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 3i6x_1_C DATA FIRST_RESID 28 DATA SEQUENCE AEEMDERRRQ NVAYEYLCHL EEAKRWMEAC LGEDLPPTTE LEEGLRNGVY DATA SEQUENCE LAKLGNFFSP KVVSLKKIYD REQTRYKATG LHFRHTDNVI QWLNAMDEIG DATA SEQUENCE LPKIFYPETT DIYDRKNMPR CIYCIHALSL YLFKLGLAPQ IQDLYGKVDF DATA SEQUENCE TEEEINNMKT ELEK 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.588 177.584 0.007 0.000 1.274 28 A CA 0.000 52.041 52.037 0.007 0.000 0.836 28 A CB 0.000 19.003 19.000 0.006 0.000 0.831 29 E N -0.036 120.168 120.200 0.007 0.000 2.299 29 E HA 0.210 4.560 4.350 -0.001 0.000 0.193 29 E C 1.604 178.210 176.600 0.009 0.000 0.998 29 E CA 1.907 58.311 56.400 0.007 0.000 0.851 29 E CB -0.988 28.716 29.700 0.006 0.000 0.795 29 E HN 1.165 nan 8.360 nan 0.000 0.492 30 E N -1.003 119.203 120.200 0.008 0.000 2.481 30 E HA 0.337 4.687 4.350 -0.001 0.000 0.195 30 E C 2.227 178.834 176.600 0.012 0.000 1.047 30 E CA 1.301 57.707 56.400 0.010 0.000 0.867 30 E CB -1.091 28.613 29.700 0.008 0.000 0.858 30 E HN 0.840 nan 8.360 nan 0.000 0.513 31 M N 0.395 120.002 119.600 0.012 0.000 2.132 31 M HA 0.086 4.566 4.480 -0.001 0.000 0.263 31 M C 2.266 178.576 176.300 0.017 0.000 1.065 31 M CA 2.456 57.765 55.300 0.014 0.000 1.122 31 M CB -1.641 30.967 32.600 0.013 0.000 1.365 31 M HN 0.707 nan 8.290 nan 0.000 0.411 32 D N 0.118 120.527 120.400 0.015 0.000 2.352 32 D HA 0.368 5.007 4.640 -0.001 0.000 0.232 32 D C 1.486 177.797 176.300 0.018 0.000 1.055 32 D CA 1.567 55.577 54.000 0.017 0.000 0.891 32 D CB -0.796 40.012 40.800 0.013 0.000 0.897 32 D HN 0.883 nan 8.370 nan 0.000 0.529 33 E N -1.556 118.655 120.200 0.018 0.000 2.485 33 E HA 0.402 4.751 4.350 -0.001 0.000 0.213 33 E C 2.091 178.704 176.600 0.023 0.000 0.923 33 E CA 0.843 57.255 56.400 0.019 0.000 1.054 33 E CB -0.473 29.237 29.700 0.015 0.000 1.077 33 E HN 0.659 nan 8.360 nan 0.000 0.509 34 R N 0.482 120.996 120.500 0.023 0.000 2.146 34 R HA 0.281 4.621 4.340 -0.001 0.000 0.206 34 R C 2.255 178.577 176.300 0.037 0.000 1.049 34 R CA 1.242 57.358 56.100 0.026 0.000 1.029 34 R CB -0.555 29.756 30.300 0.019 0.000 0.949 34 R HN 0.273 nan 8.270 nan 0.000 0.471 35 R N 0.941 121.463 120.500 0.037 0.000 2.096 35 R HA -0.024 4.316 4.340 -0.001 0.000 0.235 35 R C 2.243 178.577 176.300 0.057 0.000 1.127 35 R CA 2.035 58.163 56.100 0.048 0.000 0.968 35 R CB -0.551 29.772 30.300 0.038 0.000 0.861 35 R HN 0.510 nan 8.270 nan 0.000 0.440 36 R N -0.487 120.042 120.500 0.047 0.000 2.120 36 R HA -0.132 4.208 4.340 -0.001 0.000 0.234 36 R C 2.034 178.373 176.300 0.065 0.000 1.123 36 R CA 1.649 57.778 56.100 0.049 0.000 0.975 36 R CB -0.157 30.164 30.300 0.036 0.000 0.866 36 R HN 0.206 nan 8.270 nan 0.000 0.446 37 Q N 0.363 120.201 119.800 0.063 0.000 2.119 37 Q HA -0.102 4.237 4.340 -0.001 0.000 0.201 37 Q C 1.678 177.750 176.000 0.119 0.000 0.972 37 Q CA 1.616 57.463 55.803 0.074 0.000 0.847 37 Q CB -0.186 28.581 28.738 0.050 0.000 0.903 37 Q HN 0.324 nan 8.270 nan 0.000 0.433 38 N N -0.777 117.996 118.700 0.121 0.000 2.120 38 N HA -0.138 4.602 4.740 -0.001 0.000 0.188 38 N C 1.632 177.272 175.510 0.217 0.000 1.024 38 N CA 1.490 54.651 53.050 0.186 0.000 0.852 38 N CB -0.014 38.564 38.487 0.151 0.000 1.003 38 N HN 0.131 nan 8.380 nan 0.000 0.424 39 V N 1.812 121.815 119.914 0.148 0.000 2.255 39 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 39 V C 2.548 178.733 176.094 0.152 0.000 1.051 39 V CA 1.972 64.353 62.300 0.134 0.000 1.018 39 V CB -1.082 30.793 31.823 0.087 0.000 0.641 39 V HN 0.320 nan 8.190 nan 0.000 0.445 40 A N -0.777 122.125 122.820 0.137 0.000 1.892 40 A HA -0.319 4.001 4.320 -0.001 0.000 0.218 40 A C 2.189 179.826 177.584 0.088 0.000 1.188 40 A CA 2.440 54.554 52.037 0.128 0.000 0.631 40 A CB -0.890 18.166 19.000 0.093 0.000 0.822 40 A HN 0.677 nan 8.150 nan 0.000 0.447 41 Y N 0.859 121.171 120.300 0.019 0.000 2.145 41 Y HA -0.208 4.341 4.550 -0.001 0.000 0.286 41 Y C 2.225 178.125 175.900 0.001 0.000 1.145 41 Y CA 2.227 60.318 58.100 -0.015 0.000 1.148 41 Y CB -0.505 37.974 38.460 0.032 0.000 0.981 41 Y HN 0.507 nan 8.280 nan 0.000 0.507 42 E N -1.043 119.110 120.200 -0.079 0.000 2.058 42 E HA -0.307 4.043 4.350 -0.001 0.000 0.194 42 E C 2.080 178.498 176.600 -0.303 0.000 0.997 42 E CA 1.672 57.971 56.400 -0.168 0.000 0.801 42 E CB -0.617 29.128 29.700 0.075 0.000 0.746 42 E HN 0.714 nan 8.360 nan 0.000 0.450 43 Y N 1.145 121.340 120.300 -0.176 0.000 2.224 43 Y HA -0.223 4.326 4.550 -0.001 0.000 0.289 43 Y C 2.041 177.826 175.900 -0.191 0.000 1.146 43 Y CA 0.814 58.872 58.100 -0.070 0.000 1.182 43 Y CB 0.090 38.562 38.460 0.021 0.000 0.983 43 Y HN -0.008 nan 8.280 nan 0.000 0.524 44 L N -1.092 119.863 121.223 -0.446 0.000 2.083 44 L HA -0.309 4.030 4.340 -0.001 0.000 0.209 44 L C 2.515 179.100 176.870 -0.475 0.000 1.083 44 L CA 1.102 55.513 54.840 -0.715 0.000 0.752 44 L CB -0.685 40.609 42.059 -1.276 0.000 0.899 44 L HN 0.420 nan 8.230 nan 0.000 0.433 45 C N -1.169 117.866 119.300 -0.441 0.000 2.446 45 C HA -0.139 4.321 4.460 -0.001 0.000 0.277 45 C C 2.751 177.650 174.990 -0.152 0.000 1.275 45 C CA 0.212 59.082 59.018 -0.248 0.000 1.727 45 C CB -1.099 26.415 27.740 -0.377 0.000 2.010 45 C HN 0.517 nan 8.230 nan 0.000 0.486 46 H N 0.579 119.602 119.070 -0.079 0.000 2.389 46 H HA -0.009 4.547 4.556 -0.001 0.000 0.299 46 H C 2.235 177.595 175.328 0.053 0.000 1.081 46 H CA 1.198 57.257 56.048 0.018 0.000 1.345 46 H CB -0.648 29.070 29.762 -0.072 0.000 1.393 46 H HN 0.455 nan 8.280 nan 0.000 0.520 47 L N 0.366 121.551 121.223 -0.065 0.000 2.017 47 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 47 L C 2.665 179.504 176.870 -0.051 0.000 1.073 47 L CA 1.484 56.241 54.840 -0.140 0.000 0.745 47 L CB -0.295 41.549 42.059 -0.358 0.000 0.894 47 L HN 0.188 nan 8.230 nan 0.000 0.432 48 E N 0.685 120.876 120.200 -0.015 0.000 2.085 48 E HA -0.255 4.095 4.350 -0.001 0.000 0.194 48 E C 1.945 178.562 176.600 0.029 0.000 0.994 48 E CA 1.593 58.019 56.400 0.043 0.000 0.801 48 E CB 0.028 29.811 29.700 0.138 0.000 0.743 48 E HN 0.426 nan 8.360 nan 0.000 0.453 49 E N -0.335 119.899 120.200 0.056 0.000 2.106 49 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 49 E C 2.010 178.607 176.600 -0.004 0.000 0.984 49 E CA 1.036 57.470 56.400 0.056 0.000 0.806 49 E CB -0.203 29.590 29.700 0.155 0.000 0.750 49 E HN 0.399 nan 8.360 nan 0.000 0.458 50 A N 1.638 124.423 122.820 -0.058 0.000 1.898 50 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 50 A C 2.065 179.659 177.584 0.017 0.000 1.181 50 A CA 1.606 53.594 52.037 -0.082 0.000 0.620 50 A CB -0.371 18.566 19.000 -0.105 0.000 0.819 50 A HN 0.101 nan 8.150 nan 0.000 0.442 51 K N -0.230 120.151 120.400 -0.031 0.000 2.026 51 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 51 K C 2.235 178.790 176.600 -0.075 0.000 1.048 51 K CA 1.531 57.771 56.287 -0.078 0.000 0.929 51 K CB -0.234 32.218 32.500 -0.080 0.000 0.713 51 K HN 0.439 nan 8.250 nan 0.000 0.439 52 R N -0.671 119.812 120.500 -0.029 0.000 2.075 52 R HA -0.167 4.173 4.340 -0.001 0.000 0.232 52 R C 2.176 178.460 176.300 -0.027 0.000 1.126 52 R CA 1.683 57.762 56.100 -0.035 0.000 0.963 52 R CB -0.527 29.768 30.300 -0.008 0.000 0.858 52 R HN 0.432 nan 8.270 nan 0.000 0.435 53 W N 1.600 122.810 121.300 -0.150 0.000 2.358 53 W HA -0.126 4.533 4.660 -0.002 0.000 0.303 53 W C 1.900 178.308 176.519 -0.185 0.000 1.208 53 W CA 1.371 58.620 57.345 -0.161 0.000 1.274 53 W CB -0.145 29.212 29.460 -0.173 0.000 1.138 53 W HN -0.066 nan 8.180 nan 0.000 0.515 54 M N 0.174 119.603 119.600 -0.285 0.000 2.117 54 M HA -0.193 4.286 4.480 -0.001 0.000 0.262 54 M C 1.946 177.957 176.300 -0.480 0.000 1.065 54 M CA 1.978 56.971 55.300 -0.512 0.000 1.114 54 M CB -0.618 31.822 32.600 -0.266 0.000 1.361 54 M HN 0.031 nan 8.290 nan 0.000 0.408 55 E N 0.456 120.459 120.200 -0.329 0.000 2.077 55 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 55 E C 2.087 178.512 176.600 -0.292 0.000 0.989 55 E CA 1.285 57.523 56.400 -0.270 0.000 0.800 55 E CB -0.171 29.414 29.700 -0.192 0.000 0.746 55 E HN 0.510 nan 8.360 nan 0.000 0.452 56 A N 0.500 123.128 122.820 -0.320 0.000 1.933 56 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 56 A C 2.338 179.661 177.584 -0.434 0.000 1.175 56 A CA 1.184 53.042 52.037 -0.299 0.000 0.628 56 A CB -0.665 18.194 19.000 -0.237 0.000 0.814 56 A HN 0.353 nan 8.150 nan 0.000 0.444 57 C N -1.093 117.758 119.300 -0.748 0.000 2.500 57 C HA 0.118 4.578 4.460 -0.001 0.000 0.279 57 C C 2.558 177.056 174.990 -0.820 0.000 1.288 57 C CA 0.734 59.061 59.018 -1.153 0.000 1.710 57 C CB -1.269 25.369 27.740 -1.837 0.000 2.052 57 C HN 0.610 nan 8.230 nan 0.000 0.488 58 L N 0.593 121.489 121.223 -0.545 0.000 2.240 58 L HA 0.134 4.473 4.340 -0.001 0.000 0.211 58 L C 1.998 178.778 176.870 -0.149 0.000 1.106 58 L CA 1.319 55.998 54.840 -0.269 0.000 0.793 58 L CB -0.867 41.080 42.059 -0.187 0.000 0.927 58 L HN 0.565 nan 8.230 nan 0.000 0.446 59 G N 1.168 109.868 108.800 -0.167 0.000 2.160 59 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.244 59 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.244 59 G C 0.036 174.895 174.900 -0.069 0.000 1.022 59 G CA 0.580 45.621 45.100 -0.097 0.000 0.741 59 G HN 0.588 nan 8.290 nan 0.000 0.508 60 E N -0.677 119.474 120.200 -0.081 0.000 2.433 60 E HA 0.590 4.939 4.350 -0.001 0.000 0.278 60 E C -1.570 174.982 176.600 -0.080 0.000 0.976 60 E CA -1.227 55.144 56.400 -0.048 0.000 0.793 60 E CB 1.060 30.762 29.700 0.004 0.000 1.311 60 E HN -0.039 nan 8.360 nan 0.000 0.460 61 D N 0.645 121.010 120.400 -0.059 0.000 2.341 61 D HA 0.366 5.005 4.640 -0.001 0.000 0.245 61 D C -0.793 175.416 176.300 -0.152 0.000 1.106 61 D CA 0.002 53.947 54.000 -0.092 0.000 0.905 61 D CB 0.794 41.562 40.800 -0.053 0.000 1.202 61 D HN 0.194 nan 8.370 nan 0.000 0.426 62 L N 2.765 123.837 121.223 -0.251 0.000 2.313 62 L HA 0.494 4.834 4.340 -0.001 0.000 0.268 62 L C -2.012 174.721 176.870 -0.228 0.000 1.010 62 L CA -1.911 52.656 54.840 -0.454 0.000 0.814 62 L CB 1.159 42.862 42.059 -0.594 0.000 1.304 62 L HN 0.309 nan 8.230 nan 0.000 0.441 63 P HA 0.091 nan 4.420 nan 0.000 0.271 63 P C -2.692 174.569 177.300 -0.065 0.000 1.238 63 P CA -0.957 62.108 63.100 -0.058 0.000 0.794 63 P CB -0.566 31.136 31.700 0.003 0.000 0.959 64 P HA -0.052 nan 4.420 nan 0.000 0.266 64 P C 1.425 178.716 177.300 -0.015 0.000 1.195 64 P CA 0.475 63.567 63.100 -0.014 0.000 0.768 64 P CB -0.082 31.622 31.700 0.006 0.000 0.838 65 T N 1.064 115.620 114.554 0.003 0.000 2.721 65 T HA -0.208 4.141 4.350 -0.001 0.000 0.268 65 T C 1.533 176.213 174.700 -0.033 0.000 1.038 65 T CA 2.447 64.546 62.100 -0.002 0.000 1.145 65 T CB -0.915 68.007 68.868 0.090 0.000 0.858 65 T HN 0.356 nan 8.240 nan 0.000 0.459 66 T N 1.235 115.791 114.554 0.003 0.000 3.007 66 T HA 0.017 4.367 4.350 -0.001 0.000 0.270 66 T C 1.249 175.936 174.700 -0.021 0.000 1.107 66 T CA 1.224 63.311 62.100 -0.022 0.000 1.118 66 T CB -0.154 68.726 68.868 0.021 0.000 0.889 66 T HN 0.680 nan 8.240 nan 0.000 0.506 67 E N -0.183 120.010 120.200 -0.011 0.000 2.660 67 E HA 0.238 4.588 4.350 -0.001 0.000 0.216 67 E C 1.259 177.857 176.600 -0.003 0.000 0.986 67 E CA -0.241 56.161 56.400 0.003 0.000 1.037 67 E CB 0.237 29.948 29.700 0.019 0.000 1.041 67 E HN 0.156 nan 8.360 nan 0.000 0.480 68 L N 1.781 122.984 121.223 -0.033 0.000 2.012 68 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 68 L C 1.964 178.819 176.870 -0.024 0.000 1.073 68 L CA 2.014 56.825 54.840 -0.049 0.000 0.748 68 L CB -0.112 41.897 42.059 -0.082 0.000 0.891 68 L HN 0.081 nan 8.230 nan 0.000 0.431 69 E N -0.738 119.455 120.200 -0.011 0.000 2.049 69 E HA -0.316 4.034 4.350 -0.001 0.000 0.198 69 E C 2.077 178.689 176.600 0.021 0.000 1.007 69 E CA 1.562 57.976 56.400 0.022 0.000 0.809 69 E CB -0.181 29.553 29.700 0.057 0.000 0.749 69 E HN 0.463 nan 8.360 nan 0.000 0.450 70 E N 0.272 120.489 120.200 0.028 0.000 2.204 70 E HA -0.103 4.247 4.350 -0.001 0.000 0.195 70 E C 1.818 178.443 176.600 0.042 0.000 0.990 70 E CA 1.254 57.678 56.400 0.040 0.000 0.821 70 E CB -0.358 29.378 29.700 0.061 0.000 0.750 70 E HN 0.266 nan 8.360 nan 0.000 0.477 71 G N -0.553 108.273 108.800 0.043 0.000 2.848 71 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.208 71 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.208 71 G C 1.187 176.114 174.900 0.044 0.000 1.152 71 G CA 0.173 45.312 45.100 0.065 0.000 0.789 71 G HN 0.286 nan 8.290 nan 0.000 0.531 72 L N -0.805 120.413 121.223 -0.009 0.000 2.638 72 L HA 0.231 4.571 4.340 -0.001 0.000 0.232 72 L C 2.720 179.536 176.870 -0.090 0.000 1.099 72 L CA -0.261 54.563 54.840 -0.027 0.000 0.883 72 L CB -0.024 42.008 42.059 -0.046 0.000 1.136 72 L HN 0.045 nan 8.230 nan 0.000 0.492 73 R N 1.569 122.005 120.500 -0.108 0.000 2.119 73 R HA -0.209 4.130 4.340 -0.001 0.000 0.246 73 R C 1.564 177.780 176.300 -0.139 0.000 1.146 73 R CA 2.027 58.058 56.100 -0.116 0.000 0.962 73 R CB -0.631 29.585 30.300 -0.140 0.000 0.863 73 R HN 0.556 nan 8.270 nan 0.000 0.442 74 N N -0.418 118.053 118.700 -0.382 0.000 2.521 74 N HA -0.013 4.726 4.740 -0.001 0.000 0.188 74 N C 1.074 176.482 175.510 -0.170 0.000 1.146 74 N CA 0.962 53.738 53.050 -0.456 0.000 0.893 74 N CB -0.048 37.732 38.487 -1.177 0.000 0.975 74 N HN 0.304 nan 8.380 nan 0.000 0.451 75 G N -0.729 108.000 108.800 -0.119 0.000 2.205 75 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.269 75 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.269 75 G C 0.900 175.742 174.900 -0.098 0.000 0.977 75 G CA 0.728 45.789 45.100 -0.065 0.000 0.652 75 G HN 0.306 nan 8.290 nan 0.000 0.539 76 V N -0.627 119.171 119.914 -0.194 0.000 2.295 76 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 76 V C 2.273 178.217 176.094 -0.249 0.000 1.049 76 V CA 2.602 64.756 62.300 -0.243 0.000 1.024 76 V CB -0.822 30.761 31.823 -0.401 0.000 0.648 76 V HN 0.575 nan 8.190 nan 0.000 0.447 77 Y N -0.216 119.999 120.300 -0.140 0.000 2.181 77 Y HA -0.200 4.349 4.550 -0.001 0.000 0.288 77 Y C 2.390 178.178 175.900 -0.187 0.000 1.146 77 Y CA 1.356 59.365 58.100 -0.152 0.000 1.164 77 Y CB -0.322 38.039 38.460 -0.166 0.000 0.982 77 Y HN 0.152 nan 8.280 nan 0.000 0.515 78 L N -0.708 120.436 121.223 -0.131 0.000 2.042 78 L HA -0.274 4.066 4.340 -0.001 0.000 0.210 78 L C 2.739 179.542 176.870 -0.111 0.000 1.076 78 L CA 1.119 55.721 54.840 -0.396 0.000 0.749 78 L CB -0.876 40.761 42.059 -0.702 0.000 0.893 78 L HN 0.243 nan 8.230 nan 0.000 0.432 79 A N 0.062 122.879 122.820 -0.005 0.000 1.933 79 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 79 A C 2.324 179.932 177.584 0.039 0.000 1.175 79 A CA 1.669 53.746 52.037 0.067 0.000 0.628 79 A CB -0.346 18.677 19.000 0.039 0.000 0.814 79 A HN 0.325 nan 8.150 nan 0.000 0.444 80 K N -0.981 119.426 120.400 0.012 0.000 2.097 80 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 80 K C 1.876 178.515 176.600 0.066 0.000 1.049 80 K CA 1.279 57.581 56.287 0.025 0.000 0.933 80 K CB -0.327 32.188 32.500 0.025 0.000 0.717 80 K HN 0.378 nan 8.250 nan 0.000 0.442 81 L N 0.860 122.133 121.223 0.083 0.000 2.046 81 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 81 L C 2.145 179.135 176.870 0.201 0.000 1.077 81 L CA 1.951 56.910 54.840 0.198 0.000 0.747 81 L CB -1.058 41.131 42.059 0.218 0.000 0.896 81 L HN 0.203 nan 8.230 nan 0.000 0.432 82 G N -0.753 108.103 108.800 0.092 0.000 2.440 82 G HA2 -0.421 3.539 3.960 -0.001 0.000 0.218 82 G HA3 -0.421 3.539 3.960 -0.001 0.000 0.218 82 G C 1.469 176.059 174.900 -0.516 0.000 1.154 82 G CA 1.014 45.888 45.100 -0.377 0.000 0.767 82 G HN 0.565 nan 8.290 nan 0.000 0.552 83 N N -0.231 118.366 118.700 -0.173 0.000 2.223 83 N HA -0.131 4.608 4.740 -0.001 0.000 0.185 83 N C 1.849 177.304 175.510 -0.092 0.000 1.016 83 N CA 1.274 54.253 53.050 -0.118 0.000 0.863 83 N CB -0.373 38.096 38.487 -0.030 0.000 0.983 83 N HN 0.277 nan 8.380 nan 0.000 0.429 84 F N 0.753 120.623 119.950 -0.134 0.000 2.095 84 F HA -0.134 4.393 4.527 0.000 0.000 0.298 84 F C 1.447 177.279 175.800 0.054 0.000 1.104 84 F CA 1.678 59.663 58.000 -0.025 0.000 1.232 84 F CB -0.532 38.487 39.000 0.032 0.000 0.987 84 F HN 0.220 nan 8.300 nan 0.000 0.475 85 F N -1.835 118.025 119.950 -0.150 0.000 2.704 85 F HA 0.407 4.933 4.527 -0.001 0.000 0.304 85 F C 0.872 176.624 175.800 -0.081 0.000 1.094 85 F CA 0.239 58.101 58.000 -0.230 0.000 1.275 85 F CB -0.590 38.428 39.000 0.031 0.000 1.073 85 F HN -0.058 nan 8.300 nan 0.000 0.586 86 S N 2.587 118.086 115.700 -0.335 0.000 2.407 86 S HA 0.308 4.778 4.470 -0.001 0.000 0.166 86 S C -1.715 172.788 174.600 -0.161 0.000 1.445 86 S CA -1.048 57.053 58.200 -0.166 0.000 1.260 86 S CB 0.087 63.195 63.200 -0.153 0.000 1.401 86 S HN -0.009 nan 8.310 nan 0.000 0.379 87 P HA -0.195 nan 4.420 nan 0.000 0.217 87 P C 1.295 178.563 177.300 -0.054 0.000 1.148 87 P CA 0.945 63.995 63.100 -0.083 0.000 0.828 87 P CB 0.116 31.775 31.700 -0.067 0.000 0.783 88 K N 0.336 120.711 120.400 -0.041 0.000 2.209 88 K HA -0.056 4.264 4.320 -0.001 0.000 0.204 88 K C 1.569 178.157 176.600 -0.019 0.000 1.048 88 K CA 1.104 57.378 56.287 -0.022 0.000 0.940 88 K CB -0.068 32.426 32.500 -0.009 0.000 0.729 88 K HN 0.025 nan 8.250 nan 0.000 0.451 89 V N 0.470 120.365 119.914 -0.031 0.000 3.263 89 V HA 0.056 4.176 4.120 -0.001 0.000 0.248 89 V C 0.403 176.479 176.094 -0.030 0.000 1.145 89 V CA 0.204 62.490 62.300 -0.024 0.000 1.107 89 V CB 1.379 33.191 31.823 -0.019 0.000 0.797 89 V HN -0.028 nan 8.190 nan 0.000 0.467 90 V N 0.822 120.704 119.914 -0.052 0.000 2.376 90 V HA 0.431 4.550 4.120 -0.001 0.000 0.287 90 V C -0.150 175.925 176.094 -0.033 0.000 1.015 90 V CA -0.268 62.008 62.300 -0.040 0.000 0.834 90 V CB 1.534 33.324 31.823 -0.054 0.000 1.001 90 V HN 0.280 nan 8.190 nan 0.000 0.428 91 S N 4.483 120.173 115.700 -0.017 0.000 2.475 91 S HA 0.464 4.934 4.470 -0.001 0.000 0.281 91 S C 1.126 175.720 174.600 -0.009 0.000 1.198 91 S CA -0.621 57.572 58.200 -0.013 0.000 1.063 91 S CB 0.841 64.036 63.200 -0.007 0.000 0.972 91 S HN 0.616 nan 8.310 nan 0.000 0.486 92 L N 4.751 125.967 121.223 -0.010 0.000 2.079 92 L HA -0.099 4.241 4.340 -0.001 0.000 0.210 92 L C 2.254 179.118 176.870 -0.011 0.000 1.081 92 L CA 1.322 56.156 54.840 -0.011 0.000 0.752 92 L CB -0.334 41.719 42.059 -0.010 0.000 0.896 92 L HN 0.689 nan 8.230 nan 0.000 0.433 93 K N 0.033 120.428 120.400 -0.008 0.000 2.504 93 K HA -0.090 4.229 4.320 -0.001 0.000 0.195 93 K C 1.393 177.993 176.600 0.001 0.000 1.036 93 K CA 0.652 56.935 56.287 -0.007 0.000 0.984 93 K CB 0.085 32.582 32.500 -0.006 0.000 0.788 93 K HN 0.309 nan 8.250 nan 0.000 0.488 94 K N 0.467 120.870 120.400 0.005 0.000 2.358 94 K HA 0.209 4.529 4.320 -0.001 0.000 0.200 94 K C 0.159 176.777 176.600 0.030 0.000 1.030 94 K CA -0.080 56.217 56.287 0.016 0.000 1.097 94 K CB 0.551 33.058 32.500 0.011 0.000 0.862 94 K HN 0.050 nan 8.250 nan 0.000 0.534 95 I N 1.707 122.290 120.570 0.022 0.000 2.529 95 I HA -0.020 4.150 4.170 -0.001 0.000 0.284 95 I C -0.029 176.122 176.117 0.057 0.000 1.082 95 I CA -0.651 60.669 61.300 0.034 0.000 1.406 95 I CB 0.218 38.217 38.000 -0.001 0.000 1.405 95 I HN 0.017 nan 8.210 nan 0.000 0.548 96 Y N 6.370 126.649 120.300 -0.035 0.000 2.359 96 Y HA 0.094 4.643 4.550 -0.001 0.000 0.334 96 Y C 0.526 176.414 175.900 -0.020 0.000 1.058 96 Y CA -0.524 57.542 58.100 -0.057 0.000 1.244 96 Y CB 0.318 38.713 38.460 -0.108 0.000 1.187 96 Y HN 0.696 nan 8.280 nan 0.000 0.510 97 D N 3.578 123.554 120.400 -0.705 0.000 2.718 97 D HA -0.266 4.374 4.640 -0.001 0.000 0.242 97 D C 1.298 177.469 176.300 -0.215 0.000 1.123 97 D CA 1.226 54.915 54.000 -0.518 0.000 0.690 97 D CB -0.675 39.784 40.800 -0.568 0.000 1.059 97 D HN 0.896 nan 8.370 nan 0.000 0.429 98 R N 0.163 120.563 120.500 -0.168 0.000 2.117 98 R HA -0.183 4.157 4.340 -0.001 0.000 0.243 98 R C 1.189 177.410 176.300 -0.130 0.000 1.143 98 R CA 1.569 57.594 56.100 -0.126 0.000 0.968 98 R CB 0.130 30.377 30.300 -0.088 0.000 0.863 98 R HN 0.205 nan 8.270 nan 0.000 0.444 99 E N 0.330 120.466 120.200 -0.107 0.000 2.489 99 E HA -0.062 4.288 4.350 -0.001 0.000 0.193 99 E C 0.209 176.767 176.600 -0.070 0.000 1.057 99 E CA 0.234 56.585 56.400 -0.081 0.000 0.866 99 E CB 0.283 29.950 29.700 -0.056 0.000 0.916 99 E HN 0.382 nan 8.360 nan 0.000 0.500 100 Q N -0.871 118.883 119.800 -0.077 0.000 2.452 100 Q HA -0.229 4.111 4.340 -0.001 0.000 0.248 100 Q C 0.959 176.995 176.000 0.060 0.000 0.874 100 Q CA 1.070 56.873 55.803 0.000 0.000 1.208 100 Q CB -2.387 26.341 28.738 -0.017 0.000 1.569 100 Q HN 0.203 nan 8.270 nan 0.000 0.579 101 T N 0.088 114.644 114.554 0.002 0.000 2.635 101 T HA -0.247 4.103 4.350 -0.001 0.000 0.267 101 T C 1.485 176.201 174.700 0.027 0.000 1.040 101 T CA 1.713 63.815 62.100 0.003 0.000 1.156 101 T CB -0.167 68.687 68.868 -0.023 0.000 0.863 101 T HN 0.375 nan 8.240 nan 0.000 0.430 102 R N 0.307 120.822 120.500 0.025 0.000 2.096 102 R HA -0.150 4.190 4.340 -0.001 0.000 0.240 102 R C 2.129 178.533 176.300 0.173 0.000 1.139 102 R CA 1.696 57.838 56.100 0.070 0.000 0.952 102 R CB -1.207 29.094 30.300 0.000 0.000 0.854 102 R HN 0.518 nan 8.270 nan 0.000 0.436 103 Y N 1.179 121.545 120.300 0.110 0.000 2.165 103 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 103 Y C 1.598 177.524 175.900 0.044 0.000 1.155 103 Y CA 2.071 60.230 58.100 0.097 0.000 1.164 103 Y CB -0.123 38.318 38.460 -0.032 0.000 0.978 103 Y HN 0.089 nan 8.280 nan 0.000 0.513 104 K N -0.219 120.110 120.400 -0.118 0.000 2.097 104 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 104 K C 2.351 178.864 176.600 -0.144 0.000 1.049 104 K CA 1.055 57.227 56.287 -0.193 0.000 0.933 104 K CB -0.351 32.112 32.500 -0.062 0.000 0.717 104 K HN 0.382 nan 8.250 nan 0.000 0.442 105 A N 1.019 123.803 122.820 -0.061 0.000 1.841 105 A HA -0.052 4.267 4.320 -0.001 0.000 0.214 105 A C 1.318 178.885 177.584 -0.028 0.000 1.195 105 A CA 1.379 53.399 52.037 -0.028 0.000 0.611 105 A CB -0.280 18.726 19.000 0.010 0.000 0.835 105 A HN 0.230 nan 8.150 nan 0.000 0.443 106 T N -1.956 112.602 114.554 0.007 0.000 2.926 106 T HA 0.559 4.909 4.350 -0.001 0.000 0.289 106 T C 0.861 175.574 174.700 0.023 0.000 1.054 106 T CA -0.192 61.929 62.100 0.035 0.000 1.015 106 T CB 1.561 70.498 68.868 0.115 0.000 1.167 106 T HN 0.476 nan 8.240 nan 0.000 0.526 107 G N 0.652 109.480 108.800 0.047 0.000 2.522 107 G HA2 0.341 4.301 3.960 -0.001 0.000 0.223 107 G HA3 0.341 4.301 3.960 -0.001 0.000 0.223 107 G C -0.141 174.975 174.900 0.361 0.000 1.565 107 G CA -0.427 44.723 45.100 0.084 0.000 1.053 107 G HN 0.486 nan 8.290 nan 0.000 0.547 108 L N 0.436 121.882 121.223 0.372 0.000 2.473 108 L HA 0.267 4.607 4.340 -0.001 0.000 0.268 108 L C 0.249 177.485 176.870 0.610 0.000 1.215 108 L CA 0.303 55.448 54.840 0.508 0.000 0.823 108 L CB 0.694 42.864 42.059 0.185 0.000 1.099 108 L HN 0.530 nan 8.230 nan 0.000 0.483 109 H N 1.239 120.757 119.070 0.746 0.000 2.717 109 H HA 0.075 4.630 4.556 -0.001 0.000 0.366 109 H C 0.342 175.868 175.328 0.330 0.000 1.132 109 H CA -0.615 55.678 56.048 0.408 0.000 1.180 109 H CB 1.456 31.345 29.762 0.212 0.000 1.678 109 H HN 0.509 nan 8.280 nan 0.000 0.537 110 F N 4.063 124.074 119.950 0.102 0.000 2.184 110 F HA -0.216 4.311 4.527 -0.000 0.000 0.301 110 F C 2.317 178.059 175.800 -0.098 0.000 1.076 110 F CA 1.716 59.691 58.000 -0.043 0.000 1.295 110 F CB 0.011 38.959 39.000 -0.087 0.000 1.026 110 F HN 0.526 nan 8.300 nan 0.000 0.494 111 R N -0.687 119.779 120.500 -0.057 0.000 2.193 111 R HA -0.144 4.195 4.340 -0.001 0.000 0.229 111 R C 1.914 177.907 176.300 -0.512 0.000 1.110 111 R CA 1.565 57.296 56.100 -0.615 0.000 0.988 111 R CB -0.600 28.833 30.300 -1.445 0.000 0.871 111 R HN 0.499 nan 8.270 nan 0.000 0.458 112 H N -2.036 116.996 119.070 -0.064 0.000 2.457 112 H HA -0.015 4.540 4.556 -0.001 0.000 0.294 112 H C 1.564 176.827 175.328 -0.108 0.000 1.064 112 H CA 1.583 57.698 56.048 0.111 0.000 1.330 112 H CB 0.299 30.228 29.762 0.278 0.000 1.395 112 H HN 0.156 nan 8.280 nan 0.000 0.541 113 T N 0.107 114.455 114.554 -0.343 0.000 2.803 113 T HA -0.218 4.132 4.350 -0.001 0.000 0.269 113 T C 1.621 176.171 174.700 -0.251 0.000 1.052 113 T CA 1.768 63.588 62.100 -0.467 0.000 1.136 113 T CB -0.315 67.987 68.868 -0.943 0.000 0.864 113 T HN 0.498 nan 8.240 nan 0.000 0.467 114 D N 1.201 121.454 120.400 -0.245 0.000 2.144 114 D HA -0.117 4.522 4.640 -0.001 0.000 0.199 114 D C 2.029 178.321 176.300 -0.013 0.000 0.984 114 D CA 0.957 54.883 54.000 -0.123 0.000 0.834 114 D CB -0.179 40.549 40.800 -0.120 0.000 0.955 114 D HN 0.196 nan 8.370 nan 0.000 0.465 115 N N -0.049 118.670 118.700 0.032 0.000 2.120 115 N HA -0.129 4.610 4.740 -0.001 0.000 0.188 115 N C 2.011 177.590 175.510 0.115 0.000 1.024 115 N CA 0.983 54.078 53.050 0.077 0.000 0.852 115 N CB -0.485 38.054 38.487 0.087 0.000 1.003 115 N HN 0.182 nan 8.380 nan 0.000 0.424 116 V N 1.987 121.970 119.914 0.116 0.000 2.343 116 V HA -0.174 3.946 4.120 -0.001 0.000 0.247 116 V C 2.312 178.548 176.094 0.237 0.000 1.051 116 V CA 1.196 63.625 62.300 0.215 0.000 1.036 116 V CB -0.427 31.508 31.823 0.185 0.000 0.654 116 V HN 0.221 nan 8.190 nan 0.000 0.451 117 I N -0.384 120.254 120.570 0.113 0.000 2.286 117 I HA -0.302 3.868 4.170 -0.001 0.000 0.248 117 I C 2.667 178.832 176.117 0.080 0.000 1.115 117 I CA 1.501 62.847 61.300 0.077 0.000 1.392 117 I CB -0.363 37.648 38.000 0.019 0.000 1.065 117 I HN 0.402 nan 8.210 nan 0.000 0.418 118 Q N -0.589 119.267 119.800 0.094 0.000 2.124 118 Q HA -0.263 4.076 4.340 -0.001 0.000 0.202 118 Q C 2.013 178.088 176.000 0.125 0.000 0.977 118 Q CA 1.895 57.747 55.803 0.082 0.000 0.850 118 Q CB -0.321 28.459 28.738 0.071 0.000 0.901 118 Q HN 0.617 nan 8.270 nan 0.000 0.429 119 W N 1.471 122.769 121.300 -0.004 0.000 2.358 119 W HA -0.136 4.523 4.660 -0.000 0.000 0.303 119 W C 1.506 178.029 176.519 0.008 0.000 1.208 119 W CA 1.126 58.481 57.345 0.016 0.000 1.274 119 W CB -0.391 29.099 29.460 0.049 0.000 1.138 119 W HN 0.012 nan 8.180 nan 0.000 0.515 120 L N 0.964 122.092 121.223 -0.159 0.000 2.012 120 L HA -0.315 4.025 4.340 -0.001 0.000 0.210 120 L C 2.380 179.109 176.870 -0.234 0.000 1.073 120 L CA 1.749 56.345 54.840 -0.407 0.000 0.748 120 L CB -1.145 40.837 42.059 -0.128 0.000 0.891 120 L HN 0.038 nan 8.230 nan 0.000 0.431 121 N N 0.200 118.862 118.700 -0.063 0.000 2.166 121 N HA -0.161 4.579 4.740 -0.001 0.000 0.186 121 N C 1.850 177.360 175.510 0.000 0.000 1.019 121 N CA 1.488 54.536 53.050 -0.003 0.000 0.856 121 N CB -0.295 38.201 38.487 0.015 0.000 0.993 121 N HN 0.347 nan 8.380 nan 0.000 0.426 122 A N 1.457 124.260 122.820 -0.028 0.000 1.877 122 A HA -0.097 4.223 4.320 -0.001 0.000 0.216 122 A C 2.330 180.049 177.584 0.224 0.000 1.186 122 A CA 1.344 53.387 52.037 0.010 0.000 0.620 122 A CB -0.518 18.382 19.000 -0.168 0.000 0.822 122 A HN 0.185 nan 8.150 nan 0.000 0.443 123 M N -0.698 118.945 119.600 0.072 0.000 2.159 123 M HA -0.152 4.328 4.480 -0.001 0.000 0.263 123 M C 1.996 178.384 176.300 0.148 0.000 1.063 123 M CA 1.826 57.141 55.300 0.024 0.000 1.110 123 M CB -0.478 31.767 32.600 -0.591 0.000 1.374 123 M HN 0.549 nan 8.290 nan 0.000 0.411 124 D N 0.488 120.979 120.400 0.151 0.000 2.144 124 D HA -0.207 4.433 4.640 -0.001 0.000 0.200 124 D C 1.794 178.189 176.300 0.157 0.000 0.978 124 D CA 1.448 55.580 54.000 0.221 0.000 0.833 124 D CB 0.098 41.011 40.800 0.188 0.000 0.961 124 D HN 0.313 nan 8.370 nan 0.000 0.470 125 E N 1.254 121.540 120.200 0.144 0.000 2.058 125 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 125 E C 2.291 178.994 176.600 0.172 0.000 0.997 125 E CA 1.593 58.072 56.400 0.133 0.000 0.801 125 E CB -0.772 28.995 29.700 0.111 0.000 0.746 125 E HN 0.609 nan 8.360 nan 0.000 0.450 126 I N -3.467 117.254 120.570 0.252 0.000 3.291 126 I HA 0.331 4.500 4.170 -0.001 0.000 0.279 126 I C 1.413 177.734 176.117 0.340 0.000 1.294 126 I CA 0.710 62.184 61.300 0.289 0.000 1.428 126 I CB -0.140 38.074 38.000 0.357 0.000 1.070 126 I HN 0.244 nan 8.210 nan 0.000 0.478 127 G N 1.641 110.586 108.800 0.242 0.000 2.144 127 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 127 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 127 G C -0.160 174.688 174.900 -0.086 0.000 0.988 127 G CA 0.008 45.202 45.100 0.157 0.000 0.659 127 G HN 0.363 nan 8.290 nan 0.000 0.522 128 L N 1.939 123.109 121.223 -0.087 0.000 2.410 128 L HA 0.574 4.914 4.340 -0.001 0.000 0.273 128 L C -1.664 175.209 176.870 0.005 0.000 1.144 128 L CA -1.738 52.946 54.840 -0.261 0.000 0.863 128 L CB 0.213 42.259 42.059 -0.023 0.000 1.140 128 L HN -0.057 nan 8.230 nan 0.000 0.463 129 P HA 0.015 nan 4.420 nan 0.000 0.262 129 P C -0.167 176.914 177.300 -0.364 0.000 1.182 129 P CA 0.176 63.173 63.100 -0.172 0.000 0.761 129 P CB 0.506 32.103 31.700 -0.172 0.000 0.795 130 K N 2.931 122.939 120.400 -0.653 0.000 2.280 130 K HA -0.092 4.228 4.320 -0.001 0.000 0.202 130 K C 1.647 177.857 176.600 -0.651 0.000 1.047 130 K CA 0.772 56.408 56.287 -1.085 0.000 0.942 130 K CB -0.573 31.488 32.500 -0.732 0.000 0.739 130 K HN 0.476 nan 8.250 nan 0.000 0.457 131 I N -0.001 120.244 120.570 -0.541 0.000 2.567 131 I HA -0.252 3.918 4.170 -0.001 0.000 0.257 131 I C 0.910 176.814 176.117 -0.355 0.000 1.184 131 I CA 1.282 62.297 61.300 -0.475 0.000 1.451 131 I CB 0.075 37.712 38.000 -0.605 0.000 1.089 131 I HN 0.139 nan 8.210 nan 0.000 0.441 132 F N -0.433 119.518 119.950 0.002 0.000 2.569 132 F HA -0.020 4.506 4.527 -0.002 0.000 0.295 132 F C 0.561 176.513 175.800 0.253 0.000 1.115 132 F CA -0.506 57.572 58.000 0.130 0.000 1.450 132 F CB -0.293 38.793 39.000 0.142 0.000 1.107 132 F HN -0.079 nan 8.300 nan 0.000 0.563 133 Y N 3.179 123.540 120.300 0.102 0.000 2.620 133 Y HA 0.104 4.654 4.550 -0.001 0.000 0.330 133 Y C -1.742 174.209 175.900 0.084 0.000 1.186 133 Y CA -3.726 54.399 58.100 0.041 0.000 1.467 133 Y CB -0.970 37.465 38.460 -0.042 0.000 1.262 133 Y HN -0.098 nan 8.280 nan 0.000 0.550 134 P HA 0.246 nan 4.420 nan 0.000 0.280 134 P C -0.892 176.538 177.300 0.216 0.000 1.272 134 P CA -0.676 62.571 63.100 0.245 0.000 0.819 134 P CB 1.589 33.468 31.700 0.298 0.000 1.122 135 E N -0.724 119.578 120.200 0.171 0.000 2.283 135 E HA 0.174 4.523 4.350 -0.001 0.000 0.271 135 E C 1.090 177.791 176.600 0.169 0.000 1.031 135 E CA -0.463 56.026 56.400 0.149 0.000 0.868 135 E CB 0.440 30.207 29.700 0.111 0.000 1.094 135 E HN 0.325 nan 8.360 nan 0.000 0.401 136 T N 0.655 115.300 114.554 0.152 0.000 2.699 136 T HA -0.243 4.107 4.350 -0.001 0.000 0.268 136 T C 1.891 176.706 174.700 0.192 0.000 1.036 136 T CA 2.051 64.245 62.100 0.157 0.000 1.147 136 T CB -0.226 68.695 68.868 0.087 0.000 0.862 136 T HN 0.556 nan 8.240 nan 0.000 0.446 137 T N 1.168 115.826 114.554 0.174 0.000 2.788 137 T HA -0.149 4.200 4.350 -0.001 0.000 0.268 137 T C 1.597 176.398 174.700 0.168 0.000 1.044 137 T CA 1.395 63.612 62.100 0.196 0.000 1.139 137 T CB -0.577 68.382 68.868 0.152 0.000 0.867 137 T HN 0.290 nan 8.240 nan 0.000 0.454 138 D N 0.722 121.210 120.400 0.147 0.000 2.182 138 D HA -0.082 4.557 4.640 -0.001 0.000 0.201 138 D C 1.920 178.300 176.300 0.133 0.000 0.986 138 D CA 1.518 55.595 54.000 0.128 0.000 0.847 138 D CB -0.163 40.717 40.800 0.133 0.000 0.942 138 D HN 0.653 nan 8.370 nan 0.000 0.467 139 I N -2.396 118.272 120.570 0.163 0.000 2.947 139 I HA -0.007 4.163 4.170 -0.001 0.000 0.263 139 I C 2.212 178.405 176.117 0.127 0.000 1.130 139 I CA 0.347 61.729 61.300 0.137 0.000 1.448 139 I CB -0.537 37.549 38.000 0.142 0.000 1.222 139 I HN -0.191 nan 8.210 nan 0.000 0.453 140 Y N 2.267 122.604 120.300 0.062 0.000 2.097 140 Y HA -0.204 4.345 4.550 -0.001 0.000 0.282 140 Y C 1.618 177.557 175.900 0.066 0.000 1.152 140 Y CA 2.247 60.379 58.100 0.054 0.000 1.136 140 Y CB -0.383 38.112 38.460 0.058 0.000 0.975 140 Y HN 0.280 nan 8.280 nan 0.000 0.498 141 D N 0.085 120.518 120.400 0.055 0.000 2.319 141 D HA 0.001 4.641 4.640 -0.001 0.000 0.230 141 D C 0.631 176.927 176.300 -0.006 0.000 1.094 141 D CA 0.393 54.380 54.000 -0.021 0.000 0.856 141 D CB -0.178 40.685 40.800 0.104 0.000 0.915 141 D HN 0.312 nan 8.370 nan 0.000 0.517 142 R N 0.919 121.423 120.500 0.007 0.000 3.502 142 R HA -0.262 4.078 4.340 -0.001 0.000 0.266 142 R C 1.102 177.428 176.300 0.043 0.000 1.077 142 R CA 0.701 56.817 56.100 0.027 0.000 0.718 142 R CB -1.299 29.005 30.300 0.006 0.000 1.120 142 R HN 0.110 nan 8.270 nan 0.000 0.457 143 K N 0.088 120.523 120.400 0.057 0.000 2.148 143 K HA -0.090 4.230 4.320 -0.001 0.000 0.204 143 K C 0.386 177.012 176.600 0.045 0.000 1.050 143 K CA 1.490 57.808 56.287 0.051 0.000 0.942 143 K CB 0.116 32.654 32.500 0.063 0.000 0.724 143 K HN 0.286 nan 8.250 nan 0.000 0.446 144 N N 0.113 118.848 118.700 0.059 0.000 2.732 144 N HA 0.019 4.759 4.740 -0.001 0.000 0.230 144 N C -0.170 175.388 175.510 0.080 0.000 1.487 144 N CA -0.068 53.010 53.050 0.047 0.000 0.765 144 N CB 0.353 38.858 38.487 0.030 0.000 1.384 144 N HN -0.045 nan 8.380 nan 0.000 0.530 145 M N 1.566 121.226 119.600 0.100 0.000 2.202 145 M HA 0.166 4.646 4.480 -0.001 0.000 0.262 145 M C -1.210 175.217 176.300 0.212 0.000 1.063 145 M CA 1.516 56.905 55.300 0.149 0.000 1.097 145 M CB -0.686 32.007 32.600 0.154 0.000 1.382 145 M HN 0.212 nan 8.290 nan 0.000 0.413 146 P HA -0.160 nan 4.420 nan 0.000 0.216 146 P C 1.341 178.768 177.300 0.212 0.000 1.150 146 P CA 1.329 64.542 63.100 0.189 0.000 0.837 146 P CB -0.215 31.386 31.700 -0.166 0.000 0.786 147 R N -0.695 119.845 120.500 0.067 0.000 2.091 147 R HA -0.180 4.159 4.340 -0.001 0.000 0.238 147 R C 2.271 178.729 176.300 0.263 0.000 1.136 147 R CA 1.778 57.930 56.100 0.086 0.000 0.959 147 R CB -1.155 29.186 30.300 0.068 0.000 0.856 147 R HN 0.208 nan 8.270 nan 0.000 0.437 148 C N 0.350 119.814 119.300 0.273 0.000 2.446 148 C HA -0.046 4.414 4.460 -0.001 0.000 0.277 148 C C 2.532 177.723 174.990 0.335 0.000 1.275 148 C CA 0.260 59.472 59.018 0.323 0.000 1.727 148 C CB -0.896 26.978 27.740 0.224 0.000 2.010 148 C HN 0.527 nan 8.230 nan 0.000 0.486 149 I N 0.328 121.112 120.570 0.357 0.000 2.179 149 I HA -0.127 4.043 4.170 -0.001 0.000 0.242 149 I C 2.328 178.681 176.117 0.394 0.000 1.088 149 I CA 1.812 63.327 61.300 0.359 0.000 1.357 149 I CB -1.947 36.330 38.000 0.461 0.000 1.051 149 I HN 0.337 nan 8.210 nan 0.000 0.409 150 Y N 0.379 120.806 120.300 0.213 0.000 2.165 150 Y HA -0.259 4.291 4.550 -0.001 0.000 0.286 150 Y C 3.030 179.008 175.900 0.131 0.000 1.155 150 Y CA 1.483 59.661 58.100 0.131 0.000 1.164 150 Y CB -1.297 37.206 38.460 0.071 0.000 0.978 150 Y HN 0.269 nan 8.280 nan 0.000 0.513 151 C N -0.003 119.515 119.300 0.363 0.000 2.429 151 C HA -0.159 4.301 4.460 -0.001 0.000 0.277 151 C C 2.694 177.819 174.990 0.224 0.000 1.262 151 C CA 0.616 59.814 59.018 0.299 0.000 1.733 151 C CB -1.418 26.573 27.740 0.417 0.000 2.010 151 C HN 0.481 nan 8.230 nan 0.000 0.483 152 I N 0.545 121.277 120.570 0.270 0.000 2.194 152 I HA -0.214 3.956 4.170 -0.001 0.000 0.246 152 I C 2.485 178.507 176.117 -0.159 0.000 1.093 152 I CA 1.935 63.325 61.300 0.150 0.000 1.355 152 I CB -1.715 36.327 38.000 0.069 0.000 1.046 152 I HN 0.540 nan 8.210 nan 0.000 0.413 153 H N 0.482 119.452 119.070 -0.167 0.000 2.321 153 H HA -0.065 4.490 4.556 -0.001 0.000 0.300 153 H C 2.249 177.370 175.328 -0.346 0.000 1.087 153 H CA 1.720 57.580 56.048 -0.315 0.000 1.319 153 H CB 0.030 29.601 29.762 -0.317 0.000 1.379 153 H HN 0.322 nan 8.280 nan 0.000 0.501 154 A N 1.153 123.844 122.820 -0.215 0.000 1.902 154 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 154 A C 2.505 179.919 177.584 -0.283 0.000 1.181 154 A CA 1.371 53.142 52.037 -0.443 0.000 0.623 154 A CB -0.769 17.616 19.000 -1.025 0.000 0.818 154 A HN 0.307 nan 8.150 nan 0.000 0.443 155 L N -0.284 120.828 121.223 -0.184 0.000 2.046 155 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 155 L C 2.533 179.308 176.870 -0.159 0.000 1.077 155 L CA 2.582 57.373 54.840 -0.083 0.000 0.747 155 L CB -0.822 41.255 42.059 0.031 0.000 0.896 155 L HN 0.324 nan 8.230 nan 0.000 0.432 156 S N -0.949 114.455 115.700 -0.494 0.000 2.356 156 S HA -0.176 4.294 4.470 -0.001 0.000 0.223 156 S C 1.980 176.409 174.600 -0.286 0.000 1.032 156 S CA 1.560 59.263 58.200 -0.828 0.000 1.005 156 S CB -0.562 61.735 63.200 -1.505 0.000 0.867 156 S HN 0.472 nan 8.310 nan 0.000 0.449 157 L N 0.774 121.881 121.223 -0.193 0.000 2.017 157 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 157 L C 2.005 178.940 176.870 0.108 0.000 1.073 157 L CA 2.159 56.991 54.840 -0.013 0.000 0.745 157 L CB -1.440 40.588 42.059 -0.052 0.000 0.894 157 L HN 0.503 nan 8.230 nan 0.000 0.432 158 Y N -0.621 119.637 120.300 -0.070 0.000 2.114 158 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 158 Y C 2.369 178.270 175.900 0.000 0.000 1.143 158 Y CA 1.863 59.942 58.100 -0.034 0.000 1.135 158 Y CB -0.550 37.878 38.460 -0.054 0.000 0.980 158 Y HN 0.195 nan 8.280 nan 0.000 0.499 159 L N -0.565 120.659 121.223 0.002 0.000 2.079 159 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 159 L C 2.314 179.227 176.870 0.072 0.000 1.081 159 L CA 1.710 56.534 54.840 -0.026 0.000 0.752 159 L CB -1.574 40.581 42.059 0.160 0.000 0.896 159 L HN 0.385 nan 8.230 nan 0.000 0.433 160 F N 0.184 120.133 119.950 -0.002 0.000 2.186 160 F HA -0.178 4.351 4.527 0.003 0.000 0.299 160 F C 2.240 178.025 175.800 -0.025 0.000 1.090 160 F CA 1.391 59.405 58.000 0.023 0.000 1.307 160 F CB -0.221 38.787 39.000 0.014 0.000 1.019 160 F HN -0.046 nan 8.300 nan 0.000 0.489 161 K N 0.553 120.822 120.400 -0.217 0.000 2.283 161 K HA 0.022 4.342 4.320 -0.001 0.000 0.202 161 K C 1.900 178.322 176.600 -0.296 0.000 1.048 161 K CA 0.828 56.926 56.287 -0.316 0.000 0.948 161 K CB -0.529 31.887 32.500 -0.141 0.000 0.742 161 K HN 0.382 nan 8.250 nan 0.000 0.458 162 L N -0.215 120.836 121.223 -0.286 0.000 2.592 162 L HA 0.123 4.462 4.340 -0.001 0.000 0.227 162 L C 0.885 177.657 176.870 -0.163 0.000 1.127 162 L CA 0.229 54.920 54.840 -0.248 0.000 0.884 162 L CB -0.243 41.620 42.059 -0.326 0.000 1.065 162 L HN 0.246 nan 8.230 nan 0.000 0.457 163 G N 0.758 109.456 108.800 -0.170 0.000 2.225 163 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.267 163 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.267 163 G C 0.621 175.523 174.900 0.004 0.000 1.024 163 G CA 0.364 45.409 45.100 -0.091 0.000 0.784 163 G HN 0.396 nan 8.290 nan 0.000 0.507 164 L N -0.900 120.346 121.223 0.038 0.000 2.640 164 L HA 0.629 4.969 4.340 -0.001 0.000 0.230 164 L C 1.183 178.188 176.870 0.225 0.000 1.123 164 L CA 0.694 55.574 54.840 0.065 0.000 0.900 164 L CB 0.133 42.200 42.059 0.013 0.000 1.146 164 L HN 0.671 nan 8.230 nan 0.000 0.484 165 A N -0.324 122.714 122.820 0.364 0.000 2.586 165 A HA 0.651 4.970 4.320 -0.001 0.000 0.291 165 A C -2.804 175.091 177.584 0.517 0.000 1.062 165 A CA -0.824 51.540 52.037 0.545 0.000 0.666 165 A CB 0.744 20.200 19.000 0.760 0.000 1.281 165 A HN -0.205 nan 8.150 nan 0.000 0.421 166 P HA 0.206 nan 4.420 nan 0.000 0.274 166 P C -0.665 176.780 177.300 0.243 0.000 1.246 166 P CA -0.135 63.156 63.100 0.318 0.000 0.795 166 P CB 0.593 32.394 31.700 0.168 0.000 1.006 167 Q N 1.091 120.708 119.800 -0.305 0.000 2.352 167 Q HA 0.250 4.590 4.340 -0.001 0.000 0.260 167 Q C -0.020 175.794 176.000 -0.310 0.000 0.976 167 Q CA -0.462 54.819 55.803 -0.870 0.000 0.881 167 Q CB 0.448 28.238 28.738 -1.579 0.000 1.235 167 Q HN 0.437 nan 8.270 nan 0.000 0.419 168 I N 2.535 122.881 120.570 -0.374 0.000 2.882 168 I HA 0.003 4.172 4.170 -0.001 0.000 0.286 168 I C -0.170 175.861 176.117 -0.144 0.000 1.139 168 I CA -0.104 61.046 61.300 -0.250 0.000 1.379 168 I CB 0.804 38.525 38.000 -0.466 0.000 1.410 168 I HN 0.762 nan 8.210 nan 0.000 0.594 169 Q N 3.271 123.041 119.800 -0.049 0.000 2.199 169 Q HA 0.276 4.616 4.340 -0.001 0.000 0.232 169 Q C -1.289 174.717 176.000 0.010 0.000 0.969 169 Q CA -0.611 55.178 55.803 -0.025 0.000 0.925 169 Q CB 1.050 29.788 28.738 0.000 0.000 1.198 169 Q HN 0.475 nan 8.270 nan 0.000 0.494 170 D N 0.752 121.163 120.400 0.019 0.000 2.471 170 D HA 0.287 4.927 4.640 -0.001 0.000 0.245 170 D C -0.864 175.472 176.300 0.061 0.000 1.116 170 D CA -0.318 53.713 54.000 0.051 0.000 0.853 170 D CB 0.656 41.479 40.800 0.039 0.000 1.123 170 D HN 0.439 nan 8.370 nan 0.000 0.540 171 L N 4.196 125.464 121.223 0.075 0.000 3.168 171 L HA 0.185 4.525 4.340 -0.001 0.000 0.277 171 L C 1.113 178.031 176.870 0.081 0.000 1.245 171 L CA -0.618 54.256 54.840 0.057 0.000 1.035 171 L CB -0.129 41.945 42.059 0.026 0.000 1.399 171 L HN 0.411 nan 8.230 nan 0.000 0.580 172 Y N 2.329 122.625 120.300 -0.007 0.000 2.002 172 Y HA -0.301 4.249 4.550 -0.001 0.000 0.268 172 Y C 2.026 178.016 175.900 0.150 0.000 1.177 172 Y CA 2.108 60.217 58.100 0.015 0.000 1.111 172 Y CB -0.300 38.179 38.460 0.032 0.000 0.952 172 Y HN 0.175 nan 8.280 nan 0.000 0.491 173 G N -1.724 107.033 108.800 -0.072 0.000 3.126 173 G HA2 0.030 3.989 3.960 -0.001 0.000 0.224 173 G HA3 0.030 3.989 3.960 -0.001 0.000 0.224 173 G C 1.189 176.062 174.900 -0.045 0.000 1.142 173 G CA -0.080 44.935 45.100 -0.142 0.000 0.759 173 G HN 0.321 nan 8.290 nan 0.000 0.550 174 K N -0.081 120.313 120.400 -0.010 0.000 2.404 174 K HA 0.345 4.665 4.320 -0.001 0.000 0.194 174 K C -0.108 176.463 176.600 -0.049 0.000 1.023 174 K CA 0.109 56.382 56.287 -0.023 0.000 1.094 174 K CB 1.144 33.639 32.500 -0.008 0.000 0.841 174 K HN 0.144 nan 8.250 nan 0.000 0.523 175 V N 0.867 120.756 119.914 -0.042 0.000 2.789 175 V HA 0.304 4.423 4.120 -0.001 0.000 0.311 175 V C -0.875 175.155 176.094 -0.106 0.000 1.073 175 V CA -1.049 61.174 62.300 -0.128 0.000 0.921 175 V CB 2.288 34.028 31.823 -0.139 0.000 1.009 175 V HN 0.054 nan 8.190 nan 0.000 0.426 176 D N 1.737 121.944 120.400 -0.321 0.000 2.477 176 D HA 0.701 5.341 4.640 -0.001 0.000 0.234 176 D C -1.409 174.542 176.300 -0.582 0.000 1.048 176 D CA -0.048 53.820 54.000 -0.220 0.000 0.959 176 D CB 2.765 43.483 40.800 -0.136 0.000 1.408 176 D HN 0.281 nan 8.370 nan 0.000 0.496 177 F N -0.430 119.567 119.950 0.078 0.000 2.626 177 F HA 0.233 4.760 4.527 -0.001 0.000 0.311 177 F C 0.775 176.591 175.800 0.028 0.000 1.088 177 F CA -0.936 57.095 58.000 0.052 0.000 0.949 177 F CB 1.581 40.629 39.000 0.080 0.000 1.322 177 F HN 0.081 nan 8.300 nan 0.000 0.461 178 T N -2.512 112.163 114.554 0.202 0.000 2.860 178 T HA 0.133 4.483 4.350 -0.001 0.000 0.299 178 T C 0.968 175.734 174.700 0.110 0.000 1.045 178 T CA -0.284 61.881 62.100 0.109 0.000 1.071 178 T CB 1.189 70.103 68.868 0.076 0.000 0.985 178 T HN 0.845 nan 8.240 nan 0.000 0.537 179 E N 0.242 120.480 120.200 0.063 0.000 2.070 179 E HA -0.258 4.092 4.350 -0.001 0.000 0.197 179 E C 1.951 178.582 176.600 0.052 0.000 1.004 179 E CA 1.657 58.087 56.400 0.049 0.000 0.805 179 E CB -0.118 29.598 29.700 0.027 0.000 0.744 179 E HN 0.867 nan 8.360 nan 0.000 0.451 180 E N 0.952 121.180 120.200 0.048 0.000 2.049 180 E HA -0.248 4.102 4.350 -0.001 0.000 0.198 180 E C 1.739 178.365 176.600 0.044 0.000 1.007 180 E CA 2.115 58.539 56.400 0.041 0.000 0.809 180 E CB -0.107 29.615 29.700 0.037 0.000 0.749 180 E HN 0.347 nan 8.360 nan 0.000 0.450 181 E N -0.403 119.835 120.200 0.065 0.000 2.110 181 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 181 E C 2.016 178.621 176.600 0.008 0.000 0.988 181 E CA 1.063 57.491 56.400 0.047 0.000 0.804 181 E CB -0.097 29.667 29.700 0.108 0.000 0.745 181 E HN 0.338 nan 8.360 nan 0.000 0.458 182 I N 1.697 122.293 120.570 0.043 0.000 2.286 182 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 182 I C 1.847 177.985 176.117 0.035 0.000 1.104 182 I CA 1.017 62.341 61.300 0.040 0.000 1.397 182 I CB -1.169 36.883 38.000 0.087 0.000 1.072 182 I HN 0.123 nan 8.210 nan 0.000 0.417 183 N N 1.664 120.386 118.700 0.036 0.000 2.069 183 N HA -0.179 4.560 4.740 -0.001 0.000 0.191 183 N C 1.531 177.057 175.510 0.026 0.000 1.031 183 N CA 1.275 54.343 53.050 0.030 0.000 0.852 183 N CB -0.562 37.941 38.487 0.027 0.000 1.018 183 N HN 0.394 nan 8.380 nan 0.000 0.423 184 N N 1.098 119.812 118.700 0.022 0.000 2.043 184 N HA -0.147 4.592 4.740 -0.001 0.000 0.193 184 N C 1.746 177.270 175.510 0.023 0.000 1.037 184 N CA 0.858 53.919 53.050 0.020 0.000 0.851 184 N CB -0.476 38.020 38.487 0.015 0.000 1.027 184 N HN 0.186 nan 8.380 nan 0.000 0.422 185 M N 1.769 121.378 119.600 0.015 0.000 2.149 185 M HA -0.096 4.383 4.480 -0.001 0.000 0.261 185 M C 1.822 178.157 176.300 0.059 0.000 1.064 185 M CA 1.466 56.788 55.300 0.036 0.000 1.102 185 M CB -0.300 32.301 32.600 0.002 0.000 1.369 185 M HN 0.042 nan 8.290 nan 0.000 0.408 186 K N -0.809 119.619 120.400 0.047 0.000 1.985 186 K HA -0.182 4.138 4.320 -0.001 0.000 0.210 186 K C 1.741 178.364 176.600 0.038 0.000 1.047 186 K CA 2.269 58.584 56.287 0.047 0.000 0.932 186 K CB -0.545 31.980 32.500 0.042 0.000 0.716 186 K HN 0.593 nan 8.250 nan 0.000 0.439 187 T N -1.411 113.163 114.554 0.032 0.000 2.881 187 T HA -0.136 4.214 4.350 -0.001 0.000 0.270 187 T C 1.759 176.476 174.700 0.028 0.000 1.068 187 T CA 1.434 63.549 62.100 0.026 0.000 1.131 187 T CB -0.140 68.741 68.868 0.022 0.000 0.871 187 T HN 0.282 nan 8.240 nan 0.000 0.479 188 E N 0.730 120.952 120.200 0.036 0.000 2.150 188 E HA 0.045 4.395 4.350 -0.001 0.000 0.193 188 E C 1.479 178.102 176.600 0.039 0.000 0.985 188 E CA 0.463 56.888 56.400 0.042 0.000 0.814 188 E CB -0.484 29.252 29.700 0.059 0.000 0.752 188 E HN 0.360 nan 8.360 nan 0.000 0.466 189 L N 0.771 122.017 121.223 0.038 0.000 2.627 189 L HA 0.127 4.466 4.340 -0.001 0.000 0.233 189 L C 0.924 177.794 176.870 0.001 0.000 1.144 189 L CA 0.943 55.790 54.840 0.012 0.000 0.892 189 L CB -0.265 41.801 42.059 0.013 0.000 1.039 189 L HN 0.131 nan 8.230 nan 0.000 0.442 190 E N -1.072 119.133 120.200 0.010 0.000 2.933 190 E HA 0.293 4.643 4.350 -0.001 0.000 0.246 190 E C 0.836 177.440 176.600 0.006 0.000 1.066 190 E CA 0.106 56.510 56.400 0.006 0.000 0.984 190 E CB 0.079 29.786 29.700 0.011 0.000 2.860 190 E HN 0.094 nan 8.360 nan 0.000 0.586 191 K N 0.000 120.406 120.400 0.010 0.000 2.780 191 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 191 K CA 0.000 56.293 56.287 0.010 0.000 0.838 191 K CB 0.000 32.506 32.500 0.010 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543