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 1y0l_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVVTQESAX LTTSPGETVT LTcRSSVTTS NYATWVQEKP DHLFTGLIGG DATA SEQUENCE TNKRAPGVPA RFSGSLIGDR AALTITGAQT EDEAIYFcAL WNSNHLVFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.609 176.600 0.015 0.000 1.382 1 E CA 0.000 56.403 56.400 0.004 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 2 L N 2.655 123.895 121.223 0.028 0.000 2.499 2 L HA 0.323 4.663 4.340 -0.000 0.000 0.273 2 L C -1.011 175.868 176.870 0.015 0.000 1.195 2 L CA 0.113 54.959 54.840 0.010 0.000 0.882 2 L CB 0.801 42.851 42.059 -0.015 0.000 1.133 2 L HN 0.452 nan 8.230 nan 0.000 0.483 3 V N 6.161 126.082 119.914 0.011 0.000 2.444 3 V HA 0.411 4.531 4.120 -0.000 0.000 0.294 3 V C -0.435 175.670 176.094 0.019 0.000 1.022 3 V CA -0.727 61.586 62.300 0.022 0.000 0.850 3 V CB 1.928 33.766 31.823 0.025 0.000 0.992 3 V HN 0.559 nan 8.190 nan 0.000 0.426 4 V N 4.185 124.116 119.914 0.028 0.000 2.407 4 V HA 0.530 4.650 4.120 -0.000 0.000 0.278 4 V C 0.320 176.441 176.094 0.045 0.000 1.037 4 V CA -0.146 62.168 62.300 0.024 0.000 0.900 4 V CB 1.722 33.554 31.823 0.015 0.000 0.983 4 V HN 0.929 nan 8.190 nan 0.000 0.459 5 T N 5.477 120.055 114.554 0.040 0.000 2.841 5 T HA 0.594 4.944 4.350 -0.000 0.000 0.283 5 T C -0.586 174.151 174.700 0.061 0.000 1.000 5 T CA -0.552 61.579 62.100 0.052 0.000 0.977 5 T CB 1.670 70.565 68.868 0.045 0.000 0.979 5 T HN 0.718 nan 8.240 nan 0.000 0.446 6 Q N 1.173 121.015 119.800 0.070 0.000 2.451 6 Q HA 0.435 4.775 4.340 -0.000 0.000 0.281 6 Q C -0.946 175.100 176.000 0.077 0.000 1.099 6 Q CA -1.126 54.731 55.803 0.091 0.000 0.806 6 Q CB 2.085 30.883 28.738 0.100 0.000 1.419 6 Q HN 0.530 nan 8.270 nan 0.000 0.427 7 E N 0.297 120.549 120.200 0.086 0.000 2.392 7 E HA -0.031 4.319 4.350 -0.000 0.000 0.264 7 E C 0.516 177.150 176.600 0.057 0.000 1.024 7 E CA 0.259 56.698 56.400 0.065 0.000 0.903 7 E CB 0.675 30.413 29.700 0.064 0.000 0.963 7 E HN 0.649 nan 8.360 nan 0.000 0.432 8 S N 1.647 117.374 115.700 0.045 0.000 2.383 8 S HA 0.081 4.551 4.470 -0.000 0.000 0.227 8 S C 0.833 175.457 174.600 0.039 0.000 1.026 8 S CA 0.443 58.665 58.200 0.036 0.000 0.981 8 S CB 0.097 63.318 63.200 0.034 0.000 0.818 8 S HN 0.573 nan 8.310 nan 0.000 0.472 12 T N 0.123 114.712 114.554 0.058 0.000 2.841 12 T HA 0.672 5.022 4.350 -0.000 0.000 0.283 12 T C -0.620 174.107 174.700 0.046 0.000 1.000 12 T CA -0.579 61.566 62.100 0.075 0.000 0.977 12 T CB 2.257 71.185 68.868 0.099 0.000 0.979 12 T HN 0.611 nan 8.240 nan 0.000 0.446 13 T N 1.010 115.586 114.554 0.037 0.000 2.883 13 T HA 0.616 4.966 4.350 -0.000 0.000 0.301 13 T C -0.760 173.941 174.700 0.001 0.000 1.158 13 T CA -0.503 61.601 62.100 0.007 0.000 1.007 13 T CB 1.435 70.289 68.868 -0.023 0.000 1.186 13 T HN 0.492 nan 8.240 nan 0.000 0.499 14 S N 3.199 118.891 115.700 -0.012 0.000 2.617 14 S HA 0.598 5.068 4.470 -0.000 0.000 0.283 14 S C -2.550 172.025 174.600 -0.042 0.000 1.189 14 S CA -1.019 57.167 58.200 -0.024 0.000 1.036 14 S CB 1.174 64.365 63.200 -0.015 0.000 1.014 14 S HN 0.581 nan 8.310 nan 0.000 0.522 15 P HA 0.184 nan 4.420 nan 0.000 0.266 15 P C 0.978 178.246 177.300 -0.053 0.000 1.195 15 P CA 0.988 64.054 63.100 -0.057 0.000 0.768 15 P CB 0.208 31.872 31.700 -0.060 0.000 0.838 16 G N 1.245 110.008 108.800 -0.061 0.000 2.304 16 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 16 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 16 G C 0.298 175.159 174.900 -0.064 0.000 1.014 16 G CA -0.081 44.983 45.100 -0.060 0.000 0.619 16 G HN 0.555 nan 8.290 nan 0.000 0.525 17 E N 0.291 120.455 120.200 -0.061 0.000 2.376 17 E HA 0.493 4.843 4.350 -0.000 0.000 0.254 17 E C -0.228 176.322 176.600 -0.083 0.000 1.213 17 E CA 0.261 56.625 56.400 -0.061 0.000 0.945 17 E CB 0.484 30.156 29.700 -0.047 0.000 1.057 17 E HN 0.118 nan 8.360 nan 0.000 0.479 18 T N 0.805 115.312 114.554 -0.079 0.000 2.797 18 T HA 0.413 4.763 4.350 -0.000 0.000 0.279 18 T C -1.119 173.525 174.700 -0.093 0.000 0.991 18 T CA -0.480 61.561 62.100 -0.099 0.000 0.979 18 T CB 1.260 70.076 68.868 -0.087 0.000 0.943 18 T HN 0.150 nan 8.240 nan 0.000 0.444 19 V N 3.415 123.256 119.914 -0.121 0.000 2.876 19 V HA 0.797 4.917 4.120 -0.000 0.000 0.312 19 V C -0.952 175.059 176.094 -0.138 0.000 1.085 19 V CA -0.302 61.933 62.300 -0.109 0.000 0.945 19 V CB 2.631 34.393 31.823 -0.102 0.000 1.017 19 V HN 0.941 nan 8.190 nan 0.000 0.428 20 T N 6.882 121.370 114.554 -0.109 0.000 2.848 20 T HA 0.669 5.019 4.350 -0.000 0.000 0.285 20 T C -1.162 173.482 174.700 -0.095 0.000 0.995 20 T CA -0.300 61.726 62.100 -0.124 0.000 0.970 20 T CB 1.289 70.107 68.868 -0.085 0.000 0.976 20 T HN 0.413 nan 8.240 nan 0.000 0.441 21 L N 3.486 124.623 121.223 -0.143 0.000 2.317 21 L HA 0.685 5.025 4.340 -0.000 0.000 0.281 21 L C 0.950 177.881 176.870 0.102 0.000 1.024 21 L CA -0.441 54.381 54.840 -0.029 0.000 0.810 21 L CB 1.532 43.555 42.059 -0.060 0.000 1.240 21 L HN 0.825 nan 8.230 nan 0.000 0.427 22 T N -1.651 113.031 114.554 0.214 0.000 2.950 22 T HA 0.669 5.019 4.350 -0.000 0.000 0.288 22 T C -0.640 174.261 174.700 0.335 0.000 1.035 22 T CA -0.782 61.481 62.100 0.273 0.000 1.028 22 T CB 1.757 70.713 68.868 0.146 0.000 1.109 22 T HN 0.638 nan 8.240 nan 0.000 0.514 23 c N 2.974 121.737 118.600 0.273 0.000 2.446 23 c HA 0.777 5.347 4.570 -0.000 0.000 0.329 23 c C -0.462 173.677 174.090 0.082 0.000 1.166 23 c CA -0.667 55.739 56.329 0.128 0.000 1.341 23 c CB -0.109 42.410 42.510 0.015 0.000 1.970 23 c HN 1.192 nan 8.230 nan 0.000 0.452 24 R N 3.837 124.369 120.500 0.052 0.000 2.740 24 R HA 0.784 5.124 4.340 -0.000 0.000 0.282 24 R C -0.704 175.607 176.300 0.017 0.000 0.969 24 R CA -0.311 55.811 56.100 0.037 0.000 0.918 24 R CB 1.722 32.047 30.300 0.042 0.000 1.175 24 R HN 0.561 nan 8.270 nan 0.000 0.464 25 S N 0.429 116.134 115.700 0.008 0.000 2.541 25 S HA 0.115 4.585 4.470 -0.000 0.000 0.283 25 S C 0.582 175.182 174.600 0.001 0.000 1.196 25 S CA -0.627 57.571 58.200 -0.005 0.000 1.062 25 S CB 1.102 64.291 63.200 -0.018 0.000 1.009 25 S HN 0.712 nan 8.310 nan 0.000 0.502 26 S N 2.930 118.630 115.700 -0.000 0.000 2.859 26 S HA 0.368 4.838 4.470 -0.000 0.000 0.245 26 S C -0.188 174.411 174.600 -0.002 0.000 1.008 26 S CA -0.487 57.714 58.200 0.003 0.000 1.089 26 S CB -0.755 62.449 63.200 0.006 0.000 0.798 26 S HN 0.482 nan 8.310 nan 0.000 0.477 27 V N 1.434 121.348 119.914 -0.000 0.000 2.777 27 V HA 0.597 4.717 4.120 -0.000 0.000 0.306 27 V C -0.014 176.071 176.094 -0.016 0.000 1.112 27 V CA -0.499 61.797 62.300 -0.008 0.000 0.917 27 V CB 2.089 33.919 31.823 0.012 0.000 1.018 27 V HN 0.639 nan 8.190 nan 0.000 0.426 28 T N -0.515 114.014 114.554 -0.042 0.000 2.910 28 T HA 0.352 4.702 4.350 -0.000 0.000 0.287 28 T C 1.031 175.664 174.700 -0.113 0.000 1.050 28 T CA 0.006 62.070 62.100 -0.060 0.000 1.011 28 T CB 1.651 70.480 68.868 -0.064 0.000 1.195 28 T HN 0.457 nan 8.240 nan 0.000 0.540 29 T N 1.631 116.106 114.554 -0.130 0.000 2.803 29 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 29 T C 2.115 176.500 174.700 -0.525 0.000 1.052 29 T CA 2.001 63.972 62.100 -0.215 0.000 1.136 29 T CB -0.695 68.090 68.868 -0.138 0.000 0.864 29 T HN 0.872 nan 8.240 nan 0.000 0.467 30 S N 1.209 116.650 115.700 -0.431 0.000 2.555 30 S HA 0.004 4.474 4.470 -0.000 0.000 0.230 30 S C 1.456 175.776 174.600 -0.466 0.000 0.978 30 S CA 0.664 58.527 58.200 -0.562 0.000 0.934 30 S CB -0.531 62.567 63.200 -0.170 0.000 0.766 30 S HN 0.525 nan 8.310 nan 0.000 0.533 31 N N 0.151 118.663 118.700 -0.313 0.000 2.422 31 N HA 0.161 4.901 4.740 -0.000 0.000 0.181 31 N C -0.789 174.743 175.510 0.037 0.000 1.080 31 N CA 0.096 53.106 53.050 -0.067 0.000 0.893 31 N CB -0.395 38.060 38.487 -0.054 0.000 0.973 31 N HN 0.315 nan 8.380 nan 0.000 0.456 32 Y N -0.397 119.944 120.300 0.068 0.000 3.108 32 Y HA -0.288 4.262 4.550 -0.000 0.000 0.208 32 Y C 0.582 176.504 175.900 0.036 0.000 1.245 32 Y CA -0.314 57.811 58.100 0.041 0.000 1.171 32 Y CB -2.599 35.859 38.460 -0.003 0.000 1.331 32 Y HN 0.054 nan 8.280 nan 0.000 0.534 33 A N 0.491 123.377 122.820 0.110 0.000 2.598 33 A HA 0.304 4.624 4.320 -0.000 0.000 0.239 33 A C 0.869 178.518 177.584 0.107 0.000 1.032 33 A CA 1.411 53.487 52.037 0.066 0.000 0.760 33 A CB 0.211 19.278 19.000 0.112 0.000 0.946 33 A HN 0.541 nan 8.150 nan 0.000 0.512 34 T N 2.210 116.748 114.554 -0.027 0.000 2.903 34 T HA 0.604 4.954 4.350 -0.000 0.000 0.299 34 T C -1.543 173.114 174.700 -0.072 0.000 1.093 34 T CA -0.380 61.761 62.100 0.069 0.000 1.002 34 T CB 0.467 69.366 68.868 0.052 0.000 1.127 34 T HN 0.609 nan 8.240 nan 0.000 0.488 35 W N 2.311 123.707 121.300 0.161 0.000 2.736 35 W HA 0.731 5.391 4.660 -0.000 0.000 0.335 35 W C -1.026 175.632 176.519 0.231 0.000 1.059 35 W CA -0.624 56.854 57.345 0.222 0.000 1.226 35 W CB 1.774 31.360 29.460 0.210 0.000 1.416 35 W HN 0.410 nan 8.180 nan 0.000 0.505 36 V N 2.506 122.730 119.914 0.516 0.000 2.656 36 V HA 0.380 4.500 4.120 -0.000 0.000 0.307 36 V C -0.508 175.809 176.094 0.371 0.000 1.051 36 V CA -1.134 61.413 62.300 0.411 0.000 0.893 36 V CB 1.748 33.826 31.823 0.425 0.000 0.999 36 V HN 0.528 nan 8.190 nan 0.000 0.426 37 Q N 3.229 123.126 119.800 0.161 0.000 2.293 37 Q HA 0.481 4.821 4.340 -0.000 0.000 0.261 37 Q C -0.760 175.162 176.000 -0.130 0.000 0.960 37 Q CA -0.439 55.269 55.803 -0.159 0.000 0.882 37 Q CB 1.721 30.292 28.738 -0.278 0.000 1.275 37 Q HN 0.831 nan 8.270 nan 0.000 0.445 38 E N 3.736 123.789 120.200 -0.245 0.000 2.165 38 E HA 0.301 4.651 4.350 -0.000 0.000 0.266 38 E C -1.420 174.971 176.600 -0.348 0.000 0.889 38 E CA -0.589 55.556 56.400 -0.424 0.000 0.756 38 E CB 1.173 30.659 29.700 -0.358 0.000 1.131 38 E HN 0.306 nan 8.360 nan 0.000 0.411 39 K N 3.892 124.090 120.400 -0.337 0.000 2.166 39 K HA 0.467 4.787 4.320 -0.000 0.000 0.245 39 K C -2.647 173.822 176.600 -0.218 0.000 0.967 39 K CA -2.271 53.885 56.287 -0.219 0.000 0.863 39 K CB 1.285 33.688 32.500 -0.161 0.000 1.107 39 K HN 0.300 nan 8.250 nan 0.000 0.436 40 P HA -0.051 nan 4.420 nan 0.000 0.264 40 P C -1.081 176.100 177.300 -0.198 0.000 1.179 40 P CA 0.888 63.892 63.100 -0.160 0.000 0.763 40 P CB 0.283 31.917 31.700 -0.110 0.000 0.806 41 D N 1.494 121.714 120.400 -0.299 0.000 3.027 41 D HA -0.138 4.502 4.640 -0.000 0.000 0.219 41 D C -0.385 175.737 176.300 -0.298 0.000 1.110 41 D CA 0.449 54.237 54.000 -0.355 0.000 0.841 41 D CB -1.859 38.837 40.800 -0.172 0.000 1.096 41 D HN 0.639 nan 8.370 nan 0.000 0.435 42 H N -2.051 116.957 119.070 -0.103 0.000 2.677 42 H HA -0.204 4.352 4.556 -0.000 0.000 0.321 42 H C 0.313 175.564 175.328 -0.128 0.000 1.171 42 H CA 0.865 56.850 56.048 -0.105 0.000 1.139 42 H CB -2.008 27.838 29.762 0.141 0.000 1.515 42 H HN 0.419 nan 8.280 nan 0.000 0.423 43 L N 1.219 122.298 121.223 -0.240 0.000 2.283 43 L HA 0.357 4.697 4.340 -0.000 0.000 0.281 43 L C 0.289 177.002 176.870 -0.262 0.000 1.033 43 L CA -0.378 54.389 54.840 -0.121 0.000 0.848 43 L CB 0.329 42.331 42.059 -0.094 0.000 1.226 43 L HN -0.058 nan 8.230 nan 0.000 0.429 44 F N 1.093 121.049 119.950 0.010 0.000 2.425 44 F HA 0.639 5.166 4.527 -0.000 0.000 0.331 44 F C 0.732 176.535 175.800 0.004 0.000 1.085 44 F CA -0.638 57.364 58.000 0.004 0.000 1.028 44 F CB 2.123 41.115 39.000 -0.013 0.000 1.177 44 F HN 0.316 nan 8.300 nan 0.000 0.487 45 T N -1.030 113.628 114.554 0.173 0.000 2.952 45 T HA 0.669 5.019 4.350 -0.000 0.000 0.305 45 T C -0.358 174.413 174.700 0.118 0.000 1.064 45 T CA -1.039 61.125 62.100 0.106 0.000 1.008 45 T CB 1.399 70.287 68.868 0.033 0.000 1.078 45 T HN 0.891 nan 8.240 nan 0.000 0.459 46 G N 1.457 110.320 108.800 0.105 0.000 2.380 46 G HA2 0.526 4.486 3.960 -0.000 0.000 0.262 46 G HA3 0.526 4.486 3.960 -0.000 0.000 0.262 46 G C 0.370 175.323 174.900 0.087 0.000 1.243 46 G CA -0.766 44.407 45.100 0.121 0.000 0.865 46 G HN 0.815 nan 8.290 nan 0.000 0.513 47 L N 2.031 123.329 121.223 0.125 0.000 2.433 47 L HA 0.378 4.718 4.340 -0.000 0.000 0.200 47 L C 0.255 177.184 176.870 0.098 0.000 1.059 47 L CA 0.287 55.159 54.840 0.053 0.000 0.835 47 L CB 0.059 42.126 42.059 0.013 0.000 1.076 47 L HN 0.300 nan 8.230 nan 0.000 0.481 48 I N -0.262 120.434 120.570 0.210 0.000 2.730 48 I HA 0.576 4.746 4.170 -0.000 0.000 0.298 48 I C -0.151 176.107 176.117 0.236 0.000 1.089 48 I CA -0.326 61.109 61.300 0.224 0.000 1.041 48 I CB 1.618 39.791 38.000 0.289 0.000 1.235 48 I HN -0.034 nan 8.210 nan 0.000 0.423 49 G N 1.393 110.297 108.800 0.173 0.000 2.642 49 G HA2 0.542 4.502 3.960 -0.000 0.000 0.293 49 G HA3 0.542 4.502 3.960 -0.000 0.000 0.293 49 G C 0.231 175.221 174.900 0.149 0.000 1.341 49 G CA -0.264 44.920 45.100 0.140 0.000 0.916 49 G HN 1.030 nan 8.290 nan 0.000 0.474 50 G N -0.332 108.569 108.800 0.169 0.000 2.341 50 G HA2 0.001 3.961 3.960 -0.000 0.000 0.292 50 G HA3 0.001 3.961 3.960 -0.000 0.000 0.292 50 G C 1.138 176.150 174.900 0.187 0.000 1.021 50 G CA 1.391 46.626 45.100 0.224 0.000 0.905 50 G HN 2.030 nan 8.290 nan 0.000 0.508 51 T N -1.545 113.128 114.554 0.198 0.000 12.655 51 T HA -0.388 3.962 4.350 -0.000 0.000 0.417 51 T C 1.427 176.236 174.700 0.183 0.000 1.457 51 T CA 2.560 64.776 62.100 0.193 0.000 2.398 51 T CB -1.194 67.748 68.868 0.124 0.000 2.819 51 T HN 1.803 nan 8.240 nan 0.000 0.750 52 N N 0.847 119.627 118.700 0.133 0.000 2.305 52 N HA 0.194 4.934 4.740 -0.000 0.000 0.248 52 N C -0.759 174.802 175.510 0.086 0.000 1.290 52 N CA -0.326 52.783 53.050 0.099 0.000 0.873 52 N CB 0.578 39.108 38.487 0.071 0.000 1.261 52 N HN 0.407 nan 8.380 nan 0.000 0.504 53 K N 1.022 121.482 120.400 0.099 0.000 2.265 53 K HA 0.362 4.682 4.320 -0.000 0.000 0.267 53 K C -0.148 176.502 176.600 0.083 0.000 0.994 53 K CA -0.517 55.818 56.287 0.079 0.000 0.860 53 K CB 2.161 34.703 32.500 0.071 0.000 1.099 53 K HN 0.004 nan 8.250 nan 0.000 0.448 54 R N 1.380 121.922 120.500 0.070 0.000 2.543 54 R HA 0.215 4.555 4.340 -0.000 0.000 0.277 54 R C -0.096 176.237 176.300 0.055 0.000 1.074 54 R CA -0.215 55.926 56.100 0.069 0.000 1.076 54 R CB 0.893 31.236 30.300 0.070 0.000 0.993 54 R HN 0.660 nan 8.270 nan 0.000 0.459 55 A N 5.156 128.006 122.820 0.050 0.000 2.351 55 A HA 0.351 4.671 4.320 -0.000 0.000 0.257 55 A C -2.026 175.577 177.584 0.031 0.000 1.087 55 A CA -1.477 50.583 52.037 0.039 0.000 0.798 55 A CB -0.010 19.013 19.000 0.038 0.000 1.033 55 A HN 0.512 nan 8.150 nan 0.000 0.488 56 P HA 0.161 nan 4.420 nan 0.000 0.265 56 P C 0.796 178.110 177.300 0.022 0.000 1.193 56 P CA 1.528 64.642 63.100 0.023 0.000 0.765 56 P CB 0.671 32.382 31.700 0.017 0.000 0.823 57 G N 1.308 110.123 108.800 0.026 0.000 2.179 57 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 57 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 57 G C -0.088 174.832 174.900 0.034 0.000 0.977 57 G CA -0.077 45.039 45.100 0.027 0.000 0.641 57 G HN 0.550 nan 8.290 nan 0.000 0.533 58 V N 3.459 123.396 119.914 0.038 0.000 2.364 58 V HA 0.444 4.564 4.120 -0.000 0.000 0.272 58 V C -1.018 175.151 176.094 0.125 0.000 1.036 58 V CA -1.478 60.852 62.300 0.050 0.000 0.880 58 V CB 1.346 33.172 31.823 0.005 0.000 0.991 58 V HN 0.273 nan 8.190 nan 0.000 0.460 59 P HA 0.006 nan 4.420 nan 0.000 0.266 59 P C 0.635 178.053 177.300 0.197 0.000 1.193 59 P CA 0.028 63.242 63.100 0.190 0.000 0.770 59 P CB 0.916 32.743 31.700 0.212 0.000 0.836 60 A N 3.714 126.592 122.820 0.097 0.000 2.225 60 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 60 A C 2.071 179.666 177.584 0.018 0.000 1.164 60 A CA 0.937 53.011 52.037 0.062 0.000 0.710 60 A CB -0.764 18.253 19.000 0.028 0.000 0.780 60 A HN 0.541 nan 8.150 nan 0.000 0.473 61 R N -1.645 118.838 120.500 -0.029 0.000 2.237 61 R HA 0.021 4.361 4.340 -0.000 0.000 0.219 61 R C -0.557 175.551 176.300 -0.321 0.000 1.080 61 R CA 0.352 56.331 56.100 -0.202 0.000 0.995 61 R CB -0.151 29.960 30.300 -0.315 0.000 0.875 61 R HN 0.496 nan 8.270 nan 0.000 0.462 62 F N 0.624 120.545 119.950 -0.049 0.000 2.404 62 F HA 0.248 4.775 4.527 -0.000 0.000 0.339 62 F C 0.550 176.303 175.800 -0.077 0.000 1.105 62 F CA -0.450 57.502 58.000 -0.079 0.000 1.087 62 F CB 1.658 40.630 39.000 -0.045 0.000 1.143 62 F HN -0.134 nan 8.300 nan 0.000 0.491 63 S N 1.008 116.738 115.700 0.050 0.000 2.547 63 S HA 0.883 5.353 4.470 -0.000 0.000 0.270 63 S C -0.814 173.749 174.600 -0.062 0.000 1.150 63 S CA -0.825 57.378 58.200 0.004 0.000 0.850 63 S CB 1.545 64.736 63.200 -0.016 0.000 1.118 63 S HN 0.951 nan 8.310 nan 0.000 0.461 64 G N 0.132 108.917 108.800 -0.025 0.000 2.537 64 G HA2 0.866 4.826 3.960 -0.000 0.000 0.308 64 G HA3 0.866 4.826 3.960 -0.000 0.000 0.308 64 G C -0.590 174.327 174.900 0.028 0.000 1.237 64 G CA -0.356 44.728 45.100 -0.026 0.000 0.968 64 G HN 1.951 nan 8.290 nan 0.000 0.481 65 S N -1.075 114.660 115.700 0.058 0.000 2.663 65 S HA 0.510 4.980 4.470 -0.000 0.000 0.264 65 S C -1.706 172.943 174.600 0.082 0.000 1.112 65 S CA -0.881 57.355 58.200 0.060 0.000 0.823 65 S CB 0.544 63.760 63.200 0.027 0.000 1.111 65 S HN 0.674 nan 8.310 nan 0.000 0.476 66 L N 1.221 122.481 121.223 0.061 0.000 2.296 66 L HA 0.647 4.987 4.340 -0.000 0.000 0.286 66 L C -0.943 175.954 176.870 0.044 0.000 1.023 66 L CA -0.650 54.227 54.840 0.061 0.000 0.812 66 L CB 1.257 43.342 42.059 0.043 0.000 1.223 66 L HN 0.594 nan 8.230 nan 0.000 0.421 67 I N 2.905 123.504 120.570 0.049 0.000 2.418 67 I HA 0.482 4.652 4.170 -0.000 0.000 0.287 67 I C 0.895 177.033 176.117 0.034 0.000 1.008 67 I CA -0.250 61.070 61.300 0.034 0.000 1.104 67 I CB 1.604 39.623 38.000 0.032 0.000 1.264 67 I HN 0.844 nan 8.210 nan 0.000 0.438 68 G N 5.760 114.575 108.800 0.025 0.000 2.591 68 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.298 68 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.298 68 G C 0.191 175.105 174.900 0.024 0.000 1.195 68 G CA 0.615 45.728 45.100 0.022 0.000 0.989 68 G HN 0.634 nan 8.290 nan 0.000 0.551 69 D N 1.665 122.080 120.400 0.025 0.000 2.368 69 D HA 0.338 4.978 4.640 -0.000 0.000 0.218 69 D C 1.333 177.653 176.300 0.033 0.000 1.112 69 D CA 0.219 54.233 54.000 0.023 0.000 0.834 69 D CB 0.256 41.066 40.800 0.018 0.000 0.953 69 D HN 0.479 nan 8.370 nan 0.000 0.505 70 R N 0.054 120.582 120.500 0.048 0.000 2.902 70 R HA 0.825 5.165 4.340 -0.000 0.000 0.258 70 R C -0.533 175.828 176.300 0.101 0.000 1.071 70 R CA -1.057 55.086 56.100 0.072 0.000 1.024 70 R CB 1.524 31.875 30.300 0.084 0.000 1.184 70 R HN -0.084 nan 8.270 nan 0.000 0.492 71 A N 0.641 123.550 122.820 0.148 0.000 2.295 71 A HA 0.806 5.126 4.320 -0.000 0.000 0.318 71 A C -0.823 176.972 177.584 0.351 0.000 1.134 71 A CA -0.379 51.797 52.037 0.231 0.000 0.827 71 A CB 1.174 20.317 19.000 0.239 0.000 1.136 71 A HN 0.731 nan 8.150 nan 0.000 0.493 72 A N 0.610 123.626 122.820 0.326 0.000 2.539 72 A HA 0.685 5.005 4.320 -0.000 0.000 0.296 72 A C -1.532 175.958 177.584 -0.157 0.000 1.073 72 A CA -0.432 51.711 52.037 0.176 0.000 0.700 72 A CB 1.365 20.397 19.000 0.054 0.000 1.296 72 A HN 1.671 nan 8.150 nan 0.000 0.405 73 L N 1.061 121.923 121.223 -0.601 0.000 2.349 73 L HA 0.742 5.082 4.340 -0.000 0.000 0.278 73 L C -0.542 176.050 176.870 -0.464 0.000 0.996 73 L CA 0.351 54.663 54.840 -0.880 0.000 0.825 73 L CB 1.886 42.907 42.059 -1.730 0.000 1.243 73 L HN 0.633 nan 8.230 nan 0.000 0.412 74 T N 6.460 120.836 114.554 -0.297 0.000 2.797 74 T HA 0.632 4.982 4.350 -0.000 0.000 0.279 74 T C -0.299 174.257 174.700 -0.239 0.000 0.991 74 T CA -0.137 61.829 62.100 -0.223 0.000 0.979 74 T CB 0.873 69.652 68.868 -0.149 0.000 0.943 74 T HN 0.420 nan 8.240 nan 0.000 0.444 75 I N 3.574 123.971 120.570 -0.288 0.000 2.389 75 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 75 I C 0.642 176.572 176.117 -0.311 0.000 0.999 75 I CA -0.819 60.227 61.300 -0.423 0.000 1.129 75 I CB 1.836 39.539 38.000 -0.495 0.000 1.288 75 I HN 0.613 nan 8.210 nan 0.000 0.444 76 T N 1.376 115.749 114.554 -0.302 0.000 2.859 76 T HA 0.584 4.934 4.350 -0.000 0.000 0.281 76 T C 0.726 175.307 174.700 -0.198 0.000 1.005 76 T CA -0.164 61.815 62.100 -0.201 0.000 1.025 76 T CB 1.682 70.461 68.868 -0.147 0.000 0.977 76 T HN 1.054 nan 8.240 nan 0.000 0.458 77 G N 1.597 110.312 108.800 -0.143 0.000 2.350 77 G HA2 0.130 4.090 3.960 -0.000 0.000 0.298 77 G HA3 0.130 4.090 3.960 -0.000 0.000 0.298 77 G C 0.413 175.230 174.900 -0.138 0.000 1.037 77 G CA -0.130 44.898 45.100 -0.120 0.000 1.074 77 G HN 1.610 nan 8.290 nan 0.000 0.511 78 A N -0.343 122.391 122.820 -0.143 0.000 2.587 78 A HA 0.454 4.774 4.320 -0.000 0.000 0.233 78 A C 0.711 178.240 177.584 -0.092 0.000 1.049 78 A CA 1.016 52.971 52.037 -0.136 0.000 0.754 78 A CB 0.265 19.200 19.000 -0.107 0.000 0.977 78 A HN 0.782 nan 8.150 nan 0.000 0.509 79 Q N -0.151 119.607 119.800 -0.070 0.000 2.399 79 Q HA 0.404 4.744 4.340 -0.000 0.000 0.276 79 Q C 1.354 177.341 176.000 -0.022 0.000 1.098 79 Q CA -0.049 55.729 55.803 -0.042 0.000 0.827 79 Q CB 1.681 30.404 28.738 -0.025 0.000 1.386 79 Q HN 0.930 nan 8.270 nan 0.000 0.443 80 T N -2.254 112.280 114.554 -0.033 0.000 2.803 80 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 80 T C 0.914 175.608 174.700 -0.010 0.000 1.052 80 T CA 1.627 63.703 62.100 -0.041 0.000 1.136 80 T CB -0.075 68.754 68.868 -0.065 0.000 0.864 80 T HN 0.607 nan 8.240 nan 0.000 0.467 81 E N 1.097 121.304 120.200 0.011 0.000 2.472 81 E HA -0.080 4.270 4.350 -0.000 0.000 0.200 81 E C 1.176 177.834 176.600 0.096 0.000 1.046 81 E CA 0.805 57.228 56.400 0.038 0.000 0.871 81 E CB -0.086 29.641 29.700 0.045 0.000 0.806 81 E HN 0.613 nan 8.360 nan 0.000 0.533 82 D N 1.105 121.580 120.400 0.124 0.000 2.349 82 D HA -0.016 4.624 4.640 -0.000 0.000 0.215 82 D C -0.135 176.317 176.300 0.253 0.000 1.016 82 D CA 0.308 54.458 54.000 0.250 0.000 0.870 82 D CB 0.017 40.941 40.800 0.207 0.000 0.917 82 D HN 0.256 nan 8.370 nan 0.000 0.524 83 E N 0.890 121.166 120.200 0.127 0.000 2.415 83 E HA 0.350 4.700 4.350 -0.000 0.000 0.260 83 E C 0.079 176.729 176.600 0.083 0.000 1.016 83 E CA 0.007 56.469 56.400 0.103 0.000 0.924 83 E CB 0.805 30.516 29.700 0.017 0.000 0.961 83 E HN 0.119 nan 8.360 nan 0.000 0.459 84 A N 3.218 126.101 122.820 0.106 0.000 2.375 84 A HA 0.475 4.795 4.320 -0.000 0.000 0.299 84 A C -1.623 175.931 177.584 -0.051 0.000 1.044 84 A CA -0.854 51.146 52.037 -0.062 0.000 0.585 84 A CB 0.653 19.491 19.000 -0.271 0.000 1.438 84 A HN 0.438 nan 8.150 nan 0.000 0.574 85 I N 0.573 121.022 120.570 -0.202 0.000 2.406 85 I HA 0.494 4.664 4.170 -0.000 0.000 0.290 85 I C -1.494 174.457 176.117 -0.278 0.000 0.999 85 I CA -0.371 60.845 61.300 -0.141 0.000 1.124 85 I CB 1.530 39.457 38.000 -0.121 0.000 1.289 85 I HN 0.549 nan 8.210 nan 0.000 0.441 86 Y N 5.671 125.947 120.300 -0.039 0.000 2.331 86 Y HA 0.513 5.063 4.550 -0.000 0.000 0.338 86 Y C -0.488 175.434 175.900 0.036 0.000 0.992 86 Y CA -0.540 57.645 58.100 0.141 0.000 1.121 86 Y CB 1.168 39.797 38.460 0.282 0.000 1.184 86 Y HN 0.299 nan 8.280 nan 0.000 0.469 87 F N 2.578 122.762 119.950 0.391 0.000 2.480 87 F HA 0.606 5.133 4.527 -0.000 0.000 0.329 87 F C 0.215 176.084 175.800 0.115 0.000 1.091 87 F CA -0.982 57.171 58.000 0.255 0.000 0.972 87 F CB 1.198 40.319 39.000 0.201 0.000 1.150 87 F HN 0.580 nan 8.300 nan 0.000 0.467 88 c N 1.314 119.903 118.600 -0.018 0.000 2.595 88 c HA 1.017 5.587 4.570 -0.000 0.000 0.338 88 c C -0.494 173.493 174.090 -0.172 0.000 1.219 88 c CA -0.750 55.202 56.329 -0.628 0.000 1.811 88 c CB 0.773 42.461 42.510 -1.370 0.000 2.313 88 c HN 1.118 nan 8.230 nan 0.000 0.499 89 A N 2.023 124.662 122.820 -0.303 0.000 2.520 89 A HA 0.818 5.138 4.320 -0.000 0.000 0.298 89 A C -1.326 176.128 177.584 -0.216 0.000 1.051 89 A CA -0.534 51.326 52.037 -0.296 0.000 0.690 89 A CB 0.913 19.541 19.000 -0.620 0.000 1.281 89 A HN 1.045 nan 8.150 nan 0.000 0.402 90 L N 1.703 122.828 121.223 -0.163 0.000 2.362 90 L HA 0.509 4.849 4.340 -0.000 0.000 0.271 90 L C -0.389 176.464 176.870 -0.029 0.000 1.002 90 L CA -0.560 54.238 54.840 -0.070 0.000 0.818 90 L CB 1.917 43.928 42.059 -0.081 0.000 1.298 90 L HN 0.858 nan 8.230 nan 0.000 0.420 91 W N 3.515 124.744 121.300 -0.119 0.000 2.316 91 W HA 0.184 4.844 4.660 0.000 0.000 0.311 91 W C -0.424 175.996 176.519 -0.165 0.000 1.217 91 W CA -0.127 57.147 57.345 -0.119 0.000 1.199 91 W CB 1.344 30.822 29.460 0.030 0.000 1.202 91 W HN 0.521 nan 8.180 nan 0.000 0.528 92 N N 3.756 121.823 118.700 -1.055 0.000 2.990 92 N HA 0.124 4.864 4.740 -0.000 0.000 0.288 92 N C 0.312 175.234 175.510 -0.979 0.000 1.624 92 N CA 0.234 52.753 53.050 -0.886 0.000 0.961 92 N CB 0.407 38.344 38.487 -0.916 0.000 1.259 92 N HN 0.532 nan 8.380 nan 0.000 0.489 93 S N 0.977 116.204 115.700 -0.790 0.000 1.706 93 S HA -0.344 4.126 4.470 -0.000 0.000 0.229 93 S C 0.721 175.183 174.600 -0.230 0.000 0.861 93 S CA 2.263 60.282 58.200 -0.301 0.000 1.488 93 S CB -1.088 62.031 63.200 -0.134 0.000 1.943 93 S HN 0.862 nan 8.310 nan 0.000 0.533 94 N N 1.339 119.740 118.700 -0.497 0.000 2.116 94 N HA 0.202 4.942 4.740 -0.000 0.000 0.230 94 N C -0.270 175.056 175.510 -0.307 0.000 1.326 94 N CA 0.196 53.159 53.050 -0.144 0.000 0.867 94 N CB 0.403 38.921 38.487 0.052 0.000 1.174 94 N HN 0.846 nan 8.380 nan 0.000 0.506 95 H N -1.536 116.848 119.070 -1.143 0.000 3.042 95 H HA 0.444 5.000 4.556 -0.000 0.000 0.346 95 H C -1.857 172.965 175.328 -0.844 0.000 1.294 95 H CA -1.056 54.558 56.048 -0.723 0.000 1.141 95 H CB 0.843 30.411 29.762 -0.323 0.000 1.872 95 H HN 0.011 nan 8.280 nan 0.000 0.541 96 L N 1.595 122.690 121.223 -0.213 0.000 2.325 96 L HA 0.537 4.877 4.340 -0.000 0.000 0.279 96 L C -0.954 175.814 176.870 -0.170 0.000 1.054 96 L CA -0.534 54.234 54.840 -0.120 0.000 0.804 96 L CB 1.404 43.488 42.059 0.041 0.000 1.200 96 L HN 0.523 nan 8.230 nan 0.000 0.436 97 V N 5.131 124.909 119.914 -0.226 0.000 2.483 97 V HA 0.399 4.519 4.120 -0.000 0.000 0.297 97 V C -0.411 175.592 176.094 -0.152 0.000 1.027 97 V CA -0.525 61.702 62.300 -0.122 0.000 0.855 97 V CB 1.283 33.061 31.823 -0.074 0.000 0.995 97 V HN 0.509 nan 8.190 nan 0.000 0.424 98 F N 2.365 122.315 119.950 -0.001 0.000 2.371 98 F HA 0.679 5.206 4.527 -0.000 0.000 0.329 98 F C 1.237 177.068 175.800 0.052 0.000 1.107 98 F CA 0.384 58.393 58.000 0.015 0.000 1.137 98 F CB 1.159 40.155 39.000 -0.006 0.000 1.214 98 F HN 0.582 nan 8.300 nan 0.000 0.536 99 G N 0.273 109.270 108.800 0.329 0.000 2.543 99 G HA2 0.402 4.362 3.960 -0.000 0.000 0.290 99 G HA3 0.402 4.362 3.960 -0.000 0.000 0.290 99 G C 0.917 176.007 174.900 0.316 0.000 1.310 99 G CA -0.330 44.898 45.100 0.215 0.000 1.025 99 G HN 0.885 nan 8.290 nan 0.000 0.502 100 G N -1.602 107.320 108.800 0.204 0.000 2.744 100 G HA2 0.470 4.430 3.960 -0.000 0.000 0.211 100 G HA3 0.470 4.430 3.960 -0.000 0.000 0.211 100 G C 0.969 175.931 174.900 0.102 0.000 1.143 100 G CA 0.955 46.179 45.100 0.206 0.000 0.788 100 G HN 1.950 nan 8.290 nan 0.000 0.534 101 G N -1.429 107.305 108.800 -0.109 0.000 2.721 101 G HA2 0.094 4.054 3.960 -0.000 0.000 0.686 101 G HA3 0.094 4.054 3.960 -0.000 0.000 0.686 101 G C -0.505 174.232 174.900 -0.271 0.000 1.236 101 G CA -0.347 44.329 45.100 -0.707 0.000 0.786 101 G HN 0.593 nan 8.290 nan 0.000 0.616 102 T N 2.112 116.574 114.554 -0.154 0.000 2.824 102 T HA 0.542 4.892 4.350 -0.000 0.000 0.282 102 T C 0.262 174.997 174.700 0.058 0.000 0.993 102 T CA -0.612 61.500 62.100 0.019 0.000 0.967 102 T CB 1.750 70.696 68.868 0.130 0.000 0.960 102 T HN 0.708 nan 8.240 nan 0.000 0.441 103 K N 3.308 123.741 120.400 0.056 0.000 2.262 103 K HA 0.441 4.761 4.320 -0.000 0.000 0.282 103 K C -0.873 175.807 176.600 0.135 0.000 1.066 103 K CA -0.740 55.601 56.287 0.089 0.000 0.901 103 K CB 0.409 32.951 32.500 0.070 0.000 1.089 103 K HN 0.342 nan 8.250 nan 0.000 0.476 104 L N 4.474 125.814 121.223 0.196 0.000 2.257 104 L HA 0.302 4.642 4.340 -0.000 0.000 0.290 104 L C -0.661 176.303 176.870 0.156 0.000 1.044 104 L CA 0.137 55.082 54.840 0.176 0.000 0.810 104 L CB 1.205 43.399 42.059 0.225 0.000 1.193 104 L HN 0.693 nan 8.230 nan 0.000 0.425 105 E N 5.439 125.721 120.200 0.138 0.000 2.166 105 E HA 0.354 4.704 4.350 -0.000 0.000 0.275 105 E C -1.242 175.422 176.600 0.107 0.000 0.941 105 E CA -0.802 55.692 56.400 0.156 0.000 0.784 105 E CB 1.155 30.997 29.700 0.237 0.000 1.115 105 E HN 0.528 nan 8.360 nan 0.000 0.399 106 I N 4.989 125.590 120.570 0.051 0.000 2.306 106 I HA 0.164 4.334 4.170 -0.000 0.000 0.288 106 I C 0.452 176.516 176.117 -0.089 0.000 1.036 106 I CA -0.541 60.751 61.300 -0.013 0.000 1.221 106 I CB 0.720 38.692 38.000 -0.046 0.000 1.385 106 I HN 0.595 nan 8.210 nan 0.000 0.472 107 K N 7.947 128.323 120.400 -0.040 0.000 2.527 107 K HA 0.126 4.446 4.320 -0.000 0.000 0.278 107 K C 0.002 176.405 176.600 -0.329 0.000 0.981 107 K CA 0.213 56.433 56.287 -0.112 0.000 1.009 107 K CB 0.853 33.392 32.500 0.064 0.000 0.895 107 K HN 0.810 nan 8.250 nan 0.000 0.493 108 R N 0.364 120.472 120.500 -0.652 0.000 2.846 108 R HA 0.330 4.670 4.340 -0.000 0.000 0.263 108 R C -1.038 175.129 176.300 -0.222 0.000 1.080 108 R CA -0.929 54.905 56.100 -0.444 0.000 0.961 108 R CB 0.293 30.277 30.300 -0.525 0.000 1.231 108 R HN 0.605 nan 8.270 nan 0.000 0.465 109 T N -0.633 113.870 114.554 -0.085 0.000 2.930 109 T HA 0.200 4.550 4.350 -0.000 0.000 0.306 109 T C 0.686 175.480 174.700 0.157 0.000 1.045 109 T CA -0.791 61.334 62.100 0.042 0.000 1.134 109 T CB 0.704 69.589 68.868 0.028 0.000 0.961 109 T HN 0.329 nan 8.240 nan 0.000 0.545 110 V N 2.248 122.297 119.914 0.225 0.000 2.644 110 V HA 0.374 4.494 4.120 -0.000 0.000 0.305 110 V C 0.803 177.044 176.094 0.245 0.000 1.053 110 V CA 0.199 62.683 62.300 0.307 0.000 1.186 110 V CB -0.600 31.360 31.823 0.228 0.000 0.895 110 V HN 1.224 nan 8.190 nan 0.000 0.490 111 A N 4.965 127.966 122.820 0.302 0.000 2.332 111 A HA 0.820 5.140 4.320 -0.000 0.000 0.300 111 A C 0.115 177.759 177.584 0.100 0.000 1.153 111 A CA -0.181 51.967 52.037 0.184 0.000 0.764 111 A CB 1.104 20.206 19.000 0.171 0.000 1.174 111 A HN 1.304 nan 8.150 nan 0.000 0.467 112 A N 4.378 127.203 122.820 0.009 0.000 2.407 112 A HA 0.697 5.017 4.320 -0.000 0.000 0.248 112 A C -2.155 175.353 177.584 -0.126 0.000 1.082 112 A CA -1.133 50.805 52.037 -0.165 0.000 0.785 112 A CB -0.227 18.735 19.000 -0.063 0.000 1.020 112 A HN 0.622 nan 8.150 nan 0.000 0.489 113 P HA 0.249 nan 4.420 nan 0.000 0.281 113 P C -0.591 176.693 177.300 -0.027 0.000 1.249 113 P CA -0.323 62.747 63.100 -0.050 0.000 0.810 113 P CB 1.191 32.739 31.700 -0.254 0.000 1.008 114 S N 0.673 116.426 115.700 0.089 0.000 2.452 114 S HA 0.319 4.789 4.470 -0.000 0.000 0.284 114 S C 0.095 174.717 174.600 0.038 0.000 1.171 114 S CA -0.517 57.711 58.200 0.046 0.000 1.064 114 S CB 0.243 63.603 63.200 0.267 0.000 0.967 114 S HN 0.177 nan 8.310 nan 0.000 0.484 115 V N 5.012 124.778 119.914 -0.246 0.000 2.427 115 V HA 0.604 4.724 4.120 -0.000 0.000 0.286 115 V C -0.826 174.993 176.094 -0.459 0.000 1.034 115 V CA -0.576 61.614 62.300 -0.184 0.000 0.893 115 V CB 0.657 32.370 31.823 -0.183 0.000 0.982 115 V HN 0.714 nan 8.190 nan 0.000 0.452 116 F N 4.060 123.941 119.950 -0.114 0.000 2.565 116 F HA 0.676 5.203 4.527 -0.000 0.000 0.313 116 F C -0.260 175.362 175.800 -0.296 0.000 1.091 116 F CA -0.789 57.066 58.000 -0.240 0.000 0.915 116 F CB 1.934 40.745 39.000 -0.316 0.000 1.208 116 F HN 0.332 nan 8.300 nan 0.000 0.453 117 I N 2.506 122.962 120.570 -0.190 0.000 2.509 117 I HA 0.581 4.751 4.170 -0.000 0.000 0.293 117 I C -1.774 174.188 176.117 -0.258 0.000 1.020 117 I CA -0.665 60.603 61.300 -0.054 0.000 1.088 117 I CB 1.236 39.345 38.000 0.181 0.000 1.267 117 I HN 0.427 nan 8.210 nan 0.000 0.430 118 F N 8.301 128.365 119.950 0.190 0.000 2.427 118 F HA 0.543 5.070 4.527 -0.000 0.000 0.348 118 F C -2.149 173.592 175.800 -0.098 0.000 1.125 118 F CA -2.213 55.801 58.000 0.024 0.000 0.989 118 F CB 1.315 40.336 39.000 0.035 0.000 1.165 118 F HN 0.253 nan 8.300 nan 0.000 0.442 119 P HA 0.205 nan 4.420 nan 0.000 0.276 119 P C -2.657 174.529 177.300 -0.190 0.000 1.244 119 P CA -1.593 61.207 63.100 -0.501 0.000 0.801 119 P CB 0.429 31.460 31.700 -1.115 0.000 1.006 120 P HA 0.019 nan 4.420 nan 0.000 0.271 120 P C 0.145 177.361 177.300 -0.139 0.000 1.216 120 P CA 0.148 63.117 63.100 -0.219 0.000 0.776 120 P CB 0.352 31.798 31.700 -0.423 0.000 0.881 121 S N 1.334 116.972 115.700 -0.103 0.000 2.593 121 S HA 0.097 4.567 4.470 -0.000 0.000 0.269 121 S C 0.806 175.378 174.600 -0.047 0.000 1.334 121 S CA -0.399 57.763 58.200 -0.063 0.000 1.015 121 S CB 0.376 63.541 63.200 -0.058 0.000 0.912 121 S HN 0.345 nan 8.310 nan 0.000 0.541 122 D N 1.277 121.666 120.400 -0.018 0.000 2.144 122 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 122 D C 2.047 178.341 176.300 -0.010 0.000 0.978 122 D CA 1.339 55.339 54.000 -0.000 0.000 0.833 122 D CB -0.281 40.526 40.800 0.012 0.000 0.961 122 D HN 0.797 nan 8.370 nan 0.000 0.470 123 E N 1.198 121.387 120.200 -0.020 0.000 2.085 123 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 123 E C 2.020 178.602 176.600 -0.029 0.000 0.994 123 E CA 0.959 57.346 56.400 -0.022 0.000 0.801 123 E CB -0.754 28.930 29.700 -0.025 0.000 0.743 123 E HN 0.469 nan 8.360 nan 0.000 0.453 124 Q N 0.804 120.578 119.800 -0.045 0.000 2.119 124 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 124 Q C 2.481 178.450 176.000 -0.052 0.000 0.972 124 Q CA 0.736 56.505 55.803 -0.057 0.000 0.847 124 Q CB -0.075 28.612 28.738 -0.085 0.000 0.903 124 Q HN 0.306 nan 8.270 nan 0.000 0.433 125 L N 0.660 121.856 121.223 -0.045 0.000 2.079 125 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 125 L C 2.303 179.172 176.870 -0.000 0.000 1.081 125 L CA 1.463 56.291 54.840 -0.018 0.000 0.752 125 L CB -0.375 41.696 42.059 0.020 0.000 0.896 125 L HN 0.183 nan 8.230 nan 0.000 0.433 126 K N -0.372 120.026 120.400 -0.003 0.000 2.281 126 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 126 K C 1.946 178.544 176.600 -0.003 0.000 1.046 126 K CA 1.328 57.616 56.287 0.001 0.000 0.938 126 K CB -0.170 32.329 32.500 -0.002 0.000 0.737 126 K HN 0.207 nan 8.250 nan 0.000 0.458 127 S N -0.325 115.368 115.700 -0.012 0.000 2.562 127 S HA 0.078 4.548 4.470 -0.000 0.000 0.221 127 S C 1.323 175.917 174.600 -0.011 0.000 0.975 127 S CA 0.584 58.776 58.200 -0.014 0.000 0.918 127 S CB 0.491 63.677 63.200 -0.023 0.000 0.772 127 S HN 0.612 nan 8.310 nan 0.000 0.531 128 G N 1.148 109.945 108.800 -0.006 0.000 2.176 128 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 128 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 128 G C 0.151 175.047 174.900 -0.006 0.000 0.979 128 G CA 0.359 45.460 45.100 0.002 0.000 0.641 128 G HN 0.500 nan 8.290 nan 0.000 0.530 129 T N 0.114 114.650 114.554 -0.030 0.000 2.912 129 T HA 0.807 5.157 4.350 -0.000 0.000 0.288 129 T C -0.161 174.474 174.700 -0.108 0.000 1.030 129 T CA 0.305 62.372 62.100 -0.054 0.000 1.020 129 T CB 2.120 70.955 68.868 -0.055 0.000 1.056 129 T HN 1.516 nan 8.240 nan 0.000 0.480 130 A N 1.548 124.270 122.820 -0.163 0.000 2.353 130 A HA 0.708 5.028 4.320 -0.000 0.000 0.299 130 A C -0.418 176.981 177.584 -0.308 0.000 1.089 130 A CA -0.706 51.132 52.037 -0.331 0.000 0.736 130 A CB 1.136 19.792 19.000 -0.574 0.000 1.195 130 A HN 0.632 nan 8.150 nan 0.000 0.447 131 S N 1.099 116.633 115.700 -0.278 0.000 2.456 131 S HA 0.566 5.036 4.470 -0.000 0.000 0.316 131 S C -0.381 174.097 174.600 -0.204 0.000 1.089 131 S CA -0.479 57.594 58.200 -0.212 0.000 1.101 131 S CB 1.394 64.515 63.200 -0.131 0.000 0.995 131 S HN 0.621 nan 8.310 nan 0.000 0.468 132 V N 4.148 123.933 119.914 -0.214 0.000 2.384 132 V HA 0.455 4.575 4.120 -0.000 0.000 0.287 132 V C -0.233 175.938 176.094 0.129 0.000 1.020 132 V CA -0.663 61.597 62.300 -0.068 0.000 0.850 132 V CB 1.443 33.158 31.823 -0.180 0.000 0.987 132 V HN 0.658 nan 8.190 nan 0.000 0.436 133 V N 3.991 124.122 119.914 0.362 0.000 2.483 133 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 133 V C -0.112 176.371 176.094 0.647 0.000 1.035 133 V CA -0.462 62.132 62.300 0.489 0.000 0.896 133 V CB 1.773 33.799 31.823 0.339 0.000 0.986 133 V HN 0.999 nan 8.190 nan 0.000 0.447 134 c N 6.753 125.690 118.600 0.561 0.000 2.369 134 c HA 0.790 5.360 4.570 -0.000 0.000 0.322 134 c C -0.631 173.613 174.090 0.256 0.000 1.258 134 c CA -0.616 55.877 56.329 0.273 0.000 1.487 134 c CB 0.528 42.952 42.510 -0.142 0.000 2.165 134 c HN 0.851 nan 8.230 nan 0.000 0.483 135 L N 6.599 127.985 121.223 0.272 0.000 2.313 135 L HA 0.766 5.106 4.340 -0.000 0.000 0.283 135 L C -1.261 175.766 176.870 0.262 0.000 1.013 135 L CA -0.135 54.878 54.840 0.288 0.000 0.816 135 L CB 1.361 43.632 42.059 0.352 0.000 1.236 135 L HN 0.597 nan 8.230 nan 0.000 0.419 136 L N 5.830 127.186 121.223 0.220 0.000 2.295 136 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 136 L C -0.019 177.087 176.870 0.393 0.000 1.018 136 L CA 0.151 55.099 54.840 0.181 0.000 0.841 136 L CB 0.926 42.946 42.059 -0.063 0.000 1.218 136 L HN 0.651 nan 8.230 nan 0.000 0.424 137 N N 3.059 121.984 118.700 0.375 0.000 2.430 137 N HA 0.224 4.964 4.740 -0.000 0.000 0.292 137 N C -0.546 175.167 175.510 0.339 0.000 1.051 137 N CA -0.464 52.788 53.050 0.336 0.000 0.917 137 N CB 0.794 39.440 38.487 0.264 0.000 1.164 137 N HN 0.657 nan 8.380 nan 0.000 0.484 138 N N 1.956 120.784 118.700 0.213 0.000 2.652 138 N HA -0.244 4.496 4.740 -0.000 0.000 0.281 138 N C -1.256 174.360 175.510 0.177 0.000 1.084 138 N CA 0.410 53.521 53.050 0.103 0.000 0.775 138 N CB -1.149 37.385 38.487 0.078 0.000 0.923 138 N HN 0.343 nan 8.380 nan 0.000 0.558 139 F N -0.675 119.338 119.950 0.106 0.000 2.631 139 F HA 0.859 5.386 4.527 -0.000 0.000 0.328 139 F C -0.508 175.475 175.800 0.306 0.000 1.067 139 F CA -1.466 56.583 58.000 0.083 0.000 0.969 139 F CB 1.214 40.144 39.000 -0.118 0.000 1.332 139 F HN 0.070 nan 8.300 nan 0.000 0.490 140 Y N 1.510 122.066 120.300 0.427 0.000 2.465 140 Y HA 0.459 5.009 4.550 0.000 0.000 0.323 140 Y C -3.020 173.170 175.900 0.484 0.000 1.191 140 Y CA -2.061 56.281 58.100 0.404 0.000 1.082 140 Y CB 2.158 40.714 38.460 0.159 0.000 1.334 140 Y HN 0.558 nan 8.280 nan 0.000 0.449 141 P HA 0.131 nan 4.420 nan 0.000 0.282 141 P C 0.166 177.424 177.300 -0.070 0.000 1.286 141 P CA 0.005 62.524 63.100 -0.969 0.000 0.777 141 P CB 1.103 32.370 31.700 -0.722 0.000 1.184 142 R N 0.018 120.423 120.500 -0.158 0.000 2.115 142 R HA -0.090 4.250 4.340 -0.000 0.000 0.226 142 R C 0.932 177.249 176.300 0.028 0.000 1.100 142 R CA 0.649 56.628 56.100 -0.202 0.000 0.980 142 R CB -0.378 29.458 30.300 -0.773 0.000 0.875 142 R HN 0.570 nan 8.270 nan 0.000 0.445 143 E N 0.760 120.907 120.200 -0.088 0.000 2.491 143 E HA 0.097 4.447 4.350 -0.000 0.000 0.250 143 E C -1.545 174.997 176.600 -0.097 0.000 1.061 143 E CA 0.002 56.345 56.400 -0.095 0.000 0.942 143 E CB 0.476 30.092 29.700 -0.140 0.000 0.957 143 E HN 0.330 nan 8.360 nan 0.000 0.480 144 A N 5.139 127.933 122.820 -0.044 0.000 2.520 144 A HA 0.447 4.767 4.320 -0.000 0.000 0.298 144 A C -1.208 176.327 177.584 -0.080 0.000 1.051 144 A CA -0.899 51.088 52.037 -0.084 0.000 0.690 144 A CB 1.726 20.616 19.000 -0.184 0.000 1.281 144 A HN 0.583 nan 8.150 nan 0.000 0.402 145 K N 1.831 122.176 120.400 -0.092 0.000 2.244 145 K HA 0.661 4.981 4.320 -0.000 0.000 0.260 145 K C -1.622 174.917 176.600 -0.101 0.000 0.951 145 K CA -0.397 55.845 56.287 -0.074 0.000 0.826 145 K CB 1.666 34.129 32.500 -0.062 0.000 1.108 145 K HN 0.471 nan 8.250 nan 0.000 0.433 146 V N 4.580 124.439 119.914 -0.092 0.000 2.407 146 V HA 0.267 4.387 4.120 -0.000 0.000 0.291 146 V C -0.543 175.471 176.094 -0.134 0.000 1.018 146 V CA -0.841 61.365 62.300 -0.157 0.000 0.842 146 V CB 1.486 33.209 31.823 -0.166 0.000 0.996 146 V HN 0.710 nan 8.190 nan 0.000 0.426 147 Q N 3.228 122.925 119.800 -0.171 0.000 2.333 147 Q HA 0.372 4.712 4.340 -0.000 0.000 0.265 147 Q C -1.401 174.538 176.000 -0.102 0.000 0.989 147 Q CA -0.349 55.409 55.803 -0.075 0.000 0.842 147 Q CB 2.294 31.004 28.738 -0.046 0.000 1.262 147 Q HN 0.739 nan 8.270 nan 0.000 0.451 148 W N 2.809 124.117 121.300 0.012 0.000 2.365 148 W HA 0.372 5.032 4.660 -0.000 0.000 0.316 148 W C 0.276 176.793 176.519 -0.004 0.000 1.164 148 W CA -0.370 56.989 57.345 0.023 0.000 1.204 148 W CB 1.099 30.590 29.460 0.051 0.000 1.213 148 W HN 0.194 nan 8.180 nan 0.000 0.539 149 K N 2.369 122.926 120.400 0.261 0.000 2.471 149 K HA 0.526 4.846 4.320 -0.000 0.000 0.252 149 K C -1.457 175.152 176.600 0.015 0.000 0.938 149 K CA -0.923 55.415 56.287 0.085 0.000 0.796 149 K CB 2.301 34.806 32.500 0.008 0.000 1.161 149 K HN 0.132 nan 8.250 nan 0.000 0.425 150 V N 3.267 123.112 119.914 -0.116 0.000 2.350 150 V HA 0.127 4.247 4.120 -0.000 0.000 0.285 150 V C -0.132 175.713 176.094 -0.415 0.000 1.014 150 V CA -0.649 61.432 62.300 -0.366 0.000 0.831 150 V CB 1.135 32.715 31.823 -0.406 0.000 1.000 150 V HN 0.887 nan 8.190 nan 0.000 0.433 151 D N 4.123 124.291 120.400 -0.386 0.000 2.708 151 D HA -0.210 4.430 4.640 -0.000 0.000 0.236 151 D C 0.852 177.055 176.300 -0.160 0.000 1.146 151 D CA 1.200 55.056 54.000 -0.240 0.000 0.662 151 D CB -0.741 39.956 40.800 -0.172 0.000 1.059 151 D HN 0.926 nan 8.370 nan 0.000 0.428 152 N N -2.035 116.581 118.700 -0.140 0.000 2.782 152 N HA -0.239 4.501 4.740 -0.000 0.000 0.251 152 N C -0.543 174.921 175.510 -0.075 0.000 1.101 152 N CA 1.274 54.271 53.050 -0.089 0.000 0.764 152 N CB -0.676 37.770 38.487 -0.069 0.000 1.122 152 N HN 0.572 nan 8.380 nan 0.000 0.561 153 A N 0.235 122.995 122.820 -0.099 0.000 2.258 153 A HA 0.623 4.942 4.320 -0.000 0.000 0.316 153 A C -0.124 177.436 177.584 -0.040 0.000 1.279 153 A CA -0.540 51.452 52.037 -0.074 0.000 0.876 153 A CB 0.562 19.497 19.000 -0.108 0.000 1.170 153 A HN 0.174 nan 8.150 nan 0.000 0.520 154 L N 2.809 124.026 121.223 -0.011 0.000 2.513 154 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 154 L C 0.744 177.635 176.870 0.036 0.000 1.187 154 L CA 0.809 55.663 54.840 0.022 0.000 0.895 154 L CB -0.030 42.040 42.059 0.018 0.000 1.147 154 L HN 0.610 nan 8.230 nan 0.000 0.483 155 Q N 1.697 121.545 119.800 0.080 0.000 2.256 155 Q HA 0.626 4.966 4.340 -0.000 0.000 0.232 155 Q C -0.359 175.688 176.000 0.078 0.000 0.965 155 Q CA -0.295 55.554 55.803 0.076 0.000 0.908 155 Q CB 1.863 30.665 28.738 0.106 0.000 1.209 155 Q HN 0.608 nan 8.270 nan 0.000 0.489 156 S N -1.716 114.017 115.700 0.054 0.000 2.535 156 S HA 0.510 4.980 4.470 -0.000 0.000 0.272 156 S C 0.137 174.759 174.600 0.035 0.000 1.149 156 S CA 0.287 58.517 58.200 0.051 0.000 0.888 156 S CB 1.128 64.351 63.200 0.039 0.000 1.110 156 S HN 0.855 nan 8.310 nan 0.000 0.463 157 G N 3.020 111.843 108.800 0.037 0.000 2.189 157 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 157 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 157 G C 0.124 175.032 174.900 0.014 0.000 0.975 157 G CA 0.870 45.985 45.100 0.026 0.000 0.644 157 G HN 1.103 nan 8.290 nan 0.000 0.537 158 N N -0.184 118.518 118.700 0.003 0.000 2.291 158 N HA 0.363 5.103 4.740 -0.000 0.000 0.244 158 N C 0.112 175.581 175.510 -0.068 0.000 1.216 158 N CA 0.560 53.591 53.050 -0.031 0.000 0.879 158 N CB 0.273 38.733 38.487 -0.045 0.000 1.167 158 N HN 0.910 nan 8.380 nan 0.000 0.515 159 S N -0.952 114.740 115.700 -0.014 0.000 2.549 159 S HA 0.608 5.078 4.470 -0.000 0.000 0.280 159 S C -1.026 173.617 174.600 0.073 0.000 1.109 159 S CA -0.760 57.446 58.200 0.010 0.000 0.905 159 S CB 2.395 65.656 63.200 0.101 0.000 1.081 159 S HN 0.133 nan 8.310 nan 0.000 0.477 160 Q N 0.822 120.675 119.800 0.088 0.000 2.372 160 Q HA 0.514 4.854 4.340 -0.000 0.000 0.273 160 Q C -1.180 174.895 176.000 0.126 0.000 1.078 160 Q CA -0.738 55.119 55.803 0.089 0.000 0.806 160 Q CB 2.628 31.400 28.738 0.056 0.000 1.332 160 Q HN 0.878 nan 8.270 nan 0.000 0.435 161 E N 0.151 120.420 120.200 0.114 0.000 2.359 161 E HA 0.793 5.143 4.350 -0.000 0.000 0.266 161 E C -1.082 175.577 176.600 0.098 0.000 0.920 161 E CA -0.926 55.548 56.400 0.124 0.000 0.788 161 E CB 2.129 31.907 29.700 0.130 0.000 1.279 161 E HN 0.270 nan 8.360 nan 0.000 0.438 162 S N 0.416 116.180 115.700 0.106 0.000 2.549 162 S HA 0.514 4.984 4.470 -0.000 0.000 0.280 162 S C -1.585 173.079 174.600 0.106 0.000 1.109 162 S CA -0.791 57.463 58.200 0.090 0.000 0.905 162 S CB 2.102 65.349 63.200 0.078 0.000 1.081 162 S HN 0.454 nan 8.310 nan 0.000 0.477 163 V N 3.282 123.251 119.914 0.092 0.000 2.709 163 V HA 0.754 4.874 4.120 -0.000 0.000 0.308 163 V C 0.093 176.242 176.094 0.093 0.000 1.062 163 V CA -0.425 61.938 62.300 0.105 0.000 0.901 163 V CB 1.948 33.818 31.823 0.078 0.000 1.003 163 V HN 1.076 nan 8.190 nan 0.000 0.425 164 T N 3.043 117.660 114.554 0.104 0.000 2.788 164 T HA 0.472 4.822 4.350 -0.000 0.000 0.287 164 T C 0.103 174.883 174.700 0.135 0.000 1.007 164 T CA -0.491 61.658 62.100 0.083 0.000 1.005 164 T CB 0.872 69.770 68.868 0.050 0.000 1.012 164 T HN 0.700 nan 8.240 nan 0.000 0.530 165 E N 0.547 120.797 120.200 0.083 0.000 2.371 165 E HA 0.105 4.455 4.350 -0.000 0.000 0.257 165 E C 0.208 176.832 176.600 0.041 0.000 1.134 165 E CA -0.339 56.125 56.400 0.107 0.000 0.919 165 E CB 0.578 30.295 29.700 0.029 0.000 1.025 165 E HN 0.743 nan 8.360 nan 0.000 0.438 166 Q N 1.261 121.043 119.800 -0.030 0.000 2.283 166 Q HA -0.105 4.235 4.340 -0.000 0.000 0.301 166 Q C -0.651 175.217 176.000 -0.220 0.000 1.063 166 Q CA 0.324 55.893 55.803 -0.390 0.000 0.952 166 Q CB 0.377 28.893 28.738 -0.371 0.000 1.166 166 Q HN 0.298 nan 8.270 nan 0.000 0.381 167 D N 1.588 121.843 120.400 -0.242 0.000 2.424 167 D HA -0.026 4.614 4.640 -0.000 0.000 0.244 167 D C 0.659 176.883 176.300 -0.127 0.000 1.134 167 D CA 0.375 54.287 54.000 -0.148 0.000 0.881 167 D CB 0.996 41.716 40.800 -0.133 0.000 1.191 167 D HN 0.535 nan 8.370 nan 0.000 0.445 168 S N 2.380 118.027 115.700 -0.088 0.000 2.399 168 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 168 S C 1.374 175.935 174.600 -0.065 0.000 1.022 168 S CA 1.217 59.377 58.200 -0.068 0.000 0.983 168 S CB 0.007 63.177 63.200 -0.050 0.000 0.803 168 S HN 0.441 nan 8.310 nan 0.000 0.480 169 K N 0.909 121.269 120.400 -0.066 0.000 1.992 169 K HA -0.013 4.307 4.320 -0.000 0.000 0.210 169 K C 1.551 178.106 176.600 -0.075 0.000 1.036 169 K CA 1.446 57.698 56.287 -0.059 0.000 0.946 169 K CB -0.445 32.026 32.500 -0.048 0.000 0.742 169 K HN 0.415 nan 8.250 nan 0.000 0.442 170 D N -0.009 120.341 120.400 -0.083 0.000 2.340 170 D HA 0.024 4.664 4.640 -0.000 0.000 0.220 170 D C -0.231 175.981 176.300 -0.147 0.000 1.039 170 D CA 0.101 54.044 54.000 -0.095 0.000 0.866 170 D CB 0.254 41.013 40.800 -0.068 0.000 0.913 170 D HN 0.050 nan 8.370 nan 0.000 0.523 171 S N -1.207 114.387 115.700 -0.177 0.000 3.561 171 S HA -0.197 4.272 4.470 -0.000 0.000 0.318 171 S C 0.544 174.948 174.600 -0.327 0.000 1.181 171 S CA 1.035 59.080 58.200 -0.258 0.000 0.916 171 S CB -2.727 60.297 63.200 -0.292 0.000 0.966 171 S HN 0.841 nan 8.310 nan 0.000 0.550 172 T N -1.471 112.916 114.554 -0.278 0.000 2.936 172 T HA 0.766 5.115 4.350 -0.000 0.000 0.282 172 T C -0.340 174.080 174.700 -0.466 0.000 1.003 172 T CA -0.668 61.264 62.100 -0.279 0.000 1.005 172 T CB 1.081 69.876 68.868 -0.122 0.000 1.097 172 T HN 0.140 nan 8.240 nan 0.000 0.532 173 Y N -0.559 119.501 120.300 -0.401 0.000 2.567 173 Y HA 0.680 5.230 4.550 0.000 0.000 0.333 173 Y C 0.541 176.028 175.900 -0.689 0.000 1.106 173 Y CA -0.938 56.830 58.100 -0.553 0.000 1.157 173 Y CB 2.440 40.463 38.460 -0.728 0.000 1.277 173 Y HN 0.739 nan 8.280 nan 0.000 0.490 174 S N 1.918 117.553 115.700 -0.109 0.000 2.541 174 S HA 0.695 5.165 4.470 -0.000 0.000 0.280 174 S C -1.651 173.110 174.600 0.268 0.000 1.112 174 S CA -0.722 57.556 58.200 0.131 0.000 0.925 174 S CB 1.403 64.665 63.200 0.104 0.000 1.067 174 S HN 0.579 nan 8.310 nan 0.000 0.479 175 L N 2.664 124.152 121.223 0.441 0.000 2.393 175 L HA 0.867 5.207 4.340 -0.000 0.000 0.260 175 L C -1.007 176.005 176.870 0.235 0.000 1.002 175 L CA -0.322 54.714 54.840 0.326 0.000 0.818 175 L CB 2.064 44.365 42.059 0.404 0.000 1.369 175 L HN 0.759 nan 8.230 nan 0.000 0.412 176 S N 1.770 117.582 115.700 0.187 0.000 2.557 176 S HA 0.626 5.096 4.470 -0.000 0.000 0.291 176 S C -1.026 173.692 174.600 0.197 0.000 1.116 176 S CA -0.548 57.765 58.200 0.188 0.000 0.992 176 S CB 1.843 65.139 63.200 0.160 0.000 1.028 176 S HN 0.622 nan 8.310 nan 0.000 0.484 177 S N 1.986 117.839 115.700 0.256 0.000 2.473 177 S HA 0.735 5.205 4.470 -0.000 0.000 0.307 177 S C -0.854 174.044 174.600 0.497 0.000 1.094 177 S CA -0.352 58.061 58.200 0.355 0.000 1.070 177 S CB 1.206 64.625 63.200 0.366 0.000 1.019 177 S HN 0.826 nan 8.310 nan 0.000 0.480 178 T N 4.849 119.602 114.554 0.332 0.000 2.809 178 T HA 0.440 4.790 4.350 -0.000 0.000 0.284 178 T C -1.010 173.640 174.700 -0.084 0.000 0.992 178 T CA -0.380 61.816 62.100 0.161 0.000 0.957 178 T CB 1.027 69.940 68.868 0.074 0.000 0.942 178 T HN 0.497 nan 8.240 nan 0.000 0.439 179 L N 4.409 125.348 121.223 -0.474 0.000 2.272 179 L HA 0.562 4.902 4.340 -0.000 0.000 0.289 179 L C -0.183 176.445 176.870 -0.402 0.000 1.032 179 L CA 0.136 54.537 54.840 -0.731 0.000 0.810 179 L CB 0.940 42.065 42.059 -1.557 0.000 1.205 179 L HN 0.601 nan 8.230 nan 0.000 0.422 180 T N 6.395 120.800 114.554 -0.248 0.000 2.771 180 T HA 0.683 5.033 4.350 -0.000 0.000 0.281 180 T C -0.258 174.372 174.700 -0.118 0.000 0.982 180 T CA -0.406 61.596 62.100 -0.163 0.000 0.978 180 T CB 0.824 69.631 68.868 -0.101 0.000 0.930 180 T HN 0.437 nan 8.240 nan 0.000 0.447 181 L N 1.750 122.912 121.223 -0.102 0.000 2.327 181 L HA 0.657 4.997 4.340 -0.000 0.000 0.258 181 L C 0.497 177.362 176.870 -0.008 0.000 1.024 181 L CA -1.274 53.554 54.840 -0.021 0.000 0.825 181 L CB 2.244 44.336 42.059 0.055 0.000 1.386 181 L HN 0.709 nan 8.230 nan 0.000 0.417 182 S N -0.664 115.059 115.700 0.038 0.000 2.617 182 S HA 0.171 4.641 4.470 -0.000 0.000 0.269 182 S C 0.753 175.402 174.600 0.081 0.000 1.292 182 S CA -0.536 57.686 58.200 0.038 0.000 1.010 182 S CB 1.452 64.677 63.200 0.041 0.000 0.944 182 S HN 0.762 nan 8.310 nan 0.000 0.536 183 K N 1.129 121.571 120.400 0.068 0.000 2.152 183 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 183 K C 2.037 178.726 176.600 0.149 0.000 1.048 183 K CA 1.337 57.700 56.287 0.126 0.000 0.933 183 K CB -0.850 31.700 32.500 0.083 0.000 0.721 183 K HN 0.768 nan 8.250 nan 0.000 0.447 184 A N 1.916 124.792 122.820 0.093 0.000 1.841 184 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 184 A C 1.651 179.283 177.584 0.081 0.000 1.199 184 A CA 2.233 54.312 52.037 0.069 0.000 0.621 184 A CB -0.944 18.083 19.000 0.044 0.000 0.835 184 A HN 0.474 nan 8.150 nan 0.000 0.445 185 D N -1.909 118.557 120.400 0.109 0.000 2.123 185 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 185 D C 1.691 178.140 176.300 0.248 0.000 0.992 185 D CA 1.624 55.713 54.000 0.148 0.000 0.833 185 D CB -0.395 40.510 40.800 0.174 0.000 0.954 185 D HN 0.579 nan 8.370 nan 0.000 0.455 186 Y N 1.672 122.057 120.300 0.142 0.000 2.207 186 Y HA -0.176 4.374 4.550 -0.000 0.000 0.287 186 Y C 1.527 177.561 175.900 0.224 0.000 1.156 186 Y CA 1.453 59.669 58.100 0.193 0.000 1.182 186 Y CB -0.111 38.373 38.460 0.039 0.000 0.979 186 Y HN 0.035 nan 8.280 nan 0.000 0.521 187 E N -0.440 119.766 120.200 0.010 0.000 2.481 187 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 187 E C 1.553 178.086 176.600 -0.111 0.000 1.047 187 E CA 0.337 56.678 56.400 -0.098 0.000 0.867 187 E CB 0.018 29.712 29.700 -0.009 0.000 0.858 187 E HN 0.485 nan 8.360 nan 0.000 0.513 188 K N 0.156 120.468 120.400 -0.147 0.000 2.459 188 K HA 0.054 4.374 4.320 -0.000 0.000 0.193 188 K C 0.390 176.659 176.600 -0.551 0.000 1.030 188 K CA 0.443 56.530 56.287 -0.332 0.000 1.026 188 K CB 0.289 32.542 32.500 -0.412 0.000 0.809 188 K HN 0.120 nan 8.250 nan 0.000 0.504 189 H N -1.091 117.942 119.070 -0.062 0.000 2.855 189 H HA 0.220 4.776 4.556 -0.000 0.000 0.363 189 H C 0.329 175.539 175.328 -0.196 0.000 1.185 189 H CA -0.527 55.427 56.048 -0.158 0.000 1.174 189 H CB 2.254 31.863 29.762 -0.256 0.000 1.857 189 H HN -0.249 nan 8.280 nan 0.000 0.565 190 K N 0.119 120.442 120.400 -0.128 0.000 2.362 190 K HA 0.200 4.520 4.320 -0.000 0.000 0.203 190 K C -0.315 176.143 176.600 -0.237 0.000 1.198 190 K CA 0.361 56.575 56.287 -0.123 0.000 0.908 190 K CB 0.616 33.074 32.500 -0.069 0.000 1.236 190 K HN 0.240 nan 8.250 nan 0.000 0.487 191 V N 2.963 122.660 119.914 -0.362 0.000 2.364 191 V HA 0.296 4.416 4.120 -0.000 0.000 0.272 191 V C -1.128 174.590 176.094 -0.626 0.000 1.036 191 V CA -0.586 61.488 62.300 -0.376 0.000 0.880 191 V CB 0.549 32.238 31.823 -0.224 0.000 0.991 191 V HN 0.111 nan 8.190 nan 0.000 0.460 192 Y N 3.341 123.384 120.300 -0.430 0.000 2.334 192 Y HA 0.729 5.279 4.550 -0.000 0.000 0.336 192 Y C 0.396 176.152 175.900 -0.240 0.000 0.960 192 Y CA -0.383 57.497 58.100 -0.367 0.000 1.164 192 Y CB 1.839 39.916 38.460 -0.638 0.000 1.155 192 Y HN 0.708 nan 8.280 nan 0.000 0.478 193 A N 1.956 124.832 122.820 0.093 0.000 2.401 193 A HA 0.700 5.020 4.320 -0.000 0.000 0.310 193 A C -1.457 176.143 177.584 0.027 0.000 1.075 193 A CA -0.727 51.340 52.037 0.049 0.000 0.746 193 A CB 1.219 20.199 19.000 -0.032 0.000 1.277 193 A HN 0.813 nan 8.150 nan 0.000 0.425 194 c N 1.759 120.259 118.600 -0.168 0.000 2.293 194 c HA 0.668 5.238 4.570 -0.000 0.000 0.323 194 c C -0.255 173.654 174.090 -0.301 0.000 1.240 194 c CA -0.353 55.688 56.329 -0.480 0.000 1.497 194 c CB -0.380 41.749 42.510 -0.635 0.000 2.171 194 c HN 0.889 nan 8.230 nan 0.000 0.465 195 E N 4.622 124.660 120.200 -0.270 0.000 2.133 195 E HA 0.601 4.951 4.350 -0.000 0.000 0.274 195 E C -1.257 175.231 176.600 -0.188 0.000 0.930 195 E CA -0.308 55.984 56.400 -0.180 0.000 0.770 195 E CB 1.433 31.061 29.700 -0.120 0.000 1.104 195 E HN 0.631 nan 8.360 nan 0.000 0.403 196 V N 3.770 123.586 119.914 -0.164 0.000 2.459 196 V HA 0.367 4.487 4.120 -0.000 0.000 0.295 196 V C -0.147 175.882 176.094 -0.107 0.000 1.029 196 V CA -0.670 61.537 62.300 -0.156 0.000 0.874 196 V CB 1.943 33.655 31.823 -0.184 0.000 0.985 196 V HN 0.709 nan 8.190 nan 0.000 0.438 197 T N 4.606 119.106 114.554 -0.090 0.000 2.792 197 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 197 T C -0.891 173.799 174.700 -0.017 0.000 0.990 197 T CA -0.308 61.760 62.100 -0.053 0.000 0.960 197 T CB 0.553 69.386 68.868 -0.059 0.000 0.939 197 T HN 0.786 nan 8.240 nan 0.000 0.439 198 H N 1.745 120.750 119.070 -0.108 0.000 3.046 198 H HA 0.224 4.780 4.556 -0.000 0.000 0.363 198 H C 0.517 175.815 175.328 -0.050 0.000 1.203 198 H CA -0.473 55.515 56.048 -0.100 0.000 1.169 198 H CB 2.050 31.724 29.762 -0.148 0.000 1.851 198 H HN 0.675 nan 8.280 nan 0.000 0.546 199 Q N 2.323 121.931 119.800 -0.320 0.000 2.248 199 Q HA -0.084 4.256 4.340 -0.000 0.000 0.208 199 Q C 1.197 177.278 176.000 0.135 0.000 0.984 199 Q CA 1.944 57.692 55.803 -0.091 0.000 0.875 199 Q CB -0.202 28.432 28.738 -0.172 0.000 0.910 199 Q HN 0.806 nan 8.270 nan 0.000 0.433 200 G N 0.014 109.092 108.800 0.462 0.000 2.920 200 G HA2 0.145 4.105 3.960 -0.000 0.000 0.208 200 G HA3 0.145 4.105 3.960 -0.000 0.000 0.208 200 G C 0.096 175.076 174.900 0.132 0.000 1.159 200 G CA -0.177 45.086 45.100 0.271 0.000 0.784 200 G HN 0.170 nan 8.290 nan 0.000 0.535 201 L N 1.116 122.408 121.223 0.116 0.000 2.325 201 L HA 0.233 4.573 4.340 -0.000 0.000 0.281 201 L C 1.588 178.472 176.870 0.023 0.000 1.004 201 L CA -0.645 54.219 54.840 0.041 0.000 0.823 201 L CB 2.060 44.128 42.059 0.014 0.000 1.236 201 L HN 0.146 nan 8.230 nan 0.000 0.415 202 S N 0.561 116.268 115.700 0.011 0.000 2.383 202 S HA -0.050 4.420 4.470 -0.000 0.000 0.229 202 S C 0.784 175.380 174.600 -0.006 0.000 1.030 202 S CA 0.525 58.727 58.200 0.003 0.000 1.002 202 S CB -0.052 63.148 63.200 0.000 0.000 0.829 202 S HN 0.555 nan 8.310 nan 0.000 0.467 203 S N 1.730 117.422 115.700 -0.013 0.000 2.569 203 S HA 0.587 5.057 4.470 -0.000 0.000 0.280 203 S C -2.917 171.665 174.600 -0.030 0.000 1.111 203 S CA -1.374 56.813 58.200 -0.022 0.000 0.887 203 S CB 1.903 65.089 63.200 -0.024 0.000 1.095 203 S HN 0.226 nan 8.310 nan 0.000 0.476 204 P HA 0.125 nan 4.420 nan 0.000 0.266 204 P C -0.977 176.285 177.300 -0.063 0.000 1.195 204 P CA -0.128 62.941 63.100 -0.052 0.000 0.768 204 P CB 0.337 32.004 31.700 -0.055 0.000 0.838 205 V N 3.372 123.238 119.914 -0.081 0.000 2.472 205 V HA 0.367 4.487 4.120 -0.000 0.000 0.290 205 V C 0.492 176.520 176.094 -0.110 0.000 1.037 205 V CA -0.036 62.208 62.300 -0.094 0.000 0.908 205 V CB 1.713 33.470 31.823 -0.109 0.000 0.985 205 V HN 0.609 nan 8.190 nan 0.000 0.454 206 T N 5.028 119.521 114.554 -0.101 0.000 2.824 206 T HA 0.526 4.876 4.350 -0.000 0.000 0.282 206 T C -0.647 173.995 174.700 -0.097 0.000 0.993 206 T CA -0.856 61.182 62.100 -0.103 0.000 0.967 206 T CB 1.390 70.210 68.868 -0.081 0.000 0.960 206 T HN 0.398 nan 8.240 nan 0.000 0.441 207 K N 2.395 122.735 120.400 -0.101 0.000 2.345 207 K HA 0.774 5.094 4.320 -0.000 0.000 0.255 207 K C -0.439 176.158 176.600 -0.005 0.000 0.934 207 K CA -0.646 55.599 56.287 -0.069 0.000 0.801 207 K CB 2.143 34.580 32.500 -0.105 0.000 1.137 207 K HN 0.868 nan 8.250 nan 0.000 0.424 208 S N 1.127 116.856 115.700 0.049 0.000 2.688 208 S HA 0.849 5.319 4.470 -0.000 0.000 0.275 208 S C -0.992 173.738 174.600 0.216 0.000 1.175 208 S CA -0.909 57.343 58.200 0.087 0.000 0.818 208 S CB 1.397 64.586 63.200 -0.019 0.000 1.157 208 S HN 0.501 nan 8.310 nan 0.000 0.482 209 F N -1.270 118.760 119.950 0.133 0.000 2.693 209 F HA 0.703 5.230 4.527 -0.000 0.000 0.309 209 F C -1.744 174.159 175.800 0.171 0.000 1.129 209 F CA -1.036 57.044 58.000 0.133 0.000 0.948 209 F CB 0.864 39.952 39.000 0.147 0.000 1.315 209 F HN 0.500 nan 8.300 nan 0.000 0.447 210 N N 1.997 120.878 118.700 0.301 0.000 2.419 210 N HA 0.275 5.015 4.740 -0.000 0.000 0.277 210 N C -0.827 174.912 175.510 0.381 0.000 1.006 210 N CA -0.655 52.508 53.050 0.188 0.000 0.923 210 N CB 2.051 40.605 38.487 0.111 0.000 1.140 210 N HN 0.763 nan 8.380 nan 0.000 0.488 211 R N 1.041 121.753 120.500 0.352 0.000 2.504 211 R HA 0.091 4.431 4.340 -0.000 0.000 0.291 211 R C 1.058 177.486 176.300 0.212 0.000 0.974 211 R CA 1.510 57.829 56.100 0.365 0.000 1.077 211 R CB -0.175 30.208 30.300 0.138 0.000 0.926 211 R HN 0.846 nan 8.270 nan 0.000 0.407 212 G N 3.100 112.026 108.800 0.211 0.000 2.383 212 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.229 212 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.229 212 G C -0.174 174.798 174.900 0.119 0.000 1.089 212 G CA 0.208 45.388 45.100 0.132 0.000 0.640 212 G HN 0.661 nan 8.290 nan 0.000 0.510 213 E N 0.647 120.932 120.200 0.141 0.000 2.376 213 E HA 0.467 4.817 4.350 -0.000 0.000 0.266 213 E C 0.138 176.802 176.600 0.106 0.000 1.009 213 E CA 0.527 56.995 56.400 0.114 0.000 0.902 213 E CB 1.281 31.051 29.700 0.117 0.000 0.972 213 E HN 0.607 nan 8.360 nan 0.000 0.439 214 C N 0.000 119.345 119.300 0.074 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.053 59.018 0.058 0.000 1.963 214 C CB 0.000 27.770 27.740 0.049 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568