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 3bbc_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGAVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.050 52.037 0.021 0.000 0.836 2 A CB 0.000 19.021 19.000 0.035 0.000 0.831 3 N N -0.401 118.266 118.700 -0.056 0.000 2.254 3 N HA 0.123 4.860 4.740 -0.005 0.000 0.190 3 N C 0.552 176.009 175.510 -0.087 0.000 1.107 3 N CA 0.066 53.026 53.050 -0.150 0.000 0.869 3 N CB 0.340 38.542 38.487 -0.476 0.000 0.983 3 N HN 0.399 nan 8.380 nan 0.000 0.487 4 L N 1.366 122.561 121.223 -0.048 0.000 2.592 4 L HA 0.150 4.487 4.340 -0.005 0.000 0.227 4 L C 0.818 177.689 176.870 0.001 0.000 1.127 4 L CA 0.422 55.245 54.840 -0.028 0.000 0.884 4 L CB -0.908 41.129 42.059 -0.037 0.000 1.065 4 L HN 0.152 nan 8.230 nan 0.000 0.457 5 E N 1.167 121.379 120.200 0.020 0.000 2.442 5 E HA 0.091 4.438 4.350 -0.005 0.000 0.262 5 E C -0.286 176.331 176.600 0.029 0.000 1.004 5 E CA 0.093 56.510 56.400 0.029 0.000 0.928 5 E CB 0.508 30.233 29.700 0.041 0.000 0.937 5 E HN 0.171 nan 8.360 nan 0.000 0.446 6 R N 1.848 122.363 120.500 0.026 0.000 2.750 6 R HA 0.442 4.779 4.340 -0.005 0.000 0.281 6 R C -0.804 175.524 176.300 0.046 0.000 0.972 6 R CA -0.648 55.470 56.100 0.030 0.000 0.912 6 R CB 2.280 32.595 30.300 0.024 0.000 1.187 6 R HN 0.403 nan 8.270 nan 0.000 0.464 7 T N 0.973 115.561 114.554 0.057 0.000 2.916 7 T HA 0.546 4.893 4.350 -0.005 0.000 0.292 7 T C -1.638 173.160 174.700 0.163 0.000 1.055 7 T CA -0.614 61.542 62.100 0.093 0.000 1.009 7 T CB 0.714 69.601 68.868 0.033 0.000 1.118 7 T HN 0.363 nan 8.240 nan 0.000 0.497 8 F N 5.275 125.259 119.950 0.056 0.000 2.404 8 F HA 0.663 5.186 4.527 -0.007 0.000 0.354 8 F C -0.975 174.868 175.800 0.071 0.000 1.122 8 F CA -1.267 56.775 58.000 0.070 0.000 1.080 8 F CB 0.482 39.543 39.000 0.102 0.000 1.131 8 F HN 0.292 nan 8.300 nan 0.000 0.471 9 I N 6.118 126.337 120.570 -0.585 0.000 2.406 9 I HA 0.508 4.675 4.170 -0.005 0.000 0.290 9 I C -0.374 175.251 176.117 -0.821 0.000 0.999 9 I CA -0.801 60.183 61.300 -0.527 0.000 1.124 9 I CB 1.045 38.805 38.000 -0.400 0.000 1.289 9 I HN 0.721 nan 8.210 nan 0.000 0.441 10 A N 7.601 130.047 122.820 -0.623 0.000 2.318 10 A HA 0.754 5.071 4.320 -0.005 0.000 0.317 10 A C -0.380 177.083 177.584 -0.201 0.000 1.159 10 A CA -0.554 51.173 52.037 -0.515 0.000 0.799 10 A CB 0.840 19.466 19.000 -0.624 0.000 1.194 10 A HN 0.645 nan 8.150 nan 0.000 0.479 11 I N 3.246 123.739 120.570 -0.128 0.000 2.379 11 I HA 0.101 4.268 4.170 -0.005 0.000 0.290 11 I C 0.521 176.621 176.117 -0.028 0.000 1.063 11 I CA -0.116 61.164 61.300 -0.033 0.000 1.351 11 I CB 0.705 38.713 38.000 0.012 0.000 1.410 11 I HN 0.656 nan 8.210 nan 0.000 0.505 12 K N 7.394 127.785 120.400 -0.016 0.000 2.187 12 K HA 0.113 4.430 4.320 -0.005 0.000 0.247 12 K C -1.561 175.028 176.600 -0.019 0.000 1.019 12 K CA -1.154 55.093 56.287 -0.066 0.000 0.893 12 K CB 0.110 32.556 32.500 -0.089 0.000 1.025 12 K HN 0.239 nan 8.250 nan 0.000 0.500 13 P HA -0.217 nan 4.420 nan 0.000 0.218 13 P C 0.486 177.845 177.300 0.099 0.000 1.148 13 P CA 1.400 64.513 63.100 0.023 0.000 0.822 13 P CB 0.063 31.765 31.700 0.004 0.000 0.784 14 D N -1.096 119.405 120.400 0.168 0.000 2.178 14 D HA -0.087 4.550 4.640 -0.005 0.000 0.202 14 D C 2.179 178.542 176.300 0.105 0.000 0.974 14 D CA 1.555 55.651 54.000 0.161 0.000 0.841 14 D CB -1.499 39.428 40.800 0.211 0.000 0.953 14 D HN 0.143 nan 8.370 nan 0.000 0.478 15 G N 1.054 109.911 108.800 0.096 0.000 2.402 15 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.216 15 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.216 15 G C 1.904 176.827 174.900 0.039 0.000 1.162 15 G CA 1.163 46.296 45.100 0.055 0.000 0.777 15 G HN 0.287 nan 8.290 nan 0.000 0.539 16 V N 0.499 120.457 119.914 0.073 0.000 2.295 16 V HA -0.198 3.919 4.120 -0.005 0.000 0.246 16 V C 2.952 179.093 176.094 0.078 0.000 1.049 16 V CA 1.829 64.189 62.300 0.100 0.000 1.024 16 V CB -0.495 31.449 31.823 0.201 0.000 0.648 16 V HN 0.295 nan 8.190 nan 0.000 0.447 17 Q N 0.080 119.928 119.800 0.079 0.000 2.135 17 Q HA -0.160 4.177 4.340 -0.005 0.000 0.204 17 Q C 2.256 178.280 176.000 0.040 0.000 0.981 17 Q CA 1.435 57.277 55.803 0.064 0.000 0.856 17 Q CB -0.241 28.538 28.738 0.069 0.000 0.902 17 Q HN 0.607 nan 8.270 nan 0.000 0.425 18 R N -0.852 119.667 120.500 0.031 0.000 2.310 18 R HA 0.121 4.458 4.340 -0.005 0.000 0.202 18 R C 0.789 177.075 176.300 -0.024 0.000 0.933 18 R CA 0.503 56.610 56.100 0.011 0.000 1.054 18 R CB 0.390 30.703 30.300 0.021 0.000 0.985 18 R HN 0.308 nan 8.270 nan 0.000 0.489 19 G N 1.260 110.044 108.800 -0.027 0.000 2.171 19 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.238 19 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.238 19 G C 0.299 175.137 174.900 -0.104 0.000 1.039 19 G CA -0.235 44.834 45.100 -0.051 0.000 0.759 19 G HN 0.303 nan 8.290 nan 0.000 0.501 20 L N -0.211 120.936 121.223 -0.126 0.000 2.700 20 L HA 0.203 4.540 4.340 -0.005 0.000 0.234 20 L C 2.404 179.191 176.870 -0.139 0.000 1.156 20 L CA -0.223 54.482 54.840 -0.225 0.000 0.946 20 L CB 0.434 42.311 42.059 -0.303 0.000 1.216 20 L HN 0.190 nan 8.230 nan 0.000 0.493 21 V N 0.516 120.386 119.914 -0.073 0.000 2.307 21 V HA -0.182 3.934 4.120 -0.005 0.000 0.245 21 V C 2.578 178.662 176.094 -0.017 0.000 1.045 21 V CA 2.293 64.574 62.300 -0.030 0.000 1.024 21 V CB -0.899 30.905 31.823 -0.031 0.000 0.651 21 V HN 0.590 nan 8.190 nan 0.000 0.449 22 G N -0.532 108.248 108.800 -0.033 0.000 2.421 22 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.216 22 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.216 22 G C 1.459 176.363 174.900 0.007 0.000 1.171 22 G CA 0.672 45.769 45.100 -0.004 0.000 0.775 22 G HN 0.478 nan 8.290 nan 0.000 0.543 23 E N 0.465 120.636 120.200 -0.048 0.000 2.097 23 E HA -0.144 4.203 4.350 -0.005 0.000 0.196 23 E C 2.576 179.197 176.600 0.036 0.000 1.000 23 E CA 0.855 57.232 56.400 -0.038 0.000 0.804 23 E CB -0.249 29.311 29.700 -0.234 0.000 0.740 23 E HN 0.526 nan 8.360 nan 0.000 0.454 24 I N 0.750 121.333 120.570 0.021 0.000 2.142 24 I HA -0.272 3.895 4.170 -0.005 0.000 0.240 24 I C 2.538 178.772 176.117 0.195 0.000 1.078 24 I CA 0.955 62.324 61.300 0.115 0.000 1.343 24 I CB -0.260 37.789 38.000 0.081 0.000 1.046 24 I HN 0.034 nan 8.210 nan 0.000 0.405 25 I N 0.601 121.276 120.570 0.176 0.000 2.208 25 I HA -0.343 3.824 4.170 -0.005 0.000 0.245 25 I C 2.632 178.888 176.117 0.232 0.000 1.097 25 I CA 1.440 62.902 61.300 0.271 0.000 1.363 25 I CB -0.419 37.743 38.000 0.269 0.000 1.051 25 I HN 0.201 nan 8.210 nan 0.000 0.413 26 K N 1.016 121.507 120.400 0.151 0.000 2.074 26 K HA -0.223 4.094 4.320 -0.005 0.000 0.209 26 K C 2.316 178.953 176.600 0.062 0.000 1.048 26 K CA 1.523 57.875 56.287 0.108 0.000 0.926 26 K CB -0.033 32.511 32.500 0.075 0.000 0.713 26 K HN 0.249 nan 8.250 nan 0.000 0.444 27 R N -0.671 119.855 120.500 0.043 0.000 2.096 27 R HA -0.120 4.217 4.340 -0.005 0.000 0.235 27 R C 2.317 178.477 176.300 -0.233 0.000 1.127 27 R CA 1.565 57.619 56.100 -0.076 0.000 0.968 27 R CB -0.350 29.908 30.300 -0.069 0.000 0.861 27 R HN 0.218 nan 8.270 nan 0.000 0.440 28 F N 1.260 121.047 119.950 -0.272 0.000 2.113 28 F HA -0.114 4.410 4.527 -0.004 0.000 0.297 28 F C 2.424 178.067 175.800 -0.261 0.000 1.103 28 F CA 1.299 58.987 58.000 -0.520 0.000 1.248 28 F CB -0.222 37.811 39.000 -1.612 0.000 0.999 28 F HN 0.025 nan 8.300 nan 0.000 0.475 29 E N 0.145 120.403 120.200 0.096 0.000 2.038 29 E HA -0.314 4.033 4.350 -0.005 0.000 0.195 29 E C 2.209 178.861 176.600 0.085 0.000 1.000 29 E CA 1.631 58.173 56.400 0.237 0.000 0.803 29 E CB -0.490 29.369 29.700 0.264 0.000 0.750 29 E HN 0.585 nan 8.360 nan 0.000 0.448 30 Q N 1.141 120.945 119.800 0.008 0.000 2.226 30 Q HA -0.194 4.142 4.340 -0.005 0.000 0.204 30 Q C 1.899 177.824 176.000 -0.125 0.000 0.975 30 Q CA 1.409 57.187 55.803 -0.043 0.000 0.866 30 Q CB -0.106 28.607 28.738 -0.042 0.000 0.915 30 Q HN -0.069 nan 8.270 nan 0.000 0.440 31 K N 0.550 120.822 120.400 -0.213 0.000 2.288 31 K HA -0.006 4.311 4.320 -0.005 0.000 0.201 31 K C 1.074 177.404 176.600 -0.450 0.000 1.048 31 K CA 1.441 57.500 56.287 -0.380 0.000 0.956 31 K CB -0.248 31.915 32.500 -0.561 0.000 0.746 31 K HN 0.509 nan 8.250 nan 0.000 0.461 32 G N -1.386 107.246 108.800 -0.279 0.000 2.184 32 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.206 32 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.206 32 G C -0.124 174.756 174.900 -0.033 0.000 0.995 32 G CA -0.115 44.877 45.100 -0.180 0.000 0.651 32 G HN 0.123 nan 8.290 nan 0.000 0.511 33 F N 0.871 120.938 119.950 0.195 0.000 2.406 33 F HA 0.631 5.155 4.527 -0.005 0.000 0.327 33 F C 1.169 177.280 175.800 0.518 0.000 1.153 33 F CA -0.706 57.508 58.000 0.357 0.000 1.218 33 F CB 0.676 39.914 39.000 0.397 0.000 1.215 33 F HN 0.095 nan 8.300 nan 0.000 0.570 34 R N 2.254 123.157 120.500 0.672 0.000 2.294 34 R HA 0.477 4.814 4.340 -0.005 0.000 0.319 34 R C -1.275 175.124 176.300 0.164 0.000 0.984 34 R CA -1.025 55.295 56.100 0.367 0.000 0.861 34 R CB 0.871 31.225 30.300 0.089 0.000 1.104 34 R HN 0.595 nan 8.270 nan 0.000 0.451 35 L N 5.700 126.835 121.223 -0.146 0.000 2.360 35 L HA 0.110 4.447 4.340 -0.005 0.000 0.276 35 L C 0.070 176.780 176.870 -0.266 0.000 1.121 35 L CA 0.552 54.939 54.840 -0.756 0.000 0.845 35 L CB 1.618 43.188 42.059 -0.815 0.000 1.143 35 L HN 0.642 nan 8.230 nan 0.000 0.452 36 V N 4.483 124.169 119.914 -0.380 0.000 2.922 36 V HA 0.539 4.656 4.120 -0.005 0.000 0.242 36 V C 0.647 176.588 176.094 -0.254 0.000 1.094 36 V CA 0.756 62.931 62.300 -0.208 0.000 1.106 36 V CB -0.054 31.644 31.823 -0.208 0.000 0.799 36 V HN 0.906 nan 8.190 nan 0.000 0.474 37 A N -0.002 122.557 122.820 -0.435 0.000 2.604 37 A HA 0.870 5.187 4.320 -0.005 0.000 0.295 37 A C -1.184 176.171 177.584 -0.383 0.000 1.067 37 A CA -0.364 51.391 52.037 -0.469 0.000 0.683 37 A CB 2.179 20.610 19.000 -0.948 0.000 1.281 37 A HN 0.165 nan 8.150 nan 0.000 0.407 38 M N 1.688 121.259 119.600 -0.049 0.000 2.373 38 M HA 0.518 4.995 4.480 -0.005 0.000 0.290 38 M C -1.792 174.683 176.300 0.292 0.000 1.143 38 M CA -0.293 55.091 55.300 0.141 0.000 0.949 38 M CB 1.867 34.460 32.600 -0.012 0.000 1.756 38 M HN 0.943 nan 8.290 nan 0.000 0.494 39 K N 2.270 122.876 120.400 0.344 0.000 2.548 39 K HA 0.636 4.953 4.320 -0.005 0.000 0.282 39 K C -2.203 174.560 176.600 0.271 0.000 1.006 39 K CA -0.846 55.593 56.287 0.254 0.000 0.892 39 K CB 2.210 34.830 32.500 0.200 0.000 1.499 39 K HN 0.496 nan 8.250 nan 0.000 0.433 40 F N 2.695 122.678 119.950 0.055 0.000 2.477 40 F HA 0.616 5.140 4.527 -0.006 0.000 0.335 40 F C -1.356 174.462 175.800 0.031 0.000 1.130 40 F CA -0.763 57.260 58.000 0.039 0.000 0.948 40 F CB 1.235 40.251 39.000 0.027 0.000 1.154 40 F HN 0.638 nan 8.300 nan 0.000 0.439 41 L N 3.546 124.556 121.223 -0.356 0.000 2.622 41 L HA 0.612 4.949 4.340 -0.005 0.000 0.258 41 L C -1.580 175.097 176.870 -0.322 0.000 0.996 41 L CA -1.241 53.415 54.840 -0.306 0.000 0.858 41 L CB 2.064 44.047 42.059 -0.128 0.000 1.449 41 L HN 0.648 nan 8.230 nan 0.000 0.411 42 R N 2.135 122.484 120.500 -0.251 0.000 2.220 42 R HA 0.677 5.014 4.340 -0.005 0.000 0.340 42 R C -0.213 176.015 176.300 -0.121 0.000 1.076 42 R CA 0.072 56.073 56.100 -0.166 0.000 0.920 42 R CB 1.032 31.250 30.300 -0.137 0.000 1.062 42 R HN 0.888 nan 8.270 nan 0.000 0.469 43 A N 3.657 126.439 122.820 -0.064 0.000 2.440 43 A HA 0.193 4.510 4.320 -0.005 0.000 0.251 43 A C 0.254 177.791 177.584 -0.077 0.000 1.089 43 A CA -0.230 51.757 52.037 -0.082 0.000 0.779 43 A CB 0.409 19.443 19.000 0.057 0.000 1.022 43 A HN 0.911 nan 8.150 nan 0.000 0.492 44 S N 1.870 117.504 115.700 -0.110 0.000 2.593 44 S HA 0.135 4.602 4.470 -0.005 0.000 0.269 44 S C 0.720 175.306 174.600 -0.023 0.000 1.334 44 S CA 0.127 58.287 58.200 -0.066 0.000 1.015 44 S CB 0.628 63.781 63.200 -0.080 0.000 0.912 44 S HN 0.722 nan 8.310 nan 0.000 0.541 45 E N 1.024 121.213 120.200 -0.020 0.000 2.118 45 E HA -0.209 4.138 4.350 -0.005 0.000 0.195 45 E C 1.749 178.354 176.600 0.009 0.000 0.992 45 E CA 1.753 58.147 56.400 -0.009 0.000 0.804 45 E CB -0.167 29.529 29.700 -0.008 0.000 0.741 45 E HN 0.747 nan 8.360 nan 0.000 0.458 46 E N -0.157 120.047 120.200 0.007 0.000 2.051 46 E HA -0.195 4.152 4.350 -0.005 0.000 0.192 46 E C 1.873 178.476 176.600 0.005 0.000 0.991 46 E CA 1.218 57.627 56.400 0.014 0.000 0.799 46 E CB -0.385 29.314 29.700 -0.000 0.000 0.748 46 E HN 0.304 nan 8.360 nan 0.000 0.449 47 H N 0.208 119.187 119.070 -0.151 0.000 2.319 47 H HA -0.043 4.512 4.556 -0.002 0.000 0.299 47 H C 1.783 176.972 175.328 -0.232 0.000 1.092 47 H CA 1.614 57.500 56.048 -0.269 0.000 1.302 47 H CB -0.235 29.281 29.762 -0.409 0.000 1.373 47 H HN 0.090 nan 8.280 nan 0.000 0.497 48 L N -0.072 121.079 121.223 -0.120 0.000 2.093 48 L HA -0.142 4.195 4.340 -0.005 0.000 0.208 48 L C 2.445 179.389 176.870 0.123 0.000 1.085 48 L CA 1.333 56.162 54.840 -0.019 0.000 0.755 48 L CB -0.276 41.822 42.059 0.066 0.000 0.904 48 L HN 0.257 nan 8.230 nan 0.000 0.435 49 K N -0.575 119.893 120.400 0.113 0.000 2.097 49 K HA -0.175 4.141 4.320 -0.005 0.000 0.206 49 K C 2.229 178.957 176.600 0.213 0.000 1.049 49 K CA 0.934 57.404 56.287 0.304 0.000 0.933 49 K CB -0.062 32.618 32.500 0.300 0.000 0.717 49 K HN 0.235 nan 8.250 nan 0.000 0.442 50 Q N -0.001 119.813 119.800 0.024 0.000 2.079 50 Q HA -0.181 4.156 4.340 -0.005 0.000 0.200 50 Q C 2.048 177.990 176.000 -0.097 0.000 0.974 50 Q CA 1.600 57.367 55.803 -0.060 0.000 0.840 50 Q CB -0.438 28.209 28.738 -0.151 0.000 0.898 50 Q HN 0.512 nan 8.270 nan 0.000 0.430 51 H N -0.696 118.207 119.070 -0.278 0.000 2.353 51 H HA -0.151 4.403 4.556 -0.005 0.000 0.300 51 H C 0.400 175.566 175.328 -0.271 0.000 1.090 51 H CA 1.577 57.420 56.048 -0.343 0.000 1.327 51 H CB 0.010 29.504 29.762 -0.447 0.000 1.383 51 H HN 0.160 nan 8.280 nan 0.000 0.508 52 Y N -0.252 120.163 120.300 0.191 0.000 2.645 52 Y HA 0.144 4.690 4.550 -0.006 0.000 0.307 52 Y C 1.676 177.742 175.900 0.277 0.000 1.151 52 Y CA -0.232 58.029 58.100 0.269 0.000 1.291 52 Y CB -0.351 38.345 38.460 0.393 0.000 1.135 52 Y HN 0.296 nan 8.280 nan 0.000 0.523 53 I N -0.001 120.690 120.570 0.202 0.000 2.264 53 I HA -0.321 3.846 4.170 -0.005 0.000 0.248 53 I C 1.431 177.562 176.117 0.023 0.000 1.111 53 I CA 1.633 62.984 61.300 0.085 0.000 1.382 53 I CB 0.182 38.188 38.000 0.010 0.000 1.060 53 I HN 0.155 nan 8.210 nan 0.000 0.418 54 D N 0.489 120.924 120.400 0.057 0.000 2.354 54 D HA -0.110 4.527 4.640 -0.005 0.000 0.216 54 D C 1.631 177.957 176.300 0.043 0.000 0.970 54 D CA 1.135 55.160 54.000 0.042 0.000 0.905 54 D CB -0.009 40.829 40.800 0.065 0.000 0.903 54 D HN 0.423 nan 8.370 nan 0.000 0.508 55 L N 0.017 121.293 121.223 0.088 0.000 2.808 55 L HA 0.099 4.436 4.340 -0.005 0.000 0.246 55 L C 1.655 178.359 176.870 -0.276 0.000 1.153 55 L CA -0.188 54.684 54.840 0.053 0.000 0.956 55 L CB 0.327 42.583 42.059 0.329 0.000 1.270 55 L HN -0.113 nan 8.230 nan 0.000 0.528 56 K N -0.097 119.957 120.400 -0.577 0.000 2.211 56 K HA -0.186 4.131 4.320 -0.005 0.000 0.204 56 K C 1.108 177.218 176.600 -0.817 0.000 1.047 56 K CA 1.758 57.230 56.287 -1.357 0.000 0.935 56 K CB -0.582 31.369 32.500 -0.915 0.000 0.728 56 K HN 0.310 nan 8.250 nan 0.000 0.452 57 D N -0.153 119.985 120.400 -0.437 0.000 2.328 57 D HA -0.020 4.617 4.640 -0.005 0.000 0.221 57 D C -0.102 176.042 176.300 -0.260 0.000 1.072 57 D CA -0.128 53.702 54.000 -0.283 0.000 0.850 57 D CB 0.075 40.767 40.800 -0.181 0.000 0.922 57 D HN -0.050 nan 8.370 nan 0.000 0.516 58 R N 1.133 121.413 120.500 -0.366 0.000 2.457 58 R HA 0.274 4.611 4.340 -0.005 0.000 0.284 58 R C -1.548 174.482 176.300 -0.450 0.000 1.024 58 R CA -1.879 53.917 56.100 -0.507 0.000 1.025 58 R CB 0.370 30.048 30.300 -1.037 0.000 1.063 58 R HN -0.038 nan 8.270 nan 0.000 0.493 59 P HA -0.108 nan 4.420 nan 0.000 0.220 59 P C 0.879 178.164 177.300 -0.025 0.000 1.148 59 P CA 1.280 64.320 63.100 -0.101 0.000 0.803 59 P CB -0.065 31.644 31.700 0.014 0.000 0.782 60 F N -3.636 116.368 119.950 0.090 0.000 2.797 60 F HA 0.248 4.772 4.527 -0.006 0.000 0.302 60 F C 1.912 177.762 175.800 0.082 0.000 1.130 60 F CA -0.846 57.193 58.000 0.065 0.000 1.387 60 F CB -1.630 37.395 39.000 0.040 0.000 1.107 60 F HN -0.265 nan 8.300 nan 0.000 0.577 61 F N 3.138 122.955 119.950 -0.221 0.000 2.043 61 F HA -0.064 4.460 4.527 -0.005 0.000 0.297 61 F C -0.555 175.240 175.800 -0.008 0.000 1.121 61 F CA 1.729 59.663 58.000 -0.109 0.000 1.199 61 F CB -1.662 37.233 39.000 -0.173 0.000 0.968 61 F HN -0.077 nan 8.300 nan 0.000 0.478 62 P HA -0.147 nan 4.420 nan 0.000 0.215 62 P C 1.711 178.968 177.300 -0.070 0.000 1.157 62 P CA 2.432 65.508 63.100 -0.041 0.000 0.874 62 P CB -0.565 31.165 31.700 0.051 0.000 0.790 63 G N -0.504 108.297 108.800 0.002 0.000 2.422 63 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.218 63 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.218 63 G C 1.444 176.356 174.900 0.021 0.000 1.140 63 G CA 0.434 45.547 45.100 0.022 0.000 0.775 63 G HN 0.222 nan 8.290 nan 0.000 0.545 64 L N 0.893 122.101 121.223 -0.025 0.000 2.027 64 L HA 0.026 4.363 4.340 -0.005 0.000 0.206 64 L C 2.813 179.587 176.870 -0.161 0.000 1.074 64 L CA 1.538 56.325 54.840 -0.089 0.000 0.745 64 L CB -0.596 41.331 42.059 -0.219 0.000 0.898 64 L HN 0.060 nan 8.230 nan 0.000 0.433 65 V N 0.006 119.745 119.914 -0.291 0.000 2.358 65 V HA -0.269 3.848 4.120 -0.005 0.000 0.246 65 V C 2.659 178.709 176.094 -0.072 0.000 1.047 65 V CA 1.992 64.166 62.300 -0.210 0.000 1.035 65 V CB -0.772 30.837 31.823 -0.357 0.000 0.658 65 V HN 0.531 nan 8.190 nan 0.000 0.452 66 K N -0.497 119.877 120.400 -0.044 0.000 2.009 66 K HA -0.271 4.046 4.320 -0.005 0.000 0.210 66 K C 2.337 178.993 176.600 0.092 0.000 1.049 66 K CA 2.199 58.498 56.287 0.019 0.000 0.929 66 K CB -0.424 32.091 32.500 0.024 0.000 0.714 66 K HN 0.482 nan 8.250 nan 0.000 0.440 67 Y N 1.174 121.454 120.300 -0.033 0.000 2.097 67 Y HA -0.216 4.331 4.550 -0.005 0.000 0.282 67 Y C 1.938 177.847 175.900 0.014 0.000 1.152 67 Y CA 1.681 59.776 58.100 -0.009 0.000 1.136 67 Y CB -0.345 38.108 38.460 -0.013 0.000 0.975 67 Y HN 0.076 nan 8.280 nan 0.000 0.498 68 M N 0.448 119.966 119.600 -0.136 0.000 2.460 68 M HA -0.158 4.319 4.480 -0.005 0.000 0.263 68 M C 1.705 177.958 176.300 -0.079 0.000 1.071 68 M CA 1.194 56.360 55.300 -0.224 0.000 1.096 68 M CB -1.197 31.380 32.600 -0.038 0.000 1.408 68 M HN 0.504 nan 8.290 nan 0.000 0.463 69 N N 0.336 119.018 118.700 -0.029 0.000 2.280 69 N HA -0.036 4.701 4.740 -0.005 0.000 0.192 69 N C 1.143 176.647 175.510 -0.010 0.000 1.109 69 N CA 0.534 53.573 53.050 -0.018 0.000 0.855 69 N CB 0.450 38.928 38.487 -0.014 0.000 0.974 69 N HN 0.287 nan 8.380 nan 0.000 0.482 70 S N -1.113 114.595 115.700 0.013 0.000 2.522 70 S HA 0.241 4.708 4.470 -0.005 0.000 0.227 70 S C 0.892 175.506 174.600 0.023 0.000 0.986 70 S CA 0.233 58.457 58.200 0.040 0.000 0.929 70 S CB 0.384 63.645 63.200 0.101 0.000 0.769 70 S HN 0.321 nan 8.310 nan 0.000 0.529 71 G N 0.944 109.741 108.800 -0.005 0.000 2.550 71 G HA2 0.549 4.506 3.960 -0.005 0.000 0.293 71 G HA3 0.549 4.506 3.960 -0.005 0.000 0.293 71 G C -3.516 171.335 174.900 -0.082 0.000 1.402 71 G CA -1.273 43.813 45.100 -0.022 0.000 0.784 71 G HN 0.038 nan 8.290 nan 0.000 0.482 72 P HA 0.375 nan 4.420 nan 0.000 0.269 72 P C 0.136 177.312 177.300 -0.207 0.000 1.215 72 P CA -0.053 62.837 63.100 -0.350 0.000 0.780 72 P CB 1.367 32.548 31.700 -0.865 0.000 0.898 73 V N -0.279 119.520 119.914 -0.191 0.000 2.919 73 V HA 0.584 4.701 4.120 -0.005 0.000 0.316 73 V C -0.338 175.790 176.094 0.056 0.000 1.077 73 V CA -1.053 61.224 62.300 -0.038 0.000 0.977 73 V CB 1.973 33.776 31.823 -0.035 0.000 1.039 73 V HN 0.222 nan 8.190 nan 0.000 0.441 74 V N 2.570 122.561 119.914 0.127 0.000 2.328 74 V HA 0.763 4.879 4.120 -0.005 0.000 0.278 74 V C 0.638 176.727 176.094 -0.008 0.000 1.021 74 V CA 0.071 62.474 62.300 0.171 0.000 0.838 74 V CB 0.803 32.727 31.823 0.168 0.000 0.999 74 V HN 1.303 nan 8.190 nan 0.000 0.447 75 A N 7.020 129.855 122.820 0.026 0.000 2.290 75 A HA 0.945 5.262 4.320 -0.005 0.000 0.310 75 A C -0.420 177.276 177.584 0.187 0.000 1.202 75 A CA -0.444 51.559 52.037 -0.056 0.000 0.837 75 A CB 0.768 19.813 19.000 0.075 0.000 1.139 75 A HN 0.824 nan 8.150 nan 0.000 0.509 76 M N 1.868 121.432 119.600 -0.059 0.000 2.531 76 M HA 0.455 4.931 4.480 -0.005 0.000 0.286 76 M C -1.348 174.846 176.300 -0.176 0.000 1.232 76 M CA -0.623 54.613 55.300 -0.107 0.000 0.877 76 M CB 2.669 35.190 32.600 -0.131 0.000 1.726 76 M HN 0.321 nan 8.290 nan 0.000 0.463 77 V N 1.144 120.822 119.914 -0.393 0.000 2.448 77 V HA 0.494 4.611 4.120 -0.005 0.000 0.295 77 V C -1.605 174.232 176.094 -0.428 0.000 1.025 77 V CA -0.466 61.657 62.300 -0.294 0.000 0.859 77 V CB 1.406 33.021 31.823 -0.348 0.000 0.988 77 V HN 0.790 nan 8.190 nan 0.000 0.431 78 W N 2.210 123.414 121.300 -0.160 0.000 2.666 78 W HA 0.639 5.296 4.660 -0.005 0.000 0.334 78 W C 0.053 176.512 176.519 -0.100 0.000 1.051 78 W CA -0.396 56.876 57.345 -0.122 0.000 1.224 78 W CB 1.526 30.876 29.460 -0.183 0.000 1.405 78 W HN 0.514 nan 8.180 nan 0.000 0.513 79 E N 1.773 122.101 120.200 0.214 0.000 2.212 79 E HA 0.739 5.086 4.350 -0.005 0.000 0.268 79 E C -0.139 176.638 176.600 0.295 0.000 0.902 79 E CA -0.589 55.900 56.400 0.147 0.000 0.779 79 E CB 1.740 31.482 29.700 0.070 0.000 1.172 79 E HN 0.679 nan 8.360 nan 0.000 0.409 80 G N 2.153 111.098 108.800 0.242 0.000 2.328 80 G HA2 0.158 4.115 3.960 -0.005 0.000 0.299 80 G HA3 0.158 4.115 3.960 -0.005 0.000 0.299 80 G C -1.571 173.530 174.900 0.335 0.000 1.435 80 G CA -0.980 44.387 45.100 0.445 0.000 0.865 80 G HN 0.561 nan 8.290 nan 0.000 0.601 81 L N 0.936 122.402 121.223 0.405 0.000 2.628 81 L HA 0.236 4.573 4.340 -0.005 0.000 0.274 81 L C 1.080 178.121 176.870 0.284 0.000 1.209 81 L CA 1.325 56.346 54.840 0.301 0.000 0.930 81 L CB -0.888 41.396 42.059 0.375 0.000 1.183 81 L HN 0.792 nan 8.230 nan 0.000 0.492 82 N N 1.669 120.469 118.700 0.166 0.000 2.696 82 N HA -0.254 4.483 4.740 -0.005 0.000 0.249 82 N C 1.009 176.582 175.510 0.106 0.000 1.090 82 N CA 0.693 53.818 53.050 0.125 0.000 0.716 82 N CB -0.890 37.670 38.487 0.122 0.000 1.020 82 N HN 0.538 nan 8.380 nan 0.000 0.548 83 V N -0.609 119.325 119.914 0.034 0.000 2.490 83 V HA -0.211 3.906 4.120 -0.005 0.000 0.250 83 V C 1.866 177.876 176.094 -0.139 0.000 1.061 83 V CA 2.129 64.281 62.300 -0.246 0.000 1.064 83 V CB -0.020 31.520 31.823 -0.471 0.000 0.670 83 V HN 0.370 nan 8.190 nan 0.000 0.461 84 V N 0.355 120.247 119.914 -0.037 0.000 2.233 84 V HA -0.312 3.804 4.120 -0.005 0.000 0.247 84 V C 2.430 178.529 176.094 0.008 0.000 1.050 84 V CA 2.765 65.063 62.300 -0.004 0.000 1.010 84 V CB -0.822 31.013 31.823 0.021 0.000 0.637 84 V HN 0.638 nan 8.190 nan 0.000 0.444 85 K N -0.441 119.973 120.400 0.024 0.000 2.025 85 K HA -0.168 4.149 4.320 -0.005 0.000 0.207 85 K C 2.210 178.831 176.600 0.036 0.000 1.049 85 K CA 1.972 58.277 56.287 0.030 0.000 0.933 85 K CB -0.351 32.171 32.500 0.036 0.000 0.714 85 K HN 0.481 nan 8.250 nan 0.000 0.438 86 T N 0.125 114.717 114.554 0.063 0.000 2.746 86 T HA -0.089 4.257 4.350 -0.005 0.000 0.267 86 T C 1.764 176.501 174.700 0.062 0.000 1.039 86 T CA 1.367 63.522 62.100 0.092 0.000 1.142 86 T CB -0.585 68.414 68.868 0.218 0.000 0.866 86 T HN 0.549 nan 8.240 nan 0.000 0.444 87 G N 1.180 109.999 108.800 0.032 0.000 2.440 87 G HA2 -0.111 3.846 3.960 -0.005 0.000 0.218 87 G HA3 -0.111 3.846 3.960 -0.005 0.000 0.218 87 G C 1.821 176.750 174.900 0.048 0.000 1.154 87 G CA 1.001 46.126 45.100 0.043 0.000 0.767 87 G HN 0.584 nan 8.290 nan 0.000 0.552 88 A N 0.107 122.942 122.820 0.025 0.000 1.877 88 A HA 0.058 4.375 4.320 -0.005 0.000 0.216 88 A C 2.616 180.205 177.584 0.008 0.000 1.186 88 A CA 1.855 53.900 52.037 0.013 0.000 0.620 88 A CB -0.729 18.274 19.000 0.005 0.000 0.822 88 A HN 0.272 nan 8.150 nan 0.000 0.443 89 V N -0.009 119.907 119.914 0.003 0.000 2.332 89 V HA -0.354 3.763 4.120 -0.005 0.000 0.248 89 V C 2.651 178.729 176.094 -0.027 0.000 1.055 89 V CA 2.421 64.716 62.300 -0.009 0.000 1.038 89 V CB -0.724 31.095 31.823 -0.007 0.000 0.651 89 V HN 0.596 nan 8.190 nan 0.000 0.450 90 M N -0.997 118.575 119.600 -0.047 0.000 2.229 90 M HA -0.123 4.354 4.480 -0.005 0.000 0.264 90 M C 2.062 178.335 176.300 -0.046 0.000 1.063 90 M CA 1.711 56.952 55.300 -0.098 0.000 1.114 90 M CB -0.366 32.087 32.600 -0.245 0.000 1.387 90 M HN 0.271 nan 8.290 nan 0.000 0.420 91 L N -0.549 120.678 121.223 0.007 0.000 2.109 91 L HA 0.043 4.379 4.340 -0.005 0.000 0.207 91 L C 1.353 178.241 176.870 0.030 0.000 1.086 91 L CA 0.935 55.805 54.840 0.049 0.000 0.760 91 L CB -1.021 41.076 42.059 0.064 0.000 0.910 91 L HN 0.564 nan 8.230 nan 0.000 0.437 92 G N -0.430 108.376 108.800 0.010 0.000 2.384 92 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.204 92 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.204 92 G C -0.854 174.051 174.900 0.009 0.000 1.237 92 G CA -0.744 44.358 45.100 0.003 0.000 1.060 92 G HN 0.036 nan 8.290 nan 0.000 0.514 93 E N -0.242 119.963 120.200 0.008 0.000 2.280 93 E HA 0.495 4.842 4.350 -0.005 0.000 0.261 93 E C 1.566 178.180 176.600 0.022 0.000 1.088 93 E CA 0.123 56.530 56.400 0.012 0.000 0.915 93 E CB 0.706 30.410 29.700 0.006 0.000 1.141 93 E HN 0.486 nan 8.360 nan 0.000 0.433 94 T N 0.754 115.323 114.554 0.025 0.000 2.720 94 T HA -0.159 4.188 4.350 -0.005 0.000 0.268 94 T C 0.946 175.664 174.700 0.030 0.000 1.037 94 T CA 1.163 63.285 62.100 0.036 0.000 1.144 94 T CB -0.162 68.726 68.868 0.034 0.000 0.864 94 T HN 0.255 nan 8.240 nan 0.000 0.444 95 N N 1.804 120.512 118.700 0.014 0.000 2.411 95 N HA 0.131 4.868 4.740 -0.005 0.000 0.259 95 N C -2.215 173.301 175.510 0.010 0.000 1.103 95 N CA -2.277 50.777 53.050 0.006 0.000 0.954 95 N CB 1.655 40.140 38.487 -0.004 0.000 1.085 95 N HN -0.054 nan 8.380 nan 0.000 0.485 96 P HA -0.096 nan 4.420 nan 0.000 0.218 96 P C 0.719 178.020 177.300 0.002 0.000 1.148 96 P CA 1.248 64.357 63.100 0.016 0.000 0.822 96 P CB 0.172 31.888 31.700 0.027 0.000 0.784 97 A N -0.137 122.682 122.820 -0.001 0.000 2.024 97 A HA -0.190 4.127 4.320 -0.005 0.000 0.220 97 A C 1.618 179.196 177.584 -0.009 0.000 1.164 97 A CA 1.843 53.876 52.037 -0.007 0.000 0.643 97 A CB -1.074 17.922 19.000 -0.007 0.000 0.806 97 A HN 0.129 nan 8.150 nan 0.000 0.451 98 D N -0.250 120.146 120.400 -0.007 0.000 2.349 98 D HA 0.117 4.754 4.640 -0.005 0.000 0.214 98 D C -0.087 176.207 176.300 -0.010 0.000 1.063 98 D CA 0.226 54.222 54.000 -0.008 0.000 0.847 98 D CB 0.223 41.020 40.800 -0.005 0.000 0.933 98 D HN 0.215 nan 8.370 nan 0.000 0.513 99 S N 1.621 117.315 115.700 -0.010 0.000 2.513 99 S HA 0.182 4.649 4.470 -0.005 0.000 0.276 99 S C 0.519 175.101 174.600 -0.029 0.000 1.254 99 S CA -0.669 57.522 58.200 -0.015 0.000 1.053 99 S CB 1.631 64.826 63.200 -0.009 0.000 0.958 99 S HN -0.064 nan 8.310 nan 0.000 0.491 100 K N 2.818 123.197 120.400 -0.034 0.000 2.202 100 K HA 0.301 4.618 4.320 -0.005 0.000 0.264 100 K C -2.623 173.939 176.600 -0.064 0.000 1.010 100 K CA -2.395 53.865 56.287 -0.043 0.000 0.940 100 K CB -0.262 32.213 32.500 -0.040 0.000 0.983 100 K HN 0.279 nan 8.250 nan 0.000 0.475 101 P HA -0.031 nan 4.420 nan 0.000 0.265 101 P C 0.705 177.945 177.300 -0.100 0.000 1.187 101 P CA 0.866 63.909 63.100 -0.096 0.000 0.766 101 P CB 0.385 32.037 31.700 -0.080 0.000 0.820 102 G N 1.115 109.834 108.800 -0.135 0.000 2.234 102 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.235 102 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.235 102 G C 0.378 175.206 174.900 -0.119 0.000 0.997 102 G CA 0.298 45.322 45.100 -0.126 0.000 0.623 102 G HN 0.831 nan 8.290 nan 0.000 0.514 103 T N -0.966 113.523 114.554 -0.108 0.000 2.874 103 T HA 0.703 5.050 4.350 -0.005 0.000 0.281 103 T C 1.732 176.385 174.700 -0.079 0.000 0.994 103 T CA -0.100 61.954 62.100 -0.077 0.000 1.015 103 T CB 1.630 70.469 68.868 -0.048 0.000 1.028 103 T HN 0.211 nan 8.240 nan 0.000 0.523 104 I N 0.601 121.176 120.570 0.009 0.000 2.163 104 I HA -0.154 4.012 4.170 -0.005 0.000 0.243 104 I C 3.093 179.292 176.117 0.138 0.000 1.085 104 I CA 1.357 62.741 61.300 0.140 0.000 1.347 104 I CB -0.277 37.849 38.000 0.210 0.000 1.044 104 I HN 0.677 nan 8.210 nan 0.000 0.408 105 R N 0.416 120.966 120.500 0.083 0.000 2.090 105 R HA -0.062 4.275 4.340 -0.005 0.000 0.228 105 R C 2.396 178.708 176.300 0.020 0.000 1.110 105 R CA 1.271 57.420 56.100 0.081 0.000 0.973 105 R CB -0.646 29.693 30.300 0.064 0.000 0.869 105 R HN 0.449 nan 8.270 nan 0.000 0.440 106 G N 1.221 109.999 108.800 -0.036 0.000 2.418 106 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.217 106 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.217 106 G C 0.865 175.678 174.900 -0.145 0.000 1.158 106 G CA 0.874 45.928 45.100 -0.076 0.000 0.771 106 G HN 0.211 nan 8.290 nan 0.000 0.545 107 D N -0.416 119.810 120.400 -0.290 0.000 2.213 107 D HA 0.065 4.702 4.640 -0.005 0.000 0.205 107 D C 1.295 177.294 176.300 -0.501 0.000 0.961 107 D CA 0.547 54.208 54.000 -0.565 0.000 0.853 107 D CB 0.020 40.165 40.800 -1.092 0.000 0.967 107 D HN 0.374 nan 8.370 nan 0.000 0.496 108 F N -0.289 119.668 119.950 0.013 0.000 2.746 108 F HA 0.200 4.724 4.527 -0.004 0.000 0.320 108 F C 0.774 176.589 175.800 0.024 0.000 1.097 108 F CA -0.774 57.238 58.000 0.020 0.000 1.195 108 F CB 0.216 39.232 39.000 0.027 0.000 1.056 108 F HN -0.022 nan 8.300 nan 0.000 0.562 109 C N -2.007 117.390 119.300 0.161 0.000 3.336 109 C HA 0.719 5.176 4.460 -0.005 0.000 0.339 109 C C 0.806 175.832 174.990 0.061 0.000 1.468 109 C CA -0.827 58.258 59.018 0.111 0.000 1.287 109 C CB 1.147 28.957 27.740 0.117 0.000 1.682 109 C HN 0.227 nan 8.230 nan 0.000 0.451 110 I N -0.219 120.376 120.570 0.043 0.000 4.046 110 I HA 0.229 4.396 4.170 -0.005 0.000 0.285 110 I C 0.614 176.736 176.117 0.008 0.000 1.183 110 I CA 0.324 61.636 61.300 0.020 0.000 1.337 110 I CB 0.149 38.158 38.000 0.016 0.000 1.478 110 I HN 0.779 nan 8.210 nan 0.000 0.452 111 Q N 1.016 120.817 119.800 0.002 0.000 2.309 111 Q HA 0.256 4.593 4.340 -0.005 0.000 0.264 111 Q C 0.589 176.576 176.000 -0.023 0.000 1.008 111 Q CA -0.213 55.578 55.803 -0.019 0.000 0.853 111 Q CB 3.098 31.814 28.738 -0.037 0.000 1.314 111 Q HN 0.073 nan 8.270 nan 0.000 0.448 112 V N 3.735 123.632 119.914 -0.029 0.000 2.392 112 V HA -0.157 3.960 4.120 -0.005 0.000 0.249 112 V C 1.359 177.425 176.094 -0.047 0.000 1.059 112 V CA 2.784 65.069 62.300 -0.025 0.000 1.051 112 V CB -0.333 31.468 31.823 -0.037 0.000 0.658 112 V HN 0.968 nan 8.190 nan 0.000 0.455 113 G N -0.609 108.121 108.800 -0.117 0.000 2.920 113 G HA2 0.001 3.958 3.960 -0.005 0.000 0.208 113 G HA3 0.001 3.958 3.960 -0.005 0.000 0.208 113 G C 0.867 175.472 174.900 -0.492 0.000 1.159 113 G CA -0.191 44.758 45.100 -0.251 0.000 0.784 113 G HN 0.406 nan 8.290 nan 0.000 0.535 114 R N 1.028 121.390 120.500 -0.232 0.000 2.653 114 R HA 0.126 4.463 4.340 -0.005 0.000 0.269 114 R C -0.210 176.127 176.300 0.061 0.000 1.603 114 R CA -0.340 55.679 56.100 -0.134 0.000 1.671 114 R CB 0.205 30.442 30.300 -0.105 0.000 1.300 114 R HN 0.379 nan 8.270 nan 0.000 0.668 115 N N 1.611 120.404 118.700 0.155 0.000 2.321 115 N HA 0.010 4.747 4.740 -0.005 0.000 0.242 115 N C 1.199 176.816 175.510 0.178 0.000 1.141 115 N CA -0.162 52.976 53.050 0.147 0.000 0.864 115 N CB -0.361 38.196 38.487 0.118 0.000 1.100 115 N HN 0.596 nan 8.380 nan 0.000 0.510 116 I N -3.723 116.970 120.570 0.205 0.000 3.780 116 I HA -0.376 3.791 4.170 -0.005 0.000 0.159 116 I C -0.457 175.735 176.117 0.125 0.000 0.404 116 I CA 1.499 62.896 61.300 0.162 0.000 1.233 116 I CB -1.256 36.824 38.000 0.134 0.000 1.073 116 I HN 0.252 nan 8.210 nan 0.000 0.236 117 I N -0.188 120.462 120.570 0.133 0.000 2.841 117 I HA 0.524 4.691 4.170 -0.005 0.000 0.298 117 I C -0.816 175.387 176.117 0.144 0.000 1.304 117 I CA -0.762 60.599 61.300 0.102 0.000 1.019 117 I CB 2.003 40.057 38.000 0.091 0.000 1.282 117 I HN 0.295 nan 8.210 nan 0.000 0.432 118 H N 4.897 123.969 119.070 0.003 0.000 2.524 118 H HA 0.829 5.383 4.556 -0.004 0.000 0.353 118 H C -0.824 174.500 175.328 -0.006 0.000 1.136 118 H CA -0.285 55.789 56.048 0.045 0.000 1.193 118 H CB 2.024 31.828 29.762 0.070 0.000 1.558 118 H HN 0.695 nan 8.280 nan 0.000 0.515 119 G N 2.112 110.593 108.800 -0.532 0.000 2.571 119 G HA2 0.379 4.336 3.960 -0.005 0.000 0.304 119 G HA3 0.379 4.336 3.960 -0.005 0.000 0.304 119 G C -1.036 173.571 174.900 -0.489 0.000 1.314 119 G CA -0.886 43.994 45.100 -0.366 0.000 0.975 119 G HN 0.697 nan 8.290 nan 0.000 0.485 120 S N 0.323 115.955 115.700 -0.113 0.000 2.558 120 S HA 0.085 4.552 4.470 -0.005 0.000 0.288 120 S C 1.083 175.674 174.600 -0.014 0.000 1.318 120 S CA 0.366 58.586 58.200 0.034 0.000 1.056 120 S CB 1.118 64.407 63.200 0.148 0.000 0.853 120 S HN 0.809 nan 8.310 nan 0.000 0.505 121 D N -0.076 120.337 120.400 0.021 0.000 2.350 121 D HA 0.053 4.690 4.640 -0.005 0.000 0.213 121 D C 0.489 176.810 176.300 0.034 0.000 1.031 121 D CA 0.138 54.151 54.000 0.023 0.000 0.861 121 D CB -0.017 40.808 40.800 0.042 0.000 0.926 121 D HN 0.428 nan 8.370 nan 0.000 0.520 122 S N -2.087 113.639 115.700 0.043 0.000 2.611 122 S HA 0.317 4.784 4.470 -0.005 0.000 0.268 122 S C 0.591 175.219 174.600 0.046 0.000 1.156 122 S CA -0.429 57.795 58.200 0.040 0.000 0.817 122 S CB 1.285 64.507 63.200 0.038 0.000 1.122 122 S HN -0.198 nan 8.310 nan 0.000 0.466 123 V N 2.078 122.016 119.914 0.040 0.000 2.295 123 V HA -0.165 3.952 4.120 -0.005 0.000 0.246 123 V C 2.808 178.926 176.094 0.041 0.000 1.049 123 V CA 2.427 64.751 62.300 0.040 0.000 1.024 123 V CB -0.976 30.867 31.823 0.033 0.000 0.648 123 V HN 1.029 nan 8.190 nan 0.000 0.447 124 K N 0.159 120.580 120.400 0.034 0.000 2.044 124 K HA -0.241 4.076 4.320 -0.005 0.000 0.210 124 K C 2.240 178.860 176.600 0.032 0.000 1.049 124 K CA 2.295 58.599 56.287 0.029 0.000 0.927 124 K CB -0.299 32.216 32.500 0.024 0.000 0.713 124 K HN 0.452 nan 8.250 nan 0.000 0.443 125 S N 0.339 116.064 115.700 0.042 0.000 2.406 125 S HA -0.051 4.416 4.470 -0.005 0.000 0.228 125 S C 1.982 176.625 174.600 0.072 0.000 1.020 125 S CA 0.899 59.127 58.200 0.047 0.000 0.965 125 S CB -0.167 63.073 63.200 0.066 0.000 0.798 125 S HN 0.545 nan 8.310 nan 0.000 0.488 126 A N 2.062 124.938 122.820 0.092 0.000 1.877 126 A HA -0.137 4.180 4.320 -0.005 0.000 0.216 126 A C 2.081 179.723 177.584 0.097 0.000 1.186 126 A CA 1.319 53.432 52.037 0.127 0.000 0.620 126 A CB -0.491 18.575 19.000 0.109 0.000 0.822 126 A HN 0.316 nan 8.150 nan 0.000 0.443 127 E N -0.133 120.106 120.200 0.064 0.000 2.110 127 E HA -0.203 4.144 4.350 -0.005 0.000 0.193 127 E C 1.973 178.596 176.600 0.040 0.000 0.988 127 E CA 1.479 57.910 56.400 0.052 0.000 0.804 127 E CB -0.345 29.377 29.700 0.037 0.000 0.745 127 E HN 0.767 nan 8.360 nan 0.000 0.458 128 K N 1.143 121.556 120.400 0.022 0.000 2.026 128 K HA -0.181 4.136 4.320 -0.005 0.000 0.208 128 K C 1.949 178.540 176.600 -0.015 0.000 1.048 128 K CA 1.615 57.899 56.287 -0.005 0.000 0.929 128 K CB 0.020 32.503 32.500 -0.027 0.000 0.713 128 K HN 0.032 nan 8.250 nan 0.000 0.439 129 E N 0.438 120.623 120.200 -0.025 0.000 2.072 129 E HA -0.149 4.198 4.350 -0.005 0.000 0.191 129 E C 2.107 178.642 176.600 -0.107 0.000 0.985 129 E CA 1.285 57.618 56.400 -0.111 0.000 0.801 129 E CB -0.085 29.511 29.700 -0.174 0.000 0.750 129 E HN 0.342 nan 8.360 nan 0.000 0.452 130 I N 0.919 121.508 120.570 0.033 0.000 2.127 130 I HA -0.309 3.858 4.170 -0.005 0.000 0.241 130 I C 2.402 178.659 176.117 0.233 0.000 1.075 130 I CA 1.014 62.439 61.300 0.207 0.000 1.334 130 I CB -0.238 37.868 38.000 0.178 0.000 1.040 130 I HN 0.005 nan 8.210 nan 0.000 0.405 131 S N 0.678 116.455 115.700 0.127 0.000 2.383 131 S HA -0.192 4.274 4.470 -0.005 0.000 0.229 131 S C 1.876 176.522 174.600 0.076 0.000 1.030 131 S CA 1.360 59.619 58.200 0.099 0.000 1.002 131 S CB -0.433 62.796 63.200 0.048 0.000 0.829 131 S HN 0.298 nan 8.310 nan 0.000 0.467 132 L N 0.204 121.450 121.223 0.039 0.000 1.994 132 L HA 0.006 4.343 4.340 -0.005 0.000 0.208 132 L C 1.712 178.563 176.870 -0.032 0.000 1.071 132 L CA 1.730 56.536 54.840 -0.057 0.000 0.745 132 L CB -0.674 41.279 42.059 -0.177 0.000 0.892 132 L HN 0.388 nan 8.230 nan 0.000 0.431 133 W N -1.767 119.459 121.300 -0.123 0.000 2.770 133 W HA 0.163 4.820 4.660 -0.005 0.000 0.256 133 W C 0.169 176.414 176.519 -0.457 0.000 1.291 133 W CA -0.151 57.067 57.345 -0.211 0.000 1.396 133 W CB -0.041 29.223 29.460 -0.327 0.000 1.114 133 W HN -0.112 nan 8.180 nan 0.000 0.637 134 F N 0.332 120.415 119.950 0.220 0.000 2.569 134 F HA 0.361 4.887 4.527 -0.003 0.000 0.312 134 F C 0.324 176.173 175.800 0.081 0.000 1.109 134 F CA -1.731 56.357 58.000 0.146 0.000 0.919 134 F CB 1.263 40.353 39.000 0.148 0.000 1.211 134 F HN -0.538 nan 8.300 nan 0.000 0.446 135 K N 3.287 123.827 120.400 0.234 0.000 2.154 135 K HA 0.238 4.555 4.320 -0.005 0.000 0.264 135 K C -1.878 174.811 176.600 0.148 0.000 1.008 135 K CA -1.424 54.949 56.287 0.142 0.000 0.937 135 K CB 0.803 33.358 32.500 0.092 0.000 1.002 135 K HN 0.221 nan 8.250 nan 0.000 0.469 136 P HA -0.246 nan 4.420 nan 0.000 0.217 136 P C 0.720 178.056 177.300 0.060 0.000 1.148 136 P CA 1.322 64.464 63.100 0.070 0.000 0.828 136 P CB 0.160 31.888 31.700 0.047 0.000 0.783 137 E N 0.009 120.247 120.200 0.063 0.000 2.482 137 E HA -0.126 4.221 4.350 -0.005 0.000 0.196 137 E C 1.049 177.686 176.600 0.061 0.000 1.047 137 E CA 0.811 57.241 56.400 0.050 0.000 0.869 137 E CB -0.588 29.137 29.700 0.041 0.000 0.836 137 E HN 0.407 nan 8.360 nan 0.000 0.520 138 E N 0.737 120.996 120.200 0.097 0.000 2.489 138 E HA 0.163 4.510 4.350 -0.005 0.000 0.193 138 E C 0.227 176.847 176.600 0.035 0.000 1.057 138 E CA -0.053 56.419 56.400 0.120 0.000 0.866 138 E CB 0.369 30.238 29.700 0.281 0.000 0.916 138 E HN 0.205 nan 8.360 nan 0.000 0.500 139 L N 2.383 123.607 121.223 0.002 0.000 2.257 139 L HA 0.284 4.621 4.340 -0.005 0.000 0.290 139 L C -0.212 176.648 176.870 -0.016 0.000 1.044 139 L CA -0.570 54.231 54.840 -0.065 0.000 0.810 139 L CB 1.323 43.341 42.059 -0.068 0.000 1.193 139 L HN -0.144 nan 8.230 nan 0.000 0.425 140 V N 2.081 121.996 119.914 0.001 0.000 2.465 140 V HA 0.186 4.303 4.120 -0.005 0.000 0.279 140 V C -0.031 176.142 176.094 0.132 0.000 1.045 140 V CA -0.528 61.821 62.300 0.082 0.000 0.938 140 V CB 1.855 33.745 31.823 0.111 0.000 0.986 140 V HN 0.606 nan 8.190 nan 0.000 0.467 141 D N 4.273 124.742 120.400 0.115 0.000 2.329 141 D HA 0.520 5.157 4.640 -0.005 0.000 0.232 141 D C -0.931 175.470 176.300 0.168 0.000 1.088 141 D CA -0.065 53.973 54.000 0.063 0.000 0.835 141 D CB 0.837 41.647 40.800 0.016 0.000 1.078 141 D HN 0.531 nan 8.370 nan 0.000 0.495 142 Y N 0.352 120.637 120.300 -0.025 0.000 2.656 142 Y HA 0.473 5.020 4.550 -0.005 0.000 0.334 142 Y C -1.426 174.469 175.900 -0.009 0.000 1.179 142 Y CA -1.377 56.714 58.100 -0.015 0.000 1.050 142 Y CB 1.011 39.466 38.460 -0.008 0.000 1.308 142 Y HN 0.121 nan 8.280 nan 0.000 0.456 143 K N 1.862 122.272 120.400 0.017 0.000 2.307 143 K HA 0.490 4.807 4.320 -0.005 0.000 0.263 143 K C -0.387 176.272 176.600 0.099 0.000 0.973 143 K CA -0.661 55.589 56.287 -0.062 0.000 0.846 143 K CB 1.466 33.930 32.500 -0.060 0.000 1.100 143 K HN 0.844 nan 8.250 nan 0.000 0.438 144 S N 3.024 118.781 115.700 0.095 0.000 2.552 144 S HA -0.057 4.410 4.470 -0.005 0.000 0.289 144 S C 1.609 176.347 174.600 0.230 0.000 1.304 144 S CA -0.457 57.879 58.200 0.227 0.000 1.063 144 S CB -0.034 63.316 63.200 0.250 0.000 0.848 144 S HN 0.835 nan 8.310 nan 0.000 0.499 145 C N 3.753 123.182 119.300 0.215 0.000 2.419 145 C HA 0.223 4.679 4.460 -0.005 0.000 0.283 145 C C 2.177 177.316 174.990 0.249 0.000 1.373 145 C CA 0.379 59.515 59.018 0.197 0.000 1.781 145 C CB -2.015 25.820 27.740 0.158 0.000 1.886 145 C HN 0.886 nan 8.230 nan 0.000 0.520 146 A N -0.646 122.329 122.820 0.257 0.000 2.275 146 A HA 0.132 4.449 4.320 -0.005 0.000 0.212 146 A C 1.734 179.491 177.584 0.288 0.000 1.201 146 A CA 0.729 52.948 52.037 0.304 0.000 0.843 146 A CB -1.092 18.030 19.000 0.203 0.000 0.873 146 A HN 0.783 nan 8.150 nan 0.000 0.492 147 H N 0.946 120.128 119.070 0.186 0.000 2.321 147 H HA -0.182 4.371 4.556 -0.005 0.000 0.295 147 H C 0.954 176.363 175.328 0.135 0.000 1.102 147 H CA 2.394 58.554 56.048 0.186 0.000 1.266 147 H CB 0.121 29.959 29.762 0.125 0.000 1.363 147 H HN 0.372 nan 8.280 nan 0.000 0.492 148 D N -1.169 119.285 120.400 0.090 0.000 2.371 148 D HA -0.087 4.550 4.640 -0.005 0.000 0.221 148 D C 1.055 177.051 176.300 -0.506 0.000 0.986 148 D CA 0.610 54.492 54.000 -0.197 0.000 0.899 148 D CB -0.301 40.322 40.800 -0.296 0.000 0.902 148 D HN 0.596 nan 8.370 nan 0.000 0.530 149 W N -0.446 120.849 121.300 -0.009 0.000 3.107 149 W HA 0.133 4.790 4.660 -0.006 0.000 0.293 149 W C 1.806 178.242 176.519 -0.139 0.000 1.239 149 W CA -0.155 57.158 57.345 -0.053 0.000 1.653 149 W CB 0.243 29.684 29.460 -0.032 0.000 1.068 149 W HN -0.219 nan 8.180 nan 0.000 0.615 150 V N -1.261 118.609 119.914 -0.073 0.000 2.825 150 V HA -0.003 4.114 4.120 -0.005 0.000 0.246 150 V C -0.291 175.394 176.094 -0.683 0.000 1.068 150 V CA 0.909 62.978 62.300 -0.385 0.000 1.088 150 V CB -0.495 31.053 31.823 -0.459 0.000 0.733 150 V HN -0.109 nan 8.190 nan 0.000 0.468 151 Y N -0.077 120.070 120.300 -0.255 0.000 2.409 151 Y HA 0.489 5.036 4.550 -0.005 0.000 0.343 151 Y C 0.538 176.341 175.900 -0.162 0.000 0.973 151 Y CA -1.277 56.685 58.100 -0.229 0.000 1.064 151 Y CB 1.102 39.341 38.460 -0.367 0.000 1.207 151 Y HN 0.036 nan 8.280 nan 0.000 0.452 152 E N 0.000 120.231 120.200 0.051 0.000 2.725 152 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 152 E CA 0.000 56.407 56.400 0.012 0.000 0.976 152 E CB 0.000 29.710 29.700 0.016 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440