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 3g5a_1_A DATA FIRST_RESID -3 DATA SEQUENCE GAMVMRLGDA AELCYNLTSS YLQIAAESDS IIAQTQRAIN TTKSILINET DATA SEQUENCE FPKWSPLNGE ISFSYNGGKD CQVLLLLYLS CLWEYYIVKL SXXXXXXXXX DATA SEQUENCE XXXLTKLPTV FIDHDDTFKT LENFIEETSL RYSLSLYESD RDKCETMAEA DATA SEQUENCE FETFLQVFPE TKAIVIGIRH TDPFGEHLKP IQKTDANWPD FYRLQPLLHW DATA SEQUENCE NLANIWSFLL YSNEPICELY RYGFTSLGNV EETLPNPHLR KDKNSTPLKL DATA SEQUENCE NFEWEIENRY KHNEVTKAEP IPIADEDLVK IENLHEDYYP GWYLVDDKLE DATA SEQUENCE RAGRIKKK 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.883 174.900 -0.029 0.000 0.946 -3 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 -2 A N -0.882 121.924 122.820 -0.023 0.000 2.123 -2 A HA 0.510 4.829 4.320 -0.000 0.000 0.214 -2 A C 1.100 178.669 177.584 -0.024 0.000 1.152 -2 A CA 0.995 53.020 52.037 -0.021 0.000 0.728 -2 A CB -0.277 18.714 19.000 -0.015 0.000 0.814 -2 A HN 0.487 nan 8.150 nan 0.000 0.464 -1 M N -0.759 118.824 119.600 -0.028 0.000 2.591 -1 M HA 0.361 4.841 4.480 -0.000 0.000 0.306 -1 M C -0.552 175.722 176.300 -0.044 0.000 1.190 -1 M CA -0.669 54.612 55.300 -0.031 0.000 0.889 -1 M CB 2.071 34.657 32.600 -0.024 0.000 1.728 -1 M HN -0.088 nan 8.290 nan 0.000 0.458 0 V N 3.222 123.106 119.914 -0.050 0.000 2.740 0 V HA 0.133 4.253 4.120 -0.000 0.000 0.303 0 V C 0.372 176.431 176.094 -0.058 0.000 1.054 0 V CA 0.049 62.309 62.300 -0.067 0.000 1.106 0 V CB 0.847 32.625 31.823 -0.075 0.000 0.957 0 V HN 0.824 nan 8.190 nan 0.000 0.486 1 M N 6.224 125.782 119.600 -0.070 0.000 2.248 1 M HA 0.117 4.597 4.480 -0.000 0.000 0.343 1 M C 0.587 176.867 176.300 -0.034 0.000 1.243 1 M CA 0.720 55.988 55.300 -0.052 0.000 1.025 1 M CB 0.054 32.616 32.600 -0.062 0.000 1.759 1 M HN 0.634 nan 8.290 nan 0.000 0.452 2 R N 1.263 121.754 120.500 -0.015 0.000 2.679 2 R HA 0.069 4.409 4.340 -0.000 0.000 0.269 2 R C 1.149 177.457 176.300 0.014 0.000 1.076 2 R CA -0.725 55.376 56.100 0.001 0.000 1.160 2 R CB 0.352 30.661 30.300 0.014 0.000 1.054 2 R HN 0.586 nan 8.270 nan 0.000 0.507 3 L N 2.132 123.371 121.223 0.026 0.000 2.043 3 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 3 L C 1.993 178.909 176.870 0.077 0.000 1.075 3 L CA 2.494 57.361 54.840 0.045 0.000 0.752 3 L CB -0.994 41.091 42.059 0.043 0.000 0.891 3 L HN 0.902 nan 8.230 nan 0.000 0.432 4 G N -1.236 107.629 108.800 0.107 0.000 2.440 4 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.218 4 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.218 4 G C 1.293 176.222 174.900 0.049 0.000 1.154 4 G CA 0.884 46.106 45.100 0.202 0.000 0.767 4 G HN 0.467 nan 8.290 nan 0.000 0.552 5 D N 1.193 121.594 120.400 0.001 0.000 2.084 5 D HA -0.092 4.548 4.640 -0.000 0.000 0.194 5 D C 2.903 179.144 176.300 -0.099 0.000 0.990 5 D CA 1.353 55.311 54.000 -0.070 0.000 0.826 5 D CB -0.561 40.216 40.800 -0.038 0.000 0.971 5 D HN 0.299 nan 8.370 nan 0.000 0.453 6 A N 1.530 124.329 122.820 -0.035 0.000 1.873 6 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 6 A C 2.389 179.952 177.584 -0.036 0.000 1.193 6 A CA 2.820 54.857 52.037 0.001 0.000 0.629 6 A CB -0.893 18.155 19.000 0.079 0.000 0.826 6 A HN 0.268 nan 8.150 nan 0.000 0.447 7 A N -0.742 122.064 122.820 -0.023 0.000 1.902 7 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 7 A C 2.065 179.499 177.584 -0.250 0.000 1.181 7 A CA 1.870 53.915 52.037 0.012 0.000 0.623 7 A CB -0.580 18.565 19.000 0.241 0.000 0.818 7 A HN 0.689 nan 8.150 nan 0.000 0.443 8 E N -0.573 119.181 120.200 -0.743 0.000 2.077 8 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 8 E C 1.938 178.244 176.600 -0.491 0.000 0.989 8 E CA 1.348 56.969 56.400 -1.298 0.000 0.800 8 E CB -0.209 28.574 29.700 -1.527 0.000 0.746 8 E HN 0.456 nan 8.360 nan 0.000 0.452 9 L N 0.970 122.031 121.223 -0.271 0.000 2.013 9 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 9 L C 2.319 179.109 176.870 -0.134 0.000 1.073 9 L CA 1.937 56.705 54.840 -0.120 0.000 0.753 9 L CB -0.927 41.104 42.059 -0.046 0.000 0.890 9 L HN 0.293 nan 8.230 nan 0.000 0.432 10 C N -1.315 117.937 119.300 -0.080 0.000 2.425 10 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 10 C C 2.570 177.580 174.990 0.032 0.000 1.280 10 C CA 0.792 59.801 59.018 -0.015 0.000 1.744 10 C CB -1.298 26.459 27.740 0.028 0.000 1.989 10 C HN 0.737 nan 8.230 nan 0.000 0.491 11 Y N 2.665 122.911 120.300 -0.089 0.000 2.163 11 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 11 Y C 2.293 178.189 175.900 -0.007 0.000 1.136 11 Y CA 1.867 59.965 58.100 -0.003 0.000 1.147 11 Y CB -0.538 37.921 38.460 -0.001 0.000 0.987 11 Y HN 0.288 nan 8.280 nan 0.000 0.509 12 N N 0.661 119.305 118.700 -0.094 0.000 2.142 12 N HA -0.140 4.599 4.740 -0.000 0.000 0.186 12 N C 1.835 177.169 175.510 -0.295 0.000 1.023 12 N CA 1.820 54.798 53.050 -0.121 0.000 0.852 12 N CB -0.676 37.837 38.487 0.043 0.000 0.998 12 N HN 0.570 nan 8.380 nan 0.000 0.424 13 L N -0.743 120.135 121.223 -0.575 0.000 2.141 13 L HA 0.105 4.445 4.340 -0.000 0.000 0.209 13 L C 1.941 178.798 176.870 -0.021 0.000 1.094 13 L CA 1.489 55.919 54.840 -0.683 0.000 0.763 13 L CB -1.375 40.224 42.059 -0.767 0.000 0.908 13 L HN -0.118 nan 8.230 nan 0.000 0.437 14 T N -0.277 114.312 114.554 0.058 0.000 2.737 14 T HA -0.093 4.256 4.350 -0.000 0.000 0.265 14 T C 2.017 176.794 174.700 0.128 0.000 1.038 14 T CA 1.597 63.850 62.100 0.254 0.000 1.144 14 T CB -0.364 68.626 68.868 0.204 0.000 0.866 14 T HN 0.475 nan 8.240 nan 0.000 0.434 15 S N 1.371 117.008 115.700 -0.106 0.000 2.370 15 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 15 S C 2.362 176.997 174.600 0.058 0.000 1.033 15 S CA 1.332 59.465 58.200 -0.112 0.000 1.011 15 S CB -0.601 62.414 63.200 -0.308 0.000 0.852 15 S HN 0.489 nan 8.310 nan 0.000 0.457 16 S N 0.143 115.923 115.700 0.134 0.000 2.353 16 S HA -0.194 4.276 4.470 -0.000 0.000 0.222 16 S C 1.661 176.394 174.600 0.222 0.000 1.035 16 S CA 1.476 59.835 58.200 0.265 0.000 1.025 16 S CB -0.642 62.845 63.200 0.478 0.000 0.902 16 S HN 0.594 nan 8.310 nan 0.000 0.440 17 Y N 1.738 122.107 120.300 0.115 0.000 2.081 17 Y HA -0.158 4.392 4.550 -0.000 0.000 0.280 17 Y C 2.071 177.948 175.900 -0.038 0.000 1.163 17 Y CA 2.070 60.097 58.100 -0.122 0.000 1.135 17 Y CB -0.387 38.136 38.460 0.104 0.000 0.970 17 Y HN 0.257 nan 8.280 nan 0.000 0.498 18 L N -0.203 121.162 121.223 0.238 0.000 2.187 18 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 18 L C 2.128 179.012 176.870 0.023 0.000 1.100 18 L CA 1.426 56.346 54.840 0.132 0.000 0.765 18 L CB -0.459 41.669 42.059 0.114 0.000 0.904 18 L HN 0.369 nan 8.230 nan 0.000 0.437 19 Q N -0.334 119.477 119.800 0.019 0.000 2.432 19 Q HA 0.093 4.433 4.340 -0.000 0.000 0.205 19 Q C 0.442 176.416 176.000 -0.043 0.000 0.945 19 Q CA -0.007 55.800 55.803 0.007 0.000 0.924 19 Q CB 0.225 28.995 28.738 0.053 0.000 1.016 19 Q HN 0.464 nan 8.270 nan 0.000 0.503 20 I N 1.731 122.221 120.570 -0.134 0.000 2.741 20 I HA -0.098 4.072 4.170 -0.000 0.000 0.288 20 I C 0.246 176.235 176.117 -0.214 0.000 1.192 20 I CA -0.356 60.812 61.300 -0.220 0.000 1.426 20 I CB 0.475 38.184 38.000 -0.484 0.000 1.367 20 I HN 0.053 nan 8.210 nan 0.000 0.563 21 A N 6.598 129.308 122.820 -0.183 0.000 2.410 21 A HA 0.638 4.958 4.320 -0.000 0.000 0.292 21 A C 0.197 177.636 177.584 -0.240 0.000 1.232 21 A CA -0.187 51.752 52.037 -0.163 0.000 0.893 21 A CB -0.142 18.792 19.000 -0.110 0.000 1.131 21 A HN 0.832 nan 8.150 nan 0.000 0.530 22 A N 3.232 125.925 122.820 -0.212 0.000 2.386 22 A HA 0.690 5.010 4.320 -0.000 0.000 0.311 22 A C -0.141 177.353 177.584 -0.149 0.000 1.068 22 A CA -0.761 51.141 52.037 -0.226 0.000 0.743 22 A CB 0.713 19.568 19.000 -0.240 0.000 1.258 22 A HN 0.733 nan 8.150 nan 0.000 0.429 23 E N 1.070 121.188 120.200 -0.137 0.000 2.398 23 E HA 0.065 4.415 4.350 -0.000 0.000 0.263 23 E C 1.287 177.838 176.600 -0.081 0.000 1.046 23 E CA 0.688 57.030 56.400 -0.097 0.000 0.908 23 E CB 0.708 30.355 29.700 -0.088 0.000 0.963 23 E HN 0.763 nan 8.360 nan 0.000 0.431 24 S N 0.828 116.490 115.700 -0.064 0.000 2.500 24 S HA -0.160 4.310 4.470 -0.000 0.000 0.239 24 S C 0.760 175.330 174.600 -0.049 0.000 0.989 24 S CA 1.141 59.309 58.200 -0.054 0.000 0.951 24 S CB -0.089 63.084 63.200 -0.045 0.000 0.759 24 S HN 0.516 nan 8.310 nan 0.000 0.523 25 D N 1.625 121.995 120.400 -0.050 0.000 2.388 25 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 25 D C 0.469 176.743 176.300 -0.043 0.000 1.133 25 D CA -0.072 53.903 54.000 -0.042 0.000 0.831 25 D CB -0.215 40.561 40.800 -0.039 0.000 0.962 25 D HN 0.455 nan 8.370 nan 0.000 0.502 26 S N -0.773 114.896 115.700 -0.051 0.000 2.654 26 S HA 0.419 4.889 4.470 -0.000 0.000 0.283 26 S C 1.391 175.980 174.600 -0.018 0.000 1.180 26 S CA -0.851 57.319 58.200 -0.050 0.000 1.021 26 S CB 1.282 64.430 63.200 -0.086 0.000 1.018 26 S HN 0.016 nan 8.310 nan 0.000 0.532 27 I N 0.974 121.554 120.570 0.016 0.000 2.208 27 I HA -0.180 3.989 4.170 -0.000 0.000 0.245 27 I C 2.120 178.299 176.117 0.102 0.000 1.097 27 I CA 1.410 62.761 61.300 0.086 0.000 1.363 27 I CB -0.467 37.648 38.000 0.191 0.000 1.051 27 I HN 0.662 nan 8.210 nan 0.000 0.413 28 I N 0.771 121.387 120.570 0.076 0.000 2.226 28 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 28 I C 2.804 178.942 176.117 0.035 0.000 1.100 28 I CA 1.432 62.776 61.300 0.072 0.000 1.374 28 I CB -0.490 37.413 38.000 -0.161 0.000 1.057 28 I HN 0.200 nan 8.210 nan 0.000 0.413 29 A N -0.128 122.669 122.820 -0.038 0.000 1.902 29 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 29 A C 2.321 179.884 177.584 -0.037 0.000 1.181 29 A CA 1.840 53.849 52.037 -0.046 0.000 0.623 29 A CB -0.718 18.243 19.000 -0.065 0.000 0.818 29 A HN 0.504 nan 8.150 nan 0.000 0.443 30 Q N -0.862 118.914 119.800 -0.040 0.000 2.084 30 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 30 Q C 2.028 177.936 176.000 -0.155 0.000 0.978 30 Q CA 2.041 57.797 55.803 -0.079 0.000 0.844 30 Q CB -0.225 28.477 28.738 -0.059 0.000 0.898 30 Q HN 0.661 nan 8.270 nan 0.000 0.426 31 T N 0.798 115.284 114.554 -0.114 0.000 2.788 31 T HA -0.168 4.181 4.350 -0.000 0.000 0.268 31 T C 1.668 176.233 174.700 -0.224 0.000 1.044 31 T CA 1.426 63.363 62.100 -0.271 0.000 1.139 31 T CB -0.151 68.707 68.868 -0.015 0.000 0.867 31 T HN 0.392 nan 8.240 nan 0.000 0.454 32 Q N 0.673 120.502 119.800 0.049 0.000 2.096 32 Q HA -0.067 4.272 4.340 -0.000 0.000 0.204 32 Q C 2.647 178.617 176.000 -0.049 0.000 0.982 32 Q CA 1.240 57.084 55.803 0.068 0.000 0.850 32 Q CB -0.182 28.605 28.738 0.080 0.000 0.901 32 Q HN 0.465 nan 8.270 nan 0.000 0.422 33 R N 0.175 120.621 120.500 -0.091 0.000 2.081 33 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 33 R C 2.283 178.489 176.300 -0.157 0.000 1.131 33 R CA 1.198 57.233 56.100 -0.109 0.000 0.960 33 R CB -0.389 29.849 30.300 -0.104 0.000 0.856 33 R HN 0.220 nan 8.270 nan 0.000 0.436 34 A N 1.311 123.953 122.820 -0.296 0.000 1.898 34 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 34 A C 2.161 179.694 177.584 -0.085 0.000 1.181 34 A CA 1.064 52.867 52.037 -0.391 0.000 0.620 34 A CB -0.431 17.782 19.000 -1.310 0.000 0.819 34 A HN 0.158 nan 8.150 nan 0.000 0.442 35 I N 0.181 120.665 120.570 -0.144 0.000 2.127 35 I HA -0.310 3.859 4.170 -0.000 0.000 0.241 35 I C 2.188 178.365 176.117 0.101 0.000 1.075 35 I CA 1.448 62.815 61.300 0.112 0.000 1.334 35 I CB -0.535 37.450 38.000 -0.026 0.000 1.040 35 I HN 0.299 nan 8.210 nan 0.000 0.405 36 N N 0.373 119.089 118.700 0.026 0.000 2.166 36 N HA -0.139 4.600 4.740 -0.000 0.000 0.186 36 N C 1.858 177.370 175.510 0.004 0.000 1.019 36 N CA 1.792 54.852 53.050 0.017 0.000 0.856 36 N CB -0.557 37.926 38.487 -0.007 0.000 0.993 36 N HN 0.343 nan 8.380 nan 0.000 0.426 37 T N 0.286 114.819 114.554 -0.036 0.000 2.708 37 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 37 T C 1.910 176.619 174.700 0.015 0.000 1.037 37 T CA 1.560 63.583 62.100 -0.127 0.000 1.146 37 T CB -0.530 68.043 68.868 -0.492 0.000 0.865 37 T HN 0.289 nan 8.240 nan 0.000 0.435 38 T N 1.992 116.694 114.554 0.246 0.000 2.684 38 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 38 T C 2.034 176.786 174.700 0.087 0.000 1.036 38 T CA 1.232 63.490 62.100 0.264 0.000 1.148 38 T CB -0.215 68.858 68.868 0.341 0.000 0.863 38 T HN 0.410 nan 8.240 nan 0.000 0.436 39 K N 0.816 121.257 120.400 0.069 0.000 2.032 39 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 39 K C 2.767 179.357 176.600 -0.016 0.000 1.048 39 K CA 1.514 57.817 56.287 0.026 0.000 0.927 39 K CB -0.375 32.160 32.500 0.058 0.000 0.712 39 K HN 0.184 nan 8.250 nan 0.000 0.441 40 S N 0.886 116.583 115.700 -0.006 0.000 2.370 40 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 40 S C 1.932 176.503 174.600 -0.048 0.000 1.033 40 S CA 1.155 59.342 58.200 -0.022 0.000 1.011 40 S CB -0.257 62.930 63.200 -0.023 0.000 0.852 40 S HN 0.210 nan 8.310 nan 0.000 0.457 41 I N 0.938 121.483 120.570 -0.043 0.000 2.226 41 I HA -0.191 3.978 4.170 -0.000 0.000 0.245 41 I C 2.266 178.298 176.117 -0.141 0.000 1.100 41 I CA 1.163 62.432 61.300 -0.051 0.000 1.374 41 I CB -0.307 37.693 38.000 -0.001 0.000 1.057 41 I HN 0.312 nan 8.210 nan 0.000 0.413 42 L N 0.071 121.155 121.223 -0.232 0.000 2.007 42 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 42 L C 2.476 178.897 176.870 -0.748 0.000 1.073 42 L CA 1.470 55.962 54.840 -0.581 0.000 0.744 42 L CB -0.359 41.323 42.059 -0.628 0.000 0.898 42 L HN 0.155 nan 8.230 nan 0.000 0.435 43 I N -0.096 120.243 120.570 -0.385 0.000 2.286 43 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 43 I C 1.970 178.081 176.117 -0.010 0.000 1.104 43 I CA 1.039 62.265 61.300 -0.123 0.000 1.397 43 I CB -0.269 37.776 38.000 0.076 0.000 1.072 43 I HN 0.350 nan 8.210 nan 0.000 0.417 44 N N 0.310 118.987 118.700 -0.037 0.000 2.368 44 N HA -0.050 4.690 4.740 -0.000 0.000 0.176 44 N C 1.393 176.886 175.510 -0.027 0.000 1.021 44 N CA 0.936 53.984 53.050 -0.003 0.000 0.888 44 N CB 0.081 38.565 38.487 -0.005 0.000 0.995 44 N HN 0.458 nan 8.380 nan 0.000 0.437 45 E N -0.813 119.352 120.200 -0.059 0.000 2.434 45 E HA 0.158 4.507 4.350 -0.000 0.000 0.207 45 E C 0.766 177.352 176.600 -0.023 0.000 0.929 45 E CA 0.399 56.774 56.400 -0.042 0.000 1.001 45 E CB 0.539 30.229 29.700 -0.017 0.000 1.016 45 E HN 0.146 nan 8.360 nan 0.000 0.502 46 T N 0.563 115.082 114.554 -0.059 0.000 3.082 46 T HA 0.041 4.391 4.350 -0.000 0.000 0.235 46 T C 1.354 176.155 174.700 0.168 0.000 0.991 46 T CA 0.229 62.384 62.100 0.091 0.000 1.220 46 T CB -0.218 68.624 68.868 -0.044 0.000 0.909 46 T HN -0.026 nan 8.240 nan 0.000 0.424 47 F N 1.719 121.586 119.950 -0.138 0.000 2.171 47 F HA 0.103 4.630 4.527 0.000 0.000 0.300 47 F C -0.742 174.926 175.800 -0.221 0.000 1.090 47 F CA -0.067 57.730 58.000 -0.339 0.000 1.293 47 F CB -2.199 36.153 39.000 -1.079 0.000 1.013 47 F HN 0.212 nan 8.300 nan 0.000 0.486 48 P HA -0.136 nan 4.420 nan 0.000 0.222 48 P C 1.154 178.414 177.300 -0.067 0.000 1.147 48 P CA 1.695 64.837 63.100 0.071 0.000 0.790 48 P CB -0.027 31.703 31.700 0.051 0.000 0.780 49 K N -2.641 117.640 120.400 -0.198 0.000 2.190 49 K HA 0.061 4.381 4.320 -0.000 0.000 0.202 49 K C 0.477 176.725 176.600 -0.586 0.000 1.045 49 K CA 0.557 56.500 56.287 -0.574 0.000 0.976 49 K CB 0.201 31.996 32.500 -1.174 0.000 0.849 49 K HN 0.117 nan 8.250 nan 0.000 0.468 50 W N 1.370 122.702 121.300 0.054 0.000 2.702 50 W HA 0.326 4.986 4.660 -0.001 0.000 0.331 50 W C -0.249 176.337 176.519 0.111 0.000 1.049 50 W CA -1.246 56.148 57.345 0.081 0.000 1.230 50 W CB 1.510 31.022 29.460 0.087 0.000 1.408 50 W HN -0.121 nan 8.180 nan 0.000 0.492 51 S N 4.327 120.203 115.700 0.293 0.000 2.488 51 S HA 0.162 4.631 4.470 -0.000 0.000 0.278 51 S C -0.932 173.769 174.600 0.167 0.000 1.259 51 S CA -0.960 57.352 58.200 0.187 0.000 1.061 51 S CB 0.729 64.011 63.200 0.137 0.000 0.910 51 S HN 0.212 nan 8.310 nan 0.000 0.491 52 P HA 0.113 nan 4.420 nan 0.000 0.249 52 P C 0.726 178.045 177.300 0.032 0.000 1.229 52 P CA 0.287 63.428 63.100 0.067 0.000 0.788 52 P CB 0.131 31.700 31.700 -0.220 0.000 1.072 53 L N -0.066 121.154 121.223 -0.005 0.000 2.470 53 L HA 0.141 4.481 4.340 -0.000 0.000 0.219 53 L C 1.375 178.234 176.870 -0.019 0.000 1.071 53 L CA 0.620 55.424 54.840 -0.060 0.000 0.850 53 L CB -0.331 41.636 42.059 -0.154 0.000 1.040 53 L HN 0.067 nan 8.230 nan 0.000 0.475 54 N N -0.486 118.226 118.700 0.020 0.000 2.282 54 N HA 0.150 4.890 4.740 -0.000 0.000 0.240 54 N C 0.979 176.513 175.510 0.040 0.000 1.182 54 N CA 0.450 53.517 53.050 0.027 0.000 0.874 54 N CB 0.893 39.402 38.487 0.038 0.000 1.126 54 N HN 0.148 nan 8.380 nan 0.000 0.516 55 G N 0.471 109.291 108.800 0.033 0.000 2.225 55 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.254 55 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.254 55 G C 0.773 175.700 174.900 0.046 0.000 0.988 55 G CA 0.397 45.504 45.100 0.011 0.000 0.625 55 G HN 0.420 nan 8.290 nan 0.000 0.527 56 E N -0.298 119.959 120.200 0.096 0.000 2.153 56 E HA 0.046 4.395 4.350 -0.000 0.000 0.194 56 E C 0.987 177.650 176.600 0.104 0.000 0.988 56 E CA 0.780 57.262 56.400 0.136 0.000 0.811 56 E CB 0.067 29.904 29.700 0.229 0.000 0.746 56 E HN 0.664 nan 8.360 nan 0.000 0.466 57 I N 0.617 121.257 120.570 0.117 0.000 2.378 57 I HA 0.148 4.318 4.170 -0.000 0.000 0.291 57 I C -0.182 175.976 176.117 0.068 0.000 0.992 57 I CA -0.426 60.929 61.300 0.093 0.000 1.154 57 I CB 1.962 40.099 38.000 0.228 0.000 1.315 57 I HN -0.165 nan 8.210 nan 0.000 0.448 58 S N 5.230 120.942 115.700 0.020 0.000 2.578 58 S HA 0.524 4.994 4.470 -0.000 0.000 0.301 58 S C -0.846 173.735 174.600 -0.032 0.000 1.091 58 S CA -0.462 57.757 58.200 0.032 0.000 1.032 58 S CB 1.405 64.676 63.200 0.118 0.000 1.064 58 S HN 0.393 nan 8.310 nan 0.000 0.508 59 F N 2.489 122.351 119.950 -0.147 0.000 2.361 59 F HA 0.397 4.924 4.527 -0.001 0.000 0.364 59 F C 0.481 176.242 175.800 -0.066 0.000 1.120 59 F CA -0.300 57.584 58.000 -0.194 0.000 1.102 59 F CB 0.906 39.730 39.000 -0.294 0.000 1.183 59 F HN 0.441 nan 8.300 nan 0.000 0.476 60 S N 6.246 121.831 115.700 -0.191 0.000 2.455 60 S HA 0.227 4.697 4.470 -0.000 0.000 0.278 60 S C -1.310 173.459 174.600 0.281 0.000 1.216 60 S CA -0.042 58.196 58.200 0.063 0.000 1.055 60 S CB -0.142 63.052 63.200 -0.010 0.000 0.939 60 S HN 0.583 nan 8.310 nan 0.000 0.494 61 Y N 5.298 125.762 120.300 0.273 0.000 2.386 61 Y HA 0.459 5.008 4.550 -0.000 0.000 0.334 61 Y C -0.099 175.932 175.900 0.217 0.000 1.002 61 Y CA -0.955 57.318 58.100 0.289 0.000 1.068 61 Y CB 1.159 39.780 38.460 0.268 0.000 1.203 61 Y HN 0.732 nan 8.280 nan 0.000 0.443 62 N N 2.777 121.294 118.700 -0.304 0.000 2.377 62 N HA 0.260 5.000 4.740 -0.000 0.000 0.259 62 N C 0.867 176.036 175.510 -0.568 0.000 1.332 62 N CA 0.137 52.969 53.050 -0.363 0.000 0.877 62 N CB 0.764 39.338 38.487 0.145 0.000 1.299 62 N HN 1.013 nan 8.380 nan 0.000 0.501 63 G N -1.058 107.064 108.800 -1.129 0.000 2.184 63 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.264 63 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.264 63 G C 0.496 175.395 174.900 -0.002 0.000 0.975 63 G CA 0.127 44.998 45.100 -0.381 0.000 0.642 63 G HN 0.816 nan 8.290 nan 0.000 0.536 64 G N 0.094 108.849 108.800 -0.075 0.000 2.594 64 G HA2 0.477 4.437 3.960 -0.000 0.000 0.243 64 G HA3 0.477 4.437 3.960 -0.000 0.000 0.243 64 G C 1.078 176.068 174.900 0.149 0.000 1.229 64 G CA 0.574 45.730 45.100 0.093 0.000 0.843 64 G HN 0.860 nan 8.290 nan 0.000 0.578 65 K N -0.180 120.328 120.400 0.180 0.000 2.103 65 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 65 K C 1.052 177.610 176.600 -0.070 0.000 1.048 65 K CA 1.850 58.126 56.287 -0.018 0.000 0.930 65 K CB -0.091 32.143 32.500 -0.443 0.000 0.716 65 K HN 0.457 nan 8.250 nan 0.000 0.444 66 D N 1.577 121.921 120.400 -0.092 0.000 2.103 66 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 66 D C 2.453 178.709 176.300 -0.073 0.000 0.978 66 D CA 1.673 55.588 54.000 -0.142 0.000 0.829 66 D CB -0.368 40.346 40.800 -0.144 0.000 0.981 66 D HN 0.547 nan 8.370 nan 0.000 0.464 67 C N 0.656 119.973 119.300 0.028 0.000 2.435 67 C HA -0.048 4.412 4.460 -0.000 0.000 0.279 67 C C 2.655 177.833 174.990 0.313 0.000 1.321 67 C CA 0.358 59.491 59.018 0.191 0.000 1.752 67 C CB -1.246 26.646 27.740 0.254 0.000 1.959 67 C HN 0.256 nan 8.230 nan 0.000 0.500 68 Q N 1.121 121.074 119.800 0.255 0.000 2.020 68 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 68 Q C 2.404 178.467 176.000 0.105 0.000 0.982 68 Q CA 2.360 58.331 55.803 0.280 0.000 0.838 68 Q CB -0.119 28.841 28.738 0.370 0.000 0.899 68 Q HN 0.609 nan 8.270 nan 0.000 0.423 69 V N 1.233 121.164 119.914 0.028 0.000 2.332 69 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 69 V C 2.356 178.354 176.094 -0.160 0.000 1.055 69 V CA 1.657 63.922 62.300 -0.058 0.000 1.038 69 V CB -0.648 31.013 31.823 -0.271 0.000 0.651 69 V HN 0.435 nan 8.190 nan 0.000 0.450 70 L N -0.453 120.685 121.223 -0.142 0.000 2.046 70 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 70 L C 2.169 179.145 176.870 0.177 0.000 1.077 70 L CA 1.815 56.627 54.840 -0.045 0.000 0.747 70 L CB -0.784 41.276 42.059 0.002 0.000 0.896 70 L HN 0.294 nan 8.230 nan 0.000 0.432 71 L N -0.734 120.569 121.223 0.133 0.000 2.012 71 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 71 L C 2.361 179.119 176.870 -0.187 0.000 1.073 71 L CA 1.918 56.580 54.840 -0.297 0.000 0.748 71 L CB -0.740 40.936 42.059 -0.638 0.000 0.891 71 L HN 0.303 nan 8.230 nan 0.000 0.431 72 L N -1.374 119.767 121.223 -0.136 0.000 2.012 72 L HA -0.268 4.071 4.340 -0.000 0.000 0.210 72 L C 2.571 179.489 176.870 0.079 0.000 1.073 72 L CA 1.486 56.306 54.840 -0.033 0.000 0.748 72 L CB -0.761 41.370 42.059 0.120 0.000 0.891 72 L HN 0.310 nan 8.230 nan 0.000 0.431 73 L N -1.641 119.619 121.223 0.061 0.000 2.083 73 L HA -0.257 4.082 4.340 -0.000 0.000 0.209 73 L C 2.645 179.603 176.870 0.146 0.000 1.083 73 L CA 1.323 56.192 54.840 0.048 0.000 0.752 73 L CB -0.633 41.367 42.059 -0.098 0.000 0.899 73 L HN 0.183 nan 8.230 nan 0.000 0.433 74 Y N 0.617 120.962 120.300 0.074 0.000 2.163 74 Y HA -0.225 4.325 4.550 -0.001 0.000 0.288 74 Y C 2.393 178.410 175.900 0.194 0.000 1.136 74 Y CA 1.461 59.667 58.100 0.177 0.000 1.147 74 Y CB -0.108 38.511 38.460 0.265 0.000 0.987 74 Y HN -0.030 nan 8.280 nan 0.000 0.509 75 L N -1.011 120.343 121.223 0.218 0.000 2.012 75 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 75 L C 2.818 179.802 176.870 0.191 0.000 1.073 75 L CA 1.734 56.660 54.840 0.144 0.000 0.748 75 L CB -0.984 41.094 42.059 0.032 0.000 0.891 75 L HN 0.237 nan 8.230 nan 0.000 0.431 76 S N -0.776 115.043 115.700 0.198 0.000 2.365 76 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 76 S C 2.092 176.914 174.600 0.370 0.000 1.039 76 S CA 1.852 60.235 58.200 0.305 0.000 1.033 76 S CB -0.376 62.972 63.200 0.246 0.000 0.887 76 S HN 0.537 nan 8.310 nan 0.000 0.447 77 C N 1.051 120.504 119.300 0.254 0.000 2.446 77 C HA 0.182 4.642 4.460 -0.000 0.000 0.279 77 C C 2.498 177.696 174.990 0.346 0.000 1.366 77 C CA 0.195 59.370 59.018 0.262 0.000 1.763 77 C CB -1.548 26.257 27.740 0.108 0.000 1.929 77 C HN 0.579 nan 8.230 nan 0.000 0.509 78 L N -0.432 120.937 121.223 0.243 0.000 2.017 78 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 78 L C 2.721 179.762 176.870 0.285 0.000 1.073 78 L CA 1.764 56.703 54.840 0.165 0.000 0.745 78 L CB -0.684 41.431 42.059 0.094 0.000 0.894 78 L HN 0.621 nan 8.230 nan 0.000 0.432 79 W N 1.541 122.901 121.300 0.099 0.000 2.354 79 W HA -0.256 4.404 4.660 -0.001 0.000 0.315 79 W C 2.362 178.825 176.519 -0.093 0.000 1.206 79 W CA 2.168 59.520 57.345 0.012 0.000 1.290 79 W CB -0.105 29.344 29.460 -0.019 0.000 1.152 79 W HN 0.306 nan 8.180 nan 0.000 0.489 80 E N -0.642 119.623 120.200 0.107 0.000 2.058 80 E HA -0.339 4.010 4.350 -0.000 0.000 0.194 80 E C 2.209 178.789 176.600 -0.032 0.000 0.997 80 E CA 1.933 58.328 56.400 -0.009 0.000 0.801 80 E CB -0.964 28.893 29.700 0.261 0.000 0.746 80 E HN 0.282 nan 8.360 nan 0.000 0.450 81 Y N -0.779 119.457 120.300 -0.107 0.000 2.181 81 Y HA -0.245 4.305 4.550 -0.001 0.000 0.288 81 Y C 1.443 177.080 175.900 -0.439 0.000 1.146 81 Y CA 1.913 59.852 58.100 -0.268 0.000 1.164 81 Y CB -0.050 38.215 38.460 -0.324 0.000 0.982 81 Y HN 0.163 nan 8.280 nan 0.000 0.515 82 Y N -1.919 118.319 120.300 -0.103 0.000 2.441 82 Y HA 0.004 4.554 4.550 0.000 0.000 0.288 82 Y C 2.047 177.730 175.900 -0.360 0.000 1.118 82 Y CA 0.280 58.244 58.100 -0.225 0.000 1.215 82 Y CB -0.023 38.342 38.460 -0.158 0.000 1.118 82 Y HN 0.011 nan 8.280 nan 0.000 0.547 83 I N -1.428 118.889 120.570 -0.420 0.000 2.512 83 I HA -0.069 4.101 4.170 -0.000 0.000 0.247 83 I C 2.066 177.916 176.117 -0.444 0.000 1.094 83 I CA 0.823 61.743 61.300 -0.634 0.000 1.427 83 I CB -1.162 35.978 38.000 -1.432 0.000 1.149 83 I HN -0.013 nan 8.210 nan 0.000 0.438 84 V N 0.983 120.639 119.914 -0.430 0.000 2.407 84 V HA -0.119 4.000 4.120 -0.000 0.000 0.245 84 V C 2.215 178.210 176.094 -0.164 0.000 1.041 84 V CA 1.496 63.646 62.300 -0.249 0.000 1.040 84 V CB -0.542 31.143 31.823 -0.230 0.000 0.671 84 V HN 0.313 nan 8.190 nan 0.000 0.455 85 K N -0.428 119.858 120.400 -0.190 0.000 2.379 85 K HA 0.223 4.543 4.320 -0.000 0.000 0.194 85 K C 0.181 176.647 176.600 -0.222 0.000 1.031 85 K CA -0.020 56.156 56.287 -0.185 0.000 1.037 85 K CB 0.212 32.586 32.500 -0.211 0.000 0.824 85 K HN 0.252 nan 8.250 nan 0.000 0.516 86 L N 0.798 121.882 121.223 -0.232 0.000 3.678 86 L HA -0.268 4.072 4.340 -0.000 0.000 0.425 86 L C -0.059 176.676 176.870 -0.225 0.000 1.240 86 L CA 0.276 55.001 54.840 -0.191 0.000 0.876 86 L CB -3.018 38.960 42.059 -0.135 0.000 1.766 86 L HN -0.035 nan 8.230 nan 0.000 0.917 101 T N -0.536 114.015 114.554 -0.006 0.000 3.015 101 T HA 0.427 4.777 4.350 -0.000 0.000 0.250 101 T C 0.557 175.259 174.700 0.005 0.000 1.057 101 T CA 0.098 62.200 62.100 0.003 0.000 1.066 101 T CB 0.294 69.164 68.868 0.003 0.000 0.959 101 T HN 0.311 nan 8.240 nan 0.000 0.488 102 K N 0.532 120.934 120.400 0.003 0.000 2.508 102 K HA 0.561 4.881 4.320 -0.000 0.000 0.260 102 K C -1.755 174.845 176.600 0.000 0.000 0.949 102 K CA -0.928 55.359 56.287 0.000 0.000 0.834 102 K CB 2.388 34.889 32.500 0.001 0.000 1.365 102 K HN 0.119 nan 8.250 nan 0.000 0.437 103 L N 3.557 124.775 121.223 -0.008 0.000 2.260 103 L HA 0.331 4.670 4.340 -0.000 0.000 0.289 103 L C -2.428 174.434 176.870 -0.012 0.000 1.057 103 L CA -1.604 53.235 54.840 -0.002 0.000 0.811 103 L CB 0.892 42.931 42.059 -0.033 0.000 1.184 103 L HN 0.266 nan 8.230 nan 0.000 0.429 104 P HA 0.155 nan 4.420 nan 0.000 0.262 104 P C -1.213 176.101 177.300 0.024 0.000 1.199 104 P CA 0.222 63.304 63.100 -0.030 0.000 0.763 104 P CB 0.516 32.170 31.700 -0.076 0.000 0.790 105 T N 2.229 116.811 114.554 0.047 0.000 2.916 105 T HA 0.500 4.849 4.350 -0.000 0.000 0.305 105 T C -1.101 173.668 174.700 0.116 0.000 1.119 105 T CA -0.561 61.601 62.100 0.104 0.000 1.008 105 T CB 1.784 70.689 68.868 0.062 0.000 1.129 105 T HN 0.150 nan 8.240 nan 0.000 0.480 106 V N 3.591 123.556 119.914 0.085 0.000 2.638 106 V HA 0.840 4.960 4.120 -0.000 0.000 0.306 106 V C -1.993 174.206 176.094 0.175 0.000 1.052 106 V CA -0.874 61.400 62.300 -0.044 0.000 0.885 106 V CB 1.447 32.820 31.823 -0.750 0.000 0.999 106 V HN 0.809 nan 8.190 nan 0.000 0.424 107 F N 8.262 128.231 119.950 0.032 0.000 2.507 107 F HA 0.671 5.198 4.527 -0.001 0.000 0.328 107 F C -0.935 174.835 175.800 -0.050 0.000 1.136 107 F CA -1.439 56.587 58.000 0.043 0.000 0.930 107 F CB 1.558 40.620 39.000 0.103 0.000 1.166 107 F HN 0.345 nan 8.300 nan 0.000 0.436 108 I N 5.462 125.747 120.570 -0.476 0.000 2.281 108 I HA 0.165 4.334 4.170 -0.000 0.000 0.293 108 I C 0.172 175.555 176.117 -1.223 0.000 1.085 108 I CA -0.332 60.547 61.300 -0.701 0.000 1.257 108 I CB -0.086 37.685 38.000 -0.382 0.000 1.430 108 I HN 0.514 nan 8.210 nan 0.000 0.489 109 D N 5.878 125.477 120.400 -1.335 0.000 2.313 109 D HA 0.324 4.963 4.640 -0.000 0.000 0.247 109 D C -0.551 175.241 176.300 -0.847 0.000 1.094 109 D CA 0.190 53.512 54.000 -1.129 0.000 0.925 109 D CB 0.698 41.092 40.800 -0.677 0.000 1.188 109 D HN 0.458 nan 8.370 nan 0.000 0.430 110 H N -0.587 118.389 119.070 -0.157 0.000 2.928 110 H HA 0.179 4.735 4.556 -0.000 0.000 0.371 110 H C 0.242 175.543 175.328 -0.045 0.000 1.186 110 H CA -0.729 55.270 56.048 -0.082 0.000 1.134 110 H CB 1.563 31.297 29.762 -0.047 0.000 1.824 110 H HN 0.297 nan 8.280 nan 0.000 0.554 111 D N -0.235 120.215 120.400 0.084 0.000 2.310 111 D HA -0.147 4.493 4.640 -0.000 0.000 0.212 111 D C 0.479 176.783 176.300 0.008 0.000 0.965 111 D CA 0.752 54.768 54.000 0.026 0.000 0.879 111 D CB -0.022 40.782 40.800 0.007 0.000 0.921 111 D HN 0.648 nan 8.370 nan 0.000 0.510 112 D N -0.657 119.750 120.400 0.011 0.000 2.559 112 D HA 0.062 4.702 4.640 -0.000 0.000 0.234 112 D C -0.305 175.936 176.300 -0.099 0.000 1.226 112 D CA -0.523 53.438 54.000 -0.065 0.000 0.830 112 D CB -0.584 40.165 40.800 -0.086 0.000 1.028 112 D HN -0.162 nan 8.370 nan 0.000 0.492 113 T N 0.763 115.318 114.554 0.001 0.000 2.907 113 T HA 0.200 4.549 4.350 -0.000 0.000 0.298 113 T C 0.211 174.898 174.700 -0.021 0.000 1.017 113 T CA -0.328 61.803 62.100 0.052 0.000 1.118 113 T CB 0.278 69.273 68.868 0.212 0.000 0.948 113 T HN -0.033 nan 8.240 nan 0.000 0.531 114 F N 2.353 122.295 119.950 -0.014 0.000 2.629 114 F HA 0.092 4.619 4.527 -0.001 0.000 0.377 114 F C 1.653 177.425 175.800 -0.047 0.000 1.101 114 F CA -0.056 57.898 58.000 -0.077 0.000 1.301 114 F CB 0.533 39.423 39.000 -0.183 0.000 1.062 114 F HN 0.488 nan 8.300 nan 0.000 0.583 115 K N 1.353 121.838 120.400 0.141 0.000 2.097 115 K HA -0.131 4.188 4.320 -0.000 0.000 0.206 115 K C 1.811 178.453 176.600 0.070 0.000 1.049 115 K CA 1.948 58.285 56.287 0.083 0.000 0.933 115 K CB -0.501 32.028 32.500 0.048 0.000 0.717 115 K HN 0.696 nan 8.250 nan 0.000 0.442 116 T N 1.287 115.867 114.554 0.045 0.000 2.720 116 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 116 T C 1.521 176.224 174.700 0.005 0.000 1.037 116 T CA 1.375 63.460 62.100 -0.025 0.000 1.144 116 T CB -0.271 68.499 68.868 -0.164 0.000 0.864 116 T HN 0.121 nan 8.240 nan 0.000 0.444 117 L N 1.382 122.610 121.223 0.008 0.000 2.056 117 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 117 L C 2.396 179.305 176.870 0.065 0.000 1.078 117 L CA 1.695 56.550 54.840 0.026 0.000 0.749 117 L CB -0.633 41.442 42.059 0.026 0.000 0.901 117 L HN 0.112 nan 8.230 nan 0.000 0.433 118 E N -0.079 120.168 120.200 0.077 0.000 2.058 118 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 118 E C 1.946 178.576 176.600 0.050 0.000 0.997 118 E CA 1.422 57.862 56.400 0.067 0.000 0.801 118 E CB -0.539 29.223 29.700 0.104 0.000 0.746 118 E HN 0.562 nan 8.360 nan 0.000 0.450 119 N N 0.598 119.338 118.700 0.067 0.000 2.104 119 N HA -0.154 4.585 4.740 -0.000 0.000 0.190 119 N C 1.673 177.232 175.510 0.082 0.000 1.024 119 N CA 0.724 53.810 53.050 0.061 0.000 0.853 119 N CB -0.654 37.870 38.487 0.062 0.000 1.008 119 N HN 0.125 nan 8.380 nan 0.000 0.424 120 F N 1.482 121.412 119.950 -0.033 0.000 2.134 120 F HA -0.011 4.516 4.527 0.000 0.000 0.299 120 F C 2.069 177.874 175.800 0.007 0.000 1.097 120 F CA 0.908 58.899 58.000 -0.016 0.000 1.264 120 F CB -0.266 38.720 39.000 -0.024 0.000 1.001 120 F HN -0.076 nan 8.300 nan 0.000 0.479 121 I N 0.188 120.759 120.570 0.003 0.000 2.226 121 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 121 I C 2.340 178.414 176.117 -0.072 0.000 1.100 121 I CA 1.570 62.835 61.300 -0.058 0.000 1.374 121 I CB -0.553 37.275 38.000 -0.287 0.000 1.057 121 I HN 0.198 nan 8.210 nan 0.000 0.413 122 E N 0.698 120.860 120.200 -0.063 0.000 2.023 122 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 122 E C 2.127 178.659 176.600 -0.112 0.000 1.003 122 E CA 1.688 58.054 56.400 -0.056 0.000 0.809 122 E CB -0.165 29.520 29.700 -0.025 0.000 0.755 122 E HN 0.535 nan 8.360 nan 0.000 0.449 123 E N -0.169 119.941 120.200 -0.150 0.000 2.085 123 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 123 E C 2.207 178.607 176.600 -0.334 0.000 0.994 123 E CA 1.854 58.130 56.400 -0.208 0.000 0.801 123 E CB -0.138 29.452 29.700 -0.182 0.000 0.743 123 E HN 0.357 nan 8.360 nan 0.000 0.453 124 T N -2.153 112.136 114.554 -0.441 0.000 3.043 124 T HA 0.060 4.410 4.350 -0.000 0.000 0.263 124 T C 2.028 176.521 174.700 -0.346 0.000 1.094 124 T CA 0.691 62.473 62.100 -0.529 0.000 1.127 124 T CB 0.089 68.664 68.868 -0.487 0.000 0.905 124 T HN -0.106 nan 8.240 nan 0.000 0.490 125 S N 1.232 116.806 115.700 -0.209 0.000 2.402 125 S HA 0.067 4.537 4.470 -0.000 0.000 0.229 125 S C 1.735 176.249 174.600 -0.143 0.000 1.021 125 S CA 0.745 58.860 58.200 -0.143 0.000 0.974 125 S CB -0.432 62.726 63.200 -0.070 0.000 0.800 125 S HN 0.355 nan 8.310 nan 0.000 0.484 126 L N 1.976 123.096 121.223 -0.171 0.000 2.044 126 L HA 0.133 4.473 4.340 -0.000 0.000 0.205 126 L C 2.289 179.035 176.870 -0.207 0.000 1.075 126 L CA 1.671 56.419 54.840 -0.153 0.000 0.747 126 L CB -0.636 41.342 42.059 -0.135 0.000 0.903 126 L HN 0.120 nan 8.230 nan 0.000 0.435 127 R N -1.721 118.570 120.500 -0.348 0.000 2.096 127 R HA -0.199 4.140 4.340 -0.000 0.000 0.235 127 R C 1.414 177.478 176.300 -0.394 0.000 1.127 127 R CA 1.767 57.591 56.100 -0.460 0.000 0.968 127 R CB -0.265 29.605 30.300 -0.717 0.000 0.861 127 R HN 0.423 nan 8.270 nan 0.000 0.440 128 Y N 0.282 120.478 120.300 -0.174 0.000 2.468 128 Y HA 0.311 4.861 4.550 -0.001 0.000 0.268 128 Y C 0.413 176.220 175.900 -0.155 0.000 1.177 128 Y CA -0.386 57.605 58.100 -0.182 0.000 1.265 128 Y CB 0.326 38.626 38.460 -0.267 0.000 1.103 128 Y HN -0.061 nan 8.280 nan 0.000 0.522 129 S N 0.857 116.546 115.700 -0.019 0.000 3.628 129 S HA -0.186 4.284 4.470 -0.000 0.000 0.373 129 S C -0.119 174.461 174.600 -0.034 0.000 0.968 129 S CA 0.141 58.326 58.200 -0.026 0.000 1.215 129 S CB -1.940 61.256 63.200 -0.007 0.000 0.912 129 S HN 0.339 nan 8.310 nan 0.000 0.495 130 L N 1.186 122.373 121.223 -0.060 0.000 2.305 130 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 130 L C 0.832 177.687 176.870 -0.025 0.000 1.085 130 L CA -0.232 54.563 54.840 -0.075 0.000 0.813 130 L CB 1.411 43.385 42.059 -0.141 0.000 1.157 130 L HN 0.341 nan 8.230 nan 0.000 0.436 131 S N 4.231 119.928 115.700 -0.005 0.000 2.642 131 S HA 0.301 4.771 4.470 -0.000 0.000 0.309 131 S C -0.511 174.132 174.600 0.072 0.000 1.125 131 S CA -0.699 57.519 58.200 0.030 0.000 1.055 131 S CB -0.116 63.096 63.200 0.019 0.000 1.157 131 S HN 0.384 nan 8.310 nan 0.000 0.513 132 L N 6.967 128.249 121.223 0.098 0.000 2.260 132 L HA 0.459 4.799 4.340 -0.000 0.000 0.289 132 L C -0.671 176.339 176.870 0.233 0.000 1.057 132 L CA -0.548 54.387 54.840 0.159 0.000 0.811 132 L CB 0.531 42.671 42.059 0.135 0.000 1.184 132 L HN 0.699 nan 8.230 nan 0.000 0.429 133 Y N 4.775 125.177 120.300 0.170 0.000 2.316 133 Y HA 0.415 4.965 4.550 -0.001 0.000 0.331 133 Y C -0.298 175.682 175.900 0.133 0.000 1.083 133 Y CA -0.133 58.100 58.100 0.221 0.000 1.206 133 Y CB 0.728 39.442 38.460 0.423 0.000 1.195 133 Y HN 0.629 nan 8.280 nan 0.000 0.497 134 E N 4.323 124.395 120.200 -0.214 0.000 2.218 134 E HA 0.218 4.568 4.350 -0.000 0.000 0.263 134 E C -0.889 175.449 176.600 -0.437 0.000 0.879 134 E CA -0.759 55.544 56.400 -0.163 0.000 0.762 134 E CB 1.464 31.155 29.700 -0.014 0.000 1.166 134 E HN 0.789 nan 8.360 nan 0.000 0.415 135 S N 2.255 117.747 115.700 -0.347 0.000 2.589 135 S HA 0.025 4.495 4.470 -0.000 0.000 0.265 135 S C 0.142 174.565 174.600 -0.294 0.000 1.342 135 S CA -0.699 57.326 58.200 -0.292 0.000 1.005 135 S CB 1.016 64.073 63.200 -0.239 0.000 0.909 135 S HN 0.496 nan 8.310 nan 0.000 0.555 136 D N 0.197 120.467 120.400 -0.216 0.000 2.339 136 D HA 0.170 4.810 4.640 -0.000 0.000 0.256 136 D C 1.338 177.531 176.300 -0.178 0.000 1.214 136 D CA -0.620 53.279 54.000 -0.168 0.000 0.877 136 D CB 0.819 41.549 40.800 -0.117 0.000 1.111 136 D HN 0.648 nan 8.370 nan 0.000 0.478 137 R N 2.237 122.637 120.500 -0.166 0.000 2.237 137 R HA -0.007 4.333 4.340 -0.000 0.000 0.219 137 R C 0.460 176.710 176.300 -0.084 0.000 1.080 137 R CA 1.023 57.032 56.100 -0.152 0.000 0.995 137 R CB -0.038 30.202 30.300 -0.100 0.000 0.875 137 R HN 0.244 nan 8.270 nan 0.000 0.462 138 D N 0.361 120.719 120.400 -0.071 0.000 2.349 138 D HA 0.024 4.664 4.640 -0.000 0.000 0.214 138 D C -0.366 175.909 176.300 -0.041 0.000 1.063 138 D CA 0.283 54.257 54.000 -0.044 0.000 0.847 138 D CB 0.265 41.043 40.800 -0.038 0.000 0.933 138 D HN 0.261 nan 8.370 nan 0.000 0.513 139 K N 0.813 121.181 120.400 -0.054 0.000 2.201 139 K HA 0.199 4.519 4.320 -0.000 0.000 0.278 139 K C -0.765 175.818 176.600 -0.028 0.000 1.027 139 K CA -0.448 55.813 56.287 -0.044 0.000 0.909 139 K CB 1.358 33.824 32.500 -0.056 0.000 1.062 139 K HN -0.117 nan 8.250 nan 0.000 0.465 140 C N 6.568 125.858 119.300 -0.017 0.000 2.289 140 C HA 0.303 4.763 4.460 -0.000 0.000 0.340 140 C C -0.795 174.190 174.990 -0.009 0.000 1.152 140 C CA -0.063 58.953 59.018 -0.004 0.000 1.650 140 C CB -1.679 26.058 27.740 -0.006 0.000 2.203 140 C HN 0.951 nan 8.230 nan 0.000 0.511 141 E N 3.198 123.397 120.200 -0.001 0.000 2.412 141 E HA 0.509 4.858 4.350 -0.000 0.000 0.279 141 E C -0.685 175.915 176.600 -0.000 0.000 0.984 141 E CA -0.636 55.755 56.400 -0.015 0.000 0.788 141 E CB 1.089 30.770 29.700 -0.032 0.000 1.277 141 E HN 0.484 nan 8.360 nan 0.000 0.455 142 T N -0.874 113.660 114.554 -0.033 0.000 2.788 142 T HA 0.144 4.494 4.350 -0.000 0.000 0.287 142 T C 1.533 176.212 174.700 -0.036 0.000 1.007 142 T CA -0.692 61.386 62.100 -0.037 0.000 1.005 142 T CB 0.557 69.365 68.868 -0.099 0.000 1.012 142 T HN 0.515 nan 8.240 nan 0.000 0.530 143 M N 0.948 120.560 119.600 0.020 0.000 2.108 143 M HA -0.092 4.388 4.480 -0.000 0.000 0.261 143 M C 2.837 179.039 176.300 -0.163 0.000 1.066 143 M CA 2.106 57.472 55.300 0.111 0.000 1.107 143 M CB -2.053 30.772 32.600 0.375 0.000 1.356 143 M HN 0.955 nan 8.290 nan 0.000 0.406 144 A N 0.303 122.642 122.820 -0.803 0.000 1.892 144 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 144 A C 2.059 179.389 177.584 -0.423 0.000 1.188 144 A CA 2.157 53.435 52.037 -1.265 0.000 0.631 144 A CB -0.838 17.336 19.000 -1.377 0.000 0.822 144 A HN 0.596 nan 8.150 nan 0.000 0.447 145 E N -0.551 119.494 120.200 -0.259 0.000 2.072 145 E HA -0.053 4.296 4.350 -0.000 0.000 0.191 145 E C 2.330 178.899 176.600 -0.051 0.000 0.985 145 E CA 0.900 57.231 56.400 -0.116 0.000 0.801 145 E CB -0.292 29.352 29.700 -0.092 0.000 0.750 145 E HN 0.632 nan 8.360 nan 0.000 0.452 146 A N 0.528 123.311 122.820 -0.062 0.000 1.902 146 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 146 A C 1.841 179.377 177.584 -0.081 0.000 1.181 146 A CA 1.170 53.156 52.037 -0.086 0.000 0.623 146 A CB -0.662 18.233 19.000 -0.175 0.000 0.818 146 A HN 0.194 nan 8.150 nan 0.000 0.443 147 F N -0.306 119.662 119.950 0.031 0.000 2.325 147 F HA -0.019 4.508 4.527 -0.000 0.000 0.299 147 F C 2.298 178.217 175.800 0.198 0.000 1.090 147 F CA 1.415 59.510 58.000 0.158 0.000 1.392 147 F CB -0.122 39.070 39.000 0.319 0.000 1.053 147 F HN 0.316 nan 8.300 nan 0.000 0.521 148 E N 0.164 120.507 120.200 0.238 0.000 2.077 148 E HA -0.149 4.200 4.350 -0.000 0.000 0.193 148 E C 2.043 178.708 176.600 0.108 0.000 0.989 148 E CA 2.088 58.583 56.400 0.159 0.000 0.800 148 E CB -0.570 29.171 29.700 0.067 0.000 0.746 148 E HN 0.214 nan 8.360 nan 0.000 0.452 149 T N 0.424 115.028 114.554 0.084 0.000 2.674 149 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 149 T C 1.454 176.188 174.700 0.058 0.000 1.039 149 T CA 1.272 63.412 62.100 0.067 0.000 1.150 149 T CB -0.673 68.243 68.868 0.081 0.000 0.864 149 T HN 0.284 nan 8.240 nan 0.000 0.427 150 F N 1.722 121.596 119.950 -0.128 0.000 2.115 150 F HA -0.146 4.381 4.527 0.000 0.000 0.300 150 F C 1.929 177.642 175.800 -0.145 0.000 1.092 150 F CA 1.135 58.912 58.000 -0.372 0.000 1.245 150 F CB -0.434 38.256 39.000 -0.517 0.000 0.995 150 F HN 0.040 nan 8.300 nan 0.000 0.481 151 L N -0.024 121.144 121.223 -0.093 0.000 2.291 151 L HA -0.137 4.203 4.340 -0.000 0.000 0.214 151 L C 2.204 178.997 176.870 -0.129 0.000 1.120 151 L CA 1.408 56.175 54.840 -0.122 0.000 0.799 151 L CB -1.084 41.044 42.059 0.115 0.000 0.925 151 L HN 0.376 nan 8.230 nan 0.000 0.446 152 Q N -1.288 118.449 119.800 -0.105 0.000 2.083 152 Q HA -0.126 4.214 4.340 -0.000 0.000 0.198 152 Q C 2.232 178.115 176.000 -0.196 0.000 0.969 152 Q CA 1.125 56.866 55.803 -0.103 0.000 0.838 152 Q CB 0.067 28.770 28.738 -0.058 0.000 0.900 152 Q HN 0.306 nan 8.270 nan 0.000 0.436 153 V N -0.140 119.592 119.914 -0.304 0.000 2.358 153 V HA -0.162 3.957 4.120 -0.000 0.000 0.246 153 V C 0.536 176.142 176.094 -0.814 0.000 1.047 153 V CA 1.371 63.348 62.300 -0.538 0.000 1.035 153 V CB -0.164 31.340 31.823 -0.531 0.000 0.658 153 V HN 0.209 nan 8.190 nan 0.000 0.452 154 F N 0.991 120.676 119.950 -0.442 0.000 2.449 154 F HA 0.402 4.928 4.527 -0.001 0.000 0.329 154 F C -1.646 173.971 175.800 -0.305 0.000 1.245 154 F CA -2.439 55.317 58.000 -0.406 0.000 1.193 154 F CB 0.821 39.447 39.000 -0.623 0.000 1.425 154 F HN 0.077 nan 8.300 nan 0.000 0.544 155 P HA -0.139 nan 4.420 nan 0.000 0.242 155 P C 1.002 178.323 177.300 0.034 0.000 1.197 155 P CA 0.915 64.006 63.100 -0.015 0.000 0.765 155 P CB 0.217 31.907 31.700 -0.016 0.000 0.936 156 E N -0.035 120.197 120.200 0.054 0.000 2.347 156 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 156 E C -0.039 176.608 176.600 0.079 0.000 1.008 156 E CA 0.526 56.970 56.400 0.075 0.000 0.852 156 E CB -1.395 28.355 29.700 0.083 0.000 0.783 156 E HN 0.076 nan 8.360 nan 0.000 0.505 157 T N 2.224 116.806 114.554 0.047 0.000 2.829 157 T HA 0.113 4.463 4.350 -0.000 0.000 0.293 157 T C 0.626 175.375 174.700 0.082 0.000 0.970 157 T CA 0.122 62.245 62.100 0.040 0.000 1.168 157 T CB 1.079 69.946 68.868 -0.002 0.000 0.911 157 T HN 0.149 nan 8.240 nan 0.000 0.535 158 K N 1.147 121.595 120.400 0.081 0.000 2.370 158 K HA 0.461 4.780 4.320 -0.000 0.000 0.194 158 K C 0.546 177.133 176.600 -0.022 0.000 1.070 158 K CA -0.051 56.305 56.287 0.114 0.000 0.998 158 K CB 0.823 33.466 32.500 0.238 0.000 0.911 158 K HN 0.646 nan 8.250 nan 0.000 0.533 159 A N 1.255 123.982 122.820 -0.155 0.000 2.589 159 A HA 0.660 4.980 4.320 -0.000 0.000 0.296 159 A C -1.556 175.912 177.584 -0.194 0.000 1.062 159 A CA -0.687 51.191 52.037 -0.265 0.000 0.686 159 A CB 1.217 19.740 19.000 -0.795 0.000 1.282 159 A HN 0.091 nan 8.150 nan 0.000 0.404 160 I N 1.799 122.268 120.570 -0.168 0.000 2.534 160 I HA 0.348 4.518 4.170 -0.000 0.000 0.288 160 I C -0.654 175.315 176.117 -0.247 0.000 1.077 160 I CA -1.041 60.115 61.300 -0.241 0.000 1.051 160 I CB 2.160 39.901 38.000 -0.432 0.000 1.234 160 I HN 0.374 nan 8.210 nan 0.000 0.425 161 V N 7.104 126.803 119.914 -0.359 0.000 2.488 161 V HA 0.357 4.477 4.120 -0.000 0.000 0.277 161 V C 0.078 175.801 176.094 -0.618 0.000 1.046 161 V CA 0.026 62.016 62.300 -0.518 0.000 0.986 161 V CB 0.891 32.237 31.823 -0.795 0.000 0.989 161 V HN 0.439 nan 8.190 nan 0.000 0.475 162 I N 3.135 123.441 120.570 -0.441 0.000 2.533 162 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 162 I C 0.927 176.875 176.117 -0.281 0.000 1.056 162 I CA -0.445 60.656 61.300 -0.332 0.000 1.057 162 I CB 2.060 39.920 38.000 -0.234 0.000 1.240 162 I HN 0.654 nan 8.210 nan 0.000 0.423 163 G N 6.345 115.010 108.800 -0.225 0.000 3.639 163 G HA2 0.270 4.230 3.960 -0.000 0.000 0.279 163 G HA3 0.270 4.230 3.960 -0.000 0.000 0.279 163 G C 0.058 174.866 174.900 -0.153 0.000 1.312 163 G CA -0.036 44.952 45.100 -0.186 0.000 1.355 163 G HN 0.538 nan 8.290 nan 0.000 0.595 164 I N 0.164 120.646 120.570 -0.147 0.000 2.638 164 I HA 0.464 4.633 4.170 -0.000 0.000 0.286 164 I C 0.081 176.109 176.117 -0.149 0.000 1.088 164 I CA -0.794 60.437 61.300 -0.115 0.000 1.397 164 I CB 0.691 38.633 38.000 -0.096 0.000 1.414 164 I HN 0.089 nan 8.210 nan 0.000 0.566 165 R N 4.943 125.373 120.500 -0.116 0.000 2.854 165 R HA 0.342 4.682 4.340 -0.000 0.000 0.271 165 R C 0.600 176.855 176.300 -0.075 0.000 0.996 165 R CA -0.928 55.098 56.100 -0.124 0.000 0.961 165 R CB 1.054 31.313 30.300 -0.068 0.000 1.182 165 R HN 0.649 nan 8.270 nan 0.000 0.479 166 H N 0.775 119.841 119.070 -0.007 0.000 2.387 166 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 166 H C 1.792 177.101 175.328 -0.031 0.000 1.099 166 H CA 2.405 58.444 56.048 -0.015 0.000 1.315 166 H CB -0.011 29.746 29.762 -0.008 0.000 1.380 166 H HN 0.697 nan 8.280 nan 0.000 0.513 167 T N -1.166 113.445 114.554 0.096 0.000 3.007 167 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 167 T C 0.532 175.232 174.700 0.001 0.000 1.107 167 T CA 0.266 62.386 62.100 0.033 0.000 1.118 167 T CB -0.094 68.788 68.868 0.023 0.000 0.889 167 T HN 0.038 nan 8.240 nan 0.000 0.506 168 D N 2.990 123.391 120.400 0.002 0.000 2.362 168 D HA 0.290 4.930 4.640 -0.000 0.000 0.242 168 D C -2.450 173.822 176.300 -0.047 0.000 1.132 168 D CA -1.966 52.028 54.000 -0.011 0.000 0.907 168 D CB 0.309 41.112 40.800 0.005 0.000 1.195 168 D HN 0.140 nan 8.370 nan 0.000 0.429 169 P HA -0.052 nan 4.420 nan 0.000 0.261 169 P C -0.118 177.054 177.300 -0.214 0.000 1.173 169 P CA 0.225 63.116 63.100 -0.349 0.000 0.760 169 P CB -0.006 31.466 31.700 -0.381 0.000 0.783 170 F N 0.632 120.603 119.950 0.035 0.000 3.006 170 F HA -0.208 4.319 4.527 -0.000 0.000 0.289 170 F C 1.566 177.391 175.800 0.042 0.000 0.772 170 F CA 1.010 59.035 58.000 0.043 0.000 1.162 170 F CB -2.536 36.482 39.000 0.031 0.000 1.382 170 F HN 0.472 nan 8.300 nan 0.000 0.406 171 G N -0.420 108.450 108.800 0.117 0.000 2.683 171 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.213 171 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.213 171 G C 1.254 176.274 174.900 0.200 0.000 1.142 171 G CA 0.581 45.756 45.100 0.126 0.000 0.793 171 G HN 0.537 nan 8.290 nan 0.000 0.534 172 E N 0.346 120.581 120.200 0.059 0.000 2.085 172 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 172 E C 1.483 177.959 176.600 -0.206 0.000 0.994 172 E CA 0.833 57.151 56.400 -0.137 0.000 0.801 172 E CB -0.112 29.383 29.700 -0.341 0.000 0.743 172 E HN 0.528 nan 8.360 nan 0.000 0.453 173 H N -0.361 118.763 119.070 0.091 0.000 2.539 173 H HA 0.174 4.730 4.556 -0.001 0.000 0.269 173 H C 0.460 175.850 175.328 0.103 0.000 0.980 173 H CA -0.014 56.074 56.048 0.068 0.000 1.152 173 H CB 0.207 29.996 29.762 0.044 0.000 1.407 173 H HN 0.147 nan 8.280 nan 0.000 0.564 174 L N 1.613 122.979 121.223 0.238 0.000 2.452 174 L HA 0.105 4.445 4.340 -0.000 0.000 0.267 174 L C 0.518 177.495 176.870 0.178 0.000 1.188 174 L CA 0.296 55.226 54.840 0.151 0.000 0.821 174 L CB 0.488 42.584 42.059 0.062 0.000 1.102 174 L HN -0.077 nan 8.230 nan 0.000 0.470 175 K N 1.971 122.424 120.400 0.089 0.000 2.340 175 K HA 0.362 4.682 4.320 -0.000 0.000 0.244 175 K C -1.936 174.690 176.600 0.044 0.000 0.973 175 K CA -1.927 54.414 56.287 0.091 0.000 0.828 175 K CB 1.528 34.080 32.500 0.086 0.000 1.226 175 K HN 0.078 nan 8.250 nan 0.000 0.437 176 P HA -0.025 nan 4.420 nan 0.000 0.216 176 P C -0.109 177.214 177.300 0.039 0.000 1.150 176 P CA 1.251 64.372 63.100 0.036 0.000 0.837 176 P CB 0.298 32.030 31.700 0.053 0.000 0.786 177 I N -0.542 120.075 120.570 0.078 0.000 2.468 177 I HA 0.296 4.466 4.170 -0.000 0.000 0.285 177 I C -0.494 175.738 176.117 0.190 0.000 1.039 177 I CA -0.605 60.775 61.300 0.132 0.000 1.074 177 I CB 1.829 39.927 38.000 0.164 0.000 1.228 177 I HN -0.093 nan 8.210 nan 0.000 0.436 178 Q N 5.151 125.074 119.800 0.205 0.000 2.426 178 Q HA 0.511 4.851 4.340 -0.000 0.000 0.278 178 Q C -1.729 174.233 176.000 -0.063 0.000 1.007 178 Q CA -1.264 54.613 55.803 0.123 0.000 0.850 178 Q CB 2.142 30.888 28.738 0.014 0.000 1.427 178 Q HN 0.360 nan 8.270 nan 0.000 0.391 179 K N 1.426 121.643 120.400 -0.304 0.000 2.319 179 K HA 0.185 4.505 4.320 -0.000 0.000 0.265 179 K C 0.188 176.530 176.600 -0.430 0.000 1.000 179 K CA 0.445 56.397 56.287 -0.558 0.000 0.943 179 K CB 0.590 32.759 32.500 -0.552 0.000 0.950 179 K HN 0.777 nan 8.250 nan 0.000 0.485 180 T N -0.613 113.602 114.554 -0.566 0.000 2.734 180 T HA 0.016 4.366 4.350 -0.000 0.000 0.314 180 T C 0.254 174.730 174.700 -0.373 0.000 1.057 180 T CA -0.787 60.947 62.100 -0.611 0.000 1.047 180 T CB 0.450 68.820 68.868 -0.830 0.000 0.991 180 T HN 0.347 nan 8.240 nan 0.000 0.540 181 D N 0.023 120.234 120.400 -0.316 0.000 2.377 181 D HA 0.372 5.011 4.640 -0.000 0.000 0.245 181 D C 1.525 177.803 176.300 -0.038 0.000 1.196 181 D CA -0.059 53.855 54.000 -0.143 0.000 0.962 181 D CB 0.672 41.411 40.800 -0.102 0.000 1.127 181 D HN 0.695 nan 8.370 nan 0.000 0.471 182 A N 1.621 124.428 122.820 -0.022 0.000 1.986 182 A HA -0.230 4.089 4.320 -0.000 0.000 0.220 182 A C 1.459 179.063 177.584 0.034 0.000 1.171 182 A CA 1.565 53.600 52.037 -0.003 0.000 0.640 182 A CB -0.575 18.418 19.000 -0.012 0.000 0.811 182 A HN 0.657 nan 8.150 nan 0.000 0.451 183 N N -2.281 116.466 118.700 0.079 0.000 2.398 183 N HA 0.007 4.746 4.740 -0.000 0.000 0.188 183 N C -0.165 175.382 175.510 0.063 0.000 1.122 183 N CA -0.069 53.022 53.050 0.067 0.000 0.866 183 N CB -0.170 38.354 38.487 0.061 0.000 0.970 183 N HN 0.571 nan 8.380 nan 0.000 0.462 184 W N 1.776 123.020 121.300 -0.093 0.000 2.576 184 W HA 0.533 5.193 4.660 -0.001 0.000 0.360 184 W C -1.865 174.611 176.519 -0.073 0.000 1.109 184 W CA -1.733 55.557 57.345 -0.092 0.000 1.237 184 W CB 0.406 29.740 29.460 -0.210 0.000 1.369 184 W HN -0.188 nan 8.180 nan 0.000 0.609 185 P HA -0.043 nan 4.420 nan 0.000 0.269 185 P C -0.608 176.764 177.300 0.121 0.000 1.215 185 P CA 0.062 63.295 63.100 0.221 0.000 0.780 185 P CB 0.788 32.721 31.700 0.390 0.000 0.898 186 D N 1.798 122.263 120.400 0.109 0.000 2.339 186 D HA 0.395 5.034 4.640 -0.000 0.000 0.241 186 D C -0.779 175.584 176.300 0.104 0.000 1.183 186 D CA -0.086 53.907 54.000 -0.012 0.000 0.859 186 D CB -0.590 40.220 40.800 0.016 0.000 1.067 186 D HN 0.283 nan 8.370 nan 0.000 0.484 187 F N 1.233 121.150 119.950 -0.055 0.000 2.773 187 F HA 0.440 4.967 4.527 0.000 0.000 0.314 187 F C -1.728 173.940 175.800 -0.219 0.000 1.160 187 F CA -1.472 56.483 58.000 -0.075 0.000 0.920 187 F CB 0.637 39.632 39.000 -0.008 0.000 1.323 187 F HN -0.003 nan 8.300 nan 0.000 0.457 188 Y N 1.680 122.000 120.300 0.034 0.000 2.316 188 Y HA 0.511 5.060 4.550 -0.001 0.000 0.331 188 Y C 0.503 176.369 175.900 -0.058 0.000 1.083 188 Y CA -0.260 57.758 58.100 -0.136 0.000 1.206 188 Y CB 1.004 39.238 38.460 -0.376 0.000 1.195 188 Y HN 0.349 nan 8.280 nan 0.000 0.497 189 R N 4.440 124.933 120.500 -0.011 0.000 2.298 189 R HA 0.398 4.738 4.340 -0.000 0.000 0.310 189 R C -1.231 175.034 176.300 -0.058 0.000 1.068 189 R CA -0.394 55.673 56.100 -0.055 0.000 0.957 189 R CB 0.480 30.673 30.300 -0.178 0.000 1.003 189 R HN 0.578 nan 8.270 nan 0.000 0.454 190 L N 3.912 125.069 121.223 -0.110 0.000 2.294 190 L HA 0.323 4.663 4.340 -0.000 0.000 0.283 190 L C -0.145 176.648 176.870 -0.129 0.000 1.015 190 L CA -0.324 54.452 54.840 -0.107 0.000 0.831 190 L CB 1.493 43.477 42.059 -0.125 0.000 1.217 190 L HN 0.522 nan 8.230 nan 0.000 0.420 191 Q N 4.617 124.361 119.800 -0.093 0.000 2.907 191 Q HA 0.257 4.597 4.340 -0.000 0.000 0.262 191 Q C -2.085 173.868 176.000 -0.079 0.000 0.997 191 Q CA -1.449 54.282 55.803 -0.118 0.000 0.797 191 Q CB 1.803 30.468 28.738 -0.123 0.000 1.228 191 Q HN 0.369 nan 8.270 nan 0.000 0.466 192 P HA 0.030 nan 4.420 nan 0.000 0.262 192 P C 0.217 177.509 177.300 -0.013 0.000 1.304 192 P CA 0.091 63.193 63.100 0.003 0.000 0.859 192 P CB 0.388 32.090 31.700 0.004 0.000 1.310 193 L N -1.225 119.895 121.223 -0.171 0.000 2.728 193 L HA 0.268 4.608 4.340 -0.000 0.000 0.238 193 L C 1.600 178.308 176.870 -0.269 0.000 1.143 193 L CA 0.367 54.996 54.840 -0.353 0.000 0.937 193 L CB -0.602 41.181 42.059 -0.459 0.000 1.225 193 L HN -0.168 nan 8.230 nan 0.000 0.507 194 L N -0.137 120.971 121.223 -0.193 0.000 2.042 194 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 194 L C 2.361 179.133 176.870 -0.163 0.000 1.076 194 L CA 1.548 56.195 54.840 -0.322 0.000 0.749 194 L CB -0.727 40.988 42.059 -0.573 0.000 0.893 194 L HN 0.550 nan 8.230 nan 0.000 0.432 195 H N -3.066 116.054 119.070 0.083 0.000 2.556 195 H HA -0.062 4.493 4.556 -0.000 0.000 0.268 195 H C -0.072 175.321 175.328 0.108 0.000 0.996 195 H CA -0.409 55.721 56.048 0.136 0.000 1.157 195 H CB -0.652 29.156 29.762 0.076 0.000 1.355 195 H HN 0.195 nan 8.280 nan 0.000 0.597 196 W N 4.143 125.207 121.300 -0.393 0.000 2.266 196 W HA 0.134 4.794 4.660 -0.000 0.000 0.317 196 W C 0.509 176.947 176.519 -0.135 0.000 1.310 196 W CA -0.380 56.809 57.345 -0.259 0.000 1.207 196 W CB 0.400 29.665 29.460 -0.326 0.000 1.199 196 W HN 0.319 nan 8.180 nan 0.000 0.544 197 N N 1.679 120.416 118.700 0.060 0.000 2.478 197 N HA 0.244 4.984 4.740 -0.000 0.000 0.275 197 N C 0.501 176.036 175.510 0.042 0.000 1.221 197 N CA -0.646 52.433 53.050 0.047 0.000 0.979 197 N CB 0.342 38.849 38.487 0.034 0.000 1.202 197 N HN 0.321 nan 8.380 nan 0.000 0.564 198 L N 0.068 121.296 121.223 0.009 0.000 2.042 198 L HA 0.015 4.355 4.340 -0.000 0.000 0.210 198 L C 2.121 178.981 176.870 -0.018 0.000 1.076 198 L CA 2.217 57.008 54.840 -0.082 0.000 0.749 198 L CB -1.353 40.693 42.059 -0.021 0.000 0.893 198 L HN 0.802 nan 8.230 nan 0.000 0.432 199 A N -0.498 122.437 122.820 0.192 0.000 1.933 199 A HA -0.251 4.068 4.320 -0.000 0.000 0.218 199 A C 2.018 179.776 177.584 0.291 0.000 1.175 199 A CA 2.067 54.349 52.037 0.408 0.000 0.628 199 A CB -0.980 18.245 19.000 0.375 0.000 0.814 199 A HN 0.709 nan 8.150 nan 0.000 0.444 200 N N 0.084 118.874 118.700 0.151 0.000 2.142 200 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 200 N C 1.505 177.177 175.510 0.271 0.000 1.023 200 N CA 1.312 54.428 53.050 0.109 0.000 0.852 200 N CB -0.209 38.173 38.487 -0.174 0.000 0.998 200 N HN 0.327 nan 8.380 nan 0.000 0.424 201 I N 0.498 121.201 120.570 0.221 0.000 2.127 201 I HA -0.273 3.897 4.170 -0.000 0.000 0.241 201 I C 1.882 177.983 176.117 -0.027 0.000 1.075 201 I CA 1.552 62.880 61.300 0.046 0.000 1.334 201 I CB -1.244 36.574 38.000 -0.303 0.000 1.040 201 I HN 0.353 nan 8.210 nan 0.000 0.405 202 W N 0.772 122.001 121.300 -0.118 0.000 2.355 202 W HA -0.222 4.438 4.660 -0.001 0.000 0.309 202 W C 3.127 179.291 176.519 -0.592 0.000 1.206 202 W CA 1.011 58.102 57.345 -0.424 0.000 1.284 202 W CB -0.662 28.388 29.460 -0.684 0.000 1.145 202 W HN 0.060 nan 8.180 nan 0.000 0.502 203 S N 0.399 115.923 115.700 -0.295 0.000 2.359 203 S HA -0.303 4.166 4.470 -0.000 0.000 0.222 203 S C 1.752 176.512 174.600 0.267 0.000 1.038 203 S CA 1.829 60.044 58.200 0.025 0.000 1.051 203 S CB -0.812 62.625 63.200 0.395 0.000 0.944 203 S HN 0.235 nan 8.310 nan 0.000 0.433 204 F N 1.297 121.289 119.950 0.069 0.000 2.134 204 F HA 0.018 4.544 4.527 -0.001 0.000 0.299 204 F C 1.902 177.755 175.800 0.088 0.000 1.097 204 F CA 1.234 59.207 58.000 -0.046 0.000 1.264 204 F CB -0.530 38.403 39.000 -0.111 0.000 1.001 204 F HN 0.276 nan 8.300 nan 0.000 0.479 205 L N 0.039 121.325 121.223 0.106 0.000 2.093 205 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 205 L C 2.077 178.917 176.870 -0.050 0.000 1.085 205 L CA 1.682 56.533 54.840 0.018 0.000 0.755 205 L CB -0.821 41.299 42.059 0.102 0.000 0.904 205 L HN 0.182 nan 8.230 nan 0.000 0.435 206 L N -2.366 118.819 121.223 -0.065 0.000 2.109 206 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 206 L C 2.411 179.244 176.870 -0.061 0.000 1.086 206 L CA 1.169 55.920 54.840 -0.149 0.000 0.760 206 L CB -0.740 41.164 42.059 -0.259 0.000 0.910 206 L HN 0.286 nan 8.230 nan 0.000 0.437 207 Y N 0.900 121.167 120.300 -0.055 0.000 2.293 207 Y HA -0.269 4.281 4.550 -0.000 0.000 0.291 207 Y C 2.872 178.717 175.900 -0.092 0.000 1.137 207 Y CA 1.324 59.427 58.100 0.004 0.000 1.202 207 Y CB -0.159 38.453 38.460 0.252 0.000 0.990 207 Y HN 0.255 nan 8.280 nan 0.000 0.537 208 S N 0.132 115.717 115.700 -0.192 0.000 2.440 208 S HA -0.247 4.223 4.470 -0.000 0.000 0.238 208 S C 1.400 175.913 174.600 -0.146 0.000 1.010 208 S CA 1.181 59.223 58.200 -0.264 0.000 0.972 208 S CB -0.663 62.339 63.200 -0.329 0.000 0.774 208 S HN 0.718 nan 8.310 nan 0.000 0.501 209 N N 0.777 119.387 118.700 -0.150 0.000 2.741 209 N HA -0.143 4.597 4.740 -0.000 0.000 0.251 209 N C -1.108 174.464 175.510 0.103 0.000 1.112 209 N CA 1.110 54.097 53.050 -0.105 0.000 0.750 209 N CB -1.509 36.788 38.487 -0.317 0.000 1.119 209 N HN 0.634 nan 8.380 nan 0.000 0.561 210 E N 0.338 120.605 120.200 0.113 0.000 2.343 210 E HA 0.326 4.676 4.350 -0.000 0.000 0.269 210 E C -2.073 174.642 176.600 0.191 0.000 1.047 210 E CA -1.506 55.010 56.400 0.194 0.000 0.874 210 E CB 0.275 30.118 29.700 0.238 0.000 1.033 210 E HN 0.244 nan 8.360 nan 0.000 0.409 211 P HA 0.072 nan 4.420 nan 0.000 0.268 211 P C -0.330 177.249 177.300 0.465 0.000 1.204 211 P CA 0.278 63.542 63.100 0.274 0.000 0.768 211 P CB 0.252 32.097 31.700 0.243 0.000 0.842 212 I N -0.063 120.721 120.570 0.356 0.000 2.846 212 I HA 0.493 4.663 4.170 -0.000 0.000 0.307 212 I C -0.289 175.680 176.117 -0.247 0.000 1.053 212 I CA -1.412 60.022 61.300 0.224 0.000 1.050 212 I CB 1.809 39.961 38.000 0.254 0.000 1.239 212 I HN 0.281 nan 8.210 nan 0.000 0.439 213 C N 3.990 122.661 119.300 -1.048 0.000 2.437 213 C HA -0.021 4.439 4.460 -0.000 0.000 0.399 213 C C 1.807 176.599 174.990 -0.329 0.000 1.478 213 C CA 0.424 58.798 59.018 -1.072 0.000 1.538 213 C CB -0.728 26.389 27.740 -1.039 0.000 2.506 213 C HN 1.038 nan 8.230 nan 0.000 0.603 214 E N 2.841 122.928 120.200 -0.188 0.000 2.265 214 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 214 E C 1.727 178.353 176.600 0.043 0.000 0.996 214 E CA 1.287 57.708 56.400 0.035 0.000 0.832 214 E CB -0.143 29.602 29.700 0.074 0.000 0.756 214 E HN 0.884 nan 8.360 nan 0.000 0.491 215 L N -0.449 120.608 121.223 -0.277 0.000 2.081 215 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 215 L C 1.890 178.768 176.870 0.014 0.000 1.080 215 L CA 1.233 55.848 54.840 -0.376 0.000 0.754 215 L CB -0.591 40.840 42.059 -1.047 0.000 0.893 215 L HN 0.261 nan 8.230 nan 0.000 0.433 216 Y N -0.238 120.146 120.300 0.140 0.000 2.165 216 Y HA -0.275 4.274 4.550 -0.001 0.000 0.286 216 Y C 2.775 178.695 175.900 0.033 0.000 1.155 216 Y CA 1.320 59.553 58.100 0.220 0.000 1.164 216 Y CB -0.714 37.993 38.460 0.411 0.000 0.978 216 Y HN 0.088 nan 8.280 nan 0.000 0.513 217 R N -0.113 120.558 120.500 0.286 0.000 2.170 217 R HA -0.188 4.151 4.340 -0.000 0.000 0.242 217 R C 1.057 177.252 176.300 -0.175 0.000 1.145 217 R CA 1.538 57.661 56.100 0.039 0.000 0.984 217 R CB -1.052 29.391 30.300 0.239 0.000 0.869 217 R HN 0.454 nan 8.270 nan 0.000 0.455 218 Y N -1.384 118.934 120.300 0.031 0.000 2.493 218 Y HA 0.272 4.822 4.550 -0.000 0.000 0.275 218 Y C 1.392 177.261 175.900 -0.051 0.000 1.183 218 Y CA 0.412 58.537 58.100 0.042 0.000 1.258 218 Y CB 0.839 39.378 38.460 0.133 0.000 1.108 218 Y HN 0.320 nan 8.280 nan 0.000 0.521 219 G N -0.770 108.024 108.800 -0.010 0.000 2.179 219 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 219 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 219 G C -0.007 174.783 174.900 -0.183 0.000 0.990 219 G CA -0.654 44.366 45.100 -0.134 0.000 0.646 219 G HN 0.172 nan 8.290 nan 0.000 0.517 220 F N 1.489 121.422 119.950 -0.028 0.000 2.471 220 F HA 0.469 4.996 4.527 -0.000 0.000 0.353 220 F C 1.853 177.832 175.800 0.297 0.000 1.113 220 F CA 1.167 59.186 58.000 0.032 0.000 1.262 220 F CB 1.541 40.468 39.000 -0.122 0.000 1.146 220 F HN 0.106 nan 8.300 nan 0.000 0.578 221 T N -2.822 112.016 114.554 0.473 0.000 2.975 221 T HA 0.197 4.547 4.350 -0.000 0.000 0.261 221 T C 0.227 175.206 174.700 0.464 0.000 0.984 221 T CA -0.023 62.407 62.100 0.549 0.000 0.911 221 T CB 0.278 69.389 68.868 0.404 0.000 1.127 221 T HN 0.428 nan 8.240 nan 0.000 0.514 222 S N 0.739 116.682 115.700 0.405 0.000 2.575 222 S HA 0.669 5.139 4.470 -0.000 0.000 0.278 222 S C -1.511 173.260 174.600 0.285 0.000 1.139 222 S CA -0.875 57.507 58.200 0.304 0.000 0.954 222 S CB 1.013 64.339 63.200 0.210 0.000 1.054 222 S HN 0.387 nan 8.310 nan 0.000 0.483 223 L N 5.018 126.372 121.223 0.218 0.000 2.297 223 L HA 0.547 4.887 4.340 -0.000 0.000 0.277 223 L C 1.072 178.075 176.870 0.221 0.000 1.040 223 L CA -0.624 54.312 54.840 0.161 0.000 0.867 223 L CB 0.709 42.762 42.059 -0.011 0.000 1.244 223 L HN 0.825 nan 8.230 nan 0.000 0.433 224 G N 2.491 111.454 108.800 0.271 0.000 2.773 224 G HA2 0.177 4.137 3.960 -0.000 0.000 0.186 224 G HA3 0.177 4.137 3.960 -0.000 0.000 0.186 224 G C -0.098 174.905 174.900 0.171 0.000 1.411 224 G CA -0.541 44.673 45.100 0.191 0.000 1.054 224 G HN 0.654 nan 8.290 nan 0.000 0.579 225 N N -1.559 117.158 118.700 0.028 0.000 2.408 225 N HA 0.193 4.933 4.740 -0.000 0.000 0.260 225 N C 1.318 176.585 175.510 -0.406 0.000 1.242 225 N CA 0.263 53.224 53.050 -0.148 0.000 0.959 225 N CB 1.181 39.598 38.487 -0.116 0.000 1.201 225 N HN 0.568 nan 8.380 nan 0.000 0.511 226 V N -3.767 115.745 119.914 -0.670 0.000 2.626 226 V HA -0.115 4.005 4.120 -0.000 0.000 0.252 226 V C 1.885 177.768 176.094 -0.352 0.000 1.067 226 V CA 1.765 63.525 62.300 -0.901 0.000 1.081 226 V CB -0.927 30.488 31.823 -0.679 0.000 0.686 226 V HN 0.798 nan 8.190 nan 0.000 0.468 227 E N 1.660 121.742 120.200 -0.197 0.000 2.086 227 E HA -0.184 4.165 4.350 -0.000 0.000 0.190 227 E C 2.283 178.872 176.600 -0.019 0.000 0.975 227 E CA 1.592 57.942 56.400 -0.082 0.000 0.813 227 E CB 0.034 29.697 29.700 -0.062 0.000 0.768 227 E HN 0.956 nan 8.360 nan 0.000 0.457 228 E N -0.229 119.967 120.200 -0.007 0.000 2.318 228 E HA 0.008 4.358 4.350 -0.000 0.000 0.193 228 E C -0.023 176.640 176.600 0.106 0.000 0.998 228 E CA 0.386 56.811 56.400 0.043 0.000 0.859 228 E CB 0.024 29.747 29.700 0.038 0.000 0.812 228 E HN -0.119 nan 8.360 nan 0.000 0.492 229 T N 2.151 116.813 114.554 0.180 0.000 2.771 229 T HA 0.483 4.833 4.350 -0.000 0.000 0.291 229 T C -0.283 174.675 174.700 0.431 0.000 0.954 229 T CA -0.422 61.887 62.100 0.349 0.000 1.045 229 T CB 1.150 70.360 68.868 0.570 0.000 0.917 229 T HN 0.087 nan 8.240 nan 0.000 0.484 230 L N 4.108 125.464 121.223 0.222 0.000 2.323 230 L HA 0.541 4.880 4.340 -0.000 0.000 0.265 230 L C -2.367 174.168 176.870 -0.559 0.000 1.012 230 L CA -3.042 51.757 54.840 -0.068 0.000 0.820 230 L CB 1.853 43.861 42.059 -0.085 0.000 1.334 230 L HN 0.313 nan 8.230 nan 0.000 0.427 231 P HA -0.050 nan 4.420 nan 0.000 0.268 231 P C -0.895 175.956 177.300 -0.748 0.000 1.208 231 P CA -0.139 62.111 63.100 -1.416 0.000 0.777 231 P CB 0.317 30.849 31.700 -1.947 0.000 0.875 232 N N 3.452 121.905 118.700 -0.411 0.000 2.452 232 N HA 0.028 4.768 4.740 -0.000 0.000 0.266 232 N C -1.348 174.204 175.510 0.070 0.000 1.175 232 N CA -1.686 51.328 53.050 -0.060 0.000 0.945 232 N CB 0.444 38.990 38.487 0.098 0.000 1.063 232 N HN 0.237 nan 8.380 nan 0.000 0.472 233 P HA -0.129 nan 4.420 nan 0.000 0.222 233 P C 0.556 177.836 177.300 -0.034 0.000 1.147 233 P CA 1.316 64.449 63.100 0.055 0.000 0.790 233 P CB 0.096 31.735 31.700 -0.100 0.000 0.780 234 H N -0.693 118.450 119.070 0.122 0.000 2.559 234 H HA 0.152 4.708 4.556 -0.000 0.000 0.273 234 H C 1.626 177.033 175.328 0.131 0.000 1.000 234 H CA 0.622 56.733 56.048 0.105 0.000 1.195 234 H CB 0.016 29.830 29.762 0.087 0.000 1.368 234 H HN 0.250 nan 8.280 nan 0.000 0.592 235 L N 0.403 121.794 121.223 0.280 0.000 2.728 235 L HA 0.160 4.500 4.340 -0.000 0.000 0.238 235 L C 1.048 178.089 176.870 0.284 0.000 1.143 235 L CA -0.116 54.914 54.840 0.317 0.000 0.937 235 L CB 0.443 42.673 42.059 0.284 0.000 1.225 235 L HN -0.074 nan 8.230 nan 0.000 0.507 236 R N 2.214 122.779 120.500 0.108 0.000 2.401 236 R HA 0.114 4.454 4.340 -0.000 0.000 0.299 236 R C -0.171 175.994 176.300 -0.226 0.000 1.064 236 R CA -0.077 55.810 56.100 -0.354 0.000 1.000 236 R CB 0.579 30.686 30.300 -0.322 0.000 0.973 236 R HN 0.070 nan 8.270 nan 0.000 0.438 237 K N 3.680 123.840 120.400 -0.399 0.000 2.298 237 K HA 0.055 4.375 4.320 -0.000 0.000 0.280 237 K C -0.292 176.180 176.600 -0.213 0.000 1.032 237 K CA 0.018 56.116 56.287 -0.316 0.000 0.958 237 K CB 0.667 32.872 32.500 -0.491 0.000 0.978 237 K HN 0.687 nan 8.250 nan 0.000 0.472 238 D N 1.399 121.731 120.400 -0.113 0.000 2.599 238 D HA 0.107 4.746 4.640 -0.000 0.000 0.252 238 D C -0.238 176.031 176.300 -0.052 0.000 1.232 238 D CA -0.694 53.253 54.000 -0.089 0.000 0.819 238 D CB 1.231 41.986 40.800 -0.076 0.000 1.401 238 D HN 0.232 nan 8.370 nan 0.000 0.429 239 K N 0.260 120.631 120.400 -0.047 0.000 2.365 239 K HA 0.049 4.368 4.320 -0.000 0.000 0.199 239 K C 1.029 177.620 176.600 -0.016 0.000 1.045 239 K CA 1.076 57.344 56.287 -0.031 0.000 0.962 239 K CB -0.050 32.430 32.500 -0.033 0.000 0.759 239 K HN 0.379 nan 8.250 nan 0.000 0.469 240 N N -0.641 118.050 118.700 -0.014 0.000 2.197 240 N HA 0.055 4.794 4.740 -0.000 0.000 0.201 240 N C -0.427 175.084 175.510 0.002 0.000 1.148 240 N CA -0.228 52.818 53.050 -0.006 0.000 0.883 240 N CB 0.930 39.411 38.487 -0.009 0.000 1.012 240 N HN -0.138 nan 8.380 nan 0.000 0.507 241 S N 0.630 116.333 115.700 0.006 0.000 2.584 241 S HA 0.183 4.652 4.470 -0.000 0.000 0.273 241 S C 0.163 174.779 174.600 0.027 0.000 1.311 241 S CA -0.408 57.803 58.200 0.018 0.000 1.034 241 S CB 0.904 64.120 63.200 0.025 0.000 0.939 241 S HN 0.096 nan 8.310 nan 0.000 0.513 242 T N 5.419 119.989 114.554 0.026 0.000 2.829 242 T HA 0.176 4.526 4.350 -0.000 0.000 0.293 242 T C -2.104 172.617 174.700 0.035 0.000 0.970 242 T CA -0.671 61.444 62.100 0.025 0.000 1.168 242 T CB -0.181 68.697 68.868 0.017 0.000 0.911 242 T HN 0.372 nan 8.240 nan 0.000 0.535 243 P HA 0.214 nan 4.420 nan 0.000 0.269 243 P C -0.219 177.069 177.300 -0.019 0.000 1.215 243 P CA -0.459 62.687 63.100 0.077 0.000 0.780 243 P CB 0.465 32.228 31.700 0.105 0.000 0.898 244 L N 1.809 122.912 121.223 -0.200 0.000 2.395 244 L HA 0.331 4.671 4.340 -0.000 0.000 0.269 244 L C 0.816 177.641 176.870 -0.075 0.000 1.133 244 L CA -0.412 54.269 54.840 -0.264 0.000 0.812 244 L CB 0.363 42.069 42.059 -0.589 0.000 1.125 244 L HN 0.281 nan 8.230 nan 0.000 0.452 245 K N 1.929 122.317 120.400 -0.021 0.000 2.164 245 K HA 0.476 4.796 4.320 -0.000 0.000 0.258 245 K C -0.969 175.534 176.600 -0.162 0.000 0.951 245 K CA -0.872 55.404 56.287 -0.018 0.000 0.844 245 K CB 2.019 34.490 32.500 -0.049 0.000 1.099 245 K HN 0.207 nan 8.250 nan 0.000 0.435 246 L N 2.806 123.877 121.223 -0.254 0.000 2.305 246 L HA 0.207 4.547 4.340 -0.000 0.000 0.281 246 L C 0.380 177.007 176.870 -0.406 0.000 1.085 246 L CA 0.317 54.827 54.840 -0.551 0.000 0.813 246 L CB 0.713 42.512 42.059 -0.434 0.000 1.157 246 L HN 0.595 nan 8.230 nan 0.000 0.436 247 N N 3.703 122.005 118.700 -0.664 0.000 2.353 247 N HA 0.034 4.774 4.740 -0.000 0.000 0.185 247 N C -0.252 174.761 175.510 -0.829 0.000 1.098 247 N CA 0.700 53.242 53.050 -0.846 0.000 0.872 247 N CB 0.248 38.035 38.487 -1.166 0.000 0.970 247 N HN 0.562 nan 8.380 nan 0.000 0.467 248 F N 0.396 120.356 119.950 0.017 0.000 2.805 248 F HA 0.350 4.877 4.527 -0.000 0.000 0.317 248 F C 1.466 177.313 175.800 0.078 0.000 1.146 248 F CA -0.734 57.314 58.000 0.080 0.000 1.265 248 F CB 0.116 39.152 39.000 0.061 0.000 0.992 248 F HN -0.157 nan 8.300 nan 0.000 0.511 249 E N -0.002 120.290 120.200 0.155 0.000 2.077 249 E HA -0.249 4.100 4.350 -0.000 0.000 0.193 249 E C 1.620 178.318 176.600 0.163 0.000 0.989 249 E CA 1.741 58.219 56.400 0.130 0.000 0.800 249 E CB -0.160 29.596 29.700 0.092 0.000 0.746 249 E HN 0.607 nan 8.360 nan 0.000 0.452 250 W N 2.062 123.399 121.300 0.062 0.000 2.333 250 W HA -0.229 4.431 4.660 -0.000 0.000 0.316 250 W C 1.903 178.491 176.519 0.116 0.000 1.215 250 W CA 1.958 59.344 57.345 0.069 0.000 1.278 250 W CB 0.061 29.552 29.460 0.051 0.000 1.154 250 W HN -0.036 nan 8.180 nan 0.000 0.486 251 E N 0.227 120.723 120.200 0.493 0.000 2.085 251 E HA -0.242 4.107 4.350 -0.000 0.000 0.194 251 E C 2.009 178.650 176.600 0.069 0.000 0.994 251 E CA 2.250 58.899 56.400 0.415 0.000 0.801 251 E CB -0.625 29.384 29.700 0.515 0.000 0.743 251 E HN 0.365 nan 8.360 nan 0.000 0.453 252 I N 0.717 121.296 120.570 0.015 0.000 2.163 252 I HA -0.269 3.900 4.170 -0.000 0.000 0.240 252 I C 2.188 178.205 176.117 -0.168 0.000 1.081 252 I CA 1.333 62.574 61.300 -0.097 0.000 1.353 252 I CB -0.240 37.717 38.000 -0.072 0.000 1.054 252 I HN 0.100 nan 8.210 nan 0.000 0.407 253 E N 0.694 120.785 120.200 -0.182 0.000 2.110 253 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 253 E C 1.015 177.395 176.600 -0.367 0.000 0.988 253 E CA 1.367 57.623 56.400 -0.239 0.000 0.804 253 E CB -0.139 29.430 29.700 -0.219 0.000 0.745 253 E HN 0.513 nan 8.360 nan 0.000 0.458 254 N N 0.483 118.843 118.700 -0.566 0.000 2.251 254 N HA 0.020 4.760 4.740 -0.000 0.000 0.217 254 N C -0.476 174.717 175.510 -0.528 0.000 1.124 254 N CA -0.224 52.429 53.050 -0.662 0.000 0.843 254 N CB 0.317 37.982 38.487 -1.370 0.000 1.024 254 N HN 0.113 nan 8.380 nan 0.000 0.501 255 R N 0.148 120.366 120.500 -0.471 0.000 2.811 255 R HA -0.065 4.275 4.340 -0.000 0.000 0.265 255 R C -0.496 175.433 176.300 -0.619 0.000 1.026 255 R CA -0.229 55.509 56.100 -0.603 0.000 1.142 255 R CB 0.123 30.192 30.300 -0.386 0.000 1.027 255 R HN 0.129 nan 8.270 nan 0.000 0.465 256 Y N 2.171 121.967 120.300 -0.840 0.000 2.569 256 Y HA 0.044 4.594 4.550 -0.001 0.000 0.332 256 Y C -0.145 175.446 175.900 -0.515 0.000 1.120 256 Y CA 0.391 58.135 58.100 -0.594 0.000 1.416 256 Y CB 0.541 38.734 38.460 -0.444 0.000 1.210 256 Y HN 0.489 nan 8.280 nan 0.000 0.528 257 K N 5.415 125.337 120.400 -0.796 0.000 2.295 257 K HA 0.165 4.485 4.320 -0.000 0.000 0.270 257 K C -0.756 175.539 176.600 -0.509 0.000 1.011 257 K CA -0.194 55.741 56.287 -0.587 0.000 0.953 257 K CB 0.547 32.803 32.500 -0.408 0.000 0.956 257 K HN 0.766 nan 8.250 nan 0.000 0.477 258 H N 0.095 119.060 119.070 -0.174 0.000 2.651 258 H HA 0.164 4.720 4.556 -0.000 0.000 0.353 258 H C 0.006 175.288 175.328 -0.078 0.000 1.178 258 H CA -1.076 54.923 56.048 -0.082 0.000 1.224 258 H CB 1.535 31.278 29.762 -0.032 0.000 1.702 258 H HN 0.691 nan 8.280 nan 0.000 0.550 259 N N -0.475 118.288 118.700 0.105 0.000 3.124 259 N HA 0.067 4.807 4.740 -0.000 0.000 0.350 259 N C 0.556 176.077 175.510 0.018 0.000 1.411 259 N CA -0.619 52.452 53.050 0.034 0.000 0.729 259 N CB 0.343 38.840 38.487 0.017 0.000 1.379 259 N HN 0.435 nan 8.380 nan 0.000 0.599 260 E N -0.421 119.780 120.200 0.001 0.000 2.107 260 E HA -0.010 4.339 4.350 -0.000 0.000 0.191 260 E C 1.782 178.366 176.600 -0.025 0.000 0.982 260 E CA 0.668 57.062 56.400 -0.010 0.000 0.809 260 E CB -0.387 29.308 29.700 -0.008 0.000 0.756 260 E HN 0.396 nan 8.360 nan 0.000 0.459 261 V N 1.268 121.167 119.914 -0.024 0.000 2.307 261 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 261 V C 2.425 178.473 176.094 -0.077 0.000 1.045 261 V CA 2.271 64.548 62.300 -0.039 0.000 1.024 261 V CB -0.757 31.052 31.823 -0.024 0.000 0.651 261 V HN 0.403 nan 8.190 nan 0.000 0.449 262 T N -2.935 111.563 114.554 -0.094 0.000 3.086 262 T HA 0.109 4.459 4.350 -0.000 0.000 0.250 262 T C 0.808 175.240 174.700 -0.445 0.000 1.074 262 T CA -0.214 61.755 62.100 -0.219 0.000 0.988 262 T CB -0.117 68.667 68.868 -0.139 0.000 0.988 262 T HN 0.360 nan 8.240 nan 0.000 0.530 263 K N 1.794 122.065 120.400 -0.215 0.000 2.550 263 K HA 0.332 4.652 4.320 -0.000 0.000 0.280 263 K C -0.402 176.101 176.600 -0.162 0.000 0.987 263 K CA 0.187 56.398 56.287 -0.127 0.000 1.048 263 K CB 0.013 32.492 32.500 -0.035 0.000 0.879 263 K HN 0.432 nan 8.250 nan 0.000 0.491 264 A N 4.132 126.909 122.820 -0.072 0.000 2.454 264 A HA 0.456 4.776 4.320 -0.000 0.000 0.302 264 A C -1.287 176.306 177.584 0.015 0.000 1.079 264 A CA -0.774 51.233 52.037 -0.050 0.000 0.731 264 A CB 1.402 20.377 19.000 -0.041 0.000 1.299 264 A HN 0.828 nan 8.150 nan 0.000 0.413 265 E N 0.753 120.955 120.200 0.004 0.000 2.263 265 E HA 0.650 5.000 4.350 -0.000 0.000 0.264 265 E C -2.465 174.161 176.600 0.043 0.000 0.923 265 E CA -1.687 54.727 56.400 0.024 0.000 0.802 265 E CB 1.697 31.404 29.700 0.012 0.000 1.228 265 E HN 0.603 nan 8.360 nan 0.000 0.417 266 P HA 0.418 nan 4.420 nan 0.000 0.282 266 P C -1.331 176.016 177.300 0.079 0.000 1.259 266 P CA -0.527 62.621 63.100 0.080 0.000 0.826 266 P CB 0.892 32.640 31.700 0.080 0.000 1.064 267 I N 1.995 122.628 120.570 0.105 0.000 2.545 267 I HA 0.470 4.639 4.170 -0.000 0.000 0.292 267 I C -2.590 173.593 176.117 0.109 0.000 1.040 267 I CA -2.846 58.512 61.300 0.096 0.000 1.068 267 I CB 1.941 40.003 38.000 0.104 0.000 1.251 267 I HN 0.261 nan 8.210 nan 0.000 0.424 268 P HA 0.393 nan 4.420 nan 0.000 0.277 268 P C -0.515 176.812 177.300 0.045 0.000 1.271 268 P CA -0.437 62.720 63.100 0.095 0.000 0.795 268 P CB 0.338 32.084 31.700 0.077 0.000 1.101 269 I N -1.989 118.569 120.570 -0.020 0.000 3.194 269 I HA 0.385 4.555 4.170 -0.000 0.000 0.283 269 I C 0.475 176.552 176.117 -0.068 0.000 1.199 269 I CA -1.124 60.111 61.300 -0.108 0.000 1.328 269 I CB -0.266 37.550 38.000 -0.308 0.000 1.404 269 I HN 0.221 nan 8.210 nan 0.000 0.618 270 A N 2.234 125.017 122.820 -0.062 0.000 2.531 270 A HA 0.008 4.328 4.320 -0.000 0.000 0.236 270 A C 0.919 178.476 177.584 -0.044 0.000 1.062 270 A CA -0.069 51.949 52.037 -0.031 0.000 0.760 270 A CB -0.106 18.887 19.000 -0.011 0.000 0.995 270 A HN 0.886 nan 8.150 nan 0.000 0.501 271 D N 0.988 121.375 120.400 -0.022 0.000 2.133 271 D HA -0.219 4.421 4.640 -0.000 0.000 0.195 271 D C 1.903 178.192 176.300 -0.019 0.000 0.997 271 D CA 2.098 56.087 54.000 -0.018 0.000 0.840 271 D CB -0.146 40.652 40.800 -0.003 0.000 0.947 271 D HN 0.905 nan 8.370 nan 0.000 0.452 272 E N 0.465 120.659 120.200 -0.009 0.000 2.204 272 E HA -0.154 4.195 4.350 -0.000 0.000 0.194 272 E C 0.977 177.580 176.600 0.004 0.000 0.989 272 E CA 0.898 57.298 56.400 0.000 0.000 0.824 272 E CB -0.085 29.618 29.700 0.006 0.000 0.756 272 E HN 0.184 nan 8.360 nan 0.000 0.477 273 D N 1.093 121.486 120.400 -0.012 0.000 2.162 273 D HA -0.071 4.569 4.640 -0.000 0.000 0.203 273 D C 2.017 178.273 176.300 -0.074 0.000 0.967 273 D CA 0.398 54.389 54.000 -0.016 0.000 0.840 273 D CB -0.191 40.572 40.800 -0.063 0.000 0.972 273 D HN 0.136 nan 8.370 nan 0.000 0.482 274 L N 0.929 122.077 121.223 -0.126 0.000 2.012 274 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 274 L C 2.256 179.106 176.870 -0.034 0.000 1.073 274 L CA 1.319 56.079 54.840 -0.133 0.000 0.748 274 L CB -0.441 41.556 42.059 -0.104 0.000 0.891 274 L HN -0.140 nan 8.230 nan 0.000 0.431 275 V N -0.225 119.683 119.914 -0.011 0.000 2.282 275 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 275 V C 2.561 178.666 176.094 0.018 0.000 1.057 275 V CA 2.356 64.662 62.300 0.010 0.000 1.032 275 V CB -0.686 31.143 31.823 0.010 0.000 0.645 275 V HN 0.494 nan 8.190 nan 0.000 0.447 276 K N -0.525 119.892 120.400 0.029 0.000 2.148 276 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 276 K C 1.969 178.604 176.600 0.059 0.000 1.050 276 K CA 1.328 57.644 56.287 0.048 0.000 0.942 276 K CB -0.227 32.326 32.500 0.088 0.000 0.724 276 K HN 0.426 nan 8.250 nan 0.000 0.446 277 I N 1.127 121.738 120.570 0.068 0.000 2.286 277 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 277 I C 2.055 178.227 176.117 0.091 0.000 1.104 277 I CA 1.179 62.538 61.300 0.098 0.000 1.397 277 I CB -0.149 37.921 38.000 0.117 0.000 1.072 277 I HN 0.153 nan 8.210 nan 0.000 0.417 278 E N 0.985 121.228 120.200 0.072 0.000 2.058 278 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 278 E C 1.766 178.370 176.600 0.006 0.000 0.997 278 E CA 1.378 57.821 56.400 0.072 0.000 0.801 278 E CB -0.260 29.483 29.700 0.071 0.000 0.746 278 E HN 0.418 nan 8.360 nan 0.000 0.450 279 N N 0.798 119.466 118.700 -0.054 0.000 2.322 279 N HA -0.181 4.559 4.740 -0.000 0.000 0.189 279 N C 1.652 176.901 175.510 -0.435 0.000 1.012 279 N CA 0.840 53.765 53.050 -0.209 0.000 0.880 279 N CB -0.225 38.199 38.487 -0.105 0.000 0.967 279 N HN 0.216 nan 8.380 nan 0.000 0.439 280 L N -0.829 120.272 121.223 -0.204 0.000 2.217 280 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 280 L C 0.071 176.880 176.870 -0.102 0.000 1.107 280 L CA 0.661 55.430 54.840 -0.118 0.000 0.783 280 L CB -0.582 41.511 42.059 0.056 0.000 0.919 280 L HN 0.390 nan 8.230 nan 0.000 0.442 281 H N -1.211 117.882 119.070 0.038 0.000 2.861 281 H HA -0.152 4.404 4.556 -0.000 0.000 0.289 281 H C -0.277 175.034 175.328 -0.027 0.000 1.176 281 H CA 0.122 56.174 56.048 0.005 0.000 1.146 281 H CB -1.149 28.612 29.762 -0.000 0.000 1.330 281 H HN 0.375 nan 8.280 nan 0.000 0.379 282 E N 0.489 120.721 120.200 0.052 0.000 2.383 282 E HA 0.384 4.733 4.350 -0.000 0.000 0.275 282 E C -0.623 175.876 176.600 -0.169 0.000 0.918 282 E CA -0.738 55.597 56.400 -0.109 0.000 0.764 282 E CB 2.561 32.160 29.700 -0.168 0.000 1.252 282 E HN 0.186 nan 8.360 nan 0.000 0.449 283 D N -0.078 120.097 120.400 -0.374 0.000 2.419 283 D HA 0.516 5.155 4.640 -0.000 0.000 0.234 283 D C -1.456 174.445 176.300 -0.666 0.000 1.014 283 D CA -0.311 53.492 54.000 -0.328 0.000 0.919 283 D CB 0.968 41.623 40.800 -0.243 0.000 1.366 283 D HN 0.226 nan 8.370 nan 0.000 0.490 284 Y N 0.503 120.655 120.300 -0.248 0.000 2.512 284 Y HA 0.379 4.929 4.550 -0.000 0.000 0.348 284 Y C -0.476 175.193 175.900 -0.385 0.000 0.990 284 Y CA -0.987 56.954 58.100 -0.265 0.000 1.033 284 Y CB 1.172 39.522 38.460 -0.185 0.000 1.259 284 Y HN 0.272 nan 8.280 nan 0.000 0.461 285 Y N 3.628 123.801 120.300 -0.212 0.000 2.457 285 Y HA 0.133 4.683 4.550 -0.001 0.000 0.341 285 Y C -1.812 173.836 175.900 -0.421 0.000 1.240 285 Y CA -1.507 56.305 58.100 -0.479 0.000 1.437 285 Y CB -0.085 37.937 38.460 -0.730 0.000 1.328 285 Y HN 0.309 nan 8.280 nan 0.000 0.588 286 P HA -0.023 nan 4.420 nan 0.000 0.271 286 P C 0.632 177.505 177.300 -0.712 0.000 1.233 286 P CA 0.247 62.882 63.100 -0.775 0.000 0.789 286 P CB 0.695 31.411 31.700 -1.639 0.000 0.951 287 G N 0.639 109.057 108.800 -0.636 0.000 2.469 287 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 287 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 287 G C 1.021 175.550 174.900 -0.618 0.000 1.136 287 G CA 0.593 45.529 45.100 -0.273 0.000 0.759 287 G HN 0.717 nan 8.290 nan 0.000 0.562 288 W N -0.913 119.664 121.300 -1.206 0.000 2.747 288 W HA 0.210 4.870 4.660 -0.001 0.000 0.244 288 W C 1.189 177.510 176.519 -0.330 0.000 1.270 288 W CA -0.325 56.136 57.345 -1.473 0.000 1.333 288 W CB -0.650 28.152 29.460 -1.096 0.000 1.139 288 W HN 0.132 nan 8.180 nan 0.000 0.662 289 Y N 0.732 120.865 120.300 -0.278 0.000 2.529 289 Y HA 0.185 4.735 4.550 -0.001 0.000 0.290 289 Y C 0.816 176.715 175.900 -0.001 0.000 1.177 289 Y CA -0.139 57.895 58.100 -0.110 0.000 1.305 289 Y CB -0.320 37.997 38.460 -0.237 0.000 1.047 289 Y HN -0.058 nan 8.280 nan 0.000 0.522 290 L N 0.414 121.773 121.223 0.227 0.000 2.272 290 L HA 0.350 4.690 4.340 -0.000 0.000 0.289 290 L C 0.540 177.682 176.870 0.453 0.000 1.032 290 L CA -0.330 54.688 54.840 0.297 0.000 0.810 290 L CB 1.048 43.291 42.059 0.307 0.000 1.205 290 L HN 0.019 nan 8.230 nan 0.000 0.422 291 V N -0.218 119.883 119.914 0.312 0.000 3.346 291 V HA 0.397 4.516 4.120 -0.000 0.000 0.309 291 V C -0.005 176.202 176.094 0.189 0.000 1.457 291 V CA -0.259 62.239 62.300 0.331 0.000 1.069 291 V CB 0.406 32.401 31.823 0.288 0.000 0.944 291 V HN 0.714 nan 8.190 nan 0.000 0.449 292 D N 1.304 121.784 120.400 0.133 0.000 2.412 292 D HA 0.261 4.901 4.640 -0.000 0.000 0.224 292 D C 0.566 176.898 176.300 0.054 0.000 1.093 292 D CA 0.001 54.038 54.000 0.062 0.000 0.850 292 D CB 1.579 42.383 40.800 0.006 0.000 1.046 292 D HN 0.293 nan 8.370 nan 0.000 0.507 293 D N 2.279 122.708 120.400 0.047 0.000 2.182 293 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 293 D C 1.457 177.767 176.300 0.017 0.000 0.986 293 D CA 1.155 55.175 54.000 0.033 0.000 0.847 293 D CB 0.316 41.131 40.800 0.024 0.000 0.942 293 D HN 0.417 nan 8.370 nan 0.000 0.467 294 K N -0.074 120.327 120.400 0.001 0.000 2.360 294 K HA -0.015 4.305 4.320 -0.000 0.000 0.201 294 K C 1.210 177.800 176.600 -0.017 0.000 1.046 294 K CA 0.615 56.895 56.287 -0.012 0.000 0.945 294 K CB 0.149 32.636 32.500 -0.022 0.000 0.750 294 K HN 0.270 nan 8.250 nan 0.000 0.464 295 L N -0.191 121.016 121.223 -0.026 0.000 2.808 295 L HA 0.111 4.451 4.340 -0.000 0.000 0.246 295 L C 1.929 178.832 176.870 0.054 0.000 1.153 295 L CA -0.044 54.767 54.840 -0.047 0.000 0.956 295 L CB 0.135 42.057 42.059 -0.228 0.000 1.270 295 L HN 0.167 nan 8.230 nan 0.000 0.528 296 E N 1.476 121.717 120.200 0.068 0.000 2.110 296 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 296 E C 1.553 178.228 176.600 0.125 0.000 0.988 296 E CA 1.109 57.575 56.400 0.110 0.000 0.804 296 E CB 0.275 30.022 29.700 0.078 0.000 0.745 296 E HN 0.402 nan 8.360 nan 0.000 0.458 297 R N -0.484 120.074 120.500 0.098 0.000 2.426 297 R HA 0.242 4.582 4.340 -0.000 0.000 0.263 297 R C 1.579 177.946 176.300 0.110 0.000 0.961 297 R CA 0.331 56.494 56.100 0.104 0.000 1.086 297 R CB 0.545 30.890 30.300 0.075 0.000 1.186 297 R HN 0.086 nan 8.270 nan 0.000 0.537 298 A N 0.967 123.868 122.820 0.135 0.000 2.019 298 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 298 A C 1.522 179.176 177.584 0.117 0.000 1.164 298 A CA 1.284 53.419 52.037 0.164 0.000 0.644 298 A CB -0.219 18.974 19.000 0.321 0.000 0.805 298 A HN 0.347 nan 8.150 nan 0.000 0.449 299 G N 0.559 109.418 108.800 0.099 0.000 3.161 299 G HA2 0.488 4.447 3.960 -0.000 0.000 0.293 299 G HA3 0.488 4.447 3.960 -0.000 0.000 0.293 299 G C -0.164 174.780 174.900 0.073 0.000 0.893 299 G CA -0.494 44.631 45.100 0.042 0.000 1.756 299 G HN 0.183 nan 8.290 nan 0.000 0.549 300 R N 1.725 122.265 120.500 0.066 0.000 2.604 300 R HA 0.265 4.605 4.340 -0.000 0.000 0.281 300 R C -0.385 175.946 176.300 0.053 0.000 1.020 300 R CA -1.021 55.123 56.100 0.074 0.000 0.899 300 R CB 1.802 32.148 30.300 0.076 0.000 1.205 300 R HN 0.191 nan 8.270 nan 0.000 0.450 301 I N 2.296 122.897 120.570 0.051 0.000 2.752 301 I HA -0.070 4.100 4.170 -0.000 0.000 0.289 301 I C 1.096 177.233 176.117 0.033 0.000 1.197 301 I CA 0.329 61.651 61.300 0.037 0.000 1.432 301 I CB -0.050 37.969 38.000 0.032 0.000 1.359 301 I HN 0.306 nan 8.210 nan 0.000 0.571 302 K N 6.371 126.787 120.400 0.028 0.000 2.447 302 K HA 0.061 4.381 4.320 -0.000 0.000 0.281 302 K C -0.309 176.305 176.600 0.023 0.000 1.031 302 K CA 0.077 56.379 56.287 0.026 0.000 1.019 302 K CB 0.511 33.024 32.500 0.022 0.000 0.918 302 K HN 0.382 nan 8.250 nan 0.000 0.476 303 K N 3.743 124.158 120.400 0.025 0.000 2.400 303 K HA 0.410 4.729 4.320 -0.000 0.000 0.246 303 K C -0.703 175.910 176.600 0.022 0.000 0.995 303 K CA -0.794 55.507 56.287 0.022 0.000 0.840 303 K CB 1.801 34.316 32.500 0.025 0.000 1.293 303 K HN 0.707 nan 8.250 nan 0.000 0.445 304 K N 0.000 120.412 120.400 0.019 0.000 2.780 304 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 304 K CA 0.000 56.298 56.287 0.019 0.000 0.838 304 K CB 0.000 32.513 32.500 0.022 0.000 1.064 304 K HN 0.000 nan 8.250 nan 0.000 0.543