0.000 0.856 192 R HN 0.581 nan 8.270 nan 0.000 0.436 193 E N 0.050 120.241 120.200 -0.015 0.000 2.077 193 E HA -0.222 4.128 4.350 0.000 0.000 0.193 193 E C 1.884 178.478 176.600 -0.009 0.000 0.989 193 E CA 1.151 57.544 56.400 -0.012 0.000 0.800 193 E CB -0.123 29.572 29.700 -0.009 0.000 0.746 193 E HN 0.305 nan 8.360 nan 0.000 0.452 194 L N 1.163 122.382 121.223 -0.007 0.000 2.017 194 L HA -0.084 4.257 4.340 0.000 0.000 0.208 194 L C 2.373 179.239 176.870 -0.007 0.000 1.073 194 L CA 2.283 57.120 54.840 -0.005 0.000 0.745 194 L CB -0.964 41.095 42.059 -0.001 0.000 0.894 194 L HN 0.228 nan 8.230 nan 0.000 0.432 195 A N -0.837 121.976 122.820 -0.012 0.000 1.908 195 A HA -0.243 4.077 4.320 0.000 0.000 0.218 195 A C 2.159 179.733 177.584 -0.016 0.000 1.181 195 A CA 1.893 53.920 52.037 -0.016 0.000 0.627 195 A CB -0.652 18.331 19.000 -0.028 0.000 0.818 195 A HN 0.624 nan 8.150 nan 0.000 0.445 196 E N -0.976 119.214 120.200 -0.017 0.000 2.077 196 E HA -0.267 4.083 4.350 0.000 0.000 0.193 196 E C 2.247 178.842 176.600 -0.009 0.000 0.989 196 E CA 1.428 57.819 56.400 -0.015 0.000 0.800 196 E CB -0.155 29.535 29.700 -0.016 0.000 0.746 196 E HN 0.746 nan 8.360 nan 0.000 0.452 197 Q N 1.356 121.152 119.800 -0.007 0.000 2.084 197 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 197 Q C 1.863 177.862 176.000 -0.002 0.000 0.978 197 Q CA 1.532 57.333 55.803 -0.004 0.000 0.844 197 Q CB -0.284 28.452 28.738 -0.003 0.000 0.898 197 Q HN 0.337 nan 8.270 nan 0.000 0.426 198 I N 0.476 121.045 120.570 -0.002 0.000 2.315 198 I HA -0.184 3.986 4.170 0.000 0.000 0.248 198 I C 2.135 178.253 176.117 0.001 0.000 1.117 198 I CA 0.905 62.205 61.300 -0.000 0.000 1.404 198 I CB -0.496 37.505 38.000 0.001 0.000 1.071 198 I HN 0.328 nan 8.210 nan 0.000 0.419 199 A N 0.636 123.455 122.820 -0.001 0.000 2.172 199 A HA -0.160 4.160 4.320 0.000 0.000 0.216 199 A C 2.276 179.862 177.584 0.003 0.000 1.154 199 A CA 1.816 53.853 52.037 0.000 0.000 0.701 199 A CB -1.012 17.984 19.000 -0.007 0.000 0.789 199 A HN 0.547 nan 8.150 nan 0.000 0.465 200 T N -3.135 111.421 114.554 0.003 0.000 3.085 200 T HA 0.190 4.540 4.350 0.000 0.000 0.263 200 T C 0.853 175.559 174.700 0.009 0.000 1.127 200 T CA 0.105 62.208 62.100 0.005 0.000 1.103 200 T CB -0.338 68.532 68.868 0.003 0.000 0.921 200 T HN 0.181 nan 8.240 nan 0.000 0.510 201 M N 2.055 121.661 119.600 0.010 0.000 2.255 201 M HA 0.395 4.875 4.480 0.000 0.000 0.336 201 M C -2.621 173.694 176.300 0.024 0.000 1.135 201 M CA -2.997 52.311 55.300 0.014 0.000 1.145 201 M CB 0.207 32.812 32.600 0.009 0.000 1.473 201 M HN -0.129 nan 8.290 nan 0.000 0.462 202 P HA 0.129 nan 4.420 nan 0.000 0.267 202 P C -2.005 175.335 177.300 0.066 0.000 1.209 202 P CA -0.811 62.322 63.100 0.055 0.000 0.763 202 P CB -0.091 31.650 31.700 0.068 0.000 0.816 203 P HA -0.182 nan 4.420 nan 0.000 0.216 203 P C 1.231 178.603 177.300 0.121 0.000 1.150 203 P CA 1.064 64.216 63.100 0.087 0.000 0.837 203 P CB -0.246 31.510 31.700 0.094 0.000 0.786 204 F N 0.639 120.597 119.950 0.013 0.000 2.186 204 F HA -0.050 4.477 4.527 0.000 0.000 0.299 204 F C 2.190 177.997 175.800 0.012 0.000 1.090 204 F CA 1.072 59.079 58.000 0.013 0.000 1.307 204 F CB -0.912 38.094 39.000 0.010 0.000 1.019 204 F HN -0.142 nan 8.300 nan 0.000 0.489 205 A N 0.480 123.275 122.820 -0.040 0.000 1.902 205 A HA -0.144 4.177 4.320 0.000 0.000 0.217 205 A C 2.307 179.810 177.584 -0.135 0.000 1.181 205 A CA 1.805 53.776 52.037 -0.109 0.000 0.623 205 A CB -1.144 17.849 19.000 -0.012 0.000 0.818 205 A HN 0.446 nan 8.150 nan 0.000 0.443 206 L N -1.092 120.086 121.223 -0.075 0.000 2.046 206 L HA -0.179 4.161 4.340 0.000 0.000 0.208 206 L C 2.792 179.607 176.870 -0.092 0.000 1.077 206 L CA 1.718 56.523 54.840 -0.059 0.000 0.747 206 L CB -0.529 41.521 42.059 -0.015 0.000 0.896 206 L HN 0.474 nan 8.230 nan 0.000 0.432 207 R N -0.101 120.322 120.500 -0.130 0.000 2.083 207 R HA -0.190 4.150 4.340 0.000 0.000 0.237 207 R C 2.333 178.502 176.300 -0.217 0.000 1.137 207 R CA 1.495 57.509 56.100 -0.143 0.000 0.951 207 R CB -0.013 30.208 30.300 -0.131 0.000 0.851 207 R HN 0.334 nan 8.270 nan 0.000 0.434 208 Q N -0.241 119.329 119.800 -0.384 0.000 2.245 208 Q HA 0.014 4.354 4.340 0.000 0.000 0.201 208 Q C 1.956 177.847 176.000 -0.181 0.000 0.955 208 Q CA 1.270 56.872 55.803 -0.336 0.000 0.870 208 Q CB -0.108 28.327 28.738 -0.505 0.000 0.945 208 Q HN 0.431 nan 8.270 nan 0.000 0.461 209 A N 1.502 124.233 122.820 -0.147 0.000 1.877 209 A HA -0.222 4.098 4.320 0.000 0.000 0.216 209 A C 2.167 179.708 177.584 -0.072 0.000 1.186 209 A CA 1.873 53.856 52.037 -0.089 0.000 0.620 209 A CB -0.424 18.535 19.000 -0.067 0.000 0.822 209 A HN 0.308 nan 8.150 nan 0.000 0.443 210 K N -0.465 119.894 120.400 -0.068 0.000 2.026 210 K HA -0.192 4.128 4.320 0.000 0.000 0.208 210 K C 2.332 178.898 176.600 -0.056 0.000 1.048 210 K CA 1.644 57.903 56.287 -0.048 0.000 0.929 210 K CB -0.225 32.259 32.500 -0.026 0.000 0.713 210 K HN 0.403 nan 8.250 nan 0.000 0.439 211 R N 0.098 120.558 120.500 -0.068 0.000 2.091 211 R HA -0.156 4.184 4.340 0.000 0.000 0.238 211 R C 2.129 178.394 176.300 -0.059 0.000 1.136 211 R CA 1.514 57.578 56.100 -0.061 0.000 0.959 211 R CB -0.362 29.896 30.300 -0.070 0.000 0.856 211 R HN 0.330 nan 8.270 nan 0.000 0.437 212 A N -0.024 122.758 122.820 -0.065 0.000 1.908 212 A HA -0.121 4.199 4.320 0.000 0.000 0.218 212 A C 2.234 179.788 177.584 -0.050 0.000 1.181 212 A CA 1.756 53.762 52.037 -0.052 0.000 0.627 212 A CB -0.493 18.476 19.000 -0.052 0.000 0.818 212 A HN 0.238 nan 8.150 nan 0.000 0.445 213 V N 0.557 120.437 119.914 -0.058 0.000 2.323 213 V HA -0.182 3.938 4.120 0.000 0.000 0.244 213 V C 2.219 178.257 176.094 -0.094 0.000 1.041 213 V CA 1.993 64.254 62.300 -0.066 0.000 1.025 213 V CB -0.960 30.824 31.823 -0.065 0.000 0.656 213 V HN 0.514 nan 8.190 nan 0.000 0.451 214 N N 0.214 118.854 118.700 -0.100 0.000 2.188 214 N HA -0.173 4.567 4.740 0.000 0.000 0.184 214 N C 1.864 177.316 175.510 -0.097 0.000 1.018 214 N CA 1.311 54.282 53.050 -0.132 0.000 0.858 214 N CB -0.369 38.059 38.487 -0.098 0.000 0.989 214 N HN 0.528 nan 8.380 nan 0.000 0.426 215 Q N 0.557 120.321 119.800 -0.060 0.000 2.119 215 Q HA 0.005 4.345 4.340 0.000 0.000 0.201 215 Q C 1.616 177.600 176.000 -0.027 0.000 0.972 215 Q CA 1.591 57.371 55.803 -0.037 0.000 0.847 215 Q CB -0.644 28.076 28.738 -0.030 0.000 0.903 215 Q HN 0.233 nan 8.270 nan 0.000 0.433 216 T N 1.112 115.648 114.554 -0.031 0.000 2.684 216 T HA -0.153 4.197 4.350 0.000 0.000 0.267 216 T C 1.684 176.383 174.700 -0.002 0.000 1.036 216 T CA 1.565 63.658 62.100 -0.011 0.000 1.148 216 T CB -0.355 68.506 68.868 -0.012 0.000 0.863 216 T HN 0.251 nan 8.240 nan 0.000 0.436 217 L N 0.827 122.013 121.223 -0.062 0.000 2.042 217 L HA -0.150 4.190 4.340 0.000 0.000 0.210 217 L C 2.524 179.366 176.870 -0.046 0.000 1.076 217 L CA 1.271 56.039 54.840 -0.120 0.000 0.749 217 L CB -0.553 41.265 42.059 -0.403 0.000 0.893 217 L HN 0.207 nan 8.230 nan 0.000 0.432 218 D N -0.568 119.825 120.400 -0.011 0.000 2.144 218 D HA -0.122 4.518 4.640 0.000 0.000 0.200 218 D C 2.326 178.675 176.300 0.081 0.000 0.978 218 D CA 1.018 55.060 54.000 0.070 0.000 0.833 218 D CB -0.036 40.796 40.800 0.053 0.000 0.961 218 D HN 0.123 nan 8.370 nan 0.000 0.470 219 V N 1.138 121.086 119.914 0.057 0.000 2.407 219 V HA -0.231 3.889 4.120 0.000 0.000 0.248 219 V C 2.316 178.474 176.094 0.107 0.000 1.055 219 V CA 1.469 63.807 62.300 0.065 0.000 1.049 219 V CB -0.503 31.345 31.823 0.041 0.000 0.662 219 V HN 0.207 nan 8.190 nan 0.000 0.455 220 Q N -0.145 119.744 119.800 0.148 0.000 2.364 220 Q HA 0.055 4.396 4.340 0.000 0.000 0.207 220 Q C 1.694 177.902 176.000 0.346 0.000 0.970 220 Q CA 0.998 56.946 55.803 0.241 0.000 0.888 220 Q CB 0.071 29.017 28.738 0.346 0.000 0.951 220 Q HN 0.772 nan 8.270 nan 0.000 0.469 221 G N -0.550 108.431 108.800 0.301 0.000 2.164 221 G HA2 -0.254 3.706 3.960 0.000 0.000 0.154 221 G HA3 -0.254 3.706 3.960 0.000 0.000 0.154 221 G C 0.226 175.303 174.900 0.294 0.000 1.014 221 G CA -0.040 45.237 45.100 0.295 0.000 0.683 221 G HN 0.340 nan 8.290 nan 0.000 0.500 222 F N 0.814 120.694 119.950 -0.118 0.000 2.043 222 F HA -0.066 4.461 4.527 0.000 0.000 0.297 222 F C 2.291 177.947 175.800 -0.241 0.000 1.121 222 F CA 2.585 60.227 58.000 -0.596 0.000 1.199 222 F CB -0.420 38.027 39.000 -0.922 0.000 0.968 222 F HN 0.265 nan 8.300 nan 0.000 0.478 223 Y N 0.626 120.831 120.300 -0.159 0.000 2.128 223 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 223 Y C 2.373 178.160 175.900 -0.190 0.000 1.154 223 Y CA 2.047 60.028 58.100 -0.199 0.000 1.149 223 Y CB -0.969 37.456 38.460 -0.057 0.000 0.976 223 Y HN 0.117 nan 8.280 nan 0.000 0.505 224 A N 0.157 122.994 122.820 0.030 0.000 1.930 224 A HA -0.067 4.253 4.320 0.000 0.000 0.217 224 A C 2.381 179.909 177.584 -0.093 0.000 1.175 224 A CA 1.748 53.784 52.037 -0.002 0.000 0.627 224 A CB -1.429 17.630 19.000 0.099 0.000 0.815 224 A HN 0.603 nan 8.150 nan 0.000 0.443 225 A N -0.098 122.690 122.820 -0.053 0.000 1.898 225 A HA 0.003 4.323 4.320 0.000 0.000 0.216 225 A C 2.021 179.518 177.584 -0.145 0.000 1.181 225 A CA 1.390 53.424 52.037 -0.005 0.000 0.620 225 A CB -0.439 18.720 19.000 0.264 0.000 0.819 225 A HN 0.392 nan 8.150 nan 0.000 0.442 226 I N 0.131 120.460 120.570 -0.401 0.000 2.163 226 I HA -0.238 3.932 4.170 0.000 0.000 0.243 226 I C 2.609 178.551 176.117 -0.293 0.000 1.085 226 I CA 1.391 62.396 61.300 -0.491 0.000 1.347 226 I CB -1.295 36.179 38.000 -0.876 0.000 1.044 226 I HN 0.407 nan 8.210 nan 0.000 0.408 227 Q N -0.061 119.515 119.800 -0.374 0.000 2.084 227 Q HA -0.177 4.164 4.340 0.000 0.000 0.202 227 Q C 2.403 178.374 176.000 -0.049 0.000 0.978 227 Q CA 1.726 57.385 55.803 -0.241 0.000 0.844 227 Q CB -0.716 27.823 28.738 -0.332 0.000 0.898 227 Q HN 0.398 nan 8.270 nan 0.000 0.426 228 S N 0.126 115.787 115.700 -0.065 0.000 2.359 228 S HA -0.120 4.350 4.470 0.000 0.000 0.224 228 S C 2.021 176.620 174.600 -0.000 0.000 1.035 228 S CA 1.416 59.603 58.200 -0.020 0.000 1.018 228 S CB -0.064 63.117 63.200 -0.032 0.000 0.876 228 S HN 0.214 nan 8.310 nan 0.000 0.448 229 V N 1.345 121.249 119.914 -0.017 0.000 2.667 229 V HA -0.028 4.092 4.120 0.000 0.000 0.252 229 V C 1.898 178.047 176.094 0.091 0.000 1.065 229 V CA 1.578 63.869 62.300 -0.015 0.000 1.083 229 V CB -0.943 30.825 31.823 -0.091 0.000 0.692 229 V HN 0.609 nan 8.190 nan 0.000 0.468 230 F N 1.829 121.769 119.950 -0.016 0.000 2.126 230 F HA -0.214 4.313 4.527 0.000 0.000 0.299 230 F C 2.174 178.022 175.800 0.081 0.000 1.096 230 F CA 1.980 59.997 58.000 0.029 0.000 1.255 230 F CB -0.257 38.728 39.000 -0.026 0.000 0.997 230 F HN 0.226 nan 8.300 nan 0.000 0.479 231 D N 0.644 121.104 120.400 0.099 0.000 2.117 231 D HA -0.191 4.449 4.640 0.000 0.000 0.197 231 D C 2.464 178.741 176.300 -0.038 0.000 0.987 231 D CA 1.832 55.838 54.000 0.010 0.000 0.829 231 D CB -0.397 40.440 40.800 0.062 0.000 0.961 231 D HN 0.381 nan 8.370 nan 0.000 0.460 232 I N 0.410 120.968 120.570 -0.020 0.000 2.226 232 I HA -0.282 3.888 4.170 0.000 0.000 0.245 232 I C 2.442 178.529 176.117 -0.050 0.000 1.100 232 I CA 1.019 62.297 61.300 -0.037 0.000 1.374 232 I CB -0.302 37.671 38.000 -0.045 0.000 1.057 232 I HN 0.050 nan 8.210 nan 0.000 0.413 233 H N 0.921 119.910 119.070 -0.134 0.000 2.319 233 H HA -0.219 4.338 4.556 0.000 0.000 0.297 233 H C 2.254 177.458 175.328 -0.207 0.000 1.097 233 H CA 1.773 57.723 56.048 -0.164 0.000 1.285 233 H CB 0.167 29.840 29.762 -0.150 0.000 1.368 233 H HN 0.210 nan 8.280 nan 0.000 0.495 234 Q N -0.369 119.365 119.800 -0.110 0.000 2.167 234 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 234 Q C 2.539 178.505 176.000 -0.056 0.000 0.970 234 Q CA 1.691 57.454 55.803 -0.068 0.000 0.855 234 Q CB -0.655 28.000 28.738 -0.138 0.000 0.911 234 Q HN 0.772 nan 8.270 nan 0.000 0.438 235 T N -2.313 112.193 114.554 -0.081 0.000 2.881 235 T HA -0.089 4.261 4.350 0.000 0.000 0.270 235 T C 1.917 176.557 174.700 -0.100 0.000 1.068 235 T CA 1.301 63.362 62.100 -0.065 0.000 1.131 235 T CB -0.543 68.293 68.868 -0.054 0.000 0.871 235 T HN 0.293 nan 8.240 nan 0.000 0.479 236 G N 1.188 109.868 108.800 -0.200 0.000 2.480 236 G HA2 -0.271 3.690 3.960 0.000 0.000 0.216 236 G HA3 -0.271 3.690 3.960 0.000 0.000 0.216 236 G C 1.577 176.349 174.900 -0.213 0.000 1.200 236 G CA 0.920 45.855 45.100 -0.275 0.000 0.782 236 G HN 0.577 nan 8.290 nan 0.000 0.554 237 H N 0.753 119.737 119.070 -0.144 0.000 2.353 237 H HA -0.064 4.493 4.556 0.000 0.000 0.300 237 H C 2.907 178.210 175.328 -0.042 0.000 1.090 237 H CA 1.249 57.252 56.048 -0.075 0.000 1.327 237 H CB -0.848 28.887 29.762 -0.044 0.000 1.383 237 H HN 0.366 nan 8.280 nan 0.000 0.508 238 G N 0.774 109.622 108.800 0.079 0.000 2.446 238 G HA2 -0.359 3.602 3.960 0.000 0.000 0.217 238 G HA3 -0.359 3.602 3.960 0.000 0.000 0.217 238 G C 1.826 176.735 174.900 0.015 0.000 1.168 238 G CA 1.110 46.233 45.100 0.039 0.000 0.771 238 G HN 0.395 nan 8.290 nan 0.000 0.551 239 N N 1.075 119.770 118.700 -0.008 0.000 2.058 239 N HA -0.015 4.725 4.740 0.000 0.000 0.191 239 N C 2.461 177.967 175.510 -0.007 0.000 1.037 239 N CA 1.924 54.965 53.050 -0.016 0.000 0.848 239 N CB -0.495 37.970 38.487 -0.036 0.000 1.021 239 N HN 0.243 nan 8.380 nan 0.000 0.422 240 A N 0.680 123.497 122.820 -0.004 0.000 1.903 240 A HA -0.162 4.158 4.320 0.000 0.000 0.219 240 A C 2.367 179.964 177.584 0.022 0.000 1.191 240 A CA 1.538 53.583 52.037 0.012 0.000 0.638 240 A CB -1.091 17.930 19.000 0.035 0.000 0.823 240 A HN 0.411 nan 8.150 nan 0.000 0.451 241 L N 0.267 121.511 121.223 0.034 0.000 2.046 241 L HA -0.196 4.144 4.340 0.000 0.000 0.208 241 L C 3.029 179.905 176.870 0.009 0.000 1.077 241 L CA 1.666 56.520 54.840 0.023 0.000 0.747 241 L CB -0.486 41.590 42.059 0.028 0.000 0.896 241 L HN 0.641 nan 8.230 nan 0.000 0.432 242 S N -1.259 114.445 115.700 0.007 0.000 2.423 242 S HA -0.091 4.379 4.470 0.000 0.000 0.231 242 S C 1.766 176.364 174.600 -0.002 0.000 1.014 242 S CA 1.007 59.207 58.200 0.001 0.000 0.965 242 S CB -0.381 62.819 63.200 -0.001 0.000 0.785 242 S HN 0.184 nan 8.310 nan 0.000 0.495 243 V N 1.768 121.680 119.914 -0.002 0.000 2.575 243 V HA 0.077 4.197 4.120 0.000 0.000 0.242 243 V C 2.638 178.730 176.094 -0.003 0.000 1.045 243 V CA 1.499 63.797 62.300 -0.004 0.000 1.065 243 V CB 0.012 31.831 31.823 -0.007 0.000 0.717 243 V HN 0.783 nan 8.190 nan 0.000 0.467 244 S N -1.469 114.230 115.700 -0.000 0.000 2.589 244 S HA 0.365 4.835 4.470 0.000 0.000 0.235 244 S C 1.596 176.194 174.600 -0.003 0.000 1.051 244 S CA 0.778 58.977 58.200 -0.001 0.000 0.978 244 S CB 1.179 64.381 63.200 0.003 0.000 0.929 244 S HN 1.078 nan 8.310 nan 0.000 0.523 245 G N -0.279 108.520 108.800 -0.003 0.000 2.159 245 G HA2 -0.204 3.756 3.960 0.000 0.000 0.256 245 G HA3 -0.204 3.756 3.960 0.000 0.000 0.256 245 G C 0.107 175.001 174.900 -0.010 0.000 0.977 245 G CA 0.440 45.534 45.100 -0.009 0.000 0.652 245 G HN 1.554 nan 8.290 nan 0.000 0.531 246 W N -0.663 120.639 121.300 0.003 0.000 2.706 246 W HA 0.823 5.483 4.660 0.000 0.000 0.346 246 W C -1.813 174.729 176.519 0.039 0.000 1.071 246 W CA -1.667 55.684 57.345 0.011 0.000 1.206 246 W CB 0.505 29.973 29.460 0.013 0.000 1.413 246 W HN -0.006 nan 8.180 nan 0.000 0.542 247 P HA 0.015 nan 4.420 nan 0.000 0.230 247 P C 0.498 177.940 177.300 0.238 0.000 1.158 247 P CA 1.961 65.140 63.100 0.131 0.000 0.769 247 P CB 0.002 31.730 31.700 0.046 0.000 0.807 248 V N -5.469 114.519 119.914 0.125 0.000 3.130 248 V HA 0.406 4.527 4.120 0.000 0.000 0.310 248 V C 0.081 176.199 176.094 0.039 0.000 1.158 248 V CA -1.575 60.774 62.300 0.082 0.000 1.029 248 V CB 1.450 33.325 31.823 0.088 0.000 1.057 248 V HN -0.255 nan 8.190 nan 0.000 0.436 249 L N 0.000 121.232 121.223 0.015 0.000 2.949 249 L HA 0.000 4.340 4.340 0.000 0.000 0.249 249 L CA 0.000 54.843 54.840 0.005 0.000 0.813 249 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502