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 2clb_1_A DATA FIRST_RESID 6 DATA SEQUENCE QEPKVVGVEI LEKSGLDIKK LVDKLVKATA AEFTTYYYYT ILRXHLTGXE DATA SEQUENCE GEGLKEIAED ARLEDRLHFE LXTQRIYELG GGLPRDIRQL ADISACSDAY DATA SEQUENCE LPENWKDPKE ILKVLLEAEQ CAIRTWKEVC DXTYGKDPRT YDLAQRILQE DATA SEQUENCE EIEHEAWFLE LLYGRPSGH 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.002 176.000 0.003 0.000 1.003 6 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 6 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 7 E N 2.303 122.504 120.200 0.003 0.000 2.259 7 E HA 0.404 4.754 4.350 -0.000 0.000 0.281 7 E C -2.192 174.410 176.600 0.003 0.000 1.037 7 E CA -1.335 55.067 56.400 0.003 0.000 0.854 7 E CB 0.543 30.244 29.700 0.002 0.000 1.051 7 E HN 0.392 nan 8.360 nan 0.000 0.409 8 P HA 0.160 nan 4.420 nan 0.000 0.281 8 P C -0.839 176.464 177.300 0.003 0.000 1.249 8 P CA -0.702 62.400 63.100 0.004 0.000 0.810 8 P CB 0.713 32.416 31.700 0.006 0.000 1.008 9 K N 1.456 121.857 120.400 0.003 0.000 2.383 9 K HA 0.251 4.571 4.320 -0.000 0.000 0.286 9 K C -0.959 175.643 176.600 0.003 0.000 1.051 9 K CA -0.335 55.953 56.287 0.002 0.000 0.974 9 K CB 0.079 32.579 32.500 0.001 0.000 0.968 9 K HN 0.184 nan 8.250 nan 0.000 0.475 10 V N 6.511 126.427 119.914 0.003 0.000 2.275 10 V HA 0.052 4.172 4.120 -0.000 0.000 0.272 10 V C 1.015 177.110 176.094 0.003 0.000 1.028 10 V CA -0.575 61.728 62.300 0.004 0.000 0.810 10 V CB 1.103 32.929 31.823 0.006 0.000 1.043 10 V HN 0.701 nan 8.190 nan 0.000 0.453 11 V N 3.725 123.640 119.914 0.002 0.000 2.515 11 V HA -0.112 4.008 4.120 -0.000 0.000 0.250 11 V C 2.438 178.533 176.094 0.001 0.000 1.058 11 V CA 2.387 64.688 62.300 0.000 0.000 1.064 11 V CB -0.745 31.078 31.823 -0.000 0.000 0.675 11 V HN 0.904 nan 8.190 nan 0.000 0.461 12 G N -0.349 108.453 108.800 0.003 0.000 2.470 12 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 12 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 12 G C 1.529 176.432 174.900 0.005 0.000 1.121 12 G CA 1.276 46.378 45.100 0.005 0.000 0.766 12 G HN 0.433 nan 8.290 nan 0.000 0.553 13 V N -0.019 119.897 119.914 0.004 0.000 2.599 13 V HA -0.021 4.099 4.120 -0.000 0.000 0.245 13 V C 2.522 178.615 176.094 -0.000 0.000 1.046 13 V CA 1.348 63.649 62.300 0.002 0.000 1.065 13 V CB -0.137 31.687 31.823 0.002 0.000 0.703 13 V HN 0.387 nan 8.190 nan 0.000 0.464 14 E N 0.746 120.945 120.200 -0.001 0.000 2.058 14 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 14 E C 2.154 178.750 176.600 -0.006 0.000 0.997 14 E CA 2.036 58.434 56.400 -0.004 0.000 0.801 14 E CB -0.339 29.359 29.700 -0.003 0.000 0.746 14 E HN 0.787 nan 8.360 nan 0.000 0.450 15 I N -1.047 119.519 120.570 -0.006 0.000 2.423 15 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 15 I C 1.897 178.007 176.117 -0.011 0.000 1.151 15 I CA 1.005 62.300 61.300 -0.009 0.000 1.421 15 I CB -0.188 37.806 38.000 -0.009 0.000 1.079 15 I HN -0.020 nan 8.210 nan 0.000 0.431 16 L N 1.143 122.362 121.223 -0.007 0.000 2.095 16 L HA -0.035 4.305 4.340 -0.000 0.000 0.204 16 L C 2.621 179.486 176.870 -0.008 0.000 1.080 16 L CA 1.625 56.461 54.840 -0.006 0.000 0.759 16 L CB -1.076 40.984 42.059 0.001 0.000 0.914 16 L HN 0.264 nan 8.230 nan 0.000 0.439 17 E N -0.371 119.825 120.200 -0.006 0.000 2.110 17 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 17 E C 2.088 178.682 176.600 -0.010 0.000 0.988 17 E CA 0.974 57.370 56.400 -0.007 0.000 0.804 17 E CB -0.110 29.587 29.700 -0.005 0.000 0.745 17 E HN 0.389 nan 8.360 nan 0.000 0.458 18 K N 0.436 120.829 120.400 -0.011 0.000 2.152 18 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 18 K C 2.041 178.630 176.600 -0.019 0.000 1.048 18 K CA 1.188 57.467 56.287 -0.014 0.000 0.933 18 K CB 0.023 32.514 32.500 -0.015 0.000 0.721 18 K HN -0.021 nan 8.250 nan 0.000 0.447 19 S N -0.566 115.121 115.700 -0.022 0.000 2.561 19 S HA 0.034 4.504 4.470 -0.000 0.000 0.225 19 S C 1.176 175.762 174.600 -0.023 0.000 0.977 19 S CA 0.711 58.893 58.200 -0.029 0.000 0.926 19 S CB 0.429 63.606 63.200 -0.037 0.000 0.769 19 S HN 0.584 nan 8.310 nan 0.000 0.533 20 G N 1.072 109.863 108.800 -0.015 0.000 2.136 20 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 20 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 20 G C -0.128 174.769 174.900 -0.006 0.000 0.989 20 G CA 0.026 45.120 45.100 -0.010 0.000 0.682 20 G HN 0.452 nan 8.290 nan 0.000 0.522 21 L N 1.418 122.638 121.223 -0.005 0.000 2.360 21 L HA 0.570 4.910 4.340 -0.000 0.000 0.276 21 L C 0.148 177.020 176.870 0.003 0.000 1.121 21 L CA -0.808 54.033 54.840 0.002 0.000 0.845 21 L CB 1.042 43.104 42.059 0.004 0.000 1.143 21 L HN 0.149 nan 8.230 nan 0.000 0.452 22 D N 4.892 125.295 120.400 0.005 0.000 2.344 22 D HA 0.083 4.723 4.640 -0.000 0.000 0.253 22 D C 1.186 177.488 176.300 0.003 0.000 1.255 22 D CA 0.247 54.249 54.000 0.003 0.000 0.894 22 D CB 0.510 41.312 40.800 0.002 0.000 1.067 22 D HN 0.593 nan 8.370 nan 0.000 0.492 23 I N 3.231 123.801 120.570 -0.000 0.000 2.406 23 I HA -0.143 4.027 4.170 -0.000 0.000 0.249 23 I C 2.398 178.510 176.117 -0.008 0.000 1.122 23 I CA 0.361 61.660 61.300 -0.002 0.000 1.431 23 I CB 0.016 38.014 38.000 -0.004 0.000 1.087 23 I HN 0.358 nan 8.210 nan 0.000 0.424 24 K N 1.697 122.090 120.400 -0.011 0.000 2.057 24 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 24 K C 2.223 178.814 176.600 -0.015 0.000 1.049 24 K CA 1.581 57.858 56.287 -0.016 0.000 0.931 24 K CB 0.005 32.496 32.500 -0.015 0.000 0.714 24 K HN 0.115 nan 8.250 nan 0.000 0.440 25 K N 0.572 120.966 120.400 -0.010 0.000 2.097 25 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 25 K C 2.195 178.791 176.600 -0.007 0.000 1.050 25 K CA 0.963 57.245 56.287 -0.009 0.000 0.938 25 K CB -0.099 32.399 32.500 -0.004 0.000 0.718 25 K HN 0.093 nan 8.250 nan 0.000 0.442 26 L N 0.879 122.103 121.223 0.001 0.000 2.017 26 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 26 L C 1.975 178.847 176.870 0.002 0.000 1.073 26 L CA 1.472 56.318 54.840 0.011 0.000 0.745 26 L CB -0.509 41.564 42.059 0.023 0.000 0.894 26 L HN -0.021 nan 8.230 nan 0.000 0.432 27 V N 0.175 120.083 119.914 -0.010 0.000 2.332 27 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 27 V C 2.402 178.477 176.094 -0.033 0.000 1.055 27 V CA 1.999 64.284 62.300 -0.026 0.000 1.038 27 V CB -0.832 30.964 31.823 -0.046 0.000 0.651 27 V HN 0.586 nan 8.190 nan 0.000 0.450 28 D N -0.005 120.376 120.400 -0.031 0.000 2.123 28 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 28 D C 2.216 178.492 176.300 -0.041 0.000 0.992 28 D CA 1.243 55.222 54.000 -0.035 0.000 0.833 28 D CB -0.060 40.723 40.800 -0.029 0.000 0.954 28 D HN 0.211 nan 8.370 nan 0.000 0.455 29 K N -0.258 120.118 120.400 -0.040 0.000 2.057 29 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 29 K C 2.153 178.699 176.600 -0.089 0.000 1.050 29 K CA 0.330 56.577 56.287 -0.067 0.000 0.935 29 K CB -0.494 31.974 32.500 -0.052 0.000 0.715 29 K HN 0.223 nan 8.250 nan 0.000 0.439 30 L N 0.744 121.948 121.223 -0.032 0.000 2.046 30 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 30 L C 2.407 179.284 176.870 0.011 0.000 1.077 30 L CA 1.206 56.057 54.840 0.018 0.000 0.747 30 L CB -0.846 41.251 42.059 0.065 0.000 0.896 30 L HN -0.131 nan 8.230 nan 0.000 0.432 31 V N -0.702 119.205 119.914 -0.011 0.000 2.343 31 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 31 V C 2.443 178.539 176.094 0.003 0.000 1.051 31 V CA 1.678 63.977 62.300 -0.000 0.000 1.036 31 V CB -0.521 31.285 31.823 -0.027 0.000 0.654 31 V HN 0.446 nan 8.190 nan 0.000 0.451 32 K N 0.219 120.594 120.400 -0.042 0.000 2.097 32 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 32 K C 2.283 178.824 176.600 -0.099 0.000 1.050 32 K CA 1.376 57.629 56.287 -0.056 0.000 0.938 32 K CB -0.378 32.076 32.500 -0.075 0.000 0.718 32 K HN 0.469 nan 8.250 nan 0.000 0.442 33 A N 0.881 123.570 122.820 -0.218 0.000 1.898 33 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 33 A C 2.188 179.722 177.584 -0.083 0.000 1.181 33 A CA 1.825 53.589 52.037 -0.456 0.000 0.620 33 A CB -0.869 17.432 19.000 -1.164 0.000 0.819 33 A HN 0.213 nan 8.150 nan 0.000 0.442 34 T N 0.301 114.935 114.554 0.133 0.000 2.867 34 T HA 0.049 4.399 4.350 -0.000 0.000 0.268 34 T C 2.151 177.094 174.700 0.405 0.000 1.057 34 T CA 1.259 63.584 62.100 0.376 0.000 1.136 34 T CB -0.342 68.705 68.868 0.299 0.000 0.874 34 T HN 0.569 nan 8.240 nan 0.000 0.466 35 A N 1.549 124.513 122.820 0.241 0.000 1.902 35 A HA 0.159 4.479 4.320 -0.000 0.000 0.217 35 A C 2.644 180.360 177.584 0.220 0.000 1.181 35 A CA 1.713 53.879 52.037 0.216 0.000 0.623 35 A CB -1.051 18.015 19.000 0.110 0.000 0.818 35 A HN 0.499 nan 8.150 nan 0.000 0.443 36 A N -0.367 122.547 122.820 0.157 0.000 1.972 36 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 36 A C 1.902 179.599 177.584 0.187 0.000 1.169 36 A CA 1.614 53.732 52.037 0.135 0.000 0.635 36 A CB -0.365 18.666 19.000 0.052 0.000 0.810 36 A HN 0.501 nan 8.150 nan 0.000 0.446 37 E N -1.018 119.354 120.200 0.288 0.000 2.072 37 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 37 E C 1.739 178.460 176.600 0.202 0.000 0.985 37 E CA 1.022 57.609 56.400 0.312 0.000 0.801 37 E CB -0.453 29.546 29.700 0.497 0.000 0.750 37 E HN 0.719 nan 8.360 nan 0.000 0.452 38 F N 2.166 122.130 119.950 0.023 0.000 2.186 38 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 38 F C 2.545 178.311 175.800 -0.056 0.000 1.090 38 F CA 1.978 59.834 58.000 -0.240 0.000 1.307 38 F CB -0.227 38.471 39.000 -0.503 0.000 1.019 38 F HN 0.024 nan 8.300 nan 0.000 0.489 39 T N -3.590 111.048 114.554 0.140 0.000 2.857 39 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 39 T C 1.955 176.730 174.700 0.125 0.000 1.048 39 T CA 1.579 63.749 62.100 0.117 0.000 1.139 39 T CB -1.069 67.965 68.868 0.276 0.000 0.874 39 T HN 0.196 nan 8.240 nan 0.000 0.455 40 T N 1.218 115.807 114.554 0.058 0.000 2.665 40 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 40 T C 1.458 176.047 174.700 -0.184 0.000 1.035 40 T CA 1.751 63.745 62.100 -0.177 0.000 1.151 40 T CB -0.727 67.920 68.868 -0.368 0.000 0.862 40 T HN 0.530 nan 8.240 nan 0.000 0.438 41 Y N 0.629 120.771 120.300 -0.264 0.000 2.193 41 Y HA -0.226 4.324 4.550 -0.000 0.000 0.285 41 Y C 2.138 177.920 175.900 -0.198 0.000 1.166 41 Y CA 1.033 58.985 58.100 -0.248 0.000 1.181 41 Y CB -0.673 37.566 38.460 -0.368 0.000 0.976 41 Y HN 0.358 nan 8.280 nan 0.000 0.520 42 Y N -0.894 119.088 120.300 -0.529 0.000 2.176 42 Y HA -0.189 4.361 4.550 -0.000 0.000 0.291 42 Y C 1.966 177.655 175.900 -0.351 0.000 1.122 42 Y CA 1.890 59.632 58.100 -0.596 0.000 1.128 42 Y CB -1.003 37.059 38.460 -0.663 0.000 1.005 42 Y HN 0.093 nan 8.280 nan 0.000 0.509 43 Y N -1.462 118.775 120.300 -0.104 0.000 2.263 43 Y HA -0.198 4.352 4.550 -0.000 0.000 0.292 43 Y C 2.181 178.090 175.900 0.015 0.000 1.130 43 Y CA 1.422 59.478 58.100 -0.073 0.000 1.179 43 Y CB -1.025 37.485 38.460 0.083 0.000 0.998 43 Y HN 0.146 nan 8.280 nan 0.000 0.532 44 Y N 0.040 120.336 120.300 -0.007 0.000 2.352 44 Y HA -0.189 4.361 4.550 -0.000 0.000 0.292 44 Y C 2.467 178.305 175.900 -0.102 0.000 1.136 44 Y CA 1.027 59.110 58.100 -0.028 0.000 1.227 44 Y CB -1.378 37.103 38.460 0.034 0.000 0.991 44 Y HN 0.096 nan 8.280 nan 0.000 0.545 45 T N 0.472 114.983 114.554 -0.073 0.000 2.652 45 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 45 T C 2.135 176.736 174.700 -0.166 0.000 1.039 45 T CA 1.892 63.880 62.100 -0.187 0.000 1.153 45 T CB -0.551 68.085 68.868 -0.387 0.000 0.863 45 T HN 0.244 nan 8.240 nan 0.000 0.428 46 I N 0.721 121.159 120.570 -0.221 0.000 2.179 46 I HA -0.134 4.036 4.170 -0.000 0.000 0.242 46 I C 2.344 178.436 176.117 -0.042 0.000 1.088 46 I CA 1.192 62.409 61.300 -0.138 0.000 1.357 46 I CB -0.459 37.427 38.000 -0.190 0.000 1.051 46 I HN 0.182 nan 8.210 nan 0.000 0.409 47 L N 0.063 121.245 121.223 -0.067 0.000 2.046 47 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 47 L C 2.028 178.866 176.870 -0.054 0.000 1.077 47 L CA 0.856 55.646 54.840 -0.085 0.000 0.747 47 L CB -0.561 41.398 42.059 -0.166 0.000 0.896 47 L HN 0.256 nan 8.230 nan 0.000 0.432 51 L N 3.914 125.197 121.223 0.100 0.000 2.391 51 L HA 0.107 4.447 4.340 -0.000 0.000 0.249 51 L C 0.978 177.898 176.870 0.083 0.000 1.308 51 L CA 0.167 55.066 54.840 0.099 0.000 1.209 51 L CB -0.189 41.897 42.059 0.045 0.000 1.401 51 L HN 0.215 nan 8.230 nan 0.000 0.416 52 T N -1.741 112.897 114.554 0.139 0.000 2.889 52 T HA 0.859 5.209 4.350 -0.000 0.000 0.278 52 T C 0.541 175.285 174.700 0.075 0.000 0.995 52 T CA -0.099 62.062 62.100 0.102 0.000 0.966 52 T CB 2.000 70.964 68.868 0.160 0.000 1.237 52 T HN 0.593 nan 8.240 nan 0.000 0.591 56 G N 1.130 109.942 108.800 0.021 0.000 2.880 56 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.209 56 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.209 56 G C 1.229 176.142 174.900 0.022 0.000 1.157 56 G CA 0.768 45.887 45.100 0.031 0.000 0.779 56 G HN 0.040 nan 8.290 nan 0.000 0.539 57 E N 1.463 121.671 120.200 0.012 0.000 2.038 57 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 57 E C 2.568 179.167 176.600 -0.002 0.000 1.000 57 E CA 1.723 58.125 56.400 0.004 0.000 0.803 57 E CB -0.901 28.798 29.700 -0.000 0.000 0.750 57 E HN 0.190 nan 8.360 nan 0.000 0.448 58 G N -0.031 108.766 108.800 -0.005 0.000 2.534 58 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 58 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 58 G C 1.439 176.331 174.900 -0.013 0.000 1.128 58 G CA 0.595 45.686 45.100 -0.016 0.000 0.784 58 G HN 0.296 nan 8.290 nan 0.000 0.542 59 L N -0.516 120.712 121.223 0.008 0.000 2.240 59 L HA 0.101 4.441 4.340 -0.000 0.000 0.211 59 L C 2.728 179.620 176.870 0.037 0.000 1.106 59 L CA 0.555 55.414 54.840 0.033 0.000 0.793 59 L CB -0.269 41.819 42.059 0.049 0.000 0.927 59 L HN 0.125 nan 8.230 nan 0.000 0.446 60 K N 0.933 121.344 120.400 0.018 0.000 2.044 60 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 60 K C 2.069 178.677 176.600 0.014 0.000 1.049 60 K CA 2.120 58.416 56.287 0.014 0.000 0.927 60 K CB -0.150 32.350 32.500 0.001 0.000 0.713 60 K HN 0.458 nan 8.250 nan 0.000 0.443 61 E N 0.951 121.145 120.200 -0.010 0.000 2.204 61 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 61 E C 1.873 178.439 176.600 -0.058 0.000 0.989 61 E CA 1.083 57.465 56.400 -0.030 0.000 0.824 61 E CB -0.207 29.463 29.700 -0.049 0.000 0.756 61 E HN 0.315 nan 8.360 nan 0.000 0.477 62 I N 1.600 122.129 120.570 -0.067 0.000 2.286 62 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 62 I C 2.681 178.862 176.117 0.106 0.000 1.104 62 I CA 1.037 62.262 61.300 -0.125 0.000 1.397 62 I CB -0.244 37.682 38.000 -0.123 0.000 1.072 62 I HN 0.212 nan 8.210 nan 0.000 0.417 63 A N 0.066 123.004 122.820 0.196 0.000 1.969 63 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 63 A C 2.245 179.945 177.584 0.194 0.000 1.169 63 A CA 1.396 53.580 52.037 0.246 0.000 0.635 63 A CB -0.360 18.696 19.000 0.094 0.000 0.810 63 A HN 0.289 nan 8.150 nan 0.000 0.445 64 E N 0.907 121.176 120.200 0.114 0.000 2.051 64 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 64 E C 1.434 178.106 176.600 0.119 0.000 0.991 64 E CA 1.427 57.887 56.400 0.100 0.000 0.799 64 E CB -0.406 29.323 29.700 0.048 0.000 0.748 64 E HN 0.541 nan 8.360 nan 0.000 0.449 65 D N 0.090 120.544 120.400 0.091 0.000 2.123 65 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 65 D C 1.751 178.169 176.300 0.197 0.000 0.992 65 D CA 1.693 55.765 54.000 0.120 0.000 0.833 65 D CB -0.426 40.383 40.800 0.015 0.000 0.954 65 D HN 0.252 nan 8.370 nan 0.000 0.455 66 A N 0.865 123.807 122.820 0.202 0.000 1.877 66 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 66 A C 2.198 179.859 177.584 0.129 0.000 1.186 66 A CA 1.755 53.728 52.037 -0.106 0.000 0.620 66 A CB -0.542 18.501 19.000 0.071 0.000 0.822 66 A HN 0.138 nan 8.150 nan 0.000 0.443 67 R N -0.318 120.354 120.500 0.286 0.000 2.080 67 R HA -0.108 4.232 4.340 -0.000 0.000 0.236 67 R C 2.029 178.420 176.300 0.151 0.000 1.137 67 R CA 1.843 58.099 56.100 0.259 0.000 0.943 67 R CB -0.431 30.046 30.300 0.295 0.000 0.846 67 R HN 0.532 nan 8.270 nan 0.000 0.431 68 L N 0.218 121.515 121.223 0.123 0.000 2.093 68 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 68 L C 2.321 179.179 176.870 -0.021 0.000 1.085 68 L CA 1.418 56.290 54.840 0.054 0.000 0.755 68 L CB -0.460 41.636 42.059 0.060 0.000 0.904 68 L HN 0.336 nan 8.230 nan 0.000 0.435 69 E N 0.053 120.249 120.200 -0.006 0.000 2.106 69 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 69 E C 1.640 177.931 176.600 -0.514 0.000 0.984 69 E CA 1.061 57.377 56.400 -0.139 0.000 0.806 69 E CB 0.020 29.773 29.700 0.088 0.000 0.750 69 E HN 0.464 nan 8.360 nan 0.000 0.458 70 D N 0.295 120.551 120.400 -0.240 0.000 2.178 70 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 70 D C 1.867 178.141 176.300 -0.042 0.000 0.974 70 D CA 0.621 54.531 54.000 -0.151 0.000 0.841 70 D CB -0.149 40.668 40.800 0.028 0.000 0.953 70 D HN 0.068 nan 8.370 nan 0.000 0.478 71 R N 0.556 121.006 120.500 -0.085 0.000 2.096 71 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 71 R C 2.299 178.604 176.300 0.008 0.000 1.127 71 R CA 0.663 56.683 56.100 -0.133 0.000 0.968 71 R CB -0.184 29.830 30.300 -0.476 0.000 0.861 71 R HN 0.179 nan 8.270 nan 0.000 0.440 72 L N -0.868 120.317 121.223 -0.062 0.000 2.217 72 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 72 L C 2.081 178.995 176.870 0.074 0.000 1.107 72 L CA 1.187 56.020 54.840 -0.012 0.000 0.783 72 L CB -0.466 41.564 42.059 -0.047 0.000 0.919 72 L HN 0.376 nan 8.230 nan 0.000 0.442 73 H N -1.246 117.856 119.070 0.053 0.000 2.353 73 H HA -0.231 4.324 4.556 -0.000 0.000 0.300 73 H C 2.100 177.491 175.328 0.106 0.000 1.090 73 H CA 1.538 57.592 56.048 0.010 0.000 1.327 73 H CB -0.056 29.710 29.762 0.007 0.000 1.383 73 H HN 0.255 nan 8.280 nan 0.000 0.508 74 F N 2.301 122.366 119.950 0.192 0.000 2.095 74 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 74 F C 2.215 178.098 175.800 0.139 0.000 1.104 74 F CA 1.327 59.445 58.000 0.196 0.000 1.232 74 F CB -0.074 39.057 39.000 0.218 0.000 0.987 74 F HN 0.012 nan 8.300 nan 0.000 0.475 75 E N 0.800 120.985 120.200 -0.024 0.000 2.077 75 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 75 E C 1.290 177.811 176.600 -0.131 0.000 0.989 75 E CA 0.542 56.852 56.400 -0.149 0.000 0.800 75 E CB -0.820 28.883 29.700 0.006 0.000 0.746 75 E HN 0.329 nan 8.360 nan 0.000 0.452 79 Q N 1.200 120.995 119.800 -0.009 0.000 2.077 79 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 79 Q C 2.252 178.296 176.000 0.074 0.000 0.989 79 Q CA 2.019 57.841 55.803 0.032 0.000 0.853 79 Q CB 0.007 28.735 28.738 -0.016 0.000 0.907 79 Q HN 0.161 nan 8.270 nan 0.000 0.418 80 R N 0.567 121.090 120.500 0.038 0.000 2.120 80 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 80 R C 1.985 178.306 176.300 0.035 0.000 1.123 80 R CA 1.401 57.522 56.100 0.035 0.000 0.975 80 R CB -0.606 29.708 30.300 0.023 0.000 0.866 80 R HN 0.456 nan 8.270 nan 0.000 0.446 81 I N -0.603 119.981 120.570 0.024 0.000 2.208 81 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 81 I C 1.538 177.576 176.117 -0.132 0.000 1.097 81 I CA 1.465 62.725 61.300 -0.066 0.000 1.363 81 I CB -0.265 37.659 38.000 -0.127 0.000 1.051 81 I HN 0.173 nan 8.210 nan 0.000 0.413 82 Y N 0.698 120.983 120.300 -0.024 0.000 2.314 82 Y HA -0.148 4.402 4.550 -0.000 0.000 0.293 82 Y C 2.478 178.369 175.900 -0.015 0.000 1.129 82 Y CA 1.009 59.096 58.100 -0.021 0.000 1.201 82 Y CB -0.243 38.200 38.460 -0.030 0.000 0.999 82 Y HN 0.151 nan 8.280 nan 0.000 0.541 83 E N 0.119 120.392 120.200 0.120 0.000 2.153 83 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 83 E C 1.563 178.183 176.600 0.033 0.000 0.988 83 E CA 1.076 57.514 56.400 0.064 0.000 0.811 83 E CB -0.240 29.487 29.700 0.045 0.000 0.746 83 E HN 0.467 nan 8.360 nan 0.000 0.466 84 L N -0.544 120.686 121.223 0.013 0.000 2.599 84 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 84 L C 1.290 178.148 176.870 -0.020 0.000 1.141 84 L CA 0.330 55.167 54.840 -0.005 0.000 0.877 84 L CB 0.115 42.167 42.059 -0.011 0.000 1.009 84 L HN 0.277 nan 8.230 nan 0.000 0.447 85 G N -0.258 108.530 108.800 -0.021 0.000 2.141 85 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.242 85 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.242 85 G C 0.449 175.297 174.900 -0.086 0.000 0.982 85 G CA -0.115 44.967 45.100 -0.029 0.000 0.662 85 G HN 0.514 nan 8.290 nan 0.000 0.527 86 G N -1.031 107.669 108.800 -0.166 0.000 2.568 86 G HA2 0.906 4.866 3.960 -0.000 0.000 0.293 86 G HA3 0.906 4.866 3.960 -0.000 0.000 0.293 86 G C 0.281 174.856 174.900 -0.542 0.000 1.347 86 G CA -0.211 44.739 45.100 -0.250 0.000 1.039 86 G HN 1.425 nan 8.290 nan 0.000 0.523 87 G N -1.791 106.693 108.800 -0.527 0.000 2.684 87 G HA2 0.522 4.482 3.960 -0.000 0.000 0.290 87 G HA3 0.522 4.482 3.960 -0.000 0.000 0.290 87 G C -0.955 173.737 174.900 -0.346 0.000 1.425 87 G CA -0.911 43.736 45.100 -0.755 0.000 0.822 87 G HN 0.591 nan 8.290 nan 0.000 0.482 88 L N 0.808 121.950 121.223 -0.134 0.000 2.453 88 L HA 0.318 4.658 4.340 -0.000 0.000 0.261 88 L C -1.666 175.207 176.870 0.006 0.000 1.179 88 L CA -1.417 53.428 54.840 0.007 0.000 0.813 88 L CB 0.648 42.777 42.059 0.117 0.000 1.110 88 L HN 0.261 nan 8.230 nan 0.000 0.466 89 P HA 0.036 nan 4.420 nan 0.000 0.266 89 P C 0.231 177.531 177.300 0.000 0.000 1.195 89 P CA -0.144 62.952 63.100 -0.008 0.000 0.768 89 P CB 0.544 32.236 31.700 -0.013 0.000 0.838 90 R N 2.129 122.631 120.500 0.003 0.000 2.096 90 R HA -0.134 4.206 4.340 -0.000 0.000 0.240 90 R C 0.650 176.948 176.300 -0.004 0.000 1.139 90 R CA 1.518 57.622 56.100 0.007 0.000 0.952 90 R CB -0.071 30.233 30.300 0.007 0.000 0.854 90 R HN 0.551 nan 8.270 nan 0.000 0.436 91 D N -0.520 119.874 120.400 -0.010 0.000 2.175 91 D HA 0.018 4.658 4.640 -0.000 0.000 0.248 91 D C 0.761 177.042 176.300 -0.032 0.000 1.047 91 D CA -0.244 53.746 54.000 -0.016 0.000 0.883 91 D CB 1.518 42.312 40.800 -0.009 0.000 1.180 91 D HN 0.182 nan 8.370 nan 0.000 0.438 92 I N 3.255 123.800 120.570 -0.042 0.000 2.493 92 I HA -0.183 3.987 4.170 -0.000 0.000 0.254 92 I C 2.098 178.194 176.117 -0.035 0.000 1.160 92 I CA 0.756 62.017 61.300 -0.065 0.000 1.445 92 I CB 0.207 38.171 38.000 -0.060 0.000 1.086 92 I HN 0.331 nan 8.210 nan 0.000 0.433 93 R N 0.001 120.490 120.500 -0.019 0.000 2.092 93 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 93 R C 2.239 178.542 176.300 0.006 0.000 1.119 93 R CA 1.277 57.376 56.100 -0.002 0.000 0.970 93 R CB -0.325 29.976 30.300 0.001 0.000 0.864 93 R HN 0.470 nan 8.270 nan 0.000 0.440 94 Q N 0.549 120.348 119.800 -0.002 0.000 2.061 94 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 94 Q C 2.140 178.142 176.000 0.004 0.000 0.984 94 Q CA 1.404 57.207 55.803 0.001 0.000 0.846 94 Q CB -0.175 28.560 28.738 -0.005 0.000 0.902 94 Q HN 0.198 nan 8.270 nan 0.000 0.421 95 L N 0.470 121.689 121.223 -0.007 0.000 2.013 95 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 95 L C 2.177 179.069 176.870 0.036 0.000 1.073 95 L CA 2.132 56.973 54.840 0.001 0.000 0.753 95 L CB -0.639 41.388 42.059 -0.053 0.000 0.890 95 L HN 0.181 nan 8.230 nan 0.000 0.432 96 A N -0.956 121.890 122.820 0.043 0.000 1.908 96 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 96 A C 2.017 179.638 177.584 0.063 0.000 1.181 96 A CA 2.011 54.093 52.037 0.075 0.000 0.627 96 A CB -0.842 18.202 19.000 0.073 0.000 0.818 96 A HN 0.554 nan 8.150 nan 0.000 0.445 97 D N 0.008 120.434 120.400 0.042 0.000 2.144 97 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 97 D C 1.804 178.118 176.300 0.022 0.000 0.978 97 D CA 1.577 55.597 54.000 0.033 0.000 0.833 97 D CB -0.319 40.496 40.800 0.025 0.000 0.961 97 D HN 0.742 nan 8.370 nan 0.000 0.470 98 I N -1.648 118.933 120.570 0.018 0.000 3.684 98 I HA 0.112 4.282 4.170 -0.000 0.000 0.304 98 I C 0.822 176.942 176.117 0.005 0.000 1.278 98 I CA -0.262 61.042 61.300 0.006 0.000 1.272 98 I CB 0.015 38.015 38.000 -0.000 0.000 1.029 98 I HN -0.273 nan 8.210 nan 0.000 0.458 99 S N 1.825 117.539 115.700 0.023 0.000 2.573 99 S HA 0.123 4.593 4.470 -0.000 0.000 0.297 99 S C 1.585 176.179 174.600 -0.011 0.000 1.280 99 S CA 0.452 58.667 58.200 0.025 0.000 1.061 99 S CB 0.962 64.196 63.200 0.055 0.000 0.812 99 S HN 0.558 nan 8.310 nan 0.000 0.500 100 A N 4.521 127.316 122.820 -0.042 0.000 2.019 100 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 100 A C 1.087 178.637 177.584 -0.057 0.000 1.164 100 A CA 0.962 52.952 52.037 -0.078 0.000 0.644 100 A CB -0.725 18.179 19.000 -0.160 0.000 0.805 100 A HN 0.843 nan 8.150 nan 0.000 0.449 101 C N -1.593 117.687 119.300 -0.034 0.000 2.470 101 C HA 0.637 5.097 4.460 -0.000 0.000 0.341 101 C C 0.997 175.964 174.990 -0.038 0.000 1.190 101 C CA -0.905 58.097 59.018 -0.027 0.000 1.904 101 C CB 1.147 28.883 27.740 -0.006 0.000 2.354 101 C HN 0.446 nan 8.230 nan 0.000 0.509 102 S N 0.977 116.643 115.700 -0.056 0.000 2.572 102 S HA 0.050 4.520 4.470 -0.000 0.000 0.279 102 S C -0.030 174.439 174.600 -0.218 0.000 1.341 102 S CA -0.143 57.995 58.200 -0.103 0.000 1.043 102 S CB 0.035 63.186 63.200 -0.081 0.000 0.887 102 S HN 0.723 nan 8.310 nan 0.000 0.516 103 D N 2.678 122.841 120.400 -0.396 0.000 2.450 103 D HA 0.108 4.748 4.640 -0.000 0.000 0.247 103 D C 0.030 175.705 176.300 -1.041 0.000 1.162 103 D CA 0.318 53.795 54.000 -0.872 0.000 0.879 103 D CB 0.723 40.719 40.800 -1.341 0.000 1.163 103 D HN 0.605 nan 8.370 nan 0.000 0.472 104 A N 4.643 126.869 122.820 -0.989 0.000 3.063 104 A HA 0.107 4.427 4.320 -0.000 0.000 0.263 104 A C -0.191 177.079 177.584 -0.523 0.000 1.736 104 A CA -0.366 51.361 52.037 -0.515 0.000 1.408 104 A CB -0.761 18.195 19.000 -0.074 0.000 1.108 104 A HN 0.479 nan 8.150 nan 0.000 0.621 105 Y N -0.232 119.841 120.300 -0.379 0.000 2.480 105 Y HA 0.177 4.727 4.550 -0.000 0.000 0.338 105 Y C 0.786 176.611 175.900 -0.125 0.000 1.220 105 Y CA -0.585 57.385 58.100 -0.217 0.000 1.430 105 Y CB 0.529 38.904 38.460 -0.141 0.000 1.311 105 Y HN 0.475 nan 8.280 nan 0.000 0.575 106 L N 6.731 128.001 121.223 0.078 0.000 2.513 106 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 106 L C -2.012 174.865 176.870 0.011 0.000 1.187 106 L CA -1.350 53.457 54.840 -0.055 0.000 0.895 106 L CB -0.209 41.694 42.059 -0.260 0.000 1.147 106 L HN 0.398 nan 8.230 nan 0.000 0.483 107 P HA 0.063 nan 4.420 nan 0.000 0.274 107 P C 0.037 177.415 177.300 0.130 0.000 1.256 107 P CA -0.290 62.853 63.100 0.071 0.000 0.795 107 P CB 0.713 32.448 31.700 0.058 0.000 1.038 108 E N -0.199 120.052 120.200 0.085 0.000 2.046 108 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 108 E C 0.752 177.387 176.600 0.057 0.000 0.982 108 E CA 0.722 57.173 56.400 0.085 0.000 0.800 108 E CB -0.108 29.609 29.700 0.028 0.000 0.756 108 E HN 0.337 nan 8.360 nan 0.000 0.449 109 N N 1.134 119.831 118.700 -0.004 0.000 3.250 109 N HA -0.027 4.713 4.740 -0.000 0.000 0.307 109 N C 0.455 175.908 175.510 -0.096 0.000 1.355 109 N CA -0.219 52.764 53.050 -0.111 0.000 1.192 109 N CB -0.263 38.171 38.487 -0.089 0.000 1.478 109 N HN 0.344 nan 8.380 nan 0.000 0.543 110 W N 0.431 121.708 121.300 -0.038 0.000 2.465 110 W HA 0.001 4.661 4.660 -0.000 0.000 0.268 110 W C 0.495 177.011 176.519 -0.005 0.000 1.242 110 W CA 0.059 57.382 57.345 -0.037 0.000 1.248 110 W CB -0.289 29.129 29.460 -0.071 0.000 1.118 110 W HN 0.184 nan 8.180 nan 0.000 0.587 111 K N 0.669 120.681 120.400 -0.645 0.000 2.280 111 K HA -0.149 4.171 4.320 -0.000 0.000 0.202 111 K C 0.273 176.761 176.600 -0.187 0.000 1.047 111 K CA 1.073 57.037 56.287 -0.539 0.000 0.942 111 K CB -0.335 31.727 32.500 -0.729 0.000 0.739 111 K HN -0.102 nan 8.250 nan 0.000 0.457 112 D N 1.103 121.420 120.400 -0.139 0.000 2.336 112 D HA 0.024 4.664 4.640 -0.000 0.000 0.249 112 D C -1.636 174.658 176.300 -0.009 0.000 1.213 112 D CA -2.441 51.519 54.000 -0.066 0.000 0.870 112 D CB 1.282 42.040 40.800 -0.069 0.000 1.076 112 D HN -0.079 nan 8.370 nan 0.000 0.483 113 P HA -0.133 nan 4.420 nan 0.000 0.222 113 P C 0.851 178.147 177.300 -0.006 0.000 1.147 113 P CA 0.820 63.937 63.100 0.028 0.000 0.790 113 P CB 0.370 32.085 31.700 0.026 0.000 0.780 114 K N -0.003 120.380 120.400 -0.029 0.000 2.209 114 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 114 K C 2.012 178.579 176.600 -0.055 0.000 1.048 114 K CA 0.936 57.189 56.287 -0.056 0.000 0.940 114 K CB -0.130 32.326 32.500 -0.075 0.000 0.729 114 K HN 0.176 nan 8.250 nan 0.000 0.451 115 E N 0.912 121.093 120.200 -0.031 0.000 2.072 115 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 115 E C 2.064 178.648 176.600 -0.028 0.000 0.985 115 E CA 0.905 57.293 56.400 -0.020 0.000 0.801 115 E CB -0.086 29.616 29.700 0.004 0.000 0.750 115 E HN 0.368 nan 8.360 nan 0.000 0.452 116 I N 0.901 121.459 120.570 -0.019 0.000 2.252 116 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 116 I C 2.508 178.524 176.117 -0.168 0.000 1.102 116 I CA 0.824 62.084 61.300 -0.066 0.000 1.385 116 I CB -0.349 37.636 38.000 -0.024 0.000 1.064 116 I HN 0.061 nan 8.210 nan 0.000 0.414 117 L N 0.631 121.766 121.223 -0.148 0.000 2.083 117 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 117 L C 2.559 179.313 176.870 -0.193 0.000 1.083 117 L CA 1.472 56.188 54.840 -0.207 0.000 0.752 117 L CB -0.535 41.476 42.059 -0.080 0.000 0.899 117 L HN 0.196 nan 8.230 nan 0.000 0.433 118 K N -0.425 119.907 120.400 -0.113 0.000 2.032 118 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 118 K C 2.033 178.584 176.600 -0.082 0.000 1.048 118 K CA 1.302 57.551 56.287 -0.064 0.000 0.927 118 K CB -0.239 32.239 32.500 -0.037 0.000 0.712 118 K HN 0.082 nan 8.250 nan 0.000 0.441 119 V N 1.751 121.595 119.914 -0.116 0.000 2.295 119 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 119 V C 2.201 178.189 176.094 -0.177 0.000 1.049 119 V CA 1.572 63.801 62.300 -0.118 0.000 1.024 119 V CB -0.420 31.335 31.823 -0.114 0.000 0.648 119 V HN 0.265 nan 8.190 nan 0.000 0.447 120 L N -0.813 120.187 121.223 -0.372 0.000 2.012 120 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 120 L C 2.472 179.157 176.870 -0.309 0.000 1.073 120 L CA 1.431 55.899 54.840 -0.620 0.000 0.748 120 L CB -0.670 40.554 42.059 -1.392 0.000 0.891 120 L HN 0.333 nan 8.230 nan 0.000 0.431 121 L N -0.138 120.958 121.223 -0.211 0.000 2.017 121 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 121 L C 2.526 179.464 176.870 0.114 0.000 1.073 121 L CA 1.803 56.700 54.840 0.095 0.000 0.745 121 L CB -0.589 41.554 42.059 0.140 0.000 0.894 121 L HN 0.233 nan 8.230 nan 0.000 0.432 122 E N -0.379 119.853 120.200 0.053 0.000 2.110 122 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 122 E C 2.122 178.768 176.600 0.078 0.000 0.988 122 E CA 1.174 57.609 56.400 0.058 0.000 0.804 122 E CB -0.304 29.411 29.700 0.024 0.000 0.745 122 E HN 0.662 nan 8.360 nan 0.000 0.458 123 A N 1.883 124.761 122.820 0.098 0.000 1.877 123 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 123 A C 2.038 179.750 177.584 0.213 0.000 1.186 123 A CA 1.260 53.393 52.037 0.161 0.000 0.620 123 A CB -0.256 18.910 19.000 0.278 0.000 0.822 123 A HN 0.065 nan 8.150 nan 0.000 0.443 124 E N 0.071 120.439 120.200 0.280 0.000 2.077 124 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 124 E C 2.160 178.875 176.600 0.191 0.000 0.989 124 E CA 1.372 57.952 56.400 0.301 0.000 0.800 124 E CB -0.499 29.442 29.700 0.402 0.000 0.746 124 E HN 0.783 nan 8.360 nan 0.000 0.452 125 Q N -0.130 119.762 119.800 0.153 0.000 2.124 125 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 125 Q C 2.424 178.468 176.000 0.072 0.000 0.977 125 Q CA 1.337 57.201 55.803 0.101 0.000 0.850 125 Q CB -0.309 28.482 28.738 0.087 0.000 0.901 125 Q HN 0.311 nan 8.270 nan 0.000 0.429 126 C N 0.180 119.521 119.300 0.068 0.000 2.446 126 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 126 C C 2.829 177.829 174.990 0.016 0.000 1.275 126 C CA 0.971 60.007 59.018 0.030 0.000 1.727 126 C CB -0.979 26.774 27.740 0.022 0.000 2.010 126 C HN 0.597 nan 8.230 nan 0.000 0.486 127 A N 0.403 123.266 122.820 0.071 0.000 1.940 127 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 127 A C 2.068 179.738 177.584 0.143 0.000 1.176 127 A CA 1.985 54.083 52.037 0.101 0.000 0.631 127 A CB -0.699 18.456 19.000 0.259 0.000 0.814 127 A HN 0.677 nan 8.150 nan 0.000 0.446 128 I N -0.986 119.660 120.570 0.127 0.000 2.142 128 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 128 I C 2.804 178.961 176.117 0.066 0.000 1.078 128 I CA 1.595 62.957 61.300 0.103 0.000 1.343 128 I CB -0.365 37.672 38.000 0.062 0.000 1.046 128 I HN 0.287 nan 8.210 nan 0.000 0.405 129 R N 0.026 120.542 120.500 0.027 0.000 2.105 129 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 129 R C 2.328 178.604 176.300 -0.040 0.000 1.135 129 R CA 2.037 58.135 56.100 -0.002 0.000 0.967 129 R CB -0.598 29.696 30.300 -0.010 0.000 0.861 129 R HN 0.399 nan 8.270 nan 0.000 0.442 130 T N -0.434 114.055 114.554 -0.109 0.000 2.701 130 T HA -0.163 4.187 4.350 -0.000 0.000 0.263 130 T C 1.372 175.904 174.700 -0.280 0.000 1.040 130 T CA 1.365 63.306 62.100 -0.265 0.000 1.147 130 T CB -0.263 68.334 68.868 -0.452 0.000 0.865 130 T HN 0.452 nan 8.240 nan 0.000 0.426 131 W N 1.265 122.545 121.300 -0.034 0.000 2.518 131 W HA 0.122 4.782 4.660 -0.000 0.000 0.273 131 W C 2.487 178.970 176.519 -0.061 0.000 1.247 131 W CA -0.053 57.255 57.345 -0.062 0.000 1.288 131 W CB -0.016 29.380 29.460 -0.107 0.000 1.107 131 W HN 0.092 nan 8.180 nan 0.000 0.586 132 K N 1.485 121.973 120.400 0.148 0.000 2.097 132 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 132 K C 1.725 178.366 176.600 0.068 0.000 1.050 132 K CA 1.828 58.164 56.287 0.081 0.000 0.938 132 K CB -0.380 32.147 32.500 0.045 0.000 0.718 132 K HN 0.173 nan 8.250 nan 0.000 0.442 133 E N -0.346 119.877 120.200 0.039 0.000 2.077 133 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 133 E C 1.723 178.361 176.600 0.063 0.000 0.989 133 E CA 1.394 57.810 56.400 0.028 0.000 0.800 133 E CB 0.064 29.754 29.700 -0.017 0.000 0.746 133 E HN 0.129 nan 8.360 nan 0.000 0.452 134 V N 0.599 120.562 119.914 0.082 0.000 2.343 134 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 134 V C 2.532 178.734 176.094 0.180 0.000 1.051 134 V CA 1.653 64.034 62.300 0.134 0.000 1.036 134 V CB -0.517 31.441 31.823 0.224 0.000 0.654 134 V HN 0.547 nan 8.190 nan 0.000 0.451 135 C N -0.734 118.673 119.300 0.179 0.000 2.429 135 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 135 C C 1.431 176.630 174.990 0.349 0.000 1.262 135 C CA -0.022 59.157 59.018 0.268 0.000 1.733 135 C CB -0.997 26.834 27.740 0.151 0.000 2.010 135 C HN 0.559 nan 8.230 nan 0.000 0.483 139 Y N 3.944 124.265 120.300 0.034 0.000 2.804 139 Y HA 0.368 4.918 4.550 -0.000 0.000 0.338 139 Y C 1.448 177.256 175.900 -0.153 0.000 1.252 139 Y CA 1.050 59.031 58.100 -0.199 0.000 1.576 139 Y CB -0.358 38.029 38.460 -0.122 0.000 1.223 139 Y HN 0.826 nan 8.280 nan 0.000 0.536 140 G N 4.547 112.913 108.800 -0.724 0.000 2.148 140 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 140 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 140 G C 0.691 175.410 174.900 -0.301 0.000 0.981 140 G CA 0.693 45.415 45.100 -0.630 0.000 0.670 140 G HN 0.688 nan 8.290 nan 0.000 0.528 141 K N -1.504 118.783 120.400 -0.187 0.000 2.665 141 K HA 0.161 4.481 4.320 -0.000 0.000 0.197 141 K C -0.322 176.251 176.600 -0.046 0.000 1.463 141 K CA 0.175 56.407 56.287 -0.093 0.000 1.107 141 K CB 0.799 33.267 32.500 -0.053 0.000 1.584 141 K HN 0.102 nan 8.250 nan 0.000 0.558 142 D N 1.405 121.798 120.400 -0.013 0.000 2.400 142 D HA 0.228 4.868 4.640 -0.000 0.000 0.272 142 D C -2.326 174.016 176.300 0.070 0.000 1.220 142 D CA -2.243 51.775 54.000 0.030 0.000 0.897 142 D CB 1.538 42.371 40.800 0.054 0.000 1.134 142 D HN -0.200 nan 8.370 nan 0.000 0.507 143 P HA -0.161 nan 4.420 nan 0.000 0.216 143 P C 1.356 178.722 177.300 0.110 0.000 1.153 143 P CA 1.055 64.199 63.100 0.073 0.000 0.858 143 P CB 0.420 32.136 31.700 0.026 0.000 0.789 144 R N -0.467 120.074 120.500 0.068 0.000 2.062 144 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 144 R C 2.007 178.340 176.300 0.054 0.000 1.136 144 R CA 2.446 58.576 56.100 0.049 0.000 0.948 144 R CB -1.601 28.717 30.300 0.030 0.000 0.845 144 R HN 0.030 nan 8.270 nan 0.000 0.430 145 T N 0.164 114.760 114.554 0.070 0.000 2.788 145 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 145 T C 1.375 176.123 174.700 0.080 0.000 1.044 145 T CA 1.514 63.656 62.100 0.069 0.000 1.139 145 T CB -0.549 68.371 68.868 0.087 0.000 0.867 145 T HN 0.358 nan 8.240 nan 0.000 0.454 146 Y N 2.164 122.480 120.300 0.026 0.000 2.114 146 Y HA -0.182 4.368 4.550 -0.000 0.000 0.284 146 Y C 2.265 178.169 175.900 0.005 0.000 1.143 146 Y CA 1.757 59.879 58.100 0.037 0.000 1.135 146 Y CB -0.576 37.917 38.460 0.054 0.000 0.980 146 Y HN 0.181 nan 8.280 nan 0.000 0.499 147 D N -0.264 120.160 120.400 0.039 0.000 2.104 147 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 147 D C 2.113 178.309 176.300 -0.173 0.000 0.994 147 D CA 1.945 55.911 54.000 -0.056 0.000 0.830 147 D CB -0.329 40.491 40.800 0.034 0.000 0.959 147 D HN 0.458 nan 8.370 nan 0.000 0.452 148 L N -0.036 121.102 121.223 -0.143 0.000 2.027 148 L HA -0.088 4.253 4.340 -0.000 0.000 0.206 148 L C 2.671 179.339 176.870 -0.337 0.000 1.074 148 L CA 1.152 55.875 54.840 -0.196 0.000 0.745 148 L CB -0.668 41.309 42.059 -0.136 0.000 0.898 148 L HN 0.072 nan 8.230 nan 0.000 0.433 149 A N -0.372 122.263 122.820 -0.309 0.000 1.902 149 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 149 A C 2.311 179.637 177.584 -0.430 0.000 1.181 149 A CA 1.854 53.674 52.037 -0.361 0.000 0.623 149 A CB -0.685 18.280 19.000 -0.058 0.000 0.818 149 A HN 0.514 nan 8.150 nan 0.000 0.443 150 Q N 0.023 119.526 119.800 -0.495 0.000 2.096 150 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 150 Q C 2.218 178.010 176.000 -0.346 0.000 0.982 150 Q CA 1.871 57.391 55.803 -0.471 0.000 0.850 150 Q CB -0.352 28.000 28.738 -0.643 0.000 0.901 150 Q HN 0.694 nan 8.270 nan 0.000 0.422 151 R N -0.146 120.157 120.500 -0.329 0.000 2.083 151 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 151 R C 2.555 178.627 176.300 -0.381 0.000 1.137 151 R CA 1.653 57.587 56.100 -0.276 0.000 0.951 151 R CB -0.353 29.815 30.300 -0.219 0.000 0.851 151 R HN 0.361 nan 8.270 nan 0.000 0.434 152 I N 0.762 120.965 120.570 -0.611 0.000 2.142 152 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 152 I C 2.551 178.215 176.117 -0.755 0.000 1.078 152 I CA 1.041 61.731 61.300 -1.017 0.000 1.343 152 I CB -0.315 36.723 38.000 -1.604 0.000 1.046 152 I HN 0.215 nan 8.210 nan 0.000 0.405 153 L N 0.465 121.359 121.223 -0.549 0.000 2.051 153 L HA -0.349 3.991 4.340 -0.000 0.000 0.214 153 L C 2.657 179.389 176.870 -0.231 0.000 1.076 153 L CA 1.852 56.543 54.840 -0.249 0.000 0.758 153 L CB -0.390 41.589 42.059 -0.133 0.000 0.890 153 L HN 0.410 nan 8.230 nan 0.000 0.433 154 Q N -0.406 119.245 119.800 -0.247 0.000 2.077 154 Q HA -0.279 4.061 4.340 -0.000 0.000 0.206 154 Q C 1.996 177.852 176.000 -0.240 0.000 0.989 154 Q CA 2.280 57.966 55.803 -0.196 0.000 0.853 154 Q CB 0.021 28.662 28.738 -0.162 0.000 0.907 154 Q HN 0.590 nan 8.270 nan 0.000 0.418 155 E N -0.432 119.585 120.200 -0.304 0.000 2.152 155 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 155 E C 1.866 178.010 176.600 -0.759 0.000 0.983 155 E CA 0.626 56.770 56.400 -0.428 0.000 0.818 155 E CB 0.169 29.739 29.700 -0.217 0.000 0.758 155 E HN 0.331 nan 8.360 nan 0.000 0.467 156 E N 0.810 120.721 120.200 -0.482 0.000 2.106 156 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 156 E C 2.169 178.636 176.600 -0.222 0.000 0.984 156 E CA 0.668 56.888 56.400 -0.300 0.000 0.806 156 E CB -0.196 29.489 29.700 -0.026 0.000 0.750 156 E HN 0.357 nan 8.360 nan 0.000 0.458 157 I N 1.382 121.829 120.570 -0.205 0.000 2.208 157 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 157 I C 2.337 178.312 176.117 -0.235 0.000 1.097 157 I CA 1.292 62.499 61.300 -0.155 0.000 1.363 157 I CB -0.229 37.701 38.000 -0.117 0.000 1.051 157 I HN 0.089 nan 8.210 nan 0.000 0.413 158 E N -0.159 119.817 120.200 -0.373 0.000 2.077 158 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 158 E C 2.085 178.049 176.600 -1.061 0.000 0.989 158 E CA 1.297 57.360 56.400 -0.561 0.000 0.800 158 E CB -0.209 29.197 29.700 -0.489 0.000 0.746 158 E HN 0.661 nan 8.360 nan 0.000 0.452 159 H N 0.199 118.645 119.070 -1.040 0.000 2.321 159 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 159 H C 2.294 177.303 175.328 -0.532 0.000 1.087 159 H CA 0.897 56.332 56.048 -1.021 0.000 1.319 159 H CB 0.095 29.634 29.762 -0.372 0.000 1.379 159 H HN 0.157 nan 8.280 nan 0.000 0.501 160 E N 1.081 121.244 120.200 -0.061 0.000 2.085 160 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 160 E C 2.414 179.047 176.600 0.055 0.000 0.994 160 E CA 0.861 57.324 56.400 0.105 0.000 0.801 160 E CB -0.053 29.700 29.700 0.089 0.000 0.743 160 E HN 0.461 nan 8.360 nan 0.000 0.453 161 A N 0.731 123.511 122.820 -0.065 0.000 1.933 161 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 161 A C 1.762 179.427 177.584 0.135 0.000 1.175 161 A CA 1.205 53.255 52.037 0.022 0.000 0.628 161 A CB -0.886 18.109 19.000 -0.008 0.000 0.814 161 A HN 0.415 nan 8.150 nan 0.000 0.444 162 W N -0.685 120.540 121.300 -0.125 0.000 2.355 162 W HA -0.072 4.588 4.660 -0.000 0.000 0.309 162 W C 1.938 178.371 176.519 -0.144 0.000 1.206 162 W CA 0.659 57.868 57.345 -0.225 0.000 1.284 162 W CB -1.661 27.508 29.460 -0.485 0.000 1.145 162 W HN 0.386 nan 8.180 nan 0.000 0.502 163 F N -0.188 119.951 119.950 0.315 0.000 2.259 163 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 163 F C 2.338 178.248 175.800 0.183 0.000 1.088 163 F CA 0.579 58.698 58.000 0.198 0.000 1.358 163 F CB -1.592 37.500 39.000 0.154 0.000 1.040 163 F HN -0.231 nan 8.300 nan 0.000 0.505 164 L N -0.113 121.327 121.223 0.362 0.000 2.083 164 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 164 L C 2.481 179.539 176.870 0.313 0.000 1.083 164 L CA 1.589 56.646 54.840 0.362 0.000 0.752 164 L CB -0.546 41.658 42.059 0.241 0.000 0.899 164 L HN 0.182 nan 8.230 nan 0.000 0.433 165 E N 0.263 120.599 120.200 0.228 0.000 2.150 165 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 165 E C 2.285 178.969 176.600 0.141 0.000 0.985 165 E CA 0.756 57.258 56.400 0.169 0.000 0.814 165 E CB 0.103 29.885 29.700 0.137 0.000 0.752 165 E HN 0.448 nan 8.360 nan 0.000 0.466 166 L N 0.225 121.540 121.223 0.154 0.000 2.068 166 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 166 L C 2.540 179.436 176.870 0.043 0.000 1.076 166 L CA 0.629 55.532 54.840 0.105 0.000 0.753 166 L CB -0.340 41.809 42.059 0.150 0.000 0.910 166 L HN 0.209 nan 8.230 nan 0.000 0.439 167 L N -1.704 119.529 121.223 0.016 0.000 2.005 167 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 167 L C 0.673 177.318 176.870 -0.376 0.000 1.072 167 L CA 1.231 55.925 54.840 -0.243 0.000 0.744 167 L CB -0.097 41.710 42.059 -0.419 0.000 0.895 167 L HN 0.093 nan 8.230 nan 0.000 0.433 168 Y N -1.845 118.494 120.300 0.065 0.000 2.618 168 Y HA 0.417 4.967 4.550 -0.000 0.000 0.326 168 Y C 1.068 176.996 175.900 0.047 0.000 1.168 168 Y CA -0.785 57.344 58.100 0.049 0.000 1.269 168 Y CB 0.408 38.897 38.460 0.048 0.000 1.388 168 Y HN -0.221 nan 8.280 nan 0.000 0.528 169 G N 0.409 109.333 108.800 0.208 0.000 3.562 169 G HA2 0.113 4.073 3.960 -0.000 0.000 0.279 169 G HA3 0.113 4.073 3.960 -0.000 0.000 0.279 169 G C -0.073 174.893 174.900 0.110 0.000 1.314 169 G CA -0.416 44.757 45.100 0.121 0.000 1.189 169 G HN 0.366 nan 8.290 nan 0.000 0.562 170 R N 1.471 122.054 120.500 0.139 0.000 2.196 170 R HA 0.307 4.647 4.340 -0.000 0.000 0.340 170 R C -2.218 174.135 176.300 0.089 0.000 1.043 170 R CA -1.709 54.451 56.100 0.100 0.000 0.883 170 R CB 0.996 31.354 30.300 0.097 0.000 1.078 170 R HN 0.039 nan 8.270 nan 0.000 0.462 171 P HA -0.041 nan 4.420 nan 0.000 0.269 171 P C -0.445 176.899 177.300 0.073 0.000 1.217 171 P CA 0.170 63.307 63.100 0.061 0.000 0.783 171 P CB 1.330 33.057 31.700 0.045 0.000 0.898 172 S N 0.649 116.399 115.700 0.084 0.000 6.176 172 S HA 0.480 4.950 4.470 -0.000 0.000 0.108 172 S C 0.588 175.263 174.600 0.125 0.000 1.234 172 S CA 0.439 58.703 58.200 0.107 0.000 1.275 172 S CB -0.116 63.174 63.200 0.150 0.000 1.979 172 S HN 0.569 nan 8.310 nan 0.000 0.622 173 G N 1.315 110.219 108.800 0.174 0.000 3.265 173 G HA2 0.622 4.582 3.960 -0.000 0.000 0.171 173 G HA3 0.622 4.582 3.960 -0.000 0.000 0.171 173 G C -1.264 173.738 174.900 0.171 0.000 1.110 173 G CA 0.036 45.256 45.100 0.200 0.000 0.855 173 G HN 0.826 nan 8.290 nan 0.000 0.658 174 H N 0.000 119.097 119.070 0.045 0.000 2.539 174 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 174 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 174 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 174 H HN 0.000 nan 8.280 nan 0.000 0.496