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 2g18_1_E DATA FIRST_RESID 1 DATA SEQUENCE ISLTSIPSLR EQQHPLIRQL ADCIEEVWHQ HLDLSPYHLP AELGYVEGRL DATA SEQUENCE EGEKLTIENR CYQTPQFRKM HLELAKVGNM LDILHCVMFP RPEYDLPMFG DATA SEQUENCE CDLVGGRGQI SAAIADLSPV HLDRTLPESY NSALTSLNTL NFSQPRELPE DATA SEQUENCE WGNIFSDFCI FVRPSSPEEE AMFLGRVREF LQVHCQGAIA ASPVSAEQKQ DATA SEQUENCE QILAGQHNYC SKQQQNDKTR RVLEKAFGVD WAENYMTTVL FDLPE 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.102 176.117 -0.025 0.000 1.063 1 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 1 I CB 0.000 37.970 38.000 -0.051 0.000 1.214 2 S N 5.509 121.199 115.700 -0.018 0.000 2.617 2 S HA 0.830 5.299 4.470 -0.001 0.000 0.269 2 S C -0.424 174.165 174.600 -0.017 0.000 1.292 2 S CA -0.137 58.055 58.200 -0.013 0.000 1.010 2 S CB 0.868 64.063 63.200 -0.008 0.000 0.944 2 S HN 0.413 nan 8.310 nan 0.000 0.536 3 L N 1.581 122.797 121.223 -0.013 0.000 2.327 3 L HA 0.644 4.983 4.340 -0.001 0.000 0.258 3 L C -0.550 176.313 176.870 -0.013 0.000 1.024 3 L CA -0.750 54.080 54.840 -0.016 0.000 0.825 3 L CB 2.627 44.678 42.059 -0.012 0.000 1.386 3 L HN 0.539 nan 8.230 nan 0.000 0.417 4 T N -0.629 113.912 114.554 -0.021 0.000 2.909 4 T HA 0.401 4.750 4.350 -0.001 0.000 0.299 4 T C -0.855 173.827 174.700 -0.031 0.000 1.073 4 T CA -0.617 61.470 62.100 -0.022 0.000 0.999 4 T CB 1.920 70.772 68.868 -0.027 0.000 1.098 4 T HN 0.429 nan 8.240 nan 0.000 0.477 5 S N 2.575 118.261 115.700 -0.022 0.000 2.457 5 S HA 0.633 5.102 4.470 -0.001 0.000 0.289 5 S C 0.175 174.752 174.600 -0.037 0.000 1.163 5 S CA -0.831 57.356 58.200 -0.022 0.000 1.078 5 S CB 0.048 63.248 63.200 -0.001 0.000 0.987 5 S HN 0.654 nan 8.310 nan 0.000 0.482 6 I N 0.392 120.924 120.570 -0.063 0.000 2.910 6 I HA 0.714 4.883 4.170 -0.001 0.000 0.310 6 I C -2.585 173.514 176.117 -0.030 0.000 1.043 6 I CA -2.782 58.481 61.300 -0.062 0.000 1.053 6 I CB 0.362 38.289 38.000 -0.121 0.000 1.242 6 I HN 0.293 nan 8.210 nan 0.000 0.452 7 P HA 0.034 nan 4.420 nan 0.000 0.267 7 P C -0.445 176.880 177.300 0.040 0.000 1.195 7 P CA 0.035 63.148 63.100 0.020 0.000 0.773 7 P CB 0.419 32.136 31.700 0.028 0.000 0.837 8 S N 0.961 116.698 115.700 0.061 0.000 2.584 8 S HA 0.087 4.556 4.470 -0.001 0.000 0.273 8 S C 1.098 175.764 174.600 0.110 0.000 1.311 8 S CA -0.706 57.551 58.200 0.095 0.000 1.034 8 S CB 0.093 63.349 63.200 0.094 0.000 0.939 8 S HN 0.451 nan 8.310 nan 0.000 0.513 9 L N 5.643 126.957 121.223 0.152 0.000 2.187 9 L HA -0.081 4.258 4.340 -0.001 0.000 0.213 9 L C 2.595 179.529 176.870 0.107 0.000 1.100 9 L CA 2.045 56.972 54.840 0.145 0.000 0.765 9 L CB -0.613 41.549 42.059 0.171 0.000 0.904 9 L HN 0.885 nan 8.230 nan 0.000 0.437 10 R N -0.960 119.600 120.500 0.101 0.000 2.193 10 R HA -0.141 4.198 4.340 -0.001 0.000 0.229 10 R C 1.410 177.749 176.300 0.066 0.000 1.110 10 R CA 1.336 57.486 56.100 0.084 0.000 0.988 10 R CB -0.758 29.589 30.300 0.080 0.000 0.871 10 R HN 0.425 nan 8.270 nan 0.000 0.458 11 E N 1.429 121.665 120.200 0.060 0.000 2.204 11 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 11 E C 1.457 178.081 176.600 0.040 0.000 0.989 11 E CA 1.030 57.456 56.400 0.044 0.000 0.824 11 E CB -0.037 29.687 29.700 0.040 0.000 0.756 11 E HN 0.658 nan 8.360 nan 0.000 0.477 12 Q N 0.209 120.040 119.800 0.052 0.000 2.360 12 Q HA 0.093 4.433 4.340 -0.001 0.000 0.202 12 Q C 0.475 176.505 176.000 0.050 0.000 0.915 12 Q CA 0.082 55.913 55.803 0.047 0.000 0.943 12 Q CB 0.511 29.282 28.738 0.055 0.000 1.064 12 Q HN 0.251 nan 8.270 nan 0.000 0.511 13 Q N -0.340 119.496 119.800 0.060 0.000 2.204 13 Q HA 0.203 4.542 4.340 -0.001 0.000 0.254 13 Q C -0.754 175.299 176.000 0.089 0.000 0.981 13 Q CA -0.796 55.056 55.803 0.082 0.000 0.897 13 Q CB 1.128 29.924 28.738 0.097 0.000 1.273 13 Q HN 0.204 nan 8.270 nan 0.000 0.464 14 H N 1.276 120.362 119.070 0.027 0.000 3.115 14 H HA -0.086 4.470 4.556 -0.001 0.000 0.324 14 H C -1.758 173.586 175.328 0.026 0.000 1.007 14 H CA -0.415 55.646 56.048 0.022 0.000 1.385 14 H CB 0.780 30.552 29.762 0.018 0.000 1.351 14 H HN 0.339 nan 8.280 nan 0.000 0.592 15 P HA -0.177 nan 4.420 nan 0.000 0.218 15 P C 1.458 178.821 177.300 0.105 0.000 1.148 15 P CA 0.775 63.840 63.100 -0.059 0.000 0.822 15 P CB 0.164 31.769 31.700 -0.158 0.000 0.784 16 L N -0.997 120.426 121.223 0.332 0.000 2.093 16 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 16 L C 2.149 179.135 176.870 0.194 0.000 1.085 16 L CA 1.603 56.605 54.840 0.270 0.000 0.755 16 L CB -0.969 41.253 42.059 0.272 0.000 0.904 16 L HN -0.145 nan 8.230 nan 0.000 0.435 17 I N -0.812 119.883 120.570 0.208 0.000 2.226 17 I HA -0.271 3.898 4.170 -0.001 0.000 0.245 17 I C 2.735 178.915 176.117 0.104 0.000 1.100 17 I CA 1.133 62.514 61.300 0.133 0.000 1.374 17 I CB -0.393 37.683 38.000 0.126 0.000 1.057 17 I HN 0.296 nan 8.210 nan 0.000 0.413 18 R N 0.680 121.239 120.500 0.098 0.000 2.073 18 R HA -0.230 4.109 4.340 -0.001 0.000 0.234 18 R C 2.266 178.595 176.300 0.048 0.000 1.134 18 R CA 1.829 57.968 56.100 0.065 0.000 0.952 18 R CB -0.301 30.028 30.300 0.049 0.000 0.850 18 R HN 0.445 nan 8.270 nan 0.000 0.433 19 Q N 0.103 119.936 119.800 0.055 0.000 2.079 19 Q HA -0.167 4.172 4.340 -0.001 0.000 0.200 19 Q C 2.154 178.171 176.000 0.028 0.000 0.974 19 Q CA 1.271 57.097 55.803 0.038 0.000 0.840 19 Q CB -0.035 28.733 28.738 0.049 0.000 0.898 19 Q HN 0.212 nan 8.270 nan 0.000 0.430 20 L N 0.551 121.806 121.223 0.054 0.000 2.046 20 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 20 L C 2.155 179.017 176.870 -0.013 0.000 1.077 20 L CA 2.185 57.048 54.840 0.038 0.000 0.747 20 L CB -1.020 41.099 42.059 0.101 0.000 0.896 20 L HN 0.229 nan 8.230 nan 0.000 0.432 21 A N -0.779 122.045 122.820 0.007 0.000 1.858 21 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 21 A C 2.017 179.568 177.584 -0.055 0.000 1.190 21 A CA 1.895 53.922 52.037 -0.017 0.000 0.617 21 A CB -0.898 18.122 19.000 0.035 0.000 0.827 21 A HN 0.500 nan 8.150 nan 0.000 0.443 22 D N -0.634 119.747 120.400 -0.030 0.000 2.123 22 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 22 D C 2.050 178.297 176.300 -0.087 0.000 0.992 22 D CA 1.528 55.500 54.000 -0.046 0.000 0.833 22 D CB -0.808 39.976 40.800 -0.027 0.000 0.954 22 D HN 0.524 nan 8.370 nan 0.000 0.455 23 C N 0.307 119.553 119.300 -0.089 0.000 2.446 23 C HA -0.021 4.439 4.460 -0.001 0.000 0.277 23 C C 2.764 177.631 174.990 -0.206 0.000 1.275 23 C CA 0.083 59.035 59.018 -0.111 0.000 1.727 23 C CB -1.229 26.464 27.740 -0.079 0.000 2.010 23 C HN 0.231 nan 8.230 nan 0.000 0.486 24 I N 0.967 121.356 120.570 -0.302 0.000 2.179 24 I HA -0.184 3.986 4.170 -0.001 0.000 0.242 24 I C 2.740 178.357 176.117 -0.834 0.000 1.088 24 I CA 2.075 63.002 61.300 -0.622 0.000 1.357 24 I CB -0.561 37.039 38.000 -0.666 0.000 1.051 24 I HN 0.450 nan 8.210 nan 0.000 0.409 25 E N 0.137 120.038 120.200 -0.499 0.000 2.150 25 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 25 E C 2.057 178.672 176.600 0.026 0.000 0.985 25 E CA 0.920 57.219 56.400 -0.168 0.000 0.814 25 E CB -0.060 29.656 29.700 0.027 0.000 0.752 25 E HN 0.467 nan 8.360 nan 0.000 0.466 26 E N 0.535 120.683 120.200 -0.086 0.000 2.051 26 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 26 E C 2.152 178.774 176.600 0.036 0.000 0.991 26 E CA 1.081 57.455 56.400 -0.043 0.000 0.799 26 E CB 0.208 29.870 29.700 -0.064 0.000 0.748 26 E HN 0.044 nan 8.360 nan 0.000 0.449 27 V N 0.416 120.325 119.914 -0.009 0.000 2.295 27 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 27 V C 2.094 178.345 176.094 0.262 0.000 1.049 27 V CA 1.703 64.084 62.300 0.135 0.000 1.024 27 V CB -0.698 31.121 31.823 -0.007 0.000 0.648 27 V HN 0.456 nan 8.190 nan 0.000 0.447 28 W N 0.184 121.478 121.300 -0.011 0.000 2.321 28 W HA -0.151 4.508 4.660 -0.001 0.000 0.306 28 W C 2.670 179.092 176.519 -0.161 0.000 1.217 28 W CA 1.435 58.708 57.345 -0.121 0.000 1.257 28 W CB -1.341 27.985 29.460 -0.224 0.000 1.145 28 W HN 0.414 nan 8.180 nan 0.000 0.509 29 H N -0.827 118.290 119.070 0.078 0.000 2.462 29 H HA -0.075 4.481 4.556 -0.001 0.000 0.292 29 H C 1.916 177.195 175.328 -0.082 0.000 1.049 29 H CA 1.459 57.488 56.048 -0.032 0.000 1.334 29 H CB -0.075 29.661 29.762 -0.042 0.000 1.404 29 H HN 0.298 nan 8.280 nan 0.000 0.544 30 Q N -0.715 119.078 119.800 -0.013 0.000 2.269 30 Q HA -0.056 4.284 4.340 -0.001 0.000 0.201 30 Q C 1.401 177.078 176.000 -0.538 0.000 0.946 30 Q CA 0.706 56.318 55.803 -0.318 0.000 0.877 30 Q CB 0.492 28.953 28.738 -0.460 0.000 0.963 30 Q HN 0.575 nan 8.270 nan 0.000 0.472 31 H N -1.819 117.265 119.070 0.022 0.000 2.788 31 H HA 0.262 4.817 4.556 -0.001 0.000 0.262 31 H C 0.193 175.512 175.328 -0.015 0.000 0.968 31 H CA 0.287 56.337 56.048 0.003 0.000 1.218 31 H CB 1.040 30.807 29.762 0.009 0.000 1.443 31 H HN 0.091 nan 8.280 nan 0.000 0.478 32 L N 0.775 122.022 121.223 0.039 0.000 2.303 32 L HA 0.270 4.609 4.340 -0.001 0.000 0.266 32 L C -0.225 176.604 176.870 -0.069 0.000 1.011 32 L CA -1.012 53.819 54.840 -0.014 0.000 0.818 32 L CB 1.929 43.958 42.059 -0.049 0.000 1.326 32 L HN -0.124 nan 8.230 nan 0.000 0.435 33 D N 2.024 122.385 120.400 -0.065 0.000 2.456 33 D HA 0.347 4.986 4.640 -0.001 0.000 0.219 33 D C -0.678 175.570 176.300 -0.087 0.000 1.126 33 D CA -0.147 53.810 54.000 -0.070 0.000 0.890 33 D CB 0.363 41.136 40.800 -0.045 0.000 1.025 33 D HN 0.238 nan 8.370 nan 0.000 0.511 34 L N 2.373 123.515 121.223 -0.136 0.000 2.326 34 L HA 0.390 4.729 4.340 -0.001 0.000 0.278 34 L C 0.519 177.375 176.870 -0.023 0.000 1.092 34 L CA -0.412 54.341 54.840 -0.146 0.000 0.810 34 L CB 1.302 43.137 42.059 -0.373 0.000 1.153 34 L HN 0.243 nan 8.230 nan 0.000 0.439 35 S N 2.685 118.411 115.700 0.044 0.000 2.638 35 S HA 0.609 5.078 4.470 -0.001 0.000 0.302 35 S C -2.512 172.166 174.600 0.129 0.000 1.096 35 S CA -1.202 57.041 58.200 0.072 0.000 0.953 35 S CB 2.127 65.345 63.200 0.031 0.000 1.107 35 S HN 0.417 nan 8.310 nan 0.000 0.503 36 P HA 0.244 nan 4.420 nan 0.000 0.274 36 P C -1.500 175.693 177.300 -0.178 0.000 1.246 36 P CA -0.216 62.813 63.100 -0.119 0.000 0.795 36 P CB 0.282 31.828 31.700 -0.257 0.000 1.006 37 Y N 0.614 120.679 120.300 -0.392 0.000 2.315 37 Y HA 0.301 4.850 4.550 -0.001 0.000 0.324 37 Y C -0.673 175.031 175.900 -0.327 0.000 1.062 37 Y CA -0.705 57.223 58.100 -0.287 0.000 1.159 37 Y CB 0.949 39.312 38.460 -0.163 0.000 1.145 37 Y HN 0.355 nan 8.280 nan 0.000 0.442 38 H N 6.758 125.662 119.070 -0.277 0.000 2.527 38 H HA 0.389 4.945 4.556 -0.001 0.000 0.321 38 H C -0.214 175.003 175.328 -0.185 0.000 1.087 38 H CA -0.298 55.656 56.048 -0.157 0.000 1.337 38 H CB 1.524 31.208 29.762 -0.131 0.000 1.440 38 H HN 0.719 nan 8.280 nan 0.000 0.490 39 L N 3.809 125.091 121.223 0.100 0.000 2.456 39 L HA 0.251 4.590 4.340 -0.001 0.000 0.257 39 L C -1.580 175.288 176.870 -0.003 0.000 1.162 39 L CA -1.921 52.935 54.840 0.026 0.000 0.808 39 L CB -0.148 41.922 42.059 0.018 0.000 1.136 39 L HN 0.372 nan 8.230 nan 0.000 0.466 40 P HA -0.080 nan 4.420 nan 0.000 0.263 40 P C 0.008 177.303 177.300 -0.009 0.000 1.175 40 P CA 0.217 63.295 63.100 -0.036 0.000 0.761 40 P CB 0.647 32.315 31.700 -0.053 0.000 0.794 41 A N 3.861 126.672 122.820 -0.016 0.000 2.067 41 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 41 A C 1.559 179.168 177.584 0.042 0.000 1.158 41 A CA 1.222 53.258 52.037 -0.001 0.000 0.661 41 A CB -0.673 18.308 19.000 -0.030 0.000 0.801 41 A HN 0.669 nan 8.150 nan 0.000 0.452 42 E N -0.358 119.867 120.200 0.041 0.000 2.478 42 E HA 0.018 4.368 4.350 -0.001 0.000 0.198 42 E C 0.979 177.644 176.600 0.108 0.000 1.046 42 E CA 0.433 56.876 56.400 0.072 0.000 0.870 42 E CB -0.116 29.620 29.700 0.060 0.000 0.818 42 E HN 0.647 nan 8.360 nan 0.000 0.527 43 L N -0.405 120.876 121.223 0.096 0.000 2.664 43 L HA 0.217 4.556 4.340 -0.001 0.000 0.233 43 L C 2.209 179.181 176.870 0.171 0.000 1.113 43 L CA 0.037 54.959 54.840 0.137 0.000 0.896 43 L CB 0.360 42.455 42.059 0.059 0.000 1.163 43 L HN 0.115 nan 8.230 nan 0.000 0.497 44 G N -0.311 108.585 108.800 0.160 0.000 2.422 44 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 44 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 44 G C -0.017 175.060 174.900 0.295 0.000 1.140 44 G CA 0.605 45.824 45.100 0.197 0.000 0.775 44 G HN 0.256 nan 8.290 nan 0.000 0.545 45 Y N -0.108 120.266 120.300 0.123 0.000 2.332 45 Y HA 0.528 5.077 4.550 -0.001 0.000 0.325 45 Y C -1.252 174.723 175.900 0.125 0.000 1.054 45 Y CA -1.134 57.040 58.100 0.123 0.000 1.119 45 Y CB 1.855 40.370 38.460 0.092 0.000 1.168 45 Y HN -0.073 nan 8.280 nan 0.000 0.439 46 V N 5.803 125.591 119.914 -0.210 0.000 2.540 46 V HA 0.502 4.621 4.120 -0.001 0.000 0.302 46 V C -0.813 175.167 176.094 -0.190 0.000 1.035 46 V CA -0.870 61.374 62.300 -0.093 0.000 0.873 46 V CB 1.891 33.749 31.823 0.059 0.000 0.992 46 V HN 0.723 nan 8.190 nan 0.000 0.428 47 E N 2.113 122.275 120.200 -0.064 0.000 2.238 47 E HA 0.789 5.138 4.350 -0.001 0.000 0.267 47 E C 0.003 176.677 176.600 0.122 0.000 0.887 47 E CA -0.488 55.901 56.400 -0.019 0.000 0.769 47 E CB 2.707 32.404 29.700 -0.006 0.000 1.187 47 E HN 0.895 nan 8.360 nan 0.000 0.416 48 G N 1.464 110.292 108.800 0.047 0.000 2.706 48 G HA2 0.532 4.491 3.960 -0.001 0.000 0.307 48 G HA3 0.532 4.491 3.960 -0.001 0.000 0.307 48 G C -1.267 173.531 174.900 -0.170 0.000 1.307 48 G CA -0.643 44.418 45.100 -0.066 0.000 0.790 48 G HN 0.197 nan 8.290 nan 0.000 0.503 49 R N -0.916 119.420 120.500 -0.273 0.000 2.651 49 R HA 0.679 5.019 4.340 -0.001 0.000 0.278 49 R C -2.057 174.091 176.300 -0.254 0.000 1.010 49 R CA -0.755 55.225 56.100 -0.200 0.000 0.896 49 R CB 2.082 32.301 30.300 -0.135 0.000 1.211 49 R HN 0.498 nan 8.270 nan 0.000 0.456 50 L N 2.481 123.593 121.223 -0.185 0.000 2.528 50 L HA 0.282 4.621 4.340 -0.001 0.000 0.267 50 L C -0.322 176.482 176.870 -0.111 0.000 0.961 50 L CA 0.118 54.855 54.840 -0.171 0.000 0.866 50 L CB 1.186 43.134 42.059 -0.185 0.000 1.248 50 L HN 0.688 nan 8.230 nan 0.000 0.404 51 E N 3.796 123.939 120.200 -0.095 0.000 2.440 51 E HA -0.279 4.070 4.350 -0.001 0.000 0.246 51 E C 1.050 177.616 176.600 -0.057 0.000 1.165 51 E CA 1.033 57.393 56.400 -0.067 0.000 0.726 51 E CB -1.690 27.977 29.700 -0.056 0.000 1.271 51 E HN 1.312 nan 8.360 nan 0.000 0.397 52 G N -0.505 108.257 108.800 -0.062 0.000 2.267 52 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.257 52 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.257 52 G C 0.164 175.034 174.900 -0.049 0.000 0.998 52 G CA 0.700 45.770 45.100 -0.050 0.000 0.620 52 G HN 0.324 nan 8.290 nan 0.000 0.529 53 E N 0.940 121.106 120.200 -0.056 0.000 2.331 53 E HA 0.327 4.676 4.350 -0.001 0.000 0.272 53 E C 0.423 176.985 176.600 -0.062 0.000 1.036 53 E CA -0.504 55.866 56.400 -0.050 0.000 0.864 53 E CB 1.287 30.959 29.700 -0.047 0.000 1.035 53 E HN 0.456 nan 8.360 nan 0.000 0.408 54 K N 2.621 122.994 120.400 -0.045 0.000 2.368 54 K HA 0.143 4.463 4.320 -0.001 0.000 0.282 54 K C -0.504 176.060 176.600 -0.060 0.000 1.035 54 K CA -0.209 56.050 56.287 -0.047 0.000 0.973 54 K CB 0.367 32.856 32.500 -0.018 0.000 0.957 54 K HN 0.375 nan 8.250 nan 0.000 0.474 55 L N 4.032 125.203 121.223 -0.088 0.000 2.296 55 L HA 0.438 4.777 4.340 -0.001 0.000 0.286 55 L C -1.251 175.574 176.870 -0.075 0.000 1.023 55 L CA -0.063 54.719 54.840 -0.097 0.000 0.812 55 L CB 1.830 43.782 42.059 -0.177 0.000 1.223 55 L HN 0.683 nan 8.230 nan 0.000 0.421 56 T N 5.931 120.446 114.554 -0.066 0.000 2.886 56 T HA 0.615 4.964 4.350 -0.001 0.000 0.292 56 T C -0.561 174.090 174.700 -0.080 0.000 1.012 56 T CA -0.321 61.707 62.100 -0.120 0.000 0.982 56 T CB 1.498 70.310 68.868 -0.094 0.000 1.018 56 T HN 0.406 nan 8.240 nan 0.000 0.451 57 I N 2.127 122.622 120.570 -0.126 0.000 2.499 57 I HA 0.448 4.617 4.170 -0.001 0.000 0.288 57 I C -0.289 175.839 176.117 0.018 0.000 1.048 57 I CA -0.750 60.557 61.300 0.012 0.000 1.062 57 I CB 2.378 40.435 38.000 0.096 0.000 1.238 57 I HN 0.597 nan 8.210 nan 0.000 0.426 58 E N 6.374 126.664 120.200 0.149 0.000 2.191 58 E HA 0.391 4.741 4.350 -0.001 0.000 0.263 58 E C -1.374 175.394 176.600 0.280 0.000 0.881 58 E CA -0.677 55.880 56.400 0.261 0.000 0.757 58 E CB 1.364 31.242 29.700 0.297 0.000 1.147 58 E HN 0.501 nan 8.360 nan 0.000 0.414 59 N N 3.658 122.541 118.700 0.304 0.000 2.342 59 N HA 0.390 5.129 4.740 -0.001 0.000 0.293 59 N C -1.211 174.466 175.510 0.278 0.000 1.026 59 N CA -0.514 52.744 53.050 0.347 0.000 0.857 59 N CB 1.910 40.600 38.487 0.338 0.000 1.256 59 N HN 0.449 nan 8.380 nan 0.000 0.484 60 R N 1.333 122.022 120.500 0.314 0.000 2.532 60 R HA 0.588 4.928 4.340 -0.001 0.000 0.297 60 R C -1.414 174.981 176.300 0.158 0.000 0.984 60 R CA -0.433 55.776 56.100 0.182 0.000 0.884 60 R CB 1.028 31.466 30.300 0.231 0.000 1.182 60 R HN 0.567 nan 8.270 nan 0.000 0.442 61 C N 3.284 122.509 119.300 -0.124 0.000 2.712 61 C HA 0.692 5.151 4.460 -0.001 0.000 0.308 61 C C -1.165 173.538 174.990 -0.478 0.000 1.201 61 C CA -0.826 58.100 59.018 -0.155 0.000 1.554 61 C CB 1.008 28.708 27.740 -0.067 0.000 2.117 61 C HN 0.807 nan 8.230 nan 0.000 0.480 62 Y N 0.348 120.616 120.300 -0.052 0.000 2.715 62 Y HA 0.702 5.251 4.550 -0.001 0.000 0.331 62 Y C -0.206 175.622 175.900 -0.120 0.000 1.197 62 Y CA -0.864 57.190 58.100 -0.078 0.000 1.079 62 Y CB 1.280 39.630 38.460 -0.184 0.000 1.298 62 Y HN 0.718 nan 8.280 nan 0.000 0.477 63 Q N -0.284 119.596 119.800 0.133 0.000 2.482 63 Q HA 0.767 5.107 4.340 -0.001 0.000 0.286 63 Q C -1.578 174.453 176.000 0.051 0.000 1.007 63 Q CA -1.066 54.790 55.803 0.088 0.000 0.801 63 Q CB 2.968 31.811 28.738 0.175 0.000 1.455 63 Q HN 0.747 nan 8.270 nan 0.000 0.398 64 T N -3.588 111.001 114.554 0.059 0.000 2.778 64 T HA 0.510 4.859 4.350 -0.001 0.000 0.293 64 T C -2.394 172.298 174.700 -0.013 0.000 1.144 64 T CA -1.592 60.518 62.100 0.016 0.000 1.010 64 T CB 1.347 70.235 68.868 0.033 0.000 1.325 64 T HN 0.344 nan 8.240 nan 0.000 0.515 65 P HA -0.018 nan 4.420 nan 0.000 0.219 65 P C 1.015 178.181 177.300 -0.222 0.000 1.146 65 P CA 1.142 64.191 63.100 -0.085 0.000 0.808 65 P CB 0.041 31.688 31.700 -0.087 0.000 0.779 66 Q N -2.394 117.149 119.800 -0.428 0.000 2.396 66 Q HA 0.191 4.530 4.340 -0.001 0.000 0.209 66 Q C 0.015 175.578 176.000 -0.729 0.000 0.906 66 Q CA 0.446 55.725 55.803 -0.872 0.000 0.927 66 Q CB 0.013 28.034 28.738 -1.195 0.000 1.069 66 Q HN 0.246 nan 8.270 nan 0.000 0.523 67 F N -0.273 119.603 119.950 -0.124 0.000 2.449 67 F HA 0.404 4.930 4.527 -0.001 0.000 0.342 67 F C 1.187 176.983 175.800 -0.008 0.000 1.127 67 F CA -0.983 56.982 58.000 -0.060 0.000 0.975 67 F CB 1.316 40.235 39.000 -0.135 0.000 1.146 67 F HN -0.187 nan 8.300 nan 0.000 0.444 68 R N 1.907 122.536 120.500 0.215 0.000 2.096 68 R HA -0.025 4.314 4.340 -0.001 0.000 0.235 68 R C -0.032 176.311 176.300 0.072 0.000 1.127 68 R CA 1.397 57.590 56.100 0.154 0.000 0.968 68 R CB 0.223 30.606 30.300 0.139 0.000 0.861 68 R HN 0.644 nan 8.270 nan 0.000 0.440 69 K N -0.198 120.233 120.400 0.052 0.000 2.579 69 K HA 0.176 4.495 4.320 -0.001 0.000 0.257 69 K C -1.853 174.748 176.600 0.000 0.000 0.950 69 K CA -0.329 55.824 56.287 -0.223 0.000 0.862 69 K CB 1.272 33.484 32.500 -0.479 0.000 1.317 69 K HN -0.062 nan 8.250 nan 0.000 0.436 70 M N 4.249 123.751 119.600 -0.163 0.000 2.085 70 M HA 0.261 4.741 4.480 -0.001 0.000 0.309 70 M C -1.096 175.227 176.300 0.039 0.000 0.947 70 M CA -0.592 54.557 55.300 -0.251 0.000 0.918 70 M CB 1.680 33.736 32.600 -0.907 0.000 1.504 70 M HN 0.485 nan 8.290 nan 0.000 0.420 71 H N 3.817 122.983 119.070 0.159 0.000 2.589 71 H HA 0.551 5.106 4.556 -0.001 0.000 0.335 71 H C -1.974 173.586 175.328 0.386 0.000 1.019 71 H CA -0.974 55.212 56.048 0.230 0.000 1.213 71 H CB 1.506 31.383 29.762 0.191 0.000 1.472 71 H HN 0.598 nan 8.280 nan 0.000 0.508 72 L N 5.417 126.885 121.223 0.409 0.000 2.305 72 L HA 0.324 4.663 4.340 -0.001 0.000 0.284 72 L C -0.656 176.273 176.870 0.098 0.000 1.013 72 L CA -0.216 54.744 54.840 0.199 0.000 0.819 72 L CB 1.463 43.702 42.059 0.299 0.000 1.227 72 L HN 0.735 nan 8.230 nan 0.000 0.417 73 E N 5.452 125.638 120.200 -0.023 0.000 2.187 73 E HA 0.545 4.895 4.350 -0.001 0.000 0.268 73 E C -1.818 174.871 176.600 0.149 0.000 0.896 73 E CA -0.658 55.808 56.400 0.110 0.000 0.766 73 E CB 1.331 31.082 29.700 0.085 0.000 1.142 73 E HN 0.680 nan 8.360 nan 0.000 0.408 74 L N 2.943 124.266 121.223 0.166 0.000 2.362 74 L HA 0.818 5.157 4.340 -0.001 0.000 0.275 74 L C -0.621 176.326 176.870 0.129 0.000 0.998 74 L CA -0.776 54.149 54.840 0.141 0.000 0.820 74 L CB 1.925 44.067 42.059 0.138 0.000 1.270 74 L HN 0.616 nan 8.230 nan 0.000 0.415 75 A N 3.259 126.141 122.820 0.104 0.000 2.539 75 A HA 0.822 5.141 4.320 -0.001 0.000 0.296 75 A C -1.337 176.281 177.584 0.055 0.000 1.073 75 A CA -0.656 51.427 52.037 0.076 0.000 0.700 75 A CB 2.322 21.366 19.000 0.073 0.000 1.296 75 A HN 0.636 nan 8.150 nan 0.000 0.405 76 K N 1.142 121.562 120.400 0.032 0.000 2.513 76 K HA 0.612 4.931 4.320 -0.001 0.000 0.251 76 K C -1.992 174.605 176.600 -0.004 0.000 0.939 76 K CA -0.448 55.853 56.287 0.023 0.000 0.793 76 K CB 2.255 34.776 32.500 0.035 0.000 1.241 76 K HN 0.468 nan 8.250 nan 0.000 0.431 77 V N 4.156 124.065 119.914 -0.009 0.000 2.326 77 V HA 0.345 4.464 4.120 -0.001 0.000 0.281 77 V C 1.035 177.117 176.094 -0.019 0.000 1.015 77 V CA 0.103 62.385 62.300 -0.030 0.000 0.823 77 V CB 0.483 32.279 31.823 -0.045 0.000 1.009 77 V HN 1.149 nan 8.190 nan 0.000 0.436 78 G N 5.385 114.174 108.800 -0.019 0.000 2.698 78 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.346 78 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.346 78 G C 0.617 175.519 174.900 0.003 0.000 1.287 78 G CA 1.133 46.228 45.100 -0.009 0.000 0.990 78 G HN 0.701 nan 8.290 nan 0.000 0.545 79 N N 0.405 119.107 118.700 0.003 0.000 2.204 79 N HA 0.231 4.970 4.740 -0.001 0.000 0.219 79 N C 1.958 177.474 175.510 0.010 0.000 1.151 79 N CA 0.535 53.592 53.050 0.012 0.000 0.867 79 N CB 0.475 38.968 38.487 0.011 0.000 1.043 79 N HN 0.560 nan 8.380 nan 0.000 0.516 80 M N -0.394 119.207 119.600 0.002 0.000 2.394 80 M HA 0.128 4.607 4.480 -0.001 0.000 0.266 80 M C -0.130 176.172 176.300 0.003 0.000 1.098 80 M CA 0.856 56.155 55.300 -0.001 0.000 1.149 80 M CB 0.450 33.043 32.600 -0.012 0.000 1.369 80 M HN -0.049 nan 8.290 nan 0.000 0.450 81 L N 0.332 121.558 121.223 0.006 0.000 2.543 81 L HA 0.485 4.824 4.340 -0.001 0.000 0.265 81 L C -2.103 174.780 176.870 0.021 0.000 0.945 81 L CA -0.336 54.509 54.840 0.009 0.000 0.869 81 L CB 1.781 43.840 42.059 0.001 0.000 1.294 81 L HN -0.156 nan 8.230 nan 0.000 0.405 82 D N 4.909 125.325 120.400 0.027 0.000 2.362 82 D HA 0.673 5.313 4.640 -0.001 0.000 0.247 82 D C -0.845 175.479 176.300 0.040 0.000 1.050 82 D CA 0.191 54.217 54.000 0.042 0.000 0.839 82 D CB 2.432 43.268 40.800 0.061 0.000 1.283 82 D HN 0.441 nan 8.370 nan 0.000 0.477 83 I N 2.010 122.615 120.570 0.060 0.000 2.619 83 I HA 0.362 4.531 4.170 -0.001 0.000 0.292 83 I C -1.043 175.133 176.117 0.098 0.000 1.100 83 I CA -0.838 60.507 61.300 0.075 0.000 1.043 83 I CB 2.677 40.728 38.000 0.085 0.000 1.239 83 I HN 0.072 nan 8.210 nan 0.000 0.420 84 L N 6.172 127.458 121.223 0.105 0.000 2.362 84 L HA 0.613 4.952 4.340 -0.001 0.000 0.275 84 L C -1.385 175.584 176.870 0.165 0.000 0.998 84 L CA -0.342 54.571 54.840 0.122 0.000 0.820 84 L CB 1.582 43.701 42.059 0.099 0.000 1.270 84 L HN 0.692 nan 8.230 nan 0.000 0.415 85 H N 4.144 123.240 119.070 0.042 0.000 2.759 85 H HA 0.577 5.132 4.556 -0.001 0.000 0.354 85 H C -1.738 173.582 175.328 -0.013 0.000 1.074 85 H CA -0.545 55.520 56.048 0.029 0.000 1.226 85 H CB 1.815 31.591 29.762 0.022 0.000 1.648 85 H HN 0.815 nan 8.280 nan 0.000 0.529 86 C N 6.245 125.230 119.300 -0.525 0.000 2.481 86 C HA 0.763 5.222 4.460 -0.001 0.000 0.324 86 C C -1.552 173.252 174.990 -0.309 0.000 1.170 86 C CA -0.249 58.611 59.018 -0.263 0.000 1.361 86 C CB -0.033 27.748 27.740 0.069 0.000 1.977 86 C HN 0.693 nan 8.230 nan 0.000 0.459 87 V N 7.069 126.898 119.914 -0.141 0.000 2.789 87 V HA 0.581 4.700 4.120 -0.001 0.000 0.311 87 V C -0.359 175.734 176.094 -0.002 0.000 1.073 87 V CA -0.428 61.803 62.300 -0.115 0.000 0.921 87 V CB 2.050 33.722 31.823 -0.251 0.000 1.009 87 V HN 0.910 nan 8.190 nan 0.000 0.426 88 M N 4.583 124.168 119.600 -0.025 0.000 2.167 88 M HA 0.568 5.047 4.480 -0.001 0.000 0.333 88 M C -1.508 174.752 176.300 -0.067 0.000 1.030 88 M CA -0.074 55.194 55.300 -0.053 0.000 0.963 88 M CB 1.404 33.921 32.600 -0.138 0.000 1.589 88 M HN 0.443 nan 8.290 nan 0.000 0.431 89 F N 4.138 124.209 119.950 0.200 0.000 2.361 89 F HA 0.471 4.997 4.527 -0.001 0.000 0.364 89 F C -2.118 173.871 175.800 0.315 0.000 1.120 89 F CA -2.220 55.907 58.000 0.211 0.000 1.102 89 F CB 0.554 39.628 39.000 0.123 0.000 1.183 89 F HN 0.290 nan 8.300 nan 0.000 0.476 90 P HA 0.173 nan 4.420 nan 0.000 0.274 90 P C -0.448 176.951 177.300 0.165 0.000 1.231 90 P CA -0.551 62.659 63.100 0.183 0.000 0.790 90 P CB 0.617 32.358 31.700 0.069 0.000 0.951 91 R N 3.389 123.953 120.500 0.107 0.000 2.590 91 R HA 0.077 4.416 4.340 -0.001 0.000 0.274 91 R C -1.326 175.064 176.300 0.150 0.000 1.061 91 R CA -1.012 55.183 56.100 0.158 0.000 1.081 91 R CB -0.337 30.082 30.300 0.197 0.000 0.984 91 R HN 0.436 nan 8.270 nan 0.000 0.448 92 P HA -0.064 nan 4.420 nan 0.000 0.239 92 P C -0.136 177.149 177.300 -0.024 0.000 1.184 92 P CA 0.859 63.992 63.100 0.054 0.000 0.760 92 P CB 0.318 32.050 31.700 0.052 0.000 0.884 93 E N -1.363 118.771 120.200 -0.110 0.000 2.482 93 E HA -0.028 4.321 4.350 -0.001 0.000 0.196 93 E C -0.131 176.155 176.600 -0.524 0.000 1.047 93 E CA 0.603 56.800 56.400 -0.338 0.000 0.869 93 E CB -0.509 28.897 29.700 -0.490 0.000 0.836 93 E HN 0.423 nan 8.360 nan 0.000 0.520 94 Y N -0.297 119.978 120.300 -0.041 0.000 2.393 94 Y HA 0.257 4.806 4.550 -0.001 0.000 0.341 94 Y C 0.111 175.998 175.900 -0.021 0.000 0.988 94 Y CA -1.446 56.622 58.100 -0.053 0.000 1.078 94 Y CB 1.272 39.656 38.460 -0.128 0.000 1.203 94 Y HN -0.250 nan 8.280 nan 0.000 0.453 95 D N 3.974 124.461 120.400 0.145 0.000 2.608 95 D HA 0.249 4.888 4.640 -0.001 0.000 0.224 95 D C -1.206 175.156 176.300 0.103 0.000 1.123 95 D CA 0.433 54.511 54.000 0.131 0.000 1.030 95 D CB -0.544 40.346 40.800 0.151 0.000 1.093 95 D HN 0.431 nan 8.370 nan 0.000 0.497 96 L N 3.146 124.410 121.223 0.068 0.000 2.386 96 L HA 0.526 4.865 4.340 -0.001 0.000 0.271 96 L C -2.048 174.805 176.870 -0.029 0.000 0.993 96 L CA -2.024 52.839 54.840 0.038 0.000 0.819 96 L CB 2.499 44.616 42.059 0.097 0.000 1.294 96 L HN 0.075 nan 8.230 nan 0.000 0.414 97 P HA 0.148 nan 4.420 nan 0.000 0.275 97 P C -1.195 176.024 177.300 -0.135 0.000 1.266 97 P CA -0.441 62.507 63.100 -0.253 0.000 0.793 97 P CB 0.602 32.023 31.700 -0.465 0.000 1.074 98 M N 0.873 120.315 119.600 -0.263 0.000 2.108 98 M HA 0.274 4.753 4.480 -0.001 0.000 0.354 98 M C -0.166 175.972 176.300 -0.270 0.000 1.229 98 M CA -0.477 54.637 55.300 -0.310 0.000 1.081 98 M CB -0.374 31.756 32.600 -0.784 0.000 1.606 98 M HN 0.291 nan 8.290 nan 0.000 0.467 99 F N 2.240 122.010 119.950 -0.301 0.000 2.396 99 F HA 0.657 5.183 4.527 -0.001 0.000 0.343 99 F C 0.228 175.970 175.800 -0.098 0.000 1.104 99 F CA 0.043 57.904 58.000 -0.232 0.000 1.161 99 F CB 1.023 39.926 39.000 -0.163 0.000 1.146 99 F HN 0.609 nan 8.300 nan 0.000 0.522 100 G N 3.951 112.193 108.800 -0.931 0.000 2.731 100 G HA2 0.563 4.522 3.960 -0.001 0.000 0.298 100 G HA3 0.563 4.522 3.960 -0.001 0.000 0.298 100 G C -1.986 172.495 174.900 -0.699 0.000 1.424 100 G CA -0.605 44.155 45.100 -0.566 0.000 1.029 100 G HN 1.157 nan 8.290 nan 0.000 0.518 101 C N 0.311 119.348 119.300 -0.438 0.000 2.985 101 C HA 0.903 5.363 4.460 -0.001 0.000 0.314 101 C C -1.363 173.606 174.990 -0.033 0.000 1.215 101 C CA -1.157 57.758 59.018 -0.170 0.000 1.414 101 C CB 1.916 29.611 27.740 -0.075 0.000 1.842 101 C HN 0.667 nan 8.230 nan 0.000 0.477 102 D N 1.373 121.811 120.400 0.063 0.000 2.819 102 D HA 0.659 5.299 4.640 -0.001 0.000 0.232 102 D C -1.525 174.818 176.300 0.071 0.000 1.160 102 D CA -0.132 53.927 54.000 0.097 0.000 0.858 102 D CB 2.429 43.307 40.800 0.131 0.000 1.610 102 D HN 0.498 nan 8.370 nan 0.000 0.481 103 L N 1.859 123.120 121.223 0.062 0.000 2.381 103 L HA 0.438 4.778 4.340 -0.001 0.000 0.274 103 L C -1.006 175.865 176.870 0.002 0.000 0.988 103 L CA -0.771 54.063 54.840 -0.010 0.000 0.824 103 L CB 2.012 44.076 42.059 0.007 0.000 1.263 103 L HN 0.154 nan 8.230 nan 0.000 0.410 104 V N 3.232 123.127 119.914 -0.033 0.000 2.540 104 V HA 0.982 5.101 4.120 -0.001 0.000 0.302 104 V C 0.251 176.306 176.094 -0.065 0.000 1.035 104 V CA -0.307 61.984 62.300 -0.016 0.000 0.873 104 V CB 1.349 33.183 31.823 0.018 0.000 0.992 104 V HN 0.854 nan 8.190 nan 0.000 0.428 105 G N 1.924 110.692 108.800 -0.054 0.000 2.788 105 G HA2 0.846 4.805 3.960 -0.001 0.000 0.293 105 G HA3 0.846 4.805 3.960 -0.001 0.000 0.293 105 G C -0.630 174.255 174.900 -0.026 0.000 1.392 105 G CA -0.453 44.598 45.100 -0.082 0.000 0.810 105 G HN 1.204 nan 8.290 nan 0.000 0.508 106 G N -0.536 108.257 108.800 -0.011 0.000 2.455 106 G HA2 0.598 4.557 3.960 -0.001 0.000 0.298 106 G HA3 0.598 4.557 3.960 -0.001 0.000 0.298 106 G C -0.335 174.587 174.900 0.036 0.000 1.349 106 G CA -0.462 44.645 45.100 0.010 0.000 1.220 106 G HN 1.507 nan 8.290 nan 0.000 0.598 107 R N 1.280 121.808 120.500 0.046 0.000 2.403 107 R HA -0.047 4.293 4.340 -0.001 0.000 0.234 107 R C 1.468 177.813 176.300 0.075 0.000 0.807 107 R CA 1.474 57.605 56.100 0.051 0.000 0.615 107 R CB -1.593 28.723 30.300 0.028 0.000 1.559 107 R HN 2.472 nan 8.270 nan 0.000 0.538 108 G N -1.353 107.533 108.800 0.142 0.000 2.245 108 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.264 108 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.264 108 G C -0.004 175.045 174.900 0.249 0.000 0.985 108 G CA 0.637 45.850 45.100 0.189 0.000 0.625 108 G HN 0.584 nan 8.290 nan 0.000 0.536 109 Q N -0.369 119.500 119.800 0.115 0.000 2.306 109 Q HA 0.700 5.039 4.340 -0.001 0.000 0.265 109 Q C -0.283 175.638 176.000 -0.131 0.000 1.022 109 Q CA -0.625 55.187 55.803 0.016 0.000 0.853 109 Q CB 2.050 30.787 28.738 -0.001 0.000 1.327 109 Q HN 0.400 nan 8.270 nan 0.000 0.449 110 I N 1.417 121.861 120.570 -0.209 0.000 2.328 110 I HA 0.051 4.220 4.170 -0.001 0.000 0.287 110 I C 1.166 177.184 176.117 -0.166 0.000 1.012 110 I CA 0.094 61.239 61.300 -0.258 0.000 1.195 110 I CB 1.290 39.073 38.000 -0.361 0.000 1.350 110 I HN 0.655 nan 8.210 nan 0.000 0.464 111 S N 4.365 119.989 115.700 -0.128 0.000 2.458 111 S HA 0.368 4.838 4.470 -0.001 0.000 0.223 111 S C 0.684 175.216 174.600 -0.114 0.000 1.019 111 S CA 0.068 58.208 58.200 -0.100 0.000 0.937 111 S CB 0.331 63.495 63.200 -0.060 0.000 0.788 111 S HN 0.634 nan 8.310 nan 0.000 0.511 112 A N 0.338 123.091 122.820 -0.113 0.000 2.488 112 A HA 0.816 5.135 4.320 -0.001 0.000 0.295 112 A C -0.907 176.595 177.584 -0.138 0.000 1.045 112 A CA -0.250 51.746 52.037 -0.069 0.000 0.703 112 A CB 1.310 20.364 19.000 0.090 0.000 1.271 112 A HN 0.929 nan 8.150 nan 0.000 0.400 113 A N 2.253 124.936 122.820 -0.227 0.000 2.353 113 A HA 0.781 5.100 4.320 -0.001 0.000 0.299 113 A C -0.956 176.504 177.584 -0.207 0.000 1.089 113 A CA -0.273 51.460 52.037 -0.506 0.000 0.736 113 A CB 0.688 18.887 19.000 -1.336 0.000 1.195 113 A HN 1.588 nan 8.150 nan 0.000 0.447 114 I N 1.787 122.357 120.570 -0.000 0.000 2.647 114 I HA 0.820 4.989 4.170 -0.001 0.000 0.295 114 I C -0.456 175.775 176.117 0.189 0.000 1.078 114 I CA -0.584 60.752 61.300 0.060 0.000 1.048 114 I CB 1.986 39.791 38.000 -0.324 0.000 1.239 114 I HN 0.881 nan 8.210 nan 0.000 0.421 115 A N 4.903 127.817 122.820 0.156 0.000 2.520 115 A HA 0.753 5.072 4.320 -0.001 0.000 0.298 115 A C -1.811 175.847 177.584 0.123 0.000 1.051 115 A CA -0.405 51.673 52.037 0.069 0.000 0.690 115 A CB 1.772 20.784 19.000 0.021 0.000 1.281 115 A HN 0.686 nan 8.150 nan 0.000 0.402 116 D N 0.328 120.701 120.400 -0.045 0.000 2.623 116 D HA 0.535 5.174 4.640 -0.001 0.000 0.241 116 D C -1.598 174.542 176.300 -0.266 0.000 1.241 116 D CA -0.288 53.661 54.000 -0.084 0.000 0.788 116 D CB 1.438 42.258 40.800 0.034 0.000 1.413 116 D HN 0.372 nan 8.370 nan 0.000 0.429 117 L N 2.206 123.213 121.223 -0.360 0.000 2.313 117 L HA 0.447 4.786 4.340 -0.001 0.000 0.273 117 L C -0.298 176.454 176.870 -0.196 0.000 1.028 117 L CA -0.502 54.147 54.840 -0.318 0.000 0.871 117 L CB 1.258 43.078 42.059 -0.398 0.000 1.242 117 L HN 0.203 nan 8.230 nan 0.000 0.434 118 S N 4.388 120.001 115.700 -0.145 0.000 2.545 118 S HA 0.356 4.825 4.470 -0.001 0.000 0.275 118 S C -2.238 172.264 174.600 -0.165 0.000 1.299 118 S CA -1.067 57.094 58.200 -0.065 0.000 1.048 118 S CB 0.764 63.998 63.200 0.056 0.000 0.938 118 S HN 0.331 nan 8.310 nan 0.000 0.496 119 P HA 0.095 nan 4.420 nan 0.000 0.271 119 P C 0.721 177.958 177.300 -0.105 0.000 1.218 119 P CA -0.369 62.635 63.100 -0.159 0.000 0.780 119 P CB 0.693 32.329 31.700 -0.107 0.000 0.901 120 V N -1.081 118.771 119.914 -0.104 0.000 3.660 120 V HA 0.177 4.297 4.120 -0.001 0.000 0.276 120 V C 0.874 177.057 176.094 0.148 0.000 1.317 120 V CA 0.125 62.438 62.300 0.021 0.000 1.097 120 V CB -1.675 30.169 31.823 0.036 0.000 0.863 120 V HN 0.442 nan 8.190 nan 0.000 0.438 121 H N 0.437 119.500 119.070 -0.012 0.000 2.629 121 H HA 0.353 4.909 4.556 -0.001 0.000 0.357 121 H C 1.008 176.339 175.328 0.004 0.000 1.121 121 H CA -0.234 55.813 56.048 -0.002 0.000 1.406 121 H CB 1.841 31.601 29.762 -0.003 0.000 1.456 121 H HN 0.149 nan 8.280 nan 0.000 0.579 122 L N 1.375 122.666 121.223 0.113 0.000 2.127 122 L HA -0.196 4.144 4.340 -0.001 0.000 0.211 122 L C 1.551 178.458 176.870 0.063 0.000 1.089 122 L CA 1.263 56.141 54.840 0.064 0.000 0.757 122 L CB -0.364 41.710 42.059 0.025 0.000 0.899 122 L HN 0.742 nan 8.230 nan 0.000 0.434 123 D N -0.644 119.803 120.400 0.079 0.000 2.325 123 D HA -0.049 4.590 4.640 -0.001 0.000 0.234 123 D C 0.769 177.110 176.300 0.067 0.000 1.122 123 D CA -0.228 53.811 54.000 0.064 0.000 0.850 123 D CB -0.072 40.763 40.800 0.058 0.000 0.921 123 D HN 0.164 nan 8.370 nan 0.000 0.513 124 R N -1.311 119.231 120.500 0.070 0.000 3.989 124 R HA -0.157 4.182 4.340 -0.001 0.000 0.377 124 R C -0.031 176.280 176.300 0.017 0.000 1.158 124 R CA 1.304 57.425 56.100 0.035 0.000 1.035 124 R CB -2.986 27.325 30.300 0.018 0.000 1.557 124 R HN 0.572 nan 8.270 nan 0.000 0.551 125 T N -1.544 113.040 114.554 0.049 0.000 2.918 125 T HA 0.670 5.020 4.350 -0.001 0.000 0.283 125 T C 0.713 175.291 174.700 -0.203 0.000 1.001 125 T CA -0.967 61.141 62.100 0.014 0.000 1.041 125 T CB 1.804 70.746 68.868 0.124 0.000 1.028 125 T HN 0.139 nan 8.240 nan 0.000 0.511 126 L N 1.565 122.697 121.223 -0.152 0.000 2.400 126 L HA 0.497 4.836 4.340 -0.001 0.000 0.264 126 L C -2.067 174.695 176.870 -0.180 0.000 1.061 126 L CA -2.777 51.906 54.840 -0.262 0.000 0.799 126 L CB 1.233 43.247 42.059 -0.074 0.000 1.240 126 L HN 0.498 nan 8.230 nan 0.000 0.461 127 P HA 0.033 nan 4.420 nan 0.000 0.272 127 P C 0.010 177.417 177.300 0.179 0.000 1.230 127 P CA -0.381 62.784 63.100 0.109 0.000 0.788 127 P CB 0.408 32.221 31.700 0.189 0.000 0.949 128 E N 0.943 121.237 120.200 0.157 0.000 2.085 128 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 128 E C 1.509 178.174 176.600 0.108 0.000 0.994 128 E CA 2.090 58.564 56.400 0.124 0.000 0.801 128 E CB -1.589 28.169 29.700 0.098 0.000 0.743 128 E HN 0.517 nan 8.360 nan 0.000 0.453 129 S N 0.150 115.914 115.700 0.108 0.000 2.399 129 S HA -0.156 4.313 4.470 -0.001 0.000 0.231 129 S C 2.073 176.647 174.600 -0.043 0.000 1.022 129 S CA 0.755 58.967 58.200 0.019 0.000 0.983 129 S CB -0.748 62.443 63.200 -0.016 0.000 0.803 129 S HN 0.228 nan 8.310 nan 0.000 0.480 130 Y N 2.778 123.065 120.300 -0.023 0.000 2.163 130 Y HA -0.001 4.549 4.550 -0.001 0.000 0.288 130 Y C 2.744 178.567 175.900 -0.129 0.000 1.136 130 Y CA 1.185 59.240 58.100 -0.074 0.000 1.147 130 Y CB -0.660 37.757 38.460 -0.071 0.000 0.987 130 Y HN 0.243 nan 8.280 nan 0.000 0.509 131 N N -0.171 118.597 118.700 0.113 0.000 2.043 131 N HA -0.174 4.566 4.740 -0.001 0.000 0.193 131 N C 1.927 177.446 175.510 0.016 0.000 1.037 131 N CA 1.853 54.954 53.050 0.085 0.000 0.851 131 N CB -0.672 37.916 38.487 0.168 0.000 1.027 131 N HN 0.271 nan 8.380 nan 0.000 0.422 132 S N 1.253 116.964 115.700 0.019 0.000 2.359 132 S HA -0.103 4.367 4.470 -0.001 0.000 0.224 132 S C 2.192 176.766 174.600 -0.044 0.000 1.035 132 S CA 1.287 59.489 58.200 0.002 0.000 1.018 132 S CB -0.484 62.717 63.200 0.001 0.000 0.876 132 S HN 0.513 nan 8.310 nan 0.000 0.448 133 A N 1.431 124.199 122.820 -0.087 0.000 1.902 133 A HA 0.039 4.358 4.320 -0.001 0.000 0.217 133 A C 2.183 179.686 177.584 -0.134 0.000 1.181 133 A CA 1.201 53.172 52.037 -0.110 0.000 0.623 133 A CB -0.678 18.229 19.000 -0.155 0.000 0.818 133 A HN 0.457 nan 8.150 nan 0.000 0.443 134 L N -0.644 120.423 121.223 -0.260 0.000 2.162 134 L HA -0.074 4.265 4.340 -0.001 0.000 0.205 134 L C 2.904 179.590 176.870 -0.307 0.000 1.086 134 L CA 1.574 56.145 54.840 -0.448 0.000 0.778 134 L CB -0.635 40.741 42.059 -1.138 0.000 0.928 134 L HN 0.602 nan 8.230 nan 0.000 0.446 135 T N -2.821 111.650 114.554 -0.138 0.000 2.995 135 T HA -0.104 4.245 4.350 -0.001 0.000 0.269 135 T C 1.986 176.742 174.700 0.093 0.000 1.091 135 T CA 1.094 63.291 62.100 0.162 0.000 1.128 135 T CB -0.260 68.759 68.868 0.252 0.000 0.891 135 T HN 0.391 nan 8.240 nan 0.000 0.492 136 S N 1.087 116.803 115.700 0.026 0.000 2.481 136 S HA 0.204 4.673 4.470 -0.001 0.000 0.231 136 S C 0.812 175.426 174.600 0.023 0.000 0.996 136 S CA -0.245 57.968 58.200 0.022 0.000 0.942 136 S CB -0.884 62.315 63.200 -0.001 0.000 0.768 136 S HN 0.592 nan 8.310 nan 0.000 0.520 137 L N 2.545 123.783 121.223 0.025 0.000 2.452 137 L HA 0.255 4.594 4.340 -0.001 0.000 0.267 137 L C 0.590 177.494 176.870 0.057 0.000 1.188 137 L CA -0.705 54.156 54.840 0.034 0.000 0.821 137 L CB 0.057 42.142 42.059 0.044 0.000 1.102 137 L HN 0.170 nan 8.230 nan 0.000 0.470 138 N N 0.289 119.009 118.700 0.034 0.000 2.415 138 N HA 0.039 4.778 4.740 -0.001 0.000 0.248 138 N C -0.230 175.310 175.510 0.050 0.000 1.271 138 N CA 0.023 53.092 53.050 0.031 0.000 0.913 138 N CB 0.465 38.953 38.487 0.002 0.000 1.129 138 N HN 0.543 nan 8.380 nan 0.000 0.444 139 T N 1.882 116.462 114.554 0.043 0.000 2.779 139 T HA 0.227 4.577 4.350 -0.001 0.000 0.296 139 T C 0.454 175.158 174.700 0.006 0.000 0.938 139 T CA -0.250 61.880 62.100 0.050 0.000 1.119 139 T CB -0.027 68.865 68.868 0.040 0.000 0.891 139 T HN 0.123 nan 8.240 nan 0.000 0.526 140 L N 4.571 125.804 121.223 0.016 0.000 2.275 140 L HA 0.393 4.732 4.340 -0.001 0.000 0.288 140 L C 0.274 177.054 176.870 -0.151 0.000 1.046 140 L CA -0.919 53.845 54.840 -0.127 0.000 0.805 140 L CB 0.649 42.601 42.059 -0.179 0.000 1.193 140 L HN 0.491 nan 8.230 nan 0.000 0.426 141 N N 3.831 122.395 118.700 -0.227 0.000 2.555 141 N HA 0.291 5.030 4.740 -0.001 0.000 0.244 141 N C -0.803 174.554 175.510 -0.254 0.000 1.114 141 N CA 0.056 53.017 53.050 -0.149 0.000 0.963 141 N CB 0.109 38.540 38.487 -0.095 0.000 1.276 141 N HN 0.263 nan 8.380 nan 0.000 0.510 142 F N 0.069 120.025 119.950 0.010 0.000 2.396 142 F HA 0.148 4.674 4.527 -0.001 0.000 0.343 142 F C 1.984 177.774 175.800 -0.017 0.000 1.104 142 F CA -0.535 57.464 58.000 -0.001 0.000 1.161 142 F CB 1.083 40.084 39.000 0.002 0.000 1.146 142 F HN 0.366 nan 8.300 nan 0.000 0.522 143 S N 1.215 117.006 115.700 0.152 0.000 2.387 143 S HA -0.086 4.384 4.470 -0.001 0.000 0.226 143 S C 0.589 175.216 174.600 0.046 0.000 1.026 143 S CA 0.592 58.833 58.200 0.068 0.000 0.972 143 S CB -0.217 63.006 63.200 0.038 0.000 0.814 143 S HN 0.722 nan 8.310 nan 0.000 0.477 144 Q N 2.574 122.400 119.800 0.044 0.000 2.815 144 Q HA 0.396 4.736 4.340 -0.001 0.000 0.329 144 Q C -2.722 173.218 176.000 -0.099 0.000 1.037 144 Q CA -2.098 53.682 55.803 -0.038 0.000 1.002 144 Q CB 1.119 29.817 28.738 -0.067 0.000 1.274 144 Q HN 0.470 nan 8.270 nan 0.000 0.452 145 P HA 0.129 nan 4.420 nan 0.000 0.272 145 P C -0.322 176.826 177.300 -0.254 0.000 1.240 145 P CA -0.151 62.861 63.100 -0.147 0.000 0.791 145 P CB 1.171 32.845 31.700 -0.044 0.000 0.978 146 R N -0.020 120.232 120.500 -0.414 0.000 2.803 146 R HA 0.374 4.713 4.340 -0.001 0.000 0.276 146 R C -0.095 176.019 176.300 -0.310 0.000 0.978 146 R CA -0.826 54.938 56.100 -0.562 0.000 0.939 146 R CB 1.736 31.248 30.300 -1.314 0.000 1.179 146 R HN 0.491 nan 8.270 nan 0.000 0.472 147 E N 1.937 122.037 120.200 -0.168 0.000 2.259 147 E HA 0.162 4.511 4.350 -0.001 0.000 0.281 147 E C -0.552 176.123 176.600 0.124 0.000 1.027 147 E CA -0.415 55.976 56.400 -0.014 0.000 0.838 147 E CB 0.827 30.512 29.700 -0.025 0.000 1.066 147 E HN 0.295 nan 8.360 nan 0.000 0.401 148 L N 6.472 127.766 121.223 0.119 0.000 2.456 148 L HA 0.187 4.526 4.340 -0.001 0.000 0.272 148 L C -1.631 175.186 176.870 -0.089 0.000 1.189 148 L CA -1.497 53.354 54.840 0.019 0.000 0.846 148 L CB -0.098 41.931 42.059 -0.049 0.000 1.111 148 L HN 0.491 nan 8.230 nan 0.000 0.475 149 P HA 0.054 nan 4.420 nan 0.000 0.273 149 P C -0.072 177.027 177.300 -0.334 0.000 1.250 149 P CA -0.338 62.579 63.100 -0.305 0.000 0.793 149 P CB 0.683 32.054 31.700 -0.548 0.000 1.011 150 E N -0.107 120.016 120.200 -0.130 0.000 2.347 150 E HA -0.062 4.287 4.350 -0.001 0.000 0.196 150 E C 1.293 177.902 176.600 0.015 0.000 1.008 150 E CA 0.654 57.038 56.400 -0.026 0.000 0.852 150 E CB -0.139 29.593 29.700 0.054 0.000 0.783 150 E HN 0.644 nan 8.360 nan 0.000 0.505 151 W N -0.119 121.177 121.300 -0.006 0.000 3.292 151 W HA 0.263 4.922 4.660 -0.001 0.000 0.263 151 W C 0.792 177.257 176.519 -0.089 0.000 1.318 151 W CA 0.322 57.633 57.345 -0.056 0.000 1.663 151 W CB -0.488 28.925 29.460 -0.078 0.000 1.114 151 W HN -0.123 nan 8.180 nan 0.000 0.706 152 G N 2.540 111.137 108.800 -0.338 0.000 3.327 152 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.240 152 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.240 152 G C 1.073 175.928 174.900 -0.074 0.000 1.222 152 G CA 0.087 45.039 45.100 -0.247 0.000 0.871 152 G HN 0.280 nan 8.290 nan 0.000 0.525 153 N N 1.073 119.719 118.700 -0.089 0.000 2.467 153 N HA -0.059 4.680 4.740 -0.001 0.000 0.184 153 N C 1.901 177.357 175.510 -0.090 0.000 1.106 153 N CA 0.347 53.368 53.050 -0.048 0.000 0.892 153 N CB -0.384 38.091 38.487 -0.020 0.000 0.969 153 N HN 0.581 nan 8.380 nan 0.000 0.454 154 I N -3.835 116.596 120.570 -0.233 0.000 3.001 154 I HA 0.166 4.335 4.170 -0.001 0.000 0.268 154 I C -0.199 175.738 176.117 -0.300 0.000 1.267 154 I CA 0.115 61.244 61.300 -0.285 0.000 1.472 154 I CB -0.435 37.324 38.000 -0.401 0.000 1.089 154 I HN -0.230 nan 8.210 nan 0.000 0.468 155 F N 1.858 121.805 119.950 -0.005 0.000 2.377 155 F HA 0.397 4.924 4.527 -0.001 0.000 0.328 155 F C 1.327 177.107 175.800 -0.034 0.000 1.094 155 F CA -0.890 57.097 58.000 -0.021 0.000 1.093 155 F CB 1.208 40.158 39.000 -0.082 0.000 1.214 155 F HN 0.001 nan 8.300 nan 0.000 0.518 156 S N 0.111 115.916 115.700 0.175 0.000 2.655 156 S HA 0.107 4.577 4.470 -0.001 0.000 0.265 156 S C 0.586 175.191 174.600 0.008 0.000 1.240 156 S CA -0.775 57.465 58.200 0.067 0.000 0.986 156 S CB 0.811 64.063 63.200 0.087 0.000 0.985 156 S HN 0.609 nan 8.310 nan 0.000 0.562 157 D N 0.014 120.327 120.400 -0.145 0.000 2.378 157 D HA 0.021 4.660 4.640 -0.001 0.000 0.222 157 D C 0.696 176.755 176.300 -0.402 0.000 0.980 157 D CA 0.953 54.763 54.000 -0.316 0.000 0.907 157 D CB -0.337 40.167 40.800 -0.495 0.000 0.899 157 D HN 0.619 nan 8.370 nan 0.000 0.527 158 F N 0.126 120.103 119.950 0.046 0.000 2.727 158 F HA 0.115 4.641 4.527 -0.001 0.000 0.302 158 F C 1.386 177.283 175.800 0.162 0.000 1.097 158 F CA -0.636 57.424 58.000 0.100 0.000 1.330 158 F CB 0.104 39.128 39.000 0.040 0.000 1.084 158 F HN -0.141 nan 8.300 nan 0.000 0.578 159 C N 2.487 121.902 119.300 0.190 0.000 2.634 159 C HA 0.234 4.693 4.460 -0.001 0.000 0.417 159 C C 0.386 175.471 174.990 0.157 0.000 1.334 159 C CA -0.457 58.640 59.018 0.132 0.000 1.829 159 C CB -1.131 26.604 27.740 -0.009 0.000 2.665 159 C HN 0.278 nan 8.230 nan 0.000 0.614 160 I N 6.514 127.187 120.570 0.173 0.000 2.389 160 I HA 0.422 4.591 4.170 -0.001 0.000 0.288 160 I C -0.595 175.597 176.117 0.125 0.000 0.999 160 I CA -0.209 61.174 61.300 0.139 0.000 1.129 160 I CB 1.265 39.359 38.000 0.158 0.000 1.288 160 I HN 0.536 nan 8.210 nan 0.000 0.444 161 F N 8.786 128.635 119.950 -0.168 0.000 2.659 161 F HA 0.659 5.185 4.527 -0.001 0.000 0.342 161 F C -0.838 174.800 175.800 -0.269 0.000 1.168 161 F CA -1.014 56.851 58.000 -0.225 0.000 1.003 161 F CB 1.186 40.043 39.000 -0.239 0.000 1.267 161 F HN 0.143 nan 8.300 nan 0.000 0.463 162 V N 3.210 122.943 119.914 -0.301 0.000 3.181 162 V HA 0.689 4.808 4.120 -0.001 0.000 0.308 162 V C -1.315 174.531 176.094 -0.414 0.000 1.214 162 V CA -1.276 60.745 62.300 -0.465 0.000 1.053 162 V CB 2.162 33.595 31.823 -0.649 0.000 1.069 162 V HN 0.742 nan 8.190 nan 0.000 0.441 163 R N 2.155 122.461 120.500 -0.324 0.000 2.272 163 R HA 0.575 4.914 4.340 -0.001 0.000 0.323 163 R C -2.792 173.416 176.300 -0.154 0.000 1.002 163 R CA -1.841 54.119 56.100 -0.234 0.000 0.900 163 R CB 1.520 31.704 30.300 -0.194 0.000 1.151 163 R HN 0.642 nan 8.270 nan 0.000 0.507 164 P HA 0.044 nan 4.420 nan 0.000 0.271 164 P C -0.151 177.140 177.300 -0.014 0.000 1.226 164 P CA 0.027 63.105 63.100 -0.037 0.000 0.765 164 P CB 1.583 33.248 31.700 -0.058 0.000 0.835 165 S N 0.975 116.692 115.700 0.027 0.000 2.441 165 S HA 0.064 4.534 4.470 -0.001 0.000 0.224 165 S C 0.842 175.458 174.600 0.025 0.000 1.043 165 S CA 0.177 58.386 58.200 0.015 0.000 0.948 165 S CB -0.355 62.855 63.200 0.016 0.000 0.810 165 S HN 0.536 nan 8.310 nan 0.000 0.504 166 S N 1.241 116.965 115.700 0.041 0.000 2.689 166 S HA 0.617 5.086 4.470 -0.001 0.000 0.306 166 S C -2.714 171.920 174.600 0.056 0.000 1.104 166 S CA -1.528 56.696 58.200 0.039 0.000 0.973 166 S CB 1.240 64.457 63.200 0.029 0.000 1.121 166 S HN -0.051 nan 8.310 nan 0.000 0.523 167 P HA 0.032 nan 4.420 nan 0.000 0.226 167 P C 1.148 178.483 177.300 0.059 0.000 1.153 167 P CA 0.678 63.816 63.100 0.064 0.000 0.777 167 P CB 0.085 31.813 31.700 0.048 0.000 0.794 168 E N 0.691 120.916 120.200 0.042 0.000 2.077 168 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 168 E C 1.689 178.319 176.600 0.050 0.000 0.989 168 E CA 1.065 57.482 56.400 0.028 0.000 0.800 168 E CB -0.157 29.545 29.700 0.004 0.000 0.746 168 E HN 0.267 nan 8.360 nan 0.000 0.452 169 E N 0.193 120.442 120.200 0.081 0.000 2.107 169 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 169 E C 2.043 178.799 176.600 0.261 0.000 0.982 169 E CA 0.775 57.278 56.400 0.172 0.000 0.809 169 E CB 0.029 29.860 29.700 0.218 0.000 0.756 169 E HN 0.354 nan 8.360 nan 0.000 0.459 170 E N 0.734 121.038 120.200 0.174 0.000 2.085 170 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 170 E C 2.019 178.749 176.600 0.217 0.000 0.994 170 E CA 1.103 57.612 56.400 0.182 0.000 0.801 170 E CB -0.082 29.700 29.700 0.137 0.000 0.743 170 E HN 0.194 nan 8.360 nan 0.000 0.453 171 A N 0.534 123.441 122.820 0.146 0.000 1.929 171 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 171 A C 2.086 179.730 177.584 0.100 0.000 1.176 171 A CA 1.003 53.102 52.037 0.103 0.000 0.628 171 A CB -0.327 18.706 19.000 0.055 0.000 0.816 171 A HN 0.136 nan 8.150 nan 0.000 0.444 172 M N -1.985 117.687 119.600 0.119 0.000 2.117 172 M HA -0.085 4.395 4.480 -0.001 0.000 0.262 172 M C 2.012 178.439 176.300 0.211 0.000 1.065 172 M CA 1.784 57.139 55.300 0.091 0.000 1.114 172 M CB -0.346 32.241 32.600 -0.022 0.000 1.361 172 M HN 0.571 nan 8.290 nan 0.000 0.408 173 F N 0.709 120.791 119.950 0.219 0.000 2.075 173 F HA -0.254 4.272 4.527 -0.002 0.000 0.297 173 F C 1.990 177.809 175.800 0.031 0.000 1.113 173 F CA 1.708 59.800 58.000 0.154 0.000 1.218 173 F CB -0.531 38.521 39.000 0.087 0.000 0.984 173 F HN 0.019 nan 8.300 nan 0.000 0.472 174 L N 0.683 121.955 121.223 0.082 0.000 2.043 174 L HA -0.060 4.279 4.340 -0.001 0.000 0.212 174 L C 2.418 179.205 176.870 -0.138 0.000 1.075 174 L CA 2.339 57.153 54.840 -0.043 0.000 0.752 174 L CB -1.472 40.630 42.059 0.072 0.000 0.891 174 L HN 0.239 nan 8.230 nan 0.000 0.432 175 G N -1.059 107.688 108.800 -0.089 0.000 2.418 175 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.217 175 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.217 175 G C 1.719 176.504 174.900 -0.192 0.000 1.158 175 G CA 0.803 45.838 45.100 -0.107 0.000 0.771 175 G HN 0.362 nan 8.290 nan 0.000 0.545 176 R N 0.381 120.718 120.500 -0.271 0.000 2.092 176 R HA 0.050 4.389 4.340 -0.001 0.000 0.231 176 R C 2.572 178.448 176.300 -0.705 0.000 1.119 176 R CA 1.237 57.059 56.100 -0.463 0.000 0.970 176 R CB -0.980 29.053 30.300 -0.445 0.000 0.864 176 R HN 0.212 nan 8.270 nan 0.000 0.440 177 V N 1.135 120.669 119.914 -0.633 0.000 2.332 177 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 177 V C 2.566 178.563 176.094 -0.162 0.000 1.055 177 V CA 2.269 64.333 62.300 -0.394 0.000 1.038 177 V CB -0.617 30.991 31.823 -0.358 0.000 0.651 177 V HN 0.406 nan 8.190 nan 0.000 0.450 178 R N 0.139 120.528 120.500 -0.186 0.000 2.096 178 R HA -0.198 4.142 4.340 -0.001 0.000 0.235 178 R C 2.221 178.464 176.300 -0.096 0.000 1.127 178 R CA 1.951 57.974 56.100 -0.127 0.000 0.968 178 R CB -0.211 30.023 30.300 -0.111 0.000 0.861 178 R HN 0.618 nan 8.270 nan 0.000 0.440 179 E N -0.335 119.795 120.200 -0.116 0.000 2.110 179 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 179 E C 1.809 178.477 176.600 0.113 0.000 0.988 179 E CA 1.162 57.534 56.400 -0.048 0.000 0.804 179 E CB -0.112 29.540 29.700 -0.080 0.000 0.745 179 E HN 0.271 nan 8.360 nan 0.000 0.458 180 F N 0.769 120.709 119.950 -0.016 0.000 2.102 180 F HA -0.146 4.380 4.527 -0.001 0.000 0.298 180 F C 2.148 177.958 175.800 0.017 0.000 1.105 180 F CA 0.930 58.963 58.000 0.055 0.000 1.239 180 F CB -0.877 38.244 39.000 0.202 0.000 0.991 180 F HN 0.030 nan 8.300 nan 0.000 0.474 181 L N -0.485 120.796 121.223 0.097 0.000 2.083 181 L HA -0.225 4.114 4.340 -0.001 0.000 0.209 181 L C 2.495 179.325 176.870 -0.066 0.000 1.083 181 L CA 1.149 55.911 54.840 -0.131 0.000 0.752 181 L CB -0.531 41.351 42.059 -0.294 0.000 0.899 181 L HN 0.212 nan 8.230 nan 0.000 0.433 182 Q N -0.923 118.827 119.800 -0.084 0.000 2.123 182 Q HA -0.133 4.207 4.340 -0.001 0.000 0.199 182 Q C 2.356 178.280 176.000 -0.127 0.000 0.966 182 Q CA 1.244 56.942 55.803 -0.175 0.000 0.845 182 Q CB -0.231 28.400 28.738 -0.178 0.000 0.907 182 Q HN 0.383 nan 8.270 nan 0.000 0.439 183 V N 0.793 120.673 119.914 -0.056 0.000 2.295 183 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 183 V C 2.230 178.259 176.094 -0.107 0.000 1.049 183 V CA 2.210 64.438 62.300 -0.120 0.000 1.024 183 V CB -0.710 31.049 31.823 -0.106 0.000 0.648 183 V HN 0.370 nan 8.190 nan 0.000 0.447 184 H N -0.457 118.597 119.070 -0.026 0.000 2.353 184 H HA -0.172 4.384 4.556 -0.001 0.000 0.300 184 H C 2.282 177.680 175.328 0.116 0.000 1.090 184 H CA 2.066 58.209 56.048 0.158 0.000 1.327 184 H CB -0.628 29.252 29.762 0.197 0.000 1.383 184 H HN 0.433 nan 8.280 nan 0.000 0.508 185 C N 0.369 119.668 119.300 -0.002 0.000 2.429 185 C HA -0.126 4.334 4.460 -0.001 0.000 0.277 185 C C 2.697 177.651 174.990 -0.060 0.000 1.262 185 C CA 1.139 60.130 59.018 -0.044 0.000 1.733 185 C CB -0.804 26.901 27.740 -0.059 0.000 2.010 185 C HN 0.669 nan 8.230 nan 0.000 0.483 186 Q N 0.484 120.223 119.800 -0.101 0.000 2.084 186 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 186 Q C 2.502 178.441 176.000 -0.101 0.000 0.978 186 Q CA 1.816 57.557 55.803 -0.102 0.000 0.844 186 Q CB -0.509 28.149 28.738 -0.134 0.000 0.898 186 Q HN 0.778 nan 8.270 nan 0.000 0.426 187 G N 0.855 109.573 108.800 -0.137 0.000 2.476 187 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.218 187 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.218 187 G C 1.492 176.389 174.900 -0.004 0.000 1.164 187 G CA 1.002 46.064 45.100 -0.063 0.000 0.768 187 G HN 0.442 nan 8.290 nan 0.000 0.560 188 A N 0.386 123.169 122.820 -0.062 0.000 1.930 188 A HA 0.150 4.469 4.320 -0.001 0.000 0.217 188 A C 2.390 179.867 177.584 -0.177 0.000 1.175 188 A CA 1.144 53.070 52.037 -0.185 0.000 0.627 188 A CB -0.276 18.607 19.000 -0.195 0.000 0.815 188 A HN 0.381 nan 8.150 nan 0.000 0.443 189 I N -0.409 120.103 120.570 -0.097 0.000 2.439 189 I HA -0.192 3.977 4.170 -0.001 0.000 0.251 189 I C 2.642 178.725 176.117 -0.057 0.000 1.139 189 I CA 0.982 62.237 61.300 -0.076 0.000 1.438 189 I CB -0.067 37.912 38.000 -0.035 0.000 1.085 189 I HN 0.329 nan 8.210 nan 0.000 0.427 190 A N 0.651 123.447 122.820 -0.040 0.000 2.169 190 A HA 0.402 4.721 4.320 -0.001 0.000 0.212 190 A C 1.344 178.937 177.584 0.017 0.000 1.153 190 A CA 0.362 52.392 52.037 -0.011 0.000 0.756 190 A CB -0.430 18.564 19.000 -0.011 0.000 0.813 190 A HN 0.275 nan 8.150 nan 0.000 0.471 191 A N 0.293 123.119 122.820 0.011 0.000 2.401 191 A HA 0.577 4.897 4.320 -0.001 0.000 0.259 191 A C 0.374 178.071 177.584 0.187 0.000 1.103 191 A CA -0.084 52.011 52.037 0.098 0.000 0.789 191 A CB 0.185 19.249 19.000 0.107 0.000 1.035 191 A HN 0.303 nan 8.150 nan 0.000 0.491 192 S N 2.402 118.212 115.700 0.184 0.000 2.638 192 S HA 0.642 5.112 4.470 -0.001 0.000 0.298 192 S C -2.641 171.995 174.600 0.060 0.000 1.111 192 S CA -1.039 57.252 58.200 0.151 0.000 1.027 192 S CB 1.088 64.325 63.200 0.062 0.000 1.064 192 S HN 0.615 nan 8.310 nan 0.000 0.525 193 P HA 0.152 nan 4.420 nan 0.000 0.268 193 P C -0.220 176.970 177.300 -0.183 0.000 1.205 193 P CA -0.415 62.469 63.100 -0.359 0.000 0.771 193 P CB 0.256 31.782 31.700 -0.290 0.000 0.858 194 V N 0.166 119.964 119.914 -0.194 0.000 3.336 194 V HA 0.644 4.764 4.120 -0.001 0.000 0.314 194 V C 0.435 176.471 176.094 -0.096 0.000 1.088 194 V CA -0.556 61.681 62.300 -0.104 0.000 1.033 194 V CB 1.017 32.793 31.823 -0.078 0.000 1.181 194 V HN 0.645 nan 8.190 nan 0.000 0.449 195 S N 0.420 116.081 115.700 -0.066 0.000 2.645 195 S HA 0.593 5.062 4.470 -0.001 0.000 0.266 195 S C 1.273 175.839 174.600 -0.056 0.000 1.258 195 S CA -0.006 58.160 58.200 -0.056 0.000 0.990 195 S CB 1.004 64.179 63.200 -0.042 0.000 0.967 195 S HN 1.792 nan 8.310 nan 0.000 0.556 196 A N 0.338 123.130 122.820 -0.047 0.000 1.933 196 A HA -0.050 4.269 4.320 -0.001 0.000 0.218 196 A C 2.159 179.721 177.584 -0.036 0.000 1.175 196 A CA 1.550 53.562 52.037 -0.041 0.000 0.628 196 A CB -1.113 17.867 19.000 -0.034 0.000 0.814 196 A HN 0.968 nan 8.150 nan 0.000 0.444 197 E N -0.348 119.831 120.200 -0.036 0.000 2.031 197 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 197 E C 2.302 178.879 176.600 -0.039 0.000 0.994 197 E CA 1.577 57.956 56.400 -0.035 0.000 0.800 197 E CB -0.150 29.529 29.700 -0.035 0.000 0.752 197 E HN 0.776 nan 8.360 nan 0.000 0.447 198 Q N 0.377 120.150 119.800 -0.046 0.000 2.124 198 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 198 Q C 2.193 178.170 176.000 -0.037 0.000 0.977 198 Q CA 1.253 57.026 55.803 -0.051 0.000 0.850 198 Q CB -0.185 28.520 28.738 -0.055 0.000 0.901 198 Q HN 0.106 nan 8.270 nan 0.000 0.429 199 K N 0.583 120.960 120.400 -0.039 0.000 2.063 199 K HA -0.226 4.093 4.320 -0.001 0.000 0.208 199 K C 2.059 178.651 176.600 -0.012 0.000 1.048 199 K CA 1.241 57.510 56.287 -0.031 0.000 0.928 199 K CB 0.158 32.630 32.500 -0.046 0.000 0.713 199 K HN 0.099 nan 8.250 nan 0.000 0.442 200 Q N 0.621 120.410 119.800 -0.018 0.000 2.124 200 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 200 Q C 2.024 178.021 176.000 -0.005 0.000 0.977 200 Q CA 1.696 57.491 55.803 -0.012 0.000 0.850 200 Q CB -0.208 28.518 28.738 -0.020 0.000 0.901 200 Q HN 0.589 nan 8.270 nan 0.000 0.429 201 Q N 0.206 120.000 119.800 -0.010 0.000 2.046 201 Q HA -0.104 4.236 4.340 -0.001 0.000 0.200 201 Q C 2.086 178.103 176.000 0.028 0.000 0.975 201 Q CA 1.000 56.800 55.803 -0.004 0.000 0.836 201 Q CB -0.097 28.622 28.738 -0.033 0.000 0.896 201 Q HN 0.335 nan 8.270 nan 0.000 0.428 202 I N 0.538 121.128 120.570 0.034 0.000 2.179 202 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 202 I C 2.304 178.469 176.117 0.080 0.000 1.088 202 I CA 0.671 62.013 61.300 0.069 0.000 1.357 202 I CB -0.263 37.774 38.000 0.062 0.000 1.051 202 I HN 0.301 nan 8.210 nan 0.000 0.409 203 L N 0.975 122.238 121.223 0.068 0.000 2.013 203 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 203 L C 2.582 179.521 176.870 0.114 0.000 1.073 203 L CA 2.239 57.133 54.840 0.091 0.000 0.753 203 L CB -0.782 41.314 42.059 0.061 0.000 0.890 203 L HN 0.241 nan 8.230 nan 0.000 0.432 204 A N -0.865 121.996 122.820 0.067 0.000 1.940 204 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 204 A C 2.341 179.995 177.584 0.116 0.000 1.176 204 A CA 1.685 53.756 52.037 0.057 0.000 0.631 204 A CB -1.524 17.482 19.000 0.011 0.000 0.814 204 A HN 0.535 nan 8.150 nan 0.000 0.446 205 G N -1.081 107.784 108.800 0.107 0.000 2.402 205 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.216 205 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.216 205 G C 1.620 176.612 174.900 0.154 0.000 1.162 205 G CA 0.938 46.108 45.100 0.115 0.000 0.777 205 G HN 0.626 nan 8.290 nan 0.000 0.539 206 Q N -0.797 119.101 119.800 0.163 0.000 2.084 206 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 206 Q C 2.336 178.501 176.000 0.276 0.000 0.978 206 Q CA 1.058 56.988 55.803 0.213 0.000 0.844 206 Q CB -0.313 28.552 28.738 0.212 0.000 0.898 206 Q HN 0.587 nan 8.270 nan 0.000 0.426 207 H N 1.183 120.336 119.070 0.138 0.000 2.319 207 H HA -0.129 4.426 4.556 -0.001 0.000 0.299 207 H C 1.802 177.190 175.328 0.099 0.000 1.092 207 H CA 1.532 57.647 56.048 0.111 0.000 1.302 207 H CB -0.059 29.744 29.762 0.069 0.000 1.373 207 H HN 0.311 nan 8.280 nan 0.000 0.497 208 N N -0.370 118.498 118.700 0.279 0.000 2.120 208 N HA -0.209 4.530 4.740 -0.001 0.000 0.188 208 N C 2.075 177.645 175.510 0.100 0.000 1.024 208 N CA 1.176 54.330 53.050 0.173 0.000 0.852 208 N CB -0.344 38.218 38.487 0.125 0.000 1.003 208 N HN 0.397 nan 8.380 nan 0.000 0.424 209 Y N 1.395 121.700 120.300 0.007 0.000 2.145 209 Y HA -0.187 4.362 4.550 -0.001 0.000 0.286 209 Y C 2.718 178.571 175.900 -0.078 0.000 1.145 209 Y CA 1.705 59.775 58.100 -0.050 0.000 1.148 209 Y CB -0.592 37.859 38.460 -0.014 0.000 0.981 209 Y HN 0.153 nan 8.280 nan 0.000 0.507 210 C N 0.124 119.526 119.300 0.170 0.000 2.446 210 C HA -0.164 4.295 4.460 -0.001 0.000 0.277 210 C C 2.941 177.831 174.990 -0.167 0.000 1.275 210 C CA 1.511 60.570 59.018 0.069 0.000 1.727 210 C CB -1.352 26.523 27.740 0.225 0.000 2.010 210 C HN 0.759 nan 8.230 nan 0.000 0.486 211 S N 1.256 116.858 115.700 -0.163 0.000 2.368 211 S HA -0.157 4.312 4.470 -0.001 0.000 0.225 211 S C 1.743 176.200 174.600 -0.239 0.000 1.030 211 S CA 1.025 59.122 58.200 -0.172 0.000 0.999 211 S CB -0.317 62.830 63.200 -0.089 0.000 0.844 211 S HN 0.545 nan 8.310 nan 0.000 0.459 212 K N 1.361 121.606 120.400 -0.258 0.000 2.057 212 K HA 0.001 4.320 4.320 -0.001 0.000 0.207 212 K C 2.369 178.620 176.600 -0.583 0.000 1.049 212 K CA 1.095 57.185 56.287 -0.328 0.000 0.931 212 K CB -0.527 31.853 32.500 -0.200 0.000 0.714 212 K HN 0.426 nan 8.250 nan 0.000 0.440 213 Q N 1.015 120.381 119.800 -0.723 0.000 2.084 213 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 213 Q C 2.228 177.728 176.000 -0.834 0.000 0.978 213 Q CA 1.323 56.498 55.803 -1.047 0.000 0.844 213 Q CB -0.171 27.428 28.738 -1.899 0.000 0.898 213 Q HN 0.461 nan 8.270 nan 0.000 0.426 214 Q N 0.523 120.002 119.800 -0.535 0.000 2.030 214 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 214 Q C 2.133 177.987 176.000 -0.244 0.000 0.986 214 Q CA 1.450 57.131 55.803 -0.203 0.000 0.843 214 Q CB -0.116 28.566 28.738 -0.093 0.000 0.904 214 Q HN 0.419 nan 8.270 nan 0.000 0.420 215 Q N -0.368 119.241 119.800 -0.319 0.000 2.234 215 Q HA -0.115 4.224 4.340 -0.001 0.000 0.206 215 Q C 1.091 176.838 176.000 -0.421 0.000 0.980 215 Q CA 1.045 56.661 55.803 -0.311 0.000 0.869 215 Q CB 0.234 28.793 28.738 -0.299 0.000 0.912 215 Q HN 0.367 nan 8.270 nan 0.000 0.436 216 N N -0.727 117.583 118.700 -0.651 0.000 2.211 216 N HA -0.027 4.713 4.740 -0.001 0.000 0.216 216 N C -0.489 174.673 175.510 -0.579 0.000 1.240 216 N CA -0.019 52.491 53.050 -0.900 0.000 0.895 216 N CB 0.651 37.825 38.487 -2.188 0.000 1.102 216 N HN 0.104 nan 8.380 nan 0.000 0.498 217 D N 2.016 122.180 120.400 -0.393 0.000 2.488 217 D HA 0.000 4.639 4.640 -0.001 0.000 0.238 217 D C 0.724 177.032 176.300 0.012 0.000 1.138 217 D CA 0.552 54.515 54.000 -0.062 0.000 0.873 217 D CB 1.066 41.938 40.800 0.120 0.000 1.183 217 D HN 0.002 nan 8.370 nan 0.000 0.458 218 K N 1.199 121.649 120.400 0.083 0.000 2.426 218 K HA -0.035 4.284 4.320 -0.001 0.000 0.193 218 K C 1.777 178.422 176.600 0.076 0.000 1.028 218 K CA 0.545 56.878 56.287 0.076 0.000 1.047 218 K CB 0.194 32.755 32.500 0.101 0.000 0.821 218 K HN 0.554 nan 8.250 nan 0.000 0.513 219 T N -1.040 113.572 114.554 0.098 0.000 2.962 219 T HA -0.126 4.223 4.350 -0.001 0.000 0.270 219 T C 1.852 176.605 174.700 0.089 0.000 1.088 219 T CA 0.508 62.662 62.100 0.090 0.000 1.127 219 T CB -0.045 68.883 68.868 0.100 0.000 0.883 219 T HN 0.153 nan 8.240 nan 0.000 0.493 220 R N 0.836 121.395 120.500 0.098 0.000 2.133 220 R HA -0.206 4.133 4.340 -0.001 0.000 0.245 220 R C 2.691 179.033 176.300 0.071 0.000 1.137 220 R CA 1.960 58.118 56.100 0.097 0.000 0.947 220 R CB -0.265 30.076 30.300 0.068 0.000 0.865 220 R HN 0.308 nan 8.270 nan 0.000 0.437 221 R N -0.421 120.106 120.500 0.045 0.000 2.091 221 R HA -0.096 4.244 4.340 -0.001 0.000 0.238 221 R C 2.200 178.505 176.300 0.008 0.000 1.136 221 R CA 1.640 57.755 56.100 0.025 0.000 0.959 221 R CB -0.324 29.987 30.300 0.019 0.000 0.856 221 R HN 0.140 nan 8.270 nan 0.000 0.437 222 V N 0.690 120.608 119.914 0.007 0.000 2.343 222 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 222 V C 2.177 178.239 176.094 -0.053 0.000 1.051 222 V CA 1.773 64.056 62.300 -0.027 0.000 1.036 222 V CB -0.462 31.352 31.823 -0.015 0.000 0.654 222 V HN 0.293 nan 8.190 nan 0.000 0.451 223 L N -0.421 120.809 121.223 0.012 0.000 2.056 223 L HA -0.166 4.173 4.340 -0.001 0.000 0.207 223 L C 2.574 179.482 176.870 0.063 0.000 1.078 223 L CA 1.576 56.455 54.840 0.065 0.000 0.749 223 L CB -0.701 41.484 42.059 0.210 0.000 0.901 223 L HN 0.363 nan 8.230 nan 0.000 0.433 224 E N 0.423 120.665 120.200 0.070 0.000 2.085 224 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 224 E C 2.159 178.743 176.600 -0.026 0.000 0.994 224 E CA 1.241 57.676 56.400 0.058 0.000 0.801 224 E CB -0.020 29.710 29.700 0.050 0.000 0.743 224 E HN 0.408 nan 8.360 nan 0.000 0.453 225 K N -0.015 120.340 120.400 -0.074 0.000 2.211 225 K HA -0.044 4.276 4.320 -0.001 0.000 0.203 225 K C 1.986 178.445 176.600 -0.234 0.000 1.050 225 K CA 0.877 57.092 56.287 -0.120 0.000 0.945 225 K CB 0.081 32.520 32.500 -0.102 0.000 0.732 225 K HN 0.051 nan 8.250 nan 0.000 0.451 226 A N -0.201 122.395 122.820 -0.373 0.000 1.943 226 A HA 0.069 4.388 4.320 -0.001 0.000 0.213 226 A C 1.346 178.322 177.584 -1.013 0.000 1.181 226 A CA 0.819 52.387 52.037 -0.782 0.000 0.653 226 A CB 0.035 18.385 19.000 -1.083 0.000 0.833 226 A HN 0.245 nan 8.150 nan 0.000 0.451 227 F N -1.785 117.987 119.950 -0.297 0.000 2.915 227 F HA 0.447 4.973 4.527 -0.001 0.000 0.347 227 F C 1.022 176.739 175.800 -0.139 0.000 1.104 227 F CA 0.380 58.147 58.000 -0.390 0.000 1.126 227 F CB 1.053 39.451 39.000 -1.004 0.000 1.145 227 F HN 0.456 nan 8.300 nan 0.000 0.541 228 G N 0.554 109.404 108.800 0.085 0.000 2.612 228 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.686 228 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.686 228 G C 0.240 175.246 174.900 0.177 0.000 1.274 228 G CA -0.607 44.562 45.100 0.115 0.000 0.849 228 G HN -0.161 nan 8.290 nan 0.000 0.595 229 V N 0.257 120.249 119.914 0.131 0.000 2.358 229 V HA -0.074 4.045 4.120 -0.001 0.000 0.246 229 V C 2.547 178.731 176.094 0.150 0.000 1.047 229 V CA 2.913 65.287 62.300 0.122 0.000 1.035 229 V CB -0.593 31.275 31.823 0.075 0.000 0.658 229 V HN 0.747 nan 8.190 nan 0.000 0.452 230 D N -1.545 118.948 120.400 0.155 0.000 2.123 230 D HA -0.161 4.478 4.640 -0.001 0.000 0.200 230 D C 1.665 178.068 176.300 0.172 0.000 0.976 230 D CA 0.941 55.020 54.000 0.131 0.000 0.831 230 D CB -0.257 40.603 40.800 0.100 0.000 0.974 230 D HN 0.578 nan 8.370 nan 0.000 0.469 231 W N 1.815 123.151 121.300 0.060 0.000 2.335 231 W HA -0.213 4.446 4.660 -0.001 0.000 0.311 231 W C 2.358 178.936 176.519 0.098 0.000 1.213 231 W CA 2.379 59.760 57.345 0.059 0.000 1.274 231 W CB -0.172 29.325 29.460 0.061 0.000 1.148 231 W HN -0.031 nan 8.180 nan 0.000 0.498 232 A N 0.041 123.184 122.820 0.538 0.000 1.877 232 A HA -0.279 4.041 4.320 -0.001 0.000 0.216 232 A C 1.763 179.468 177.584 0.202 0.000 1.186 232 A CA 2.184 54.459 52.037 0.397 0.000 0.620 232 A CB -1.160 18.020 19.000 0.299 0.000 0.822 232 A HN 0.419 nan 8.150 nan 0.000 0.443 233 E N 0.822 121.101 120.200 0.132 0.000 2.085 233 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 233 E C 1.913 178.522 176.600 0.014 0.000 0.994 233 E CA 1.808 58.248 56.400 0.066 0.000 0.801 233 E CB -0.453 29.275 29.700 0.047 0.000 0.743 233 E HN 0.662 nan 8.360 nan 0.000 0.453 234 N N -1.038 117.638 118.700 -0.041 0.000 2.188 234 N HA -0.209 4.531 4.740 -0.001 0.000 0.184 234 N C 1.850 177.251 175.510 -0.182 0.000 1.018 234 N CA 1.245 54.215 53.050 -0.133 0.000 0.858 234 N CB -0.261 38.097 38.487 -0.214 0.000 0.989 234 N HN 0.322 nan 8.380 nan 0.000 0.426 235 Y N 1.095 121.183 120.300 -0.353 0.000 2.200 235 Y HA -0.050 4.499 4.550 -0.001 0.000 0.290 235 Y C 2.549 178.365 175.900 -0.140 0.000 1.137 235 Y CA 1.352 59.244 58.100 -0.347 0.000 1.163 235 Y CB -0.083 38.125 38.460 -0.420 0.000 0.988 235 Y HN 0.019 nan 8.280 nan 0.000 0.518 236 M N -0.461 119.203 119.600 0.106 0.000 2.117 236 M HA -0.167 4.313 4.480 -0.001 0.000 0.262 236 M C 2.130 178.452 176.300 0.036 0.000 1.065 236 M CA 2.249 57.615 55.300 0.111 0.000 1.114 236 M CB -1.665 31.024 32.600 0.149 0.000 1.361 236 M HN 0.455 nan 8.290 nan 0.000 0.408 237 T N -3.931 110.610 114.554 -0.022 0.000 3.065 237 T HA 0.034 4.384 4.350 -0.001 0.000 0.252 237 T C 1.499 176.139 174.700 -0.100 0.000 1.099 237 T CA 1.223 63.301 62.100 -0.036 0.000 1.063 237 T CB -0.405 68.440 68.868 -0.038 0.000 0.948 237 T HN 0.472 nan 8.240 nan 0.000 0.506 238 T N -1.972 112.478 114.554 -0.173 0.000 2.958 238 T HA 0.356 4.705 4.350 -0.001 0.000 0.256 238 T C 1.490 176.016 174.700 -0.290 0.000 0.983 238 T CA 0.131 62.109 62.100 -0.203 0.000 0.924 238 T CB 0.142 68.898 68.868 -0.187 0.000 1.136 238 T HN 0.173 nan 8.240 nan 0.000 0.506 239 V N 0.530 120.188 119.914 -0.427 0.000 2.854 239 V HA 0.406 4.526 4.120 -0.001 0.000 0.236 239 V C 2.349 178.167 176.094 -0.459 0.000 1.157 239 V CA 0.308 62.266 62.300 -0.569 0.000 1.187 239 V CB -0.075 31.143 31.823 -1.009 0.000 0.949 239 V HN 0.298 nan 8.190 nan 0.000 0.488 240 L N -1.322 119.645 121.223 -0.427 0.000 2.145 240 L HA 0.160 4.499 4.340 -0.001 0.000 0.201 240 L C 0.680 177.217 176.870 -0.555 0.000 1.075 240 L CA 1.516 56.088 54.840 -0.446 0.000 0.773 240 L CB 0.114 41.834 42.059 -0.566 0.000 0.936 240 L HN 0.317 nan 8.230 nan 0.000 0.451 241 F N 0.138 120.148 119.950 0.100 0.000 2.566 241 F HA 0.157 4.683 4.527 -0.001 0.000 0.347 241 F C -0.176 175.611 175.800 -0.022 0.000 1.515 241 F CA -1.823 56.278 58.000 0.168 0.000 1.103 241 F CB 0.024 39.110 39.000 0.143 0.000 1.385 241 F HN -0.002 nan 8.300 nan 0.000 0.560 242 D N 1.141 121.487 120.400 -0.090 0.000 2.424 242 D HA 0.044 4.683 4.640 -0.001 0.000 0.244 242 D C 0.255 176.478 176.300 -0.128 0.000 1.134 242 D CA -0.057 53.856 54.000 -0.144 0.000 0.881 242 D CB 1.379 42.049 40.800 -0.217 0.000 1.191 242 D HN 0.259 nan 8.370 nan 0.000 0.445 243 L N 3.021 124.193 121.223 -0.086 0.000 2.455 243 L HA 0.034 4.374 4.340 -0.001 0.000 0.272 243 L C -0.686 176.169 176.870 -0.024 0.000 1.174 243 L CA -1.380 53.417 54.840 -0.071 0.000 0.869 243 L CB 0.303 42.302 42.059 -0.100 0.000 1.130 243 L HN 0.296 nan 8.230 nan 0.000 0.474 244 P HA -0.171 nan 4.420 nan 0.000 0.218 244 P C 0.144 177.472 177.300 0.047 0.000 1.154 244 P CA 1.513 64.647 63.100 0.057 0.000 0.872 244 P CB 0.347 32.122 31.700 0.125 0.000 0.790 245 E N 0.000 120.238 120.200 0.064 0.000 2.725 245 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 245 E CA 0.000 56.426 56.400 0.043 0.000 0.976 245 E CB 0.000 29.725 29.700 0.042 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440