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 1ahj_1_E DATA FIRST_RESID 10 DATA SEQUENCE ENAAPAQAAV SDRAWALFRA LDGKGLVPDG YVEGWKKTFE EDFSPRRGAE DATA SEQUENCE LVARAWTDPE FRQLLLTDGT AAVAQYGYLG PQGEYIVAVE DTPTLKNVIV DATA SEQUENCE CSLCSCTAWP ILGLPPTWYK SFEYRARVVR EPRKVLSEMG TEIASDIEIR DATA SEQUENCE VYDTTAETRY MVLPQRPAGT EGWSQEQLQE IVTKDCLIGV AIPQVPTV 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.605 176.600 0.008 0.000 1.382 10 E CA 0.000 56.404 56.400 0.007 0.000 0.976 10 E CB 0.000 29.704 29.700 0.006 0.000 0.812 11 N N 1.640 120.345 118.700 0.009 0.000 3.243 11 N HA 0.349 5.088 4.740 -0.000 0.000 0.310 11 N C -0.794 174.724 175.510 0.013 0.000 1.313 11 N CA 0.553 53.609 53.050 0.011 0.000 1.204 11 N CB 0.711 39.205 38.487 0.012 0.000 1.483 11 N HN 0.329 nan 8.380 nan 0.000 0.553 12 A N 0.191 123.018 122.820 0.012 0.000 2.354 12 A HA 0.656 4.976 4.320 -0.000 0.000 0.269 12 A C 0.577 178.170 177.584 0.015 0.000 1.109 12 A CA -0.708 51.337 52.037 0.013 0.000 0.800 12 A CB 0.356 19.363 19.000 0.011 0.000 1.045 12 A HN 0.443 nan 8.150 nan 0.000 0.489 13 A N 3.977 126.806 122.820 0.016 0.000 2.477 13 A HA 0.546 4.866 4.320 -0.000 0.000 0.246 13 A C -1.524 176.069 177.584 0.016 0.000 1.078 13 A CA -0.991 51.056 52.037 0.018 0.000 0.770 13 A CB -0.575 18.436 19.000 0.018 0.000 1.011 13 A HN 0.768 nan 8.150 nan 0.000 0.494 14 P HA 0.325 nan 4.420 nan 0.000 0.271 14 P C -0.181 177.128 177.300 0.016 0.000 1.216 14 P CA -0.003 63.106 63.100 0.016 0.000 0.776 14 P CB 0.795 32.505 31.700 0.016 0.000 0.881 15 A N 3.670 126.499 122.820 0.015 0.000 2.488 15 A HA 0.224 4.544 4.320 -0.000 0.000 0.249 15 A C 0.231 177.826 177.584 0.017 0.000 1.083 15 A CA 0.104 52.151 52.037 0.016 0.000 0.768 15 A CB -0.184 18.825 19.000 0.015 0.000 1.017 15 A HN 0.632 nan 8.150 nan 0.000 0.496 16 Q N 0.430 120.241 119.800 0.018 0.000 2.456 16 Q HA 0.624 4.964 4.340 -0.000 0.000 0.284 16 Q C -0.449 175.564 176.000 0.022 0.000 1.061 16 Q CA -0.840 54.975 55.803 0.020 0.000 0.799 16 Q CB 2.325 31.073 28.738 0.018 0.000 1.445 16 Q HN 0.940 nan 8.270 nan 0.000 0.411 17 A N 0.870 123.705 122.820 0.026 0.000 2.272 17 A HA 0.740 5.060 4.320 -0.000 0.000 0.275 17 A C -0.101 177.503 177.584 0.033 0.000 1.096 17 A CA -0.027 52.029 52.037 0.032 0.000 0.822 17 A CB 0.240 19.264 19.000 0.039 0.000 1.088 17 A HN 0.776 nan 8.150 nan 0.000 0.495 18 A N 0.136 122.979 122.820 0.039 0.000 2.565 18 A HA 0.280 4.600 4.320 -0.000 0.000 0.237 18 A C 1.380 178.989 177.584 0.042 0.000 1.053 18 A CA 0.458 52.519 52.037 0.040 0.000 0.755 18 A CB -0.181 18.848 19.000 0.049 0.000 0.980 18 A HN 1.910 nan 8.150 nan 0.000 0.506 19 V N 3.184 123.114 119.914 0.026 0.000 2.324 19 V HA -0.271 3.848 4.120 -0.000 0.000 0.250 19 V C 2.581 178.679 176.094 0.006 0.000 1.060 19 V CA 3.358 65.662 62.300 0.008 0.000 1.042 19 V CB -0.749 31.067 31.823 -0.011 0.000 0.650 19 V HN 1.223 nan 8.190 nan 0.000 0.450 20 S N -0.416 115.312 115.700 0.047 0.000 2.356 20 S HA -0.248 4.221 4.470 -0.000 0.000 0.223 20 S C 1.658 176.384 174.600 0.211 0.000 1.032 20 S CA 1.698 59.960 58.200 0.103 0.000 1.005 20 S CB -0.914 62.414 63.200 0.214 0.000 0.867 20 S HN 0.678 nan 8.310 nan 0.000 0.449 21 D N 1.594 122.107 120.400 0.188 0.000 2.149 21 D HA -0.036 4.603 4.640 -0.000 0.000 0.198 21 D C 2.276 178.669 176.300 0.156 0.000 0.990 21 D CA 1.184 55.300 54.000 0.193 0.000 0.839 21 D CB -0.191 40.681 40.800 0.120 0.000 0.948 21 D HN 0.453 nan 8.370 nan 0.000 0.460 22 R N 0.120 120.671 120.500 0.085 0.000 2.119 22 R HA 0.141 4.481 4.340 -0.000 0.000 0.222 22 R C 2.193 178.507 176.300 0.024 0.000 1.088 22 R CA 0.937 57.069 56.100 0.054 0.000 0.984 22 R CB -0.118 30.198 30.300 0.027 0.000 0.884 22 R HN 0.114 nan 8.270 nan 0.000 0.447 23 A N 0.395 123.180 122.820 -0.058 0.000 1.873 23 A HA -0.151 4.168 4.320 -0.000 0.000 0.215 23 A C 1.642 179.125 177.584 -0.167 0.000 1.186 23 A CA 0.924 52.837 52.037 -0.206 0.000 0.616 23 A CB -0.784 17.956 19.000 -0.433 0.000 0.823 23 A HN 0.439 nan 8.150 nan 0.000 0.442 24 W N -0.434 120.913 121.300 0.079 0.000 2.519 24 W HA 0.141 4.801 4.660 -0.000 0.000 0.266 24 W C 2.589 179.214 176.519 0.176 0.000 1.253 24 W CA 0.570 58.000 57.345 0.141 0.000 1.274 24 W CB 0.060 29.581 29.460 0.101 0.000 1.114 24 W HN 0.395 nan 8.180 nan 0.000 0.596 25 A N 0.139 123.138 122.820 0.298 0.000 1.930 25 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 25 A C 1.922 179.606 177.584 0.167 0.000 1.175 25 A CA 1.069 53.226 52.037 0.200 0.000 0.627 25 A CB -0.786 18.294 19.000 0.133 0.000 0.815 25 A HN 0.345 nan 8.150 nan 0.000 0.443 26 L N -1.862 119.453 121.223 0.153 0.000 2.027 26 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 26 L C 2.424 179.403 176.870 0.182 0.000 1.074 26 L CA 1.757 56.672 54.840 0.125 0.000 0.745 26 L CB -0.356 41.754 42.059 0.084 0.000 0.898 26 L HN 0.505 nan 8.230 nan 0.000 0.433 27 F N 1.007 121.015 119.950 0.096 0.000 2.026 27 F HA -0.260 4.267 4.527 -0.000 0.000 0.296 27 F C 2.645 178.535 175.800 0.149 0.000 1.133 27 F CA 1.722 59.808 58.000 0.143 0.000 1.188 27 F CB -0.390 38.757 39.000 0.245 0.000 0.968 27 F HN -0.109 nan 8.300 nan 0.000 0.476 28 R N 0.137 120.720 120.500 0.138 0.000 2.170 28 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 28 R C 2.358 178.620 176.300 -0.062 0.000 1.145 28 R CA 1.173 57.255 56.100 -0.030 0.000 0.984 28 R CB -0.776 29.599 30.300 0.124 0.000 0.869 28 R HN 0.450 nan 8.270 nan 0.000 0.455 29 A N 0.758 123.577 122.820 -0.002 0.000 1.897 29 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 29 A C 2.090 179.649 177.584 -0.040 0.000 1.181 29 A CA 0.917 52.950 52.037 -0.007 0.000 0.620 29 A CB -0.299 18.716 19.000 0.025 0.000 0.821 29 A HN 0.164 nan 8.150 nan 0.000 0.443 30 L N -0.805 120.385 121.223 -0.054 0.000 2.109 30 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 30 L C 2.317 179.115 176.870 -0.121 0.000 1.086 30 L CA 1.672 56.476 54.840 -0.059 0.000 0.760 30 L CB -0.465 41.586 42.059 -0.013 0.000 0.910 30 L HN 0.460 nan 8.230 nan 0.000 0.437 31 D N 0.045 120.291 120.400 -0.258 0.000 2.144 31 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 31 D C 2.169 178.372 176.300 -0.162 0.000 0.978 31 D CA 1.229 55.052 54.000 -0.295 0.000 0.833 31 D CB -0.019 40.419 40.800 -0.604 0.000 0.961 31 D HN 0.198 nan 8.370 nan 0.000 0.470 32 G N -0.374 108.348 108.800 -0.130 0.000 2.498 32 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 32 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 32 G C 1.273 176.143 174.900 -0.051 0.000 1.119 32 G CA 0.387 45.444 45.100 -0.073 0.000 0.766 32 G HN 0.270 nan 8.290 nan 0.000 0.552 33 K N -0.252 120.116 120.400 -0.053 0.000 2.373 33 K HA 0.287 4.607 4.320 -0.000 0.000 0.202 33 K C 1.318 177.897 176.600 -0.037 0.000 1.025 33 K CA 0.194 56.460 56.287 -0.035 0.000 1.115 33 K CB 0.761 33.245 32.500 -0.026 0.000 0.858 33 K HN 0.180 nan 8.250 nan 0.000 0.525 34 G N 2.033 110.804 108.800 -0.049 0.000 2.305 34 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.287 34 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.287 34 G C 0.513 175.390 174.900 -0.039 0.000 1.036 34 G CA 0.214 45.289 45.100 -0.043 0.000 0.887 34 G HN 0.320 nan 8.290 nan 0.000 0.505 35 L N -1.280 119.919 121.223 -0.040 0.000 2.509 35 L HA 0.207 4.547 4.340 -0.000 0.000 0.222 35 L C 0.845 177.696 176.870 -0.032 0.000 1.123 35 L CA 0.240 55.061 54.840 -0.030 0.000 0.856 35 L CB 0.393 42.442 42.059 -0.016 0.000 0.985 35 L HN 0.174 nan 8.230 nan 0.000 0.456 36 V N 0.840 120.740 119.914 -0.023 0.000 2.334 36 V HA 0.311 4.431 4.120 -0.000 0.000 0.281 36 V C -2.008 174.100 176.094 0.022 0.000 1.016 36 V CA -1.606 60.708 62.300 0.023 0.000 0.832 36 V CB 1.145 33.036 31.823 0.112 0.000 0.999 36 V HN 0.006 nan 8.190 nan 0.000 0.439 37 P HA 0.038 nan 4.420 nan 0.000 0.266 37 P C -0.185 177.181 177.300 0.110 0.000 1.193 37 P CA -0.025 63.068 63.100 -0.013 0.000 0.770 37 P CB 0.364 31.984 31.700 -0.133 0.000 0.836 38 D N 1.637 122.087 120.400 0.083 0.000 2.493 38 D HA 0.113 4.753 4.640 -0.000 0.000 0.240 38 D C 1.519 177.901 176.300 0.136 0.000 1.142 38 D CA 1.595 55.658 54.000 0.104 0.000 0.872 38 D CB 0.385 41.223 40.800 0.063 0.000 1.173 38 D HN 0.703 nan 8.370 nan 0.000 0.467 39 G N 2.265 111.159 108.800 0.156 0.000 2.189 39 G HA2 -0.407 3.552 3.960 -0.000 0.000 0.267 39 G HA3 -0.407 3.552 3.960 -0.000 0.000 0.267 39 G C 0.911 175.912 174.900 0.169 0.000 0.975 39 G CA 0.690 45.868 45.100 0.131 0.000 0.644 39 G HN 0.571 nan 8.290 nan 0.000 0.537 40 Y N 0.917 121.275 120.300 0.096 0.000 2.089 40 Y HA -0.035 4.515 4.550 -0.000 0.000 0.282 40 Y C 2.943 178.964 175.900 0.201 0.000 1.139 40 Y CA 2.329 60.505 58.100 0.126 0.000 1.123 40 Y CB -0.697 37.877 38.460 0.191 0.000 0.980 40 Y HN 0.173 nan 8.280 nan 0.000 0.493 41 V N 1.154 121.241 119.914 0.289 0.000 2.255 41 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 41 V C 2.315 178.457 176.094 0.080 0.000 1.051 41 V CA 2.409 64.821 62.300 0.186 0.000 1.018 41 V CB -0.771 31.172 31.823 0.199 0.000 0.641 41 V HN 0.492 nan 8.190 nan 0.000 0.445 42 E N 0.732 120.972 120.200 0.067 0.000 2.153 42 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 42 E C 2.323 178.887 176.600 -0.061 0.000 0.988 42 E CA 1.435 57.843 56.400 0.012 0.000 0.811 42 E CB -0.682 29.034 29.700 0.026 0.000 0.746 42 E HN 0.607 nan 8.360 nan 0.000 0.466 43 G N 0.903 109.638 108.800 -0.107 0.000 2.433 43 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.216 43 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.216 43 G C 1.270 175.934 174.900 -0.392 0.000 1.186 43 G CA 0.582 45.529 45.100 -0.254 0.000 0.779 43 G HN 0.288 nan 8.290 nan 0.000 0.543 44 W N 0.885 121.928 121.300 -0.428 0.000 2.338 44 W HA -0.009 4.650 4.660 -0.000 0.000 0.304 44 W C 2.778 178.852 176.519 -0.742 0.000 1.212 44 W CA 1.382 58.314 57.345 -0.689 0.000 1.264 44 W CB 0.089 29.155 29.460 -0.656 0.000 1.142 44 W HN 0.158 nan 8.180 nan 0.000 0.512 45 K N 1.338 121.671 120.400 -0.112 0.000 2.044 45 K HA -0.301 4.019 4.320 -0.000 0.000 0.210 45 K C 2.080 178.626 176.600 -0.089 0.000 1.049 45 K CA 2.087 58.366 56.287 -0.013 0.000 0.927 45 K CB -0.410 32.101 32.500 0.018 0.000 0.713 45 K HN 0.044 nan 8.250 nan 0.000 0.443 46 K N -0.134 120.173 120.400 -0.156 0.000 2.097 46 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 46 K C 1.711 178.164 176.600 -0.246 0.000 1.049 46 K CA 1.921 58.110 56.287 -0.162 0.000 0.933 46 K CB -0.067 32.338 32.500 -0.158 0.000 0.717 46 K HN 0.190 nan 8.250 nan 0.000 0.442 47 T N 0.799 115.103 114.554 -0.417 0.000 2.708 47 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 47 T C 1.504 175.817 174.700 -0.645 0.000 1.037 47 T CA 1.307 63.032 62.100 -0.625 0.000 1.146 47 T CB -0.315 68.038 68.868 -0.858 0.000 0.865 47 T HN 0.109 nan 8.240 nan 0.000 0.435 48 F N 1.820 121.550 119.950 -0.367 0.000 2.134 48 F HA 0.013 4.539 4.527 -0.000 0.000 0.299 48 F C 2.453 178.157 175.800 -0.160 0.000 1.097 48 F CA 0.515 58.367 58.000 -0.247 0.000 1.264 48 F CB -0.835 38.069 39.000 -0.160 0.000 1.001 48 F HN 0.294 nan 8.300 nan 0.000 0.479 49 E N -0.404 119.826 120.200 0.049 0.000 2.051 49 E HA -0.136 4.213 4.350 -0.000 0.000 0.189 49 E C 1.951 178.539 176.600 -0.019 0.000 0.979 49 E CA 1.339 57.744 56.400 0.007 0.000 0.803 49 E CB -0.135 29.561 29.700 -0.006 0.000 0.761 49 E HN 0.485 nan 8.360 nan 0.000 0.451 50 E N 0.302 120.467 120.200 -0.060 0.000 2.206 50 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 50 E C 1.368 177.939 176.600 -0.047 0.000 0.935 50 E CA 0.437 56.806 56.400 -0.052 0.000 0.875 50 E CB 0.238 29.901 29.700 -0.062 0.000 0.841 50 E HN 0.075 nan 8.360 nan 0.000 0.477 51 D N 0.480 120.814 120.400 -0.110 0.000 2.084 51 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 51 D C -0.017 176.358 176.300 0.124 0.000 0.981 51 D CA 0.800 54.762 54.000 -0.063 0.000 0.841 51 D CB -0.020 40.646 40.800 -0.223 0.000 0.997 51 D HN -0.017 nan 8.370 nan 0.000 0.454 52 F N 1.132 121.098 119.950 0.026 0.000 2.516 52 F HA 0.310 4.837 4.527 -0.000 0.000 0.351 52 F C 0.734 176.513 175.800 -0.035 0.000 1.208 52 F CA -0.503 57.510 58.000 0.023 0.000 1.073 52 F CB -0.790 38.261 39.000 0.085 0.000 1.203 52 F HN -0.268 nan 8.300 nan 0.000 0.602 53 S N 5.071 120.834 115.700 0.104 0.000 2.541 53 S HA 0.501 4.970 4.470 -0.000 0.000 0.280 53 S C -1.740 172.826 174.600 -0.057 0.000 1.112 53 S CA -1.558 56.647 58.200 0.008 0.000 0.925 53 S CB 2.169 65.363 63.200 -0.009 0.000 1.067 53 S HN 0.198 nan 8.310 nan 0.000 0.479 54 P HA -0.107 nan 4.420 nan 0.000 0.223 54 P C 1.057 178.302 177.300 -0.092 0.000 1.144 54 P CA 0.703 63.759 63.100 -0.074 0.000 0.783 54 P CB 0.088 31.761 31.700 -0.045 0.000 0.771 55 R N 0.253 120.705 120.500 -0.082 0.000 2.117 55 R HA -0.117 4.223 4.340 -0.000 0.000 0.243 55 R C 2.659 178.874 176.300 -0.142 0.000 1.143 55 R CA 1.529 57.581 56.100 -0.080 0.000 0.968 55 R CB -0.433 29.835 30.300 -0.053 0.000 0.863 55 R HN 0.240 nan 8.270 nan 0.000 0.444 56 R N -0.711 119.637 120.500 -0.254 0.000 2.115 56 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 56 R C 2.367 178.466 176.300 -0.335 0.000 1.111 56 R CA 1.254 57.055 56.100 -0.500 0.000 0.976 56 R CB -0.367 29.376 30.300 -0.928 0.000 0.870 56 R HN 0.322 nan 8.270 nan 0.000 0.445 57 G N 0.631 109.296 108.800 -0.225 0.000 2.394 57 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 57 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 57 G C 1.560 176.366 174.900 -0.156 0.000 1.165 57 G CA 0.589 45.591 45.100 -0.164 0.000 0.784 57 G HN 0.378 nan 8.290 nan 0.000 0.535 58 A N 0.730 123.469 122.820 -0.135 0.000 1.940 58 A HA -0.060 4.259 4.320 -0.000 0.000 0.219 58 A C 2.096 179.592 177.584 -0.145 0.000 1.176 58 A CA 2.082 54.040 52.037 -0.131 0.000 0.631 58 A CB -0.464 18.493 19.000 -0.072 0.000 0.814 58 A HN 0.465 nan 8.150 nan 0.000 0.446 59 E N -0.731 119.399 120.200 -0.118 0.000 2.038 59 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 59 E C 1.832 178.335 176.600 -0.161 0.000 1.000 59 E CA 1.344 57.689 56.400 -0.092 0.000 0.803 59 E CB -0.186 29.496 29.700 -0.029 0.000 0.750 59 E HN 0.442 nan 8.360 nan 0.000 0.448 60 L N -0.069 121.029 121.223 -0.208 0.000 2.046 60 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 60 L C 2.306 179.133 176.870 -0.071 0.000 1.077 60 L CA 1.100 55.857 54.840 -0.138 0.000 0.747 60 L CB -0.524 41.489 42.059 -0.077 0.000 0.896 60 L HN 0.095 nan 8.230 nan 0.000 0.432 61 V N -0.743 119.026 119.914 -0.241 0.000 2.307 61 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 61 V C 2.668 178.352 176.094 -0.683 0.000 1.045 61 V CA 1.520 63.512 62.300 -0.513 0.000 1.024 61 V CB -1.181 30.249 31.823 -0.655 0.000 0.651 61 V HN 0.494 nan 8.190 nan 0.000 0.449 62 A N 0.108 122.659 122.820 -0.448 0.000 1.873 62 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 62 A C 2.424 180.001 177.584 -0.012 0.000 1.193 62 A CA 2.468 54.393 52.037 -0.186 0.000 0.629 62 A CB -0.655 18.326 19.000 -0.030 0.000 0.826 62 A HN 0.474 nan 8.150 nan 0.000 0.447 63 R N -0.648 119.841 120.500 -0.018 0.000 2.092 63 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 63 R C 2.278 178.692 176.300 0.190 0.000 1.119 63 R CA 1.236 57.366 56.100 0.050 0.000 0.970 63 R CB -0.374 29.870 30.300 -0.094 0.000 0.864 63 R HN 0.471 nan 8.270 nan 0.000 0.440 64 A N 0.090 123.042 122.820 0.220 0.000 2.019 64 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 64 A C 1.508 179.254 177.584 0.271 0.000 1.164 64 A CA 0.990 53.189 52.037 0.270 0.000 0.644 64 A CB -0.629 18.422 19.000 0.084 0.000 0.805 64 A HN 0.476 nan 8.150 nan 0.000 0.449 65 W N 0.172 121.546 121.300 0.123 0.000 2.453 65 W HA 0.014 4.674 4.660 -0.000 0.000 0.289 65 W C 2.348 178.917 176.519 0.082 0.000 1.215 65 W CA 1.468 58.862 57.345 0.082 0.000 1.297 65 W CB -1.386 28.112 29.460 0.063 0.000 1.113 65 W HN 0.327 nan 8.180 nan 0.000 0.551 66 T N -0.922 113.828 114.554 0.326 0.000 2.851 66 T HA -0.121 4.228 4.350 -0.000 0.000 0.262 66 T C 0.036 174.839 174.700 0.172 0.000 1.043 66 T CA 0.966 63.194 62.100 0.214 0.000 1.140 66 T CB -0.263 68.711 68.868 0.177 0.000 0.872 66 T HN -0.187 nan 8.240 nan 0.000 0.446 67 D N 2.183 122.694 120.400 0.186 0.000 2.454 67 D HA 0.242 4.882 4.640 -0.000 0.000 0.225 67 D C -1.515 174.903 176.300 0.197 0.000 1.081 67 D CA -2.538 51.565 54.000 0.172 0.000 0.864 67 D CB 1.487 42.383 40.800 0.160 0.000 1.040 67 D HN -0.005 nan 8.370 nan 0.000 0.517 68 P HA -0.186 nan 4.420 nan 0.000 0.219 68 P C 1.071 178.438 177.300 0.112 0.000 1.146 68 P CA 0.842 64.016 63.100 0.123 0.000 0.808 68 P CB 0.493 32.248 31.700 0.091 0.000 0.779 69 E N -1.055 119.220 120.200 0.126 0.000 2.106 69 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 69 E C 1.834 178.521 176.600 0.145 0.000 0.984 69 E CA 0.612 57.079 56.400 0.113 0.000 0.806 69 E CB -0.475 29.289 29.700 0.107 0.000 0.750 69 E HN 0.070 nan 8.360 nan 0.000 0.458 70 F N 1.636 121.616 119.950 0.050 0.000 2.163 70 F HA -0.039 4.488 4.527 -0.000 0.000 0.297 70 F C 2.354 178.181 175.800 0.045 0.000 1.094 70 F CA 1.509 59.542 58.000 0.055 0.000 1.290 70 F CB -0.218 38.829 39.000 0.078 0.000 1.017 70 F HN -0.128 nan 8.300 nan 0.000 0.483 71 R N 0.111 120.618 120.500 0.012 0.000 2.096 71 R HA -0.227 4.113 4.340 -0.000 0.000 0.240 71 R C 2.285 178.500 176.300 -0.142 0.000 1.139 71 R CA 1.976 58.032 56.100 -0.074 0.000 0.952 71 R CB -0.568 29.770 30.300 0.062 0.000 0.854 71 R HN 0.312 nan 8.270 nan 0.000 0.436 72 Q N 0.173 119.930 119.800 -0.072 0.000 2.226 72 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 72 Q C 2.111 178.039 176.000 -0.120 0.000 0.975 72 Q CA 1.081 56.844 55.803 -0.066 0.000 0.866 72 Q CB -0.020 28.707 28.738 -0.018 0.000 0.915 72 Q HN 0.285 nan 8.270 nan 0.000 0.440 73 L N 0.057 121.162 121.223 -0.196 0.000 2.027 73 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 73 L C 2.314 179.003 176.870 -0.302 0.000 1.074 73 L CA 1.250 55.954 54.840 -0.227 0.000 0.745 73 L CB -0.804 41.104 42.059 -0.251 0.000 0.898 73 L HN 0.186 nan 8.230 nan 0.000 0.433 74 L N -1.129 119.798 121.223 -0.492 0.000 2.012 74 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 74 L C 2.340 179.079 176.870 -0.218 0.000 1.073 74 L CA 1.435 56.038 54.840 -0.395 0.000 0.748 74 L CB -0.296 41.497 42.059 -0.444 0.000 0.891 74 L HN 0.284 nan 8.230 nan 0.000 0.431 75 L N -1.565 119.556 121.223 -0.169 0.000 2.217 75 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 75 L C 2.176 179.001 176.870 -0.075 0.000 1.107 75 L CA 1.066 55.849 54.840 -0.095 0.000 0.783 75 L CB -0.574 41.451 42.059 -0.058 0.000 0.919 75 L HN 0.264 nan 8.230 nan 0.000 0.442 76 T N -2.807 111.694 114.554 -0.088 0.000 3.046 76 T HA 0.017 4.367 4.350 -0.000 0.000 0.242 76 T C 0.627 175.279 174.700 -0.079 0.000 1.018 76 T CA 0.337 62.401 62.100 -0.062 0.000 1.131 76 T CB 0.318 69.159 68.868 -0.044 0.000 0.904 76 T HN 0.096 nan 8.240 nan 0.000 0.459 77 D N 0.678 121.013 120.400 -0.108 0.000 2.517 77 D HA 0.302 4.942 4.640 -0.000 0.000 0.263 77 D C 1.148 177.355 176.300 -0.155 0.000 1.233 77 D CA -0.163 53.763 54.000 -0.123 0.000 0.849 77 D CB 0.878 41.630 40.800 -0.079 0.000 1.261 77 D HN 0.250 nan 8.370 nan 0.000 0.516 78 G N 1.065 109.749 108.800 -0.194 0.000 2.440 78 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 78 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 78 G C 1.397 176.206 174.900 -0.152 0.000 1.154 78 G CA 1.349 46.336 45.100 -0.188 0.000 0.767 78 G HN 0.427 nan 8.290 nan 0.000 0.552 79 T N 1.672 116.105 114.554 -0.201 0.000 2.720 79 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 79 T C 2.790 177.463 174.700 -0.046 0.000 1.037 79 T CA 1.670 63.687 62.100 -0.139 0.000 1.144 79 T CB -0.390 68.366 68.868 -0.188 0.000 0.864 79 T HN 0.408 nan 8.240 nan 0.000 0.444 80 A N 1.584 124.378 122.820 -0.045 0.000 1.858 80 A HA 0.173 4.493 4.320 -0.000 0.000 0.216 80 A C 2.715 180.339 177.584 0.067 0.000 1.190 80 A CA 1.876 53.917 52.037 0.007 0.000 0.617 80 A CB -1.291 17.707 19.000 -0.005 0.000 0.827 80 A HN 0.507 nan 8.150 nan 0.000 0.443 81 A N -0.520 122.332 122.820 0.053 0.000 1.917 81 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 81 A C 2.212 180.003 177.584 0.345 0.000 1.182 81 A CA 2.147 54.304 52.037 0.200 0.000 0.633 81 A CB -0.995 17.928 19.000 -0.127 0.000 0.819 81 A HN 0.507 nan 8.150 nan 0.000 0.448 82 V N -0.483 119.539 119.914 0.180 0.000 2.453 82 V HA -0.133 3.986 4.120 -0.000 0.000 0.247 82 V C 2.965 179.172 176.094 0.188 0.000 1.048 82 V CA 1.569 63.987 62.300 0.197 0.000 1.049 82 V CB -1.267 30.623 31.823 0.112 0.000 0.672 82 V HN 0.606 nan 8.190 nan 0.000 0.457 83 A N -0.283 122.611 122.820 0.123 0.000 1.933 83 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 83 A C 2.249 179.870 177.584 0.062 0.000 1.175 83 A CA 2.021 54.106 52.037 0.080 0.000 0.628 83 A CB -0.614 18.417 19.000 0.052 0.000 0.814 83 A HN 0.583 nan 8.150 nan 0.000 0.444 84 Q N -2.097 117.765 119.800 0.104 0.000 2.308 84 Q HA -0.216 4.124 4.340 -0.000 0.000 0.209 84 Q C 0.883 176.791 176.000 -0.153 0.000 0.985 84 Q CA 1.797 57.610 55.803 0.017 0.000 0.881 84 Q CB -0.169 28.633 28.738 0.106 0.000 0.917 84 Q HN 0.813 nan 8.270 nan 0.000 0.443 85 Y N -1.911 118.256 120.300 -0.221 0.000 2.444 85 Y HA 0.302 4.852 4.550 -0.000 0.000 0.249 85 Y C 1.302 176.852 175.900 -0.582 0.000 1.134 85 Y CA 0.303 58.084 58.100 -0.530 0.000 1.261 85 Y CB 1.090 38.994 38.460 -0.927 0.000 1.143 85 Y HN 0.155 nan 8.280 nan 0.000 0.523 86 G N -0.069 108.656 108.800 -0.125 0.000 2.198 86 G HA2 -0.342 3.617 3.960 -0.000 0.000 0.260 86 G HA3 -0.342 3.617 3.960 -0.000 0.000 0.260 86 G C -0.023 174.939 174.900 0.105 0.000 1.025 86 G CA 0.247 45.331 45.100 -0.028 0.000 0.769 86 G HN 0.371 nan 8.290 nan 0.000 0.507 87 Y N -0.256 120.126 120.300 0.136 0.000 2.645 87 Y HA 0.481 5.030 4.550 -0.000 0.000 0.307 87 Y C 1.693 177.641 175.900 0.081 0.000 1.151 87 Y CA -1.077 57.087 58.100 0.107 0.000 1.291 87 Y CB -0.232 38.271 38.460 0.071 0.000 1.135 87 Y HN 0.315 nan 8.280 nan 0.000 0.523 88 L N -0.681 120.672 121.223 0.216 0.000 2.456 88 L HA 0.698 5.038 4.340 -0.000 0.000 0.257 88 L C 0.908 177.874 176.870 0.159 0.000 1.162 88 L CA -0.116 54.808 54.840 0.140 0.000 0.808 88 L CB 1.019 43.140 42.059 0.103 0.000 1.136 88 L HN 0.306 nan 8.230 nan 0.000 0.466 89 G N -0.243 108.627 108.800 0.117 0.000 2.489 89 G HA2 0.318 4.278 3.960 -0.000 0.000 0.305 89 G HA3 0.318 4.278 3.960 -0.000 0.000 0.305 89 G C -2.664 172.308 174.900 0.121 0.000 1.311 89 G CA -0.359 44.846 45.100 0.174 0.000 0.813 89 G HN 0.352 nan 8.290 nan 0.000 0.480 90 P HA -0.141 nan 4.420 nan 0.000 0.208 90 P C 0.479 177.721 177.300 -0.098 0.000 1.180 90 P CA 1.244 64.424 63.100 0.133 0.000 0.935 90 P CB 0.151 32.052 31.700 0.335 0.000 0.785 91 Q N 0.334 119.948 119.800 -0.309 0.000 2.938 91 Q HA 0.374 4.714 4.340 -0.000 0.000 0.343 91 Q C 0.458 176.242 176.000 -0.361 0.000 1.185 91 Q CA 0.313 55.768 55.803 -0.580 0.000 0.939 91 Q CB -0.481 27.380 28.738 -1.462 0.000 1.480 91 Q HN 0.435 nan 8.270 nan 0.000 0.442 92 G N 0.210 108.898 108.800 -0.187 0.000 4.357 92 G HA2 0.086 4.046 3.960 -0.000 0.000 0.234 92 G HA3 0.086 4.046 3.960 -0.000 0.000 0.234 92 G C 0.180 175.052 174.900 -0.046 0.000 3.600 92 G CA -0.408 44.619 45.100 -0.121 0.000 0.615 92 G HN 0.225 nan 8.290 nan 0.000 0.209 93 E N -0.337 119.851 120.200 -0.021 0.000 2.307 93 E HA 0.132 4.482 4.350 -0.000 0.000 0.195 93 E C -0.358 176.288 176.600 0.077 0.000 0.975 93 E CA 0.024 56.442 56.400 0.031 0.000 0.878 93 E CB 0.917 30.640 29.700 0.037 0.000 0.845 93 E HN 0.405 nan 8.360 nan 0.000 0.488 94 Y N 0.995 121.241 120.300 -0.090 0.000 2.426 94 Y HA 0.349 4.899 4.550 -0.000 0.000 0.325 94 Y C -1.201 174.612 175.900 -0.144 0.000 0.989 94 Y CA -0.944 57.097 58.100 -0.099 0.000 1.284 94 Y CB 0.443 38.842 38.460 -0.102 0.000 1.104 94 Y HN -0.205 nan 8.280 nan 0.000 0.481 95 I N 5.840 126.211 120.570 -0.332 0.000 2.412 95 I HA 0.532 4.702 4.170 -0.000 0.000 0.296 95 I C -0.900 174.998 176.117 -0.366 0.000 0.987 95 I CA -0.774 60.353 61.300 -0.289 0.000 1.180 95 I CB 1.855 39.752 38.000 -0.172 0.000 1.340 95 I HN 0.277 nan 8.210 nan 0.000 0.455 96 V N 5.014 124.750 119.914 -0.297 0.000 2.577 96 V HA 0.743 4.863 4.120 -0.000 0.000 0.303 96 V C -0.183 175.862 176.094 -0.083 0.000 1.042 96 V CA -0.757 61.426 62.300 -0.195 0.000 0.872 96 V CB 1.679 33.421 31.823 -0.135 0.000 0.998 96 V HN 0.819 nan 8.190 nan 0.000 0.423 97 A N 4.653 127.423 122.820 -0.083 0.000 2.290 97 A HA 0.830 5.149 4.320 -0.000 0.000 0.310 97 A C -0.324 177.224 177.584 -0.061 0.000 1.202 97 A CA -0.522 51.473 52.037 -0.070 0.000 0.837 97 A CB 1.197 20.139 19.000 -0.098 0.000 1.139 97 A HN 1.329 nan 8.150 nan 0.000 0.509 98 V N 1.387 121.247 119.914 -0.090 0.000 2.417 98 V HA 0.679 4.798 4.120 -0.000 0.000 0.291 98 V C -0.245 175.824 176.094 -0.040 0.000 1.024 98 V CA -0.710 61.523 62.300 -0.112 0.000 0.861 98 V CB 0.894 32.515 31.823 -0.337 0.000 0.985 98 V HN 0.997 nan 8.190 nan 0.000 0.436 99 E N 2.494 122.697 120.200 0.006 0.000 2.242 99 E HA 0.514 4.864 4.350 -0.000 0.000 0.275 99 E C -1.296 175.339 176.600 0.059 0.000 1.002 99 E CA -0.837 55.588 56.400 0.043 0.000 0.841 99 E CB 1.613 31.347 29.700 0.055 0.000 1.109 99 E HN 0.633 nan 8.360 nan 0.000 0.394 100 D N 2.621 123.068 120.400 0.078 0.000 2.317 100 D HA 0.153 4.793 4.640 -0.000 0.000 0.234 100 D C -0.200 176.136 176.300 0.061 0.000 1.112 100 D CA -0.167 53.876 54.000 0.072 0.000 0.840 100 D CB 1.542 42.391 40.800 0.082 0.000 1.078 100 D HN 0.580 nan 8.370 nan 0.000 0.486 101 T N -0.628 113.954 114.554 0.046 0.000 2.884 101 T HA 0.398 4.748 4.350 -0.000 0.000 0.277 101 T C -1.854 172.858 174.700 0.020 0.000 0.976 101 T CA -1.733 60.386 62.100 0.032 0.000 0.956 101 T CB 1.491 70.376 68.868 0.029 0.000 1.113 101 T HN -0.098 nan 8.240 nan 0.000 0.554 102 P HA 0.036 nan 4.420 nan 0.000 0.225 102 P C 1.025 178.328 177.300 0.005 0.000 1.148 102 P CA 0.953 64.053 63.100 0.000 0.000 0.779 102 P CB -0.078 31.618 31.700 -0.007 0.000 0.780 103 T N -4.916 109.645 114.554 0.011 0.000 3.252 103 T HA 0.398 4.747 4.350 -0.000 0.000 0.286 103 T C 0.006 174.717 174.700 0.018 0.000 1.013 103 T CA -0.254 61.853 62.100 0.011 0.000 0.914 103 T CB -0.519 68.353 68.868 0.008 0.000 1.131 103 T HN -0.094 nan 8.240 nan 0.000 0.529 104 L N 0.777 122.015 121.223 0.026 0.000 2.482 104 L HA 0.719 5.059 4.340 -0.000 0.000 0.263 104 L C -1.486 175.412 176.870 0.046 0.000 0.957 104 L CA -0.969 53.894 54.840 0.037 0.000 0.836 104 L CB 2.665 44.751 42.059 0.046 0.000 1.324 104 L HN -0.021 nan 8.230 nan 0.000 0.406 105 K N 3.198 123.630 120.400 0.052 0.000 2.471 105 K HA 0.474 4.794 4.320 -0.000 0.000 0.252 105 K C -1.359 175.289 176.600 0.080 0.000 0.938 105 K CA -0.458 55.866 56.287 0.061 0.000 0.796 105 K CB 1.427 33.958 32.500 0.051 0.000 1.161 105 K HN 0.423 nan 8.250 nan 0.000 0.425 106 N N 2.575 121.330 118.700 0.092 0.000 2.405 106 N HA 0.510 5.250 4.740 -0.000 0.000 0.299 106 N C -1.145 174.435 175.510 0.116 0.000 1.075 106 N CA -0.622 52.501 53.050 0.122 0.000 0.884 106 N CB 2.028 40.566 38.487 0.085 0.000 1.194 106 N HN 0.178 nan 8.380 nan 0.000 0.491 107 V N 2.059 122.061 119.914 0.147 0.000 2.876 107 V HA 0.558 4.678 4.120 -0.000 0.000 0.312 107 V C -0.176 176.029 176.094 0.184 0.000 1.085 107 V CA -0.791 61.610 62.300 0.168 0.000 0.945 107 V CB 2.313 34.232 31.823 0.161 0.000 1.017 107 V HN 0.496 nan 8.190 nan 0.000 0.428 108 I N 2.743 123.459 120.570 0.242 0.000 2.493 108 I HA 0.811 4.981 4.170 -0.000 0.000 0.298 108 I C -0.819 175.489 176.117 0.318 0.000 0.998 108 I CA -0.830 60.624 61.300 0.258 0.000 1.137 108 I CB 2.010 40.184 38.000 0.289 0.000 1.310 108 I HN 0.314 nan 8.210 nan 0.000 0.445 109 V N 3.437 123.477 119.914 0.209 0.000 3.147 109 V HA 0.343 4.463 4.120 -0.000 0.000 0.306 109 V C -1.153 174.994 176.094 0.087 0.000 1.209 109 V CA -0.754 61.587 62.300 0.069 0.000 1.023 109 V CB 2.207 34.012 31.823 -0.030 0.000 1.059 109 V HN 0.899 nan 8.190 nan 0.000 0.435 110 C N 2.110 121.416 119.300 0.010 0.000 3.164 110 C HA 0.440 4.900 4.460 -0.000 0.000 0.250 110 C C 1.729 176.742 174.990 0.039 0.000 1.151 110 C CA 0.248 59.319 59.018 0.088 0.000 1.449 110 C CB -0.340 27.516 27.740 0.193 0.000 1.825 110 C HN 1.094 nan 8.230 nan 0.000 0.478 111 S N 2.897 118.606 115.700 0.016 0.000 2.399 111 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 111 S C 1.438 176.045 174.600 0.011 0.000 1.022 111 S CA 1.178 59.379 58.200 0.001 0.000 0.983 111 S CB -0.314 62.872 63.200 -0.023 0.000 0.803 111 S HN 0.793 nan 8.310 nan 0.000 0.480 112 L N 0.624 121.858 121.223 0.019 0.000 2.418 112 L HA 0.117 4.457 4.340 -0.000 0.000 0.218 112 L C 1.891 178.781 176.870 0.034 0.000 1.125 112 L CA 0.512 55.360 54.840 0.014 0.000 0.835 112 L CB -0.410 41.655 42.059 0.011 0.000 0.953 112 L HN 0.749 nan 8.230 nan 0.000 0.454 113 C N -4.780 114.557 119.300 0.062 0.000 3.495 113 C HA 0.391 4.851 4.460 -0.000 0.000 0.105 113 C C 1.013 176.078 174.990 0.125 0.000 2.738 113 C CA 0.305 59.374 59.018 0.084 0.000 0.845 113 C CB 0.907 28.686 27.740 0.064 0.000 1.780 113 C HN 0.198 nan 8.230 nan 0.000 0.599 114 S N -0.756 115.034 115.700 0.150 0.000 2.833 114 S HA 0.178 4.648 4.470 -0.000 0.000 0.214 114 S C -0.365 174.388 174.600 0.255 0.000 0.767 114 S CA 0.204 58.554 58.200 0.249 0.000 1.230 114 S CB -1.362 61.956 63.200 0.196 0.000 1.344 114 S HN 1.003 nan 8.310 nan 0.000 0.541 115 C N 2.681 122.081 119.300 0.167 0.000 2.531 115 C HA 0.577 5.037 4.460 -0.000 0.000 0.401 115 C C 0.971 176.020 174.990 0.099 0.000 1.473 115 C CA 0.329 59.387 59.018 0.066 0.000 1.472 115 C CB -1.631 26.127 27.740 0.029 0.000 2.429 115 C HN 0.669 nan 8.230 nan 0.000 0.620 116 T N 1.577 116.120 114.554 -0.018 0.000 2.896 116 T HA 0.627 4.977 4.350 -0.000 0.000 0.297 116 T C -0.278 174.357 174.700 -0.108 0.000 1.108 116 T CA -0.320 61.750 62.100 -0.050 0.000 1.004 116 T CB 1.235 69.957 68.868 -0.245 0.000 1.159 116 T HN 0.789 nan 8.240 nan 0.000 0.499 117 A N 3.040 125.809 122.820 -0.084 0.000 2.785 117 A HA 0.262 4.582 4.320 -0.000 0.000 0.294 117 A C 1.121 178.679 177.584 -0.044 0.000 1.597 117 A CA -0.249 51.721 52.037 -0.112 0.000 1.283 117 A CB -0.727 18.218 19.000 -0.093 0.000 1.088 117 A HN 0.862 nan 8.150 nan 0.000 0.568 118 W N 2.761 123.873 121.300 -0.313 0.000 2.302 118 W HA -0.181 4.478 4.660 -0.000 0.000 0.320 118 W C -0.439 175.699 176.519 -0.634 0.000 1.241 118 W CA 2.314 59.371 57.345 -0.480 0.000 1.264 118 W CB -1.894 27.187 29.460 -0.633 0.000 1.154 118 W HN 0.582 nan 8.180 nan 0.000 0.483 119 P HA -0.159 nan 4.420 nan 0.000 0.218 119 P C 1.692 178.917 177.300 -0.125 0.000 1.148 119 P CA 2.028 64.949 63.100 -0.299 0.000 0.822 119 P CB -0.132 31.493 31.700 -0.124 0.000 0.784 120 I N -1.773 118.723 120.570 -0.123 0.000 2.512 120 I HA -0.085 4.084 4.170 -0.000 0.000 0.247 120 I C 2.211 178.256 176.117 -0.121 0.000 1.094 120 I CA 0.690 61.910 61.300 -0.132 0.000 1.427 120 I CB -0.450 37.492 38.000 -0.097 0.000 1.149 120 I HN -0.174 nan 8.210 nan 0.000 0.438 121 L N 0.171 121.337 121.223 -0.096 0.000 2.202 121 L HA 0.328 4.668 4.340 -0.000 0.000 0.205 121 L C 1.023 177.839 176.870 -0.089 0.000 1.083 121 L CA 0.886 55.670 54.840 -0.093 0.000 0.790 121 L CB -0.779 41.216 42.059 -0.106 0.000 0.942 121 L HN 0.409 nan 8.230 nan 0.000 0.452 122 G N -1.134 107.621 108.800 -0.076 0.000 2.462 122 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.685 122 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.685 122 G C -0.850 173.945 174.900 -0.175 0.000 1.295 122 G CA -0.849 44.211 45.100 -0.067 0.000 0.941 122 G HN 0.004 nan 8.290 nan 0.000 0.554 123 L N 2.308 123.360 121.223 -0.286 0.000 2.490 123 L HA 0.281 4.620 4.340 -0.000 0.000 0.274 123 L C -1.077 175.573 176.870 -0.367 0.000 1.201 123 L CA -1.166 53.365 54.840 -0.514 0.000 0.869 123 L CB 0.558 42.262 42.059 -0.591 0.000 1.123 123 L HN 0.476 nan 8.230 nan 0.000 0.484 124 P HA 0.085 nan 4.420 nan 0.000 0.267 124 P C -2.533 174.531 177.300 -0.393 0.000 1.205 124 P CA -0.976 61.855 63.100 -0.449 0.000 0.765 124 P CB 0.097 31.594 31.700 -0.339 0.000 0.828 125 P HA 0.006 nan 4.420 nan 0.000 0.274 125 P C 1.310 178.372 177.300 -0.397 0.000 1.237 125 P CA -0.066 62.778 63.100 -0.426 0.000 0.793 125 P CB 0.360 31.757 31.700 -0.506 0.000 0.977 126 T N -1.483 112.960 114.554 -0.185 0.000 2.680 126 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 126 T C 1.694 176.380 174.700 -0.024 0.000 1.033 126 T CA 1.605 63.658 62.100 -0.079 0.000 1.152 126 T CB -1.347 67.523 68.868 0.004 0.000 0.859 126 T HN 0.663 nan 8.240 nan 0.000 0.452 127 W N 0.209 121.491 121.300 -0.030 0.000 2.425 127 W HA -0.009 4.651 4.660 -0.000 0.000 0.277 127 W C 2.001 178.462 176.519 -0.097 0.000 1.231 127 W CA 0.292 57.613 57.345 -0.040 0.000 1.248 127 W CB -1.112 28.320 29.460 -0.047 0.000 1.117 127 W HN 0.281 nan 8.180 nan 0.000 0.568 128 Y N 2.783 122.595 120.300 -0.813 0.000 2.373 128 Y HA -0.031 4.519 4.550 -0.000 0.000 0.293 128 Y C 2.017 177.756 175.900 -0.269 0.000 1.129 128 Y CA 1.991 59.556 58.100 -0.892 0.000 1.226 128 Y CB -0.212 37.584 38.460 -1.106 0.000 1.000 128 Y HN -0.160 nan 8.280 nan 0.000 0.549 129 K N 0.319 120.719 120.400 0.001 0.000 2.387 129 K HA 0.125 4.445 4.320 -0.000 0.000 0.198 129 K C 0.590 177.245 176.600 0.092 0.000 1.022 129 K CA 0.387 56.719 56.287 0.077 0.000 1.128 129 K CB 0.202 32.727 32.500 0.042 0.000 0.853 129 K HN 0.178 nan 8.250 nan 0.000 0.523 130 S N 0.043 115.804 115.700 0.101 0.000 2.580 130 S HA 0.127 4.597 4.470 -0.000 0.000 0.274 130 S C 0.875 175.632 174.600 0.260 0.000 1.329 130 S CA -0.667 57.589 58.200 0.092 0.000 1.036 130 S CB 0.328 63.607 63.200 0.131 0.000 0.919 130 S HN 0.006 nan 8.310 nan 0.000 0.515 131 F N 2.001 121.996 119.950 0.075 0.000 2.161 131 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 131 F C 2.558 178.393 175.800 0.060 0.000 1.089 131 F CA 1.301 59.334 58.000 0.054 0.000 1.282 131 F CB -1.158 37.864 39.000 0.036 0.000 1.010 131 F HN 0.748 nan 8.300 nan 0.000 0.485 132 E N -0.488 119.870 120.200 0.263 0.000 2.072 132 E HA -0.274 4.076 4.350 -0.000 0.000 0.191 132 E C 2.215 178.911 176.600 0.159 0.000 0.985 132 E CA 1.343 57.848 56.400 0.175 0.000 0.801 132 E CB -1.475 28.311 29.700 0.144 0.000 0.750 132 E HN 0.478 nan 8.360 nan 0.000 0.452 133 Y N 2.252 122.615 120.300 0.105 0.000 2.163 133 Y HA -0.063 4.487 4.550 -0.000 0.000 0.288 133 Y C 2.558 178.470 175.900 0.020 0.000 1.136 133 Y CA 1.785 59.934 58.100 0.083 0.000 1.147 133 Y CB -0.033 38.506 38.460 0.132 0.000 0.987 133 Y HN -0.134 nan 8.280 nan 0.000 0.509 134 R N -0.206 120.379 120.500 0.141 0.000 2.091 134 R HA -0.173 4.166 4.340 -0.000 0.000 0.238 134 R C 2.440 178.713 176.300 -0.046 0.000 1.136 134 R CA 1.388 57.507 56.100 0.032 0.000 0.959 134 R CB -0.565 29.795 30.300 0.101 0.000 0.856 134 R HN 0.433 nan 8.270 nan 0.000 0.437 135 A N 0.814 123.627 122.820 -0.013 0.000 1.898 135 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 135 A C 2.035 179.578 177.584 -0.068 0.000 1.183 135 A CA 0.784 52.799 52.037 -0.037 0.000 0.622 135 A CB -0.111 18.885 19.000 -0.007 0.000 0.824 135 A HN 0.153 nan 8.150 nan 0.000 0.444 136 R N -0.534 119.918 120.500 -0.079 0.000 2.066 136 R HA 0.004 4.343 4.340 -0.000 0.000 0.224 136 R C 1.961 178.171 176.300 -0.151 0.000 1.122 136 R CA 1.200 57.244 56.100 -0.094 0.000 0.974 136 R CB -0.661 29.605 30.300 -0.057 0.000 0.871 136 R HN 0.333 nan 8.270 nan 0.000 0.435 137 V N 1.401 121.148 119.914 -0.277 0.000 2.439 137 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 137 V C 2.383 178.360 176.094 -0.196 0.000 1.074 137 V CA 1.672 63.781 62.300 -0.319 0.000 1.076 137 V CB -0.529 30.898 31.823 -0.659 0.000 0.664 137 V HN 0.119 nan 8.190 nan 0.000 0.461 138 V N -0.573 119.240 119.914 -0.167 0.000 2.453 138 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 138 V C 2.466 178.508 176.094 -0.087 0.000 1.048 138 V CA 2.247 64.478 62.300 -0.114 0.000 1.049 138 V CB -0.659 31.107 31.823 -0.096 0.000 0.672 138 V HN 0.451 nan 8.190 nan 0.000 0.457 139 R N 0.665 121.116 120.500 -0.082 0.000 2.075 139 R HA 0.011 4.350 4.340 -0.000 0.000 0.220 139 R C 0.932 177.199 176.300 -0.055 0.000 1.118 139 R CA 0.974 57.037 56.100 -0.061 0.000 0.986 139 R CB 0.338 30.606 30.300 -0.053 0.000 0.884 139 R HN 0.716 nan 8.270 nan 0.000 0.439 140 E N 0.403 120.566 120.200 -0.061 0.000 3.303 140 E HA 0.207 4.557 4.350 -0.000 0.000 0.215 140 E C -2.383 174.184 176.600 -0.054 0.000 1.181 140 E CA -1.791 54.580 56.400 -0.049 0.000 0.998 140 E CB 1.678 31.356 29.700 -0.038 0.000 1.312 140 E HN 0.135 nan 8.360 nan 0.000 0.412 141 P HA -0.182 nan 4.420 nan 0.000 0.215 141 P C 1.232 178.519 177.300 -0.022 0.000 1.157 141 P CA 0.855 63.928 63.100 -0.045 0.000 0.863 141 P CB 0.253 31.933 31.700 -0.034 0.000 0.787 142 R N -0.196 120.294 120.500 -0.017 0.000 2.091 142 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 142 R C 2.473 178.767 176.300 -0.011 0.000 1.136 142 R CA 1.604 57.698 56.100 -0.009 0.000 0.959 142 R CB -0.423 29.871 30.300 -0.010 0.000 0.856 142 R HN 0.064 nan 8.270 nan 0.000 0.437 143 K N 0.237 120.628 120.400 -0.016 0.000 2.026 143 K HA -0.076 4.243 4.320 -0.000 0.000 0.208 143 K C 1.963 178.555 176.600 -0.013 0.000 1.048 143 K CA 1.061 57.339 56.287 -0.014 0.000 0.929 143 K CB -0.425 32.065 32.500 -0.017 0.000 0.713 143 K HN -0.037 nan 8.250 nan 0.000 0.439 144 V N 1.102 121.006 119.914 -0.017 0.000 2.343 144 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 144 V C 2.286 178.383 176.094 0.004 0.000 1.051 144 V CA 1.623 63.919 62.300 -0.007 0.000 1.036 144 V CB -0.483 31.325 31.823 -0.026 0.000 0.654 144 V HN 0.230 nan 8.190 nan 0.000 0.451 145 L N 0.877 122.104 121.223 0.008 0.000 2.017 145 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 145 L C 2.819 179.685 176.870 -0.006 0.000 1.073 145 L CA 2.026 56.873 54.840 0.012 0.000 0.745 145 L CB -0.761 41.311 42.059 0.022 0.000 0.894 145 L HN 0.581 nan 8.230 nan 0.000 0.432 146 S N -0.534 115.162 115.700 -0.007 0.000 2.370 146 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 146 S C 1.676 176.265 174.600 -0.019 0.000 1.033 146 S CA 1.304 59.497 58.200 -0.012 0.000 1.011 146 S CB -0.509 62.685 63.200 -0.010 0.000 0.852 146 S HN 0.478 nan 8.310 nan 0.000 0.457 147 E N 1.160 121.349 120.200 -0.019 0.000 2.110 147 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 147 E C 2.075 178.649 176.600 -0.042 0.000 0.988 147 E CA 1.385 57.770 56.400 -0.024 0.000 0.804 147 E CB -0.348 29.342 29.700 -0.017 0.000 0.745 147 E HN 0.597 nan 8.360 nan 0.000 0.458 148 M N -1.085 118.482 119.600 -0.054 0.000 2.394 148 M HA 0.017 4.497 4.480 -0.000 0.000 0.264 148 M C 1.334 177.584 176.300 -0.085 0.000 1.073 148 M CA 1.190 56.430 55.300 -0.100 0.000 1.111 148 M CB 0.552 33.070 32.600 -0.137 0.000 1.401 148 M HN 0.360 nan 8.290 nan 0.000 0.448 149 G N -0.173 108.596 108.800 -0.052 0.000 2.227 149 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.168 149 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.168 149 G C 0.035 174.919 174.900 -0.025 0.000 1.006 149 G CA -0.355 44.722 45.100 -0.039 0.000 0.684 149 G HN 0.340 nan 8.290 nan 0.000 0.489 150 T N 2.030 116.572 114.554 -0.019 0.000 2.821 150 T HA 0.530 4.880 4.350 -0.000 0.000 0.307 150 T C -0.673 174.026 174.700 -0.002 0.000 1.034 150 T CA -0.409 61.688 62.100 -0.005 0.000 0.953 150 T CB 1.933 70.806 68.868 0.007 0.000 0.968 150 T HN 0.131 nan 8.240 nan 0.000 0.462 151 E N 2.909 123.107 120.200 -0.003 0.000 2.115 151 E HA 0.315 4.664 4.350 -0.000 0.000 0.282 151 E C -0.619 175.982 176.600 0.001 0.000 0.987 151 E CA -0.553 55.845 56.400 -0.003 0.000 0.797 151 E CB 1.182 30.878 29.700 -0.006 0.000 1.086 151 E HN 0.448 nan 8.360 nan 0.000 0.397 152 I N 2.769 123.341 120.570 0.003 0.000 2.321 152 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 152 I C 0.525 176.643 176.117 0.001 0.000 0.998 152 I CA -0.214 61.089 61.300 0.005 0.000 1.227 152 I CB 1.376 39.383 38.000 0.011 0.000 1.368 152 I HN 0.443 nan 8.210 nan 0.000 0.466 153 A N 4.341 127.160 122.820 -0.000 0.000 2.492 153 A HA 0.168 4.488 4.320 -0.000 0.000 0.236 153 A C 1.332 178.915 177.584 -0.002 0.000 1.078 153 A CA 0.211 52.247 52.037 -0.003 0.000 0.773 153 A CB 0.035 19.033 19.000 -0.004 0.000 1.023 153 A HN 0.786 nan 8.150 nan 0.000 0.504 154 S N 0.290 115.988 115.700 -0.004 0.000 2.447 154 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 154 S C 1.198 175.796 174.600 -0.003 0.000 1.006 154 S CA 1.215 59.413 58.200 -0.004 0.000 0.957 154 S CB -0.283 62.914 63.200 -0.005 0.000 0.773 154 S HN 0.889 nan 8.310 nan 0.000 0.507 155 D N 0.626 121.024 120.400 -0.003 0.000 2.328 155 D HA 0.043 4.683 4.640 -0.000 0.000 0.226 155 D C 0.130 176.430 176.300 0.000 0.000 1.066 155 D CA 0.143 54.142 54.000 -0.002 0.000 0.861 155 D CB 0.054 40.852 40.800 -0.003 0.000 0.912 155 D HN 0.353 nan 8.370 nan 0.000 0.521 156 I N 1.556 122.127 120.570 0.002 0.000 2.330 156 I HA 0.120 4.290 4.170 -0.000 0.000 0.289 156 I C 0.305 176.426 176.117 0.007 0.000 1.001 156 I CA -0.856 60.447 61.300 0.006 0.000 1.193 156 I CB 1.867 39.872 38.000 0.008 0.000 1.345 156 I HN -0.086 nan 8.210 nan 0.000 0.461 157 E N 7.401 127.606 120.200 0.009 0.000 2.360 157 E HA 0.288 4.638 4.350 -0.000 0.000 0.269 157 E C -0.972 175.637 176.600 0.014 0.000 1.022 157 E CA -0.332 56.072 56.400 0.007 0.000 0.887 157 E CB 1.000 30.703 29.700 0.006 0.000 0.990 157 E HN 0.510 nan 8.360 nan 0.000 0.426 158 I N 5.204 125.779 120.570 0.008 0.000 2.339 158 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 158 I C 0.125 176.247 176.117 0.007 0.000 0.994 158 I CA -0.608 60.702 61.300 0.016 0.000 1.191 158 I CB 1.321 39.327 38.000 0.010 0.000 1.343 158 I HN 0.439 nan 8.210 nan 0.000 0.458 159 R N 5.448 125.966 120.500 0.031 0.000 2.343 159 R HA 0.521 4.861 4.340 -0.000 0.000 0.320 159 R C -0.927 175.400 176.300 0.044 0.000 0.956 159 R CA -0.631 55.472 56.100 0.005 0.000 0.836 159 R CB 2.092 32.416 30.300 0.039 0.000 1.151 159 R HN 0.492 nan 8.270 nan 0.000 0.450 160 V N 0.925 120.817 119.914 -0.036 0.000 2.398 160 V HA 0.447 4.567 4.120 -0.000 0.000 0.286 160 V C -0.849 175.199 176.094 -0.076 0.000 1.026 160 V CA -0.954 61.348 62.300 0.003 0.000 0.868 160 V CB 0.863 32.666 31.823 -0.035 0.000 0.982 160 V HN 0.537 nan 8.190 nan 0.000 0.443 161 Y N 2.327 122.537 120.300 -0.151 0.000 2.341 161 Y HA 0.536 5.086 4.550 -0.000 0.000 0.340 161 Y C 0.286 176.096 175.900 -0.150 0.000 0.997 161 Y CA -0.408 57.530 58.100 -0.270 0.000 1.149 161 Y CB 1.399 39.467 38.460 -0.654 0.000 1.171 161 Y HN 0.786 nan 8.280 nan 0.000 0.494 162 D N 2.600 123.008 120.400 0.013 0.000 2.373 162 D HA 0.103 4.743 4.640 -0.000 0.000 0.227 162 D C -0.397 176.000 176.300 0.161 0.000 1.091 162 D CA -0.444 53.595 54.000 0.065 0.000 0.840 162 D CB 0.694 41.502 40.800 0.013 0.000 1.060 162 D HN 0.539 nan 8.370 nan 0.000 0.502 163 T N 1.275 115.970 114.554 0.235 0.000 2.961 163 T HA 0.158 4.508 4.350 -0.000 0.000 0.270 163 T C 1.268 176.065 174.700 0.162 0.000 0.926 163 T CA -0.312 61.966 62.100 0.297 0.000 1.112 163 T CB 0.200 69.249 68.868 0.301 0.000 0.926 163 T HN 0.357 nan 8.240 nan 0.000 0.612 164 T N 1.342 115.978 114.554 0.137 0.000 3.004 164 T HA 0.459 4.809 4.350 -0.000 0.000 0.243 164 T C 1.516 176.242 174.700 0.042 0.000 1.020 164 T CA 0.213 62.356 62.100 0.071 0.000 1.145 164 T CB -0.158 68.742 68.868 0.052 0.000 0.876 164 T HN 0.720 nan 8.240 nan 0.000 0.449 165 A N 1.585 124.431 122.820 0.044 0.000 3.337 165 A HA 0.594 4.913 4.320 -0.000 0.000 0.173 165 A C 1.549 179.116 177.584 -0.028 0.000 1.986 165 A CA -0.045 51.990 52.037 -0.002 0.000 0.954 165 A CB -0.213 18.778 19.000 -0.016 0.000 1.899 165 A HN 0.242 nan 8.150 nan 0.000 0.732 166 E N -0.554 119.605 120.200 -0.067 0.000 2.442 166 E HA 0.115 4.464 4.350 -0.000 0.000 0.195 166 E C -0.083 176.470 176.600 -0.078 0.000 1.030 166 E CA 0.237 56.584 56.400 -0.088 0.000 0.869 166 E CB -0.228 29.403 29.700 -0.115 0.000 0.857 166 E HN 0.559 nan 8.360 nan 0.000 0.505 167 T N 2.174 116.682 114.554 -0.076 0.000 2.853 167 T HA 0.184 4.534 4.350 -0.000 0.000 0.298 167 T C 0.079 174.601 174.700 -0.297 0.000 0.978 167 T CA -0.055 61.975 62.100 -0.117 0.000 1.152 167 T CB 0.480 69.234 68.868 -0.189 0.000 0.914 167 T HN -0.100 nan 8.240 nan 0.000 0.539 168 R N 2.734 123.045 120.500 -0.315 0.000 2.343 168 R HA 0.374 4.714 4.340 -0.000 0.000 0.320 168 R C -0.902 175.185 176.300 -0.355 0.000 0.956 168 R CA -0.561 55.383 56.100 -0.259 0.000 0.836 168 R CB 0.979 31.181 30.300 -0.163 0.000 1.151 168 R HN 0.615 nan 8.270 nan 0.000 0.450 169 Y N 1.558 121.844 120.300 -0.024 0.000 2.432 169 Y HA 0.569 5.119 4.550 -0.000 0.000 0.322 169 Y C 0.821 176.674 175.900 -0.079 0.000 1.246 169 Y CA -0.698 57.356 58.100 -0.075 0.000 1.268 169 Y CB 1.501 39.891 38.460 -0.116 0.000 1.276 169 Y HN 0.298 nan 8.280 nan 0.000 0.499 170 M N 1.376 121.021 119.600 0.074 0.000 2.413 170 M HA 0.558 5.037 4.480 -0.000 0.000 0.287 170 M C -2.282 174.009 176.300 -0.015 0.000 1.186 170 M CA -0.775 54.529 55.300 0.007 0.000 0.927 170 M CB 1.679 34.257 32.600 -0.038 0.000 1.715 170 M HN 0.424 nan 8.290 nan 0.000 0.478 171 V N 4.695 124.604 119.914 -0.008 0.000 2.472 171 V HA 0.400 4.519 4.120 -0.000 0.000 0.290 171 V C -0.345 175.745 176.094 -0.005 0.000 1.037 171 V CA -0.831 61.464 62.300 -0.009 0.000 0.908 171 V CB 1.678 33.517 31.823 0.026 0.000 0.985 171 V HN 0.689 nan 8.190 nan 0.000 0.454 172 L N 7.479 128.707 121.223 0.007 0.000 2.353 172 L HA 0.481 4.821 4.340 -0.000 0.000 0.269 172 L C -2.340 174.617 176.870 0.146 0.000 1.085 172 L CA -1.607 53.250 54.840 0.028 0.000 0.938 172 L CB 1.041 43.110 42.059 0.017 0.000 1.312 172 L HN 0.462 nan 8.230 nan 0.000 0.429 173 P HA -0.015 nan 4.420 nan 0.000 0.271 173 P C -0.372 177.181 177.300 0.422 0.000 1.233 173 P CA -0.091 63.185 63.100 0.294 0.000 0.795 173 P CB 0.481 32.383 31.700 0.336 0.000 0.936 174 Q N 0.919 120.850 119.800 0.218 0.000 2.340 174 Q HA 0.145 4.485 4.340 -0.000 0.000 0.249 174 Q C 0.198 176.076 176.000 -0.203 0.000 0.957 174 Q CA -0.002 55.825 55.803 0.040 0.000 0.882 174 Q CB 0.628 29.356 28.738 -0.016 0.000 1.235 174 Q HN 0.312 nan 8.270 nan 0.000 0.439 175 R N 3.949 124.087 120.500 -0.603 0.000 2.248 175 R HA 0.209 4.549 4.340 -0.000 0.000 0.328 175 R C -1.976 173.961 176.300 -0.604 0.000 1.067 175 R CA -1.269 54.135 56.100 -1.159 0.000 0.924 175 R CB 0.399 29.934 30.300 -1.275 0.000 1.013 175 R HN 0.308 nan 8.270 nan 0.000 0.454 176 P HA -0.008 nan 4.420 nan 0.000 0.266 176 P C 0.061 177.164 177.300 -0.328 0.000 1.215 176 P CA 0.131 63.035 63.100 -0.327 0.000 0.763 176 P CB 1.415 32.949 31.700 -0.276 0.000 0.806 177 A N 4.567 127.241 122.820 -0.242 0.000 2.032 177 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 177 A C 2.287 179.739 177.584 -0.219 0.000 1.165 177 A CA 2.004 53.918 52.037 -0.204 0.000 0.645 177 A CB -1.531 17.384 19.000 -0.141 0.000 0.807 177 A HN 0.628 nan 8.150 nan 0.000 0.453 178 G N -0.439 108.211 108.800 -0.249 0.000 2.498 178 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.219 178 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.219 178 G C 0.993 175.640 174.900 -0.420 0.000 1.119 178 G CA 1.248 46.188 45.100 -0.266 0.000 0.766 178 G HN 0.739 nan 8.290 nan 0.000 0.552 179 T N 0.707 114.923 114.554 -0.565 0.000 3.688 179 T HA 0.405 4.755 4.350 -0.000 0.000 0.307 179 T C 0.001 174.505 174.700 -0.326 0.000 1.382 179 T CA -0.541 61.066 62.100 -0.822 0.000 1.136 179 T CB 0.130 68.550 68.868 -0.746 0.000 1.207 179 T HN 0.519 nan 8.240 nan 0.000 0.854 180 E N 1.420 121.545 120.200 -0.124 0.000 1.932 180 E HA 0.472 4.822 4.350 -0.000 0.000 0.275 180 E C 1.103 177.818 176.600 0.192 0.000 1.159 180 E CA -0.770 55.654 56.400 0.039 0.000 0.905 180 E CB -0.314 29.415 29.700 0.050 0.000 1.059 180 E HN 0.602 nan 8.360 nan 0.000 0.400 181 G N 2.429 111.326 108.800 0.162 0.000 2.246 181 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.273 181 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.273 181 G C -0.597 174.495 174.900 0.320 0.000 1.055 181 G CA -0.318 44.901 45.100 0.198 0.000 0.851 181 G HN 0.438 nan 8.290 nan 0.000 0.500 182 W N 0.848 122.168 121.300 0.033 0.000 2.161 182 W HA 0.607 5.266 4.660 -0.000 0.000 0.344 182 W C 1.282 177.835 176.519 0.058 0.000 1.262 182 W CA -0.342 57.030 57.345 0.044 0.000 1.270 182 W CB 0.756 30.247 29.460 0.052 0.000 1.126 182 W HN 0.638 nan 8.180 nan 0.000 0.598 183 S N 0.846 116.657 115.700 0.184 0.000 2.601 183 S HA 0.056 4.525 4.470 -0.000 0.000 0.271 183 S C 0.919 175.622 174.600 0.171 0.000 1.305 183 S CA -0.481 57.793 58.200 0.124 0.000 1.022 183 S CB 1.425 64.642 63.200 0.030 0.000 0.940 183 S HN 0.650 nan 8.310 nan 0.000 0.525 184 Q N 0.574 120.458 119.800 0.140 0.000 2.152 184 Q HA -0.243 4.096 4.340 -0.000 0.000 0.206 184 Q C 1.231 177.305 176.000 0.124 0.000 0.985 184 Q CA 2.165 58.052 55.803 0.139 0.000 0.863 184 Q CB -0.226 28.570 28.738 0.096 0.000 0.904 184 Q HN 0.861 nan 8.270 nan 0.000 0.422 185 E N 0.501 120.754 120.200 0.089 0.000 2.110 185 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 185 E C 1.923 178.579 176.600 0.093 0.000 0.988 185 E CA 1.373 57.814 56.400 0.069 0.000 0.804 185 E CB -0.120 29.600 29.700 0.034 0.000 0.745 185 E HN 0.455 nan 8.360 nan 0.000 0.458 186 Q N -0.233 119.636 119.800 0.114 0.000 2.083 186 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 186 Q C 2.214 178.428 176.000 0.357 0.000 0.969 186 Q CA 0.812 56.721 55.803 0.176 0.000 0.838 186 Q CB -0.087 28.671 28.738 0.034 0.000 0.900 186 Q HN 0.270 nan 8.270 nan 0.000 0.436 187 L N 0.558 122.012 121.223 0.384 0.000 2.187 187 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 187 L C 2.358 179.386 176.870 0.262 0.000 1.100 187 L CA 1.111 56.187 54.840 0.393 0.000 0.765 187 L CB -0.389 41.927 42.059 0.428 0.000 0.904 187 L HN 0.303 nan 8.230 nan 0.000 0.437 188 Q N -0.226 119.676 119.800 0.170 0.000 2.170 188 Q HA -0.232 4.108 4.340 -0.000 0.000 0.203 188 Q C 1.950 178.006 176.000 0.093 0.000 0.976 188 Q CA 1.345 57.201 55.803 0.089 0.000 0.858 188 Q CB -0.013 28.761 28.738 0.059 0.000 0.907 188 Q HN 0.503 nan 8.270 nan 0.000 0.433 189 E N -0.004 120.274 120.200 0.130 0.000 2.481 189 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 189 E C 1.621 178.300 176.600 0.130 0.000 1.047 189 E CA 0.085 56.553 56.400 0.114 0.000 0.867 189 E CB 0.214 29.975 29.700 0.102 0.000 0.858 189 E HN 0.388 nan 8.360 nan 0.000 0.513 190 I N 0.441 121.115 120.570 0.173 0.000 2.333 190 I HA -0.116 4.053 4.170 -0.000 0.000 0.246 190 I C 0.766 176.969 176.117 0.143 0.000 1.106 190 I CA 0.354 61.755 61.300 0.167 0.000 1.411 190 I CB 0.299 38.423 38.000 0.205 0.000 1.082 190 I HN -0.177 nan 8.210 nan 0.000 0.420 191 V N 2.566 122.556 119.914 0.128 0.000 2.377 191 V HA 0.004 4.124 4.120 -0.000 0.000 0.254 191 V C 0.559 176.678 176.094 0.042 0.000 1.060 191 V CA 0.326 62.667 62.300 0.069 0.000 1.068 191 V CB -0.248 31.546 31.823 -0.049 0.000 1.113 191 V HN 0.287 nan 8.190 nan 0.000 0.484 192 T N 3.325 117.914 114.554 0.058 0.000 2.881 192 T HA 0.212 4.562 4.350 -0.000 0.000 0.278 192 T C 1.321 176.048 174.700 0.045 0.000 0.982 192 T CA -0.426 61.704 62.100 0.050 0.000 0.989 192 T CB 1.128 70.032 68.868 0.060 0.000 1.058 192 T HN 0.762 nan 8.240 nan 0.000 0.529 193 K N 0.693 121.120 120.400 0.045 0.000 2.044 193 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 193 K C 1.502 178.156 176.600 0.090 0.000 1.049 193 K CA 2.278 58.592 56.287 0.044 0.000 0.927 193 K CB -0.203 32.324 32.500 0.044 0.000 0.713 193 K HN 0.629 nan 8.250 nan 0.000 0.443 194 D N 0.300 120.783 120.400 0.139 0.000 2.178 194 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 194 D C 2.023 178.413 176.300 0.151 0.000 0.980 194 D CA 1.250 55.368 54.000 0.196 0.000 0.842 194 D CB -0.182 40.713 40.800 0.159 0.000 0.948 194 D HN 0.394 nan 8.370 nan 0.000 0.472 195 C N 0.711 120.075 119.300 0.106 0.000 2.440 195 C HA -0.035 4.425 4.460 -0.000 0.000 0.278 195 C C 2.913 177.954 174.990 0.085 0.000 1.295 195 C CA -0.018 59.059 59.018 0.099 0.000 1.738 195 C CB -1.171 26.625 27.740 0.094 0.000 1.987 195 C HN 0.327 nan 8.230 nan 0.000 0.492 196 L N 0.668 121.926 121.223 0.059 0.000 2.093 196 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 196 L C 2.361 179.268 176.870 0.062 0.000 1.085 196 L CA 1.420 56.278 54.840 0.030 0.000 0.755 196 L CB -0.455 41.598 42.059 -0.010 0.000 0.904 196 L HN 0.345 nan 8.230 nan 0.000 0.435 197 I N -0.517 120.118 120.570 0.108 0.000 2.928 197 I HA -0.040 4.130 4.170 -0.000 0.000 0.266 197 I C 1.596 177.844 176.117 0.217 0.000 1.234 197 I CA 0.861 62.267 61.300 0.176 0.000 1.483 197 I CB -0.434 37.714 38.000 0.247 0.000 1.097 197 I HN 0.488 nan 8.210 nan 0.000 0.455 198 G N 0.744 109.650 108.800 0.177 0.000 2.141 198 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.231 198 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.231 198 G C 0.731 175.739 174.900 0.181 0.000 0.984 198 G CA 0.299 45.495 45.100 0.160 0.000 0.660 198 G HN 0.221 nan 8.290 nan 0.000 0.525 199 V N -0.317 119.726 119.914 0.215 0.000 3.174 199 V HA 0.643 4.763 4.120 -0.000 0.000 0.254 199 V C 1.525 177.677 176.094 0.096 0.000 1.120 199 V CA 2.110 64.523 62.300 0.187 0.000 1.114 199 V CB 0.400 32.372 31.823 0.248 0.000 0.756 199 V HN 1.255 nan 8.190 nan 0.000 0.467 200 A N -0.464 122.414 122.820 0.096 0.000 2.430 200 A HA 0.781 5.101 4.320 -0.000 0.000 0.300 200 A C -0.933 176.694 177.584 0.071 0.000 1.124 200 A CA -0.575 51.499 52.037 0.062 0.000 0.766 200 A CB 1.438 20.469 19.000 0.052 0.000 1.328 200 A HN 0.166 nan 8.150 nan 0.000 0.424 201 I N 2.208 122.811 120.570 0.055 0.000 2.378 201 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 201 I C -2.028 174.124 176.117 0.058 0.000 0.992 201 I CA -2.070 59.265 61.300 0.058 0.000 1.154 201 I CB 2.154 40.174 38.000 0.034 0.000 1.315 201 I HN 0.496 nan 8.210 nan 0.000 0.448 202 P HA 0.020 nan 4.420 nan 0.000 0.263 202 P C -1.469 175.848 177.300 0.028 0.000 1.195 202 P CA 0.031 63.188 63.100 0.095 0.000 0.762 202 P CB 0.461 32.281 31.700 0.200 0.000 0.799 203 Q N 1.197 121.009 119.800 0.020 0.000 2.394 203 Q HA 0.545 4.885 4.340 -0.000 0.000 0.273 203 Q C -1.102 174.885 176.000 -0.022 0.000 1.089 203 Q CA -1.298 54.495 55.803 -0.015 0.000 0.812 203 Q CB 1.489 30.225 28.738 -0.003 0.000 1.353 203 Q HN 0.105 nan 8.270 nan 0.000 0.438 204 V N 2.872 122.746 119.914 -0.068 0.000 2.415 204 V HA 0.193 4.312 4.120 -0.000 0.000 0.267 204 V C -2.031 174.074 176.094 0.019 0.000 1.042 204 V CA -1.295 60.962 62.300 -0.072 0.000 1.000 204 V CB 0.044 31.760 31.823 -0.179 0.000 1.015 204 V HN 0.717 nan 8.190 nan 0.000 0.478 205 P HA 0.111 nan 4.420 nan 0.000 0.263 205 P C 0.182 177.542 177.300 0.099 0.000 1.345 205 P CA 0.216 63.367 63.100 0.086 0.000 1.119 205 P CB -0.153 31.610 31.700 0.106 0.000 1.363 206 T N 3.027 117.622 114.554 0.068 0.000 3.855 206 T HA 0.295 4.645 4.350 -0.000 0.000 0.306 206 T C 0.592 175.324 174.700 0.053 0.000 1.575 206 T CA -0.251 61.890 62.100 0.068 0.000 1.214 206 T CB -0.564 68.333 68.868 0.048 0.000 1.262 206 T HN 0.133 nan 8.240 nan 0.000 0.883 207 V N 0.000 119.948 119.914 0.057 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.325 62.300 0.042 0.000 1.235 207 V CB 0.000 31.846 31.823 0.038 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556