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 1yc3_1_A DATA FIRST_RESID 10 DATA SEQUENCE QPMEEEEVET FAFQAEIAQL MSLIINTFYS NKEIFLRELI SNSSDALDKI DATA SEQUENCE RYETLTDPSK LDSGKELHIN LIPNKQDRTL TIVDTGIGMT KADLINNLGT DATA SEQUENCE IAKSGTKAFM EALQAGADIS MIGQFGVGFY SAYLVAEKVT VITKHNDDEQ DATA SEQUENCE YAWESSAGGS FTVRTDTGEP MGRGTKVILH LKEDQTEYLE ERRIKEIVKK DATA SEQUENCE HSQFIGYPIT LFVE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.000 176.000 0.001 0.000 1.003 10 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 10 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 11 P HA 0.144 nan 4.420 nan 0.000 0.268 11 P C -0.585 176.715 177.300 0.000 0.000 1.205 11 P CA -0.042 63.058 63.100 0.000 0.000 0.771 11 P CB 0.543 32.242 31.700 -0.000 0.000 0.858 12 M N 2.305 121.905 119.600 -0.000 0.000 2.249 12 M HA 0.033 4.572 4.480 0.099 0.000 0.340 12 M C 0.166 176.466 176.300 0.000 0.000 1.166 12 M CA 0.351 55.651 55.300 0.000 0.000 1.115 12 M CB 0.426 33.025 32.600 -0.001 0.000 1.606 12 M HN 0.276 nan 8.290 nan 0.000 0.448 13 E N 3.667 123.868 120.200 0.001 0.000 2.318 13 E HA 0.249 4.658 4.350 0.099 0.000 0.265 13 E C -1.209 175.391 176.600 0.001 0.000 1.069 13 E CA -0.246 56.155 56.400 0.001 0.000 0.893 13 E CB 1.268 30.970 29.700 0.002 0.000 1.076 13 E HN 0.653 nan 8.360 nan 0.000 0.414 14 E N 0.991 121.192 120.200 0.001 0.000 2.248 14 E HA 0.253 4.662 4.350 0.099 0.000 0.267 14 E C -1.051 175.550 176.600 0.003 0.000 0.877 14 E CA -0.469 55.931 56.400 0.001 0.000 0.759 14 E CB 1.276 30.976 29.700 -0.000 0.000 1.182 14 E HN 0.167 nan 8.360 nan 0.000 0.418 15 E N 2.320 122.523 120.200 0.005 0.000 2.275 15 E HA 0.148 4.557 4.350 0.099 0.000 0.270 15 E C -1.435 175.171 176.600 0.012 0.000 0.882 15 E CA -0.518 55.888 56.400 0.010 0.000 0.758 15 E CB 2.036 31.744 29.700 0.013 0.000 1.195 15 E HN 0.602 nan 8.360 nan 0.000 0.419 16 E N 2.180 122.392 120.200 0.020 0.000 2.249 16 E HA 0.447 4.856 4.350 0.099 0.000 0.280 16 E C -1.050 175.570 176.600 0.033 0.000 1.016 16 E CA -0.550 55.862 56.400 0.021 0.000 0.830 16 E CB 1.157 30.875 29.700 0.030 0.000 1.081 16 E HN 0.101 nan 8.360 nan 0.000 0.395 17 V N 3.595 123.516 119.914 0.012 0.000 2.823 17 V HA 0.339 4.518 4.120 0.099 0.000 0.312 17 V C -0.809 175.268 176.094 -0.028 0.000 1.072 17 V CA -0.829 61.479 62.300 0.014 0.000 0.937 17 V CB 2.048 33.866 31.823 -0.009 0.000 1.013 17 V HN 0.761 nan 8.190 nan 0.000 0.430 18 E N 1.440 121.631 120.200 -0.015 0.000 2.191 18 E HA 0.502 4.911 4.350 0.099 0.000 0.263 18 E C -1.120 175.306 176.600 -0.291 0.000 0.881 18 E CA -0.526 55.773 56.400 -0.168 0.000 0.757 18 E CB 2.090 31.778 29.700 -0.020 0.000 1.147 18 E HN 0.662 nan 8.360 nan 0.000 0.414 19 T N 3.307 117.567 114.554 -0.490 0.000 2.767 19 T HA 0.439 4.848 4.350 0.099 0.000 0.284 19 T C -0.695 173.495 174.700 -0.849 0.000 0.973 19 T CA -0.376 61.428 62.100 -0.494 0.000 0.996 19 T CB 0.172 68.838 68.868 -0.337 0.000 0.927 19 T HN 0.182 nan 8.240 nan 0.000 0.456 20 F N 1.396 120.871 119.950 -0.792 0.000 2.522 20 F HA 0.672 5.256 4.527 0.094 0.000 0.324 20 F C 0.521 175.822 175.800 -0.831 0.000 1.077 20 F CA -1.259 56.217 58.000 -0.873 0.000 0.944 20 F CB 1.296 39.504 39.000 -1.319 0.000 1.175 20 F HN 0.591 nan 8.300 nan 0.000 0.468 21 A N 2.516 125.164 122.820 -0.285 0.000 2.331 21 A HA 0.605 4.984 4.320 0.099 0.000 0.283 21 A C -0.709 176.859 177.584 -0.027 0.000 1.142 21 A CA -0.375 51.572 52.037 -0.150 0.000 0.812 21 A CB -0.013 18.963 19.000 -0.039 0.000 1.074 21 A HN 0.546 nan 8.150 nan 0.000 0.497 22 F N 0.802 120.860 119.950 0.181 0.000 2.490 22 F HA 0.126 4.709 4.527 0.094 0.000 0.336 22 F C 1.432 177.330 175.800 0.162 0.000 1.178 22 F CA 0.694 58.862 58.000 0.281 0.000 1.301 22 F CB 0.593 39.734 39.000 0.235 0.000 1.175 22 F HN 0.588 nan 8.300 nan 0.000 0.593 23 Q N 1.583 121.615 119.800 0.386 0.000 2.361 23 Q HA 0.108 4.507 4.340 0.099 0.000 0.276 23 Q C 0.957 177.053 176.000 0.160 0.000 1.022 23 Q CA 0.333 56.265 55.803 0.216 0.000 0.898 23 Q CB 1.328 30.175 28.738 0.182 0.000 1.246 23 Q HN 0.887 nan 8.270 nan 0.000 0.410 24 A N 4.674 127.558 122.820 0.105 0.000 1.903 24 A HA -0.273 4.106 4.320 0.099 0.000 0.219 24 A C 1.668 179.272 177.584 0.033 0.000 1.191 24 A CA 2.257 54.334 52.037 0.067 0.000 0.638 24 A CB -0.361 18.668 19.000 0.048 0.000 0.823 24 A HN 0.855 nan 8.150 nan 0.000 0.451 25 E N -0.258 119.958 120.200 0.025 0.000 2.152 25 E HA -0.022 4.387 4.350 0.099 0.000 0.192 25 E C 1.830 178.393 176.600 -0.061 0.000 0.983 25 E CA 0.834 57.229 56.400 -0.008 0.000 0.818 25 E CB -0.290 29.414 29.700 0.008 0.000 0.758 25 E HN 0.709 nan 8.360 nan 0.000 0.467 26 I N 0.623 121.151 120.570 -0.069 0.000 2.226 26 I HA -0.296 3.933 4.170 0.099 0.000 0.245 26 I C 2.293 178.215 176.117 -0.324 0.000 1.100 26 I CA 1.077 62.229 61.300 -0.246 0.000 1.374 26 I CB -0.399 37.507 38.000 -0.156 0.000 1.057 26 I HN 0.114 nan 8.210 nan 0.000 0.413 27 A N 0.335 123.068 122.820 -0.145 0.000 1.908 27 A HA -0.266 4.113 4.320 0.099 0.000 0.218 27 A C 2.259 179.762 177.584 -0.135 0.000 1.181 27 A CA 1.647 53.602 52.037 -0.136 0.000 0.627 27 A CB -0.633 18.399 19.000 0.054 0.000 0.818 27 A HN 0.474 nan 8.150 nan 0.000 0.445 28 Q N -1.169 118.579 119.800 -0.088 0.000 2.050 28 Q HA -0.164 4.235 4.340 0.099 0.000 0.202 28 Q C 2.122 178.062 176.000 -0.099 0.000 0.980 28 Q CA 1.468 57.229 55.803 -0.070 0.000 0.840 28 Q CB -0.371 28.339 28.738 -0.046 0.000 0.898 28 Q HN 0.600 nan 8.270 nan 0.000 0.424 29 L N 0.371 121.512 121.223 -0.137 0.000 2.042 29 L HA -0.199 4.200 4.340 0.099 0.000 0.210 29 L C 2.068 178.847 176.870 -0.151 0.000 1.076 29 L CA 1.779 56.538 54.840 -0.135 0.000 0.749 29 L CB -0.296 41.661 42.059 -0.170 0.000 0.893 29 L HN 0.245 nan 8.230 nan 0.000 0.432 30 M N -1.395 118.049 119.600 -0.261 0.000 2.117 30 M HA -0.189 4.350 4.480 0.099 0.000 0.262 30 M C 2.241 178.456 176.300 -0.142 0.000 1.065 30 M CA 1.891 57.032 55.300 -0.266 0.000 1.114 30 M CB -0.369 31.941 32.600 -0.482 0.000 1.361 30 M HN 0.266 nan 8.290 nan 0.000 0.408 31 S N 0.876 116.510 115.700 -0.110 0.000 2.368 31 S HA -0.110 4.419 4.470 0.099 0.000 0.225 31 S C 1.867 176.466 174.600 -0.002 0.000 1.030 31 S CA 1.024 59.196 58.200 -0.046 0.000 0.999 31 S CB -0.446 62.734 63.200 -0.034 0.000 0.844 31 S HN 0.411 nan 8.310 nan 0.000 0.459 32 L N 0.936 122.158 121.223 -0.002 0.000 2.012 32 L HA -0.141 4.258 4.340 0.099 0.000 0.210 32 L C 2.179 179.144 176.870 0.158 0.000 1.073 32 L CA 1.602 56.473 54.840 0.051 0.000 0.748 32 L CB -0.440 41.628 42.059 0.014 0.000 0.891 32 L HN 0.343 nan 8.230 nan 0.000 0.431 33 I N -0.451 120.189 120.570 0.118 0.000 2.315 33 I HA -0.336 3.893 4.170 0.099 0.000 0.248 33 I C 2.352 178.600 176.117 0.219 0.000 1.117 33 I CA 1.316 62.724 61.300 0.180 0.000 1.404 33 I CB -0.072 37.978 38.000 0.084 0.000 1.071 33 I HN 0.214 nan 8.210 nan 0.000 0.419 34 I N 0.561 121.209 120.570 0.128 0.000 2.233 34 I HA -0.210 4.019 4.170 0.099 0.000 0.243 34 I C 1.447 177.625 176.117 0.102 0.000 1.093 34 I CA 1.185 62.554 61.300 0.116 0.000 1.380 34 I CB -0.302 37.740 38.000 0.070 0.000 1.067 34 I HN 0.271 nan 8.210 nan 0.000 0.413 35 N N 0.381 119.127 118.700 0.077 0.000 2.314 35 N HA 0.079 4.878 4.740 0.099 0.000 0.200 35 N C -0.221 175.306 175.510 0.029 0.000 1.135 35 N CA 0.355 53.436 53.050 0.051 0.000 0.835 35 N CB 0.526 39.031 38.487 0.030 0.000 0.989 35 N HN 0.237 nan 8.380 nan 0.000 0.478 36 T N 0.491 115.058 114.554 0.021 0.000 2.863 36 T HA 0.313 4.722 4.350 0.099 0.000 0.285 36 T C -0.658 173.865 174.700 -0.295 0.000 1.009 36 T CA -0.612 61.397 62.100 -0.152 0.000 0.989 36 T CB 1.725 70.448 68.868 -0.241 0.000 1.004 36 T HN 0.025 nan 8.240 nan 0.000 0.455 37 F N 3.412 123.103 119.950 -0.432 0.000 2.410 37 F HA 0.588 5.175 4.527 0.099 0.000 0.348 37 F C -1.439 174.001 175.800 -0.600 0.000 1.106 37 F CA -0.637 57.162 58.000 -0.334 0.000 1.163 37 F CB 0.361 39.261 39.000 -0.167 0.000 1.129 37 F HN 0.474 nan 8.300 nan 0.000 0.516 38 Y N 3.610 123.398 120.300 -0.853 0.000 2.391 38 Y HA 0.228 4.837 4.550 0.098 0.000 0.341 38 Y C 1.055 176.376 175.900 -0.965 0.000 0.965 38 Y CA -0.532 57.184 58.100 -0.641 0.000 1.067 38 Y CB 2.138 40.433 38.460 -0.275 0.000 1.199 38 Y HN 0.627 nan 8.280 nan 0.000 0.450 39 S N 0.121 115.570 115.700 -0.419 0.000 2.470 39 S HA -0.079 4.450 4.470 0.099 0.000 0.225 39 S C 0.791 175.381 174.600 -0.017 0.000 1.006 39 S CA 0.863 58.940 58.200 -0.204 0.000 0.934 39 S CB -0.121 63.143 63.200 0.107 0.000 0.778 39 S HN 0.635 nan 8.310 nan 0.000 0.517 40 N N 1.495 120.210 118.700 0.024 0.000 2.839 40 N HA 0.299 5.098 4.740 0.099 0.000 0.314 40 N C 0.644 176.181 175.510 0.045 0.000 1.449 40 N CA -0.299 52.789 53.050 0.063 0.000 1.050 40 N CB -0.112 38.418 38.487 0.072 0.000 1.364 40 N HN 0.336 nan 8.380 nan 0.000 0.512 41 K N 0.065 120.501 120.400 0.060 0.000 2.218 41 K HA -0.222 4.157 4.320 0.099 0.000 0.205 41 K C 1.346 178.006 176.600 0.099 0.000 1.046 41 K CA 1.452 57.777 56.287 0.064 0.000 0.933 41 K CB 0.097 32.641 32.500 0.074 0.000 0.728 41 K HN 0.620 nan 8.250 nan 0.000 0.454 42 E N 1.539 121.802 120.200 0.106 0.000 2.273 42 E HA -0.212 4.197 4.350 0.099 0.000 0.198 42 E C 1.616 177.997 176.600 -0.366 0.000 1.002 42 E CA 1.330 57.711 56.400 -0.032 0.000 0.828 42 E CB -0.653 29.145 29.700 0.164 0.000 0.747 42 E HN 0.462 nan 8.360 nan 0.000 0.491 43 I N -0.100 120.285 120.570 -0.309 0.000 3.176 43 I HA -0.051 4.178 4.170 0.099 0.000 0.275 43 I C 2.044 177.939 176.117 -0.370 0.000 1.298 43 I CA 0.294 61.315 61.300 -0.464 0.000 1.445 43 I CB -1.153 36.651 38.000 -0.327 0.000 1.075 43 I HN 0.154 nan 8.210 nan 0.000 0.482 44 F N 0.376 120.153 119.950 -0.290 0.000 2.126 44 F HA -0.117 4.467 4.527 0.096 0.000 0.299 44 F C 2.057 177.712 175.800 -0.241 0.000 1.096 44 F CA 1.360 59.196 58.000 -0.272 0.000 1.255 44 F CB -1.128 37.680 39.000 -0.320 0.000 0.997 44 F HN 0.118 nan 8.300 nan 0.000 0.479 45 L N 0.628 120.866 121.223 -1.642 0.000 2.046 45 L HA -0.164 4.235 4.340 0.099 0.000 0.208 45 L C 2.945 179.538 176.870 -0.461 0.000 1.077 45 L CA 1.690 55.906 54.840 -1.040 0.000 0.747 45 L CB -0.516 40.882 42.059 -1.102 0.000 0.896 45 L HN 0.330 nan 8.230 nan 0.000 0.432 46 R N -0.237 120.001 120.500 -0.435 0.000 2.096 46 R HA -0.186 4.213 4.340 0.099 0.000 0.235 46 R C 1.931 178.134 176.300 -0.163 0.000 1.127 46 R CA 1.392 57.349 56.100 -0.237 0.000 0.968 46 R CB -0.023 30.125 30.300 -0.254 0.000 0.861 46 R HN 0.369 nan 8.270 nan 0.000 0.440 47 E N 0.796 120.887 120.200 -0.181 0.000 2.106 47 E HA -0.147 4.263 4.350 0.099 0.000 0.192 47 E C 2.141 178.698 176.600 -0.071 0.000 0.984 47 E CA 0.923 57.259 56.400 -0.106 0.000 0.806 47 E CB -0.159 29.482 29.700 -0.099 0.000 0.750 47 E HN 0.413 nan 8.360 nan 0.000 0.458 48 L N 0.360 121.534 121.223 -0.082 0.000 2.056 48 L HA -0.095 4.305 4.340 0.099 0.000 0.207 48 L C 2.540 179.390 176.870 -0.034 0.000 1.078 48 L CA 0.823 55.641 54.840 -0.036 0.000 0.749 48 L CB -0.348 41.699 42.059 -0.020 0.000 0.901 48 L HN 0.054 nan 8.230 nan 0.000 0.433 49 I N -0.885 119.654 120.570 -0.052 0.000 2.315 49 I HA -0.282 3.947 4.170 0.099 0.000 0.248 49 I C 2.819 178.936 176.117 -0.000 0.000 1.117 49 I CA 1.300 62.587 61.300 -0.021 0.000 1.404 49 I CB -0.210 37.774 38.000 -0.028 0.000 1.071 49 I HN 0.249 nan 8.210 nan 0.000 0.419 50 S N 1.142 116.836 115.700 -0.010 0.000 2.383 50 S HA -0.162 4.367 4.470 0.099 0.000 0.227 50 S C 1.842 176.444 174.600 0.003 0.000 1.026 50 S CA 1.514 59.720 58.200 0.010 0.000 0.981 50 S CB -0.250 62.949 63.200 -0.001 0.000 0.818 50 S HN 0.400 nan 8.310 nan 0.000 0.472 51 N N 1.512 120.202 118.700 -0.016 0.000 2.120 51 N HA -0.004 4.795 4.740 0.099 0.000 0.188 51 N C 1.956 177.443 175.510 -0.037 0.000 1.024 51 N CA 1.487 54.520 53.050 -0.029 0.000 0.852 51 N CB -0.901 37.564 38.487 -0.037 0.000 1.003 51 N HN 0.373 nan 8.380 nan 0.000 0.424 52 S N 0.173 115.853 115.700 -0.034 0.000 2.368 52 S HA -0.114 4.415 4.470 0.099 0.000 0.225 52 S C 2.101 176.654 174.600 -0.079 0.000 1.030 52 S CA 1.157 59.324 58.200 -0.055 0.000 0.999 52 S CB -0.373 62.807 63.200 -0.034 0.000 0.844 52 S HN 0.401 nan 8.310 nan 0.000 0.459 53 S N 1.409 117.102 115.700 -0.011 0.000 2.356 53 S HA -0.170 4.359 4.470 0.099 0.000 0.223 53 S C 1.475 176.105 174.600 0.050 0.000 1.032 53 S CA 1.485 59.723 58.200 0.063 0.000 1.005 53 S CB -0.593 62.714 63.200 0.179 0.000 0.867 53 S HN 0.391 nan 8.310 nan 0.000 0.449 54 D N 1.374 121.794 120.400 0.034 0.000 2.149 54 D HA -0.029 4.670 4.640 0.099 0.000 0.198 54 D C 2.106 178.405 176.300 -0.002 0.000 0.990 54 D CA 1.356 55.375 54.000 0.032 0.000 0.839 54 D CB -0.575 40.229 40.800 0.007 0.000 0.948 54 D HN 0.514 nan 8.370 nan 0.000 0.460 55 A N 0.136 122.924 122.820 -0.054 0.000 1.970 55 A HA -0.008 4.371 4.320 0.099 0.000 0.216 55 A C 2.324 179.835 177.584 -0.121 0.000 1.170 55 A CA 0.478 52.471 52.037 -0.073 0.000 0.645 55 A CB -0.520 18.430 19.000 -0.084 0.000 0.816 55 A HN 0.175 nan 8.150 nan 0.000 0.447 56 L N -0.505 120.576 121.223 -0.237 0.000 2.056 56 L HA -0.166 4.233 4.340 0.099 0.000 0.207 56 L C 2.048 178.794 176.870 -0.207 0.000 1.078 56 L CA 1.266 55.837 54.840 -0.448 0.000 0.749 56 L CB -0.522 40.862 42.059 -1.124 0.000 0.901 56 L HN 0.281 nan 8.230 nan 0.000 0.433 57 D N 0.317 120.733 120.400 0.026 0.000 2.104 57 D HA -0.192 4.507 4.640 0.099 0.000 0.194 57 D C 2.178 178.636 176.300 0.263 0.000 0.994 57 D CA 1.253 55.430 54.000 0.294 0.000 0.830 57 D CB -0.056 40.943 40.800 0.332 0.000 0.959 57 D HN 0.270 nan 8.370 nan 0.000 0.452 58 K N -0.018 120.460 120.400 0.130 0.000 2.032 58 K HA -0.146 4.233 4.320 0.099 0.000 0.209 58 K C 2.151 178.792 176.600 0.068 0.000 1.048 58 K CA 0.620 56.971 56.287 0.107 0.000 0.927 58 K CB -0.152 32.373 32.500 0.042 0.000 0.712 58 K HN 0.100 nan 8.250 nan 0.000 0.441 59 I N 1.410 121.974 120.570 -0.011 0.000 2.353 59 I HA -0.182 4.047 4.170 0.099 0.000 0.248 59 I C 2.359 178.456 176.117 -0.034 0.000 1.119 59 I CA 1.111 62.381 61.300 -0.050 0.000 1.417 59 I CB -0.234 37.700 38.000 -0.109 0.000 1.078 59 I HN 0.025 nan 8.210 nan 0.000 0.421 60 R N -0.605 119.873 120.500 -0.037 0.000 2.103 60 R HA -0.258 4.141 4.340 0.099 0.000 0.234 60 R C 2.404 178.610 176.300 -0.157 0.000 1.132 60 R CA 2.407 58.447 56.100 -0.101 0.000 0.925 60 R CB -0.724 29.516 30.300 -0.099 0.000 0.842 60 R HN 0.346 nan 8.270 nan 0.000 0.430 61 Y N 0.691 121.008 120.300 0.028 0.000 2.165 61 Y HA -0.213 4.396 4.550 0.098 0.000 0.286 61 Y C 2.460 178.363 175.900 0.005 0.000 1.155 61 Y CA 1.908 60.018 58.100 0.017 0.000 1.164 61 Y CB -0.365 38.106 38.460 0.017 0.000 0.978 61 Y HN 0.342 nan 8.280 nan 0.000 0.513 62 E N -0.045 120.238 120.200 0.138 0.000 2.153 62 E HA -0.215 4.194 4.350 0.099 0.000 0.194 62 E C 2.017 178.635 176.600 0.030 0.000 0.988 62 E CA 1.732 58.175 56.400 0.072 0.000 0.811 62 E CB -0.072 29.653 29.700 0.041 0.000 0.746 62 E HN 0.579 nan 8.360 nan 0.000 0.466 63 T N -1.259 113.296 114.554 0.001 0.000 3.023 63 T HA -0.028 4.381 4.350 0.099 0.000 0.266 63 T C 2.050 176.742 174.700 -0.012 0.000 1.093 63 T CA 0.397 62.486 62.100 -0.017 0.000 1.129 63 T CB -0.298 68.546 68.868 -0.039 0.000 0.899 63 T HN 0.140 nan 8.240 nan 0.000 0.491 64 L N 1.885 123.103 121.223 -0.009 0.000 2.079 64 L HA -0.055 4.344 4.340 0.099 0.000 0.210 64 L C 2.916 179.794 176.870 0.014 0.000 1.081 64 L CA 1.856 56.694 54.840 -0.002 0.000 0.752 64 L CB -1.020 41.051 42.059 0.020 0.000 0.896 64 L HN 0.559 nan 8.230 nan 0.000 0.433 65 T N -5.362 109.208 114.554 0.026 0.000 3.105 65 T HA 0.082 4.492 4.350 0.099 0.000 0.253 65 T C 0.273 174.982 174.700 0.015 0.000 1.047 65 T CA -0.250 61.864 62.100 0.024 0.000 0.944 65 T CB 0.210 69.098 68.868 0.034 0.000 1.016 65 T HN 0.086 nan 8.240 nan 0.000 0.544 66 D N 0.870 121.274 120.400 0.008 0.000 3.117 66 D HA 0.245 4.944 4.640 0.099 0.000 0.241 66 D C -2.558 173.738 176.300 -0.007 0.000 1.385 66 D CA -1.382 52.619 54.000 0.003 0.000 0.855 66 D CB 1.448 42.251 40.800 0.006 0.000 1.498 66 D HN -0.077 nan 8.370 nan 0.000 0.584 67 P HA -0.186 nan 4.420 nan 0.000 0.217 67 P C 1.585 178.875 177.300 -0.018 0.000 1.148 67 P CA 1.330 64.421 63.100 -0.015 0.000 0.834 67 P CB 0.211 31.904 31.700 -0.012 0.000 0.783 68 S N -0.753 114.940 115.700 -0.013 0.000 2.419 68 S HA -0.174 4.355 4.470 0.099 0.000 0.235 68 S C 1.833 176.420 174.600 -0.022 0.000 1.019 68 S CA 0.984 59.176 58.200 -0.014 0.000 0.982 68 S CB -0.937 62.259 63.200 -0.008 0.000 0.789 68 S HN 0.023 nan 8.310 nan 0.000 0.490 69 K N 1.461 121.846 120.400 -0.025 0.000 2.286 69 K HA 0.080 4.459 4.320 0.099 0.000 0.203 69 K C 1.638 178.205 176.600 -0.055 0.000 1.045 69 K CA 0.814 57.077 56.287 -0.041 0.000 0.935 69 K CB -0.696 31.779 32.500 -0.042 0.000 0.737 69 K HN 0.517 nan 8.250 nan 0.000 0.460 70 L N 0.758 121.952 121.223 -0.047 0.000 2.611 70 L HA -0.006 4.393 4.340 0.099 0.000 0.229 70 L C 0.838 177.681 176.870 -0.044 0.000 1.137 70 L CA -0.030 54.778 54.840 -0.053 0.000 0.901 70 L CB -0.103 41.926 42.059 -0.050 0.000 1.098 70 L HN -0.047 nan 8.230 nan 0.000 0.456 71 D N 0.097 120.476 120.400 -0.035 0.000 2.263 71 D HA -0.139 4.560 4.640 0.099 0.000 0.208 71 D C 2.081 178.363 176.300 -0.031 0.000 0.971 71 D CA 1.401 55.385 54.000 -0.028 0.000 0.867 71 D CB 0.107 40.895 40.800 -0.020 0.000 0.929 71 D HN 0.314 nan 8.370 nan 0.000 0.492 72 S N -0.664 115.012 115.700 -0.041 0.000 2.701 72 S HA 0.389 4.918 4.470 0.099 0.000 0.220 72 S C 0.912 175.481 174.600 -0.052 0.000 0.954 72 S CA 0.114 58.289 58.200 -0.043 0.000 0.936 72 S CB 0.263 63.432 63.200 -0.050 0.000 0.777 72 S HN 0.258 nan 8.310 nan 0.000 0.518 73 G N 0.515 109.282 108.800 -0.054 0.000 2.542 73 G HA2 0.153 4.172 3.960 0.099 0.000 0.391 73 G HA3 0.153 4.172 3.960 0.099 0.000 0.391 73 G C -0.318 174.534 174.900 -0.080 0.000 1.551 73 G CA -0.825 44.236 45.100 -0.065 0.000 0.946 73 G HN 0.067 nan 8.290 nan 0.000 0.662 74 K N 0.146 120.505 120.400 -0.068 0.000 2.211 74 K HA 0.184 4.563 4.320 0.099 0.000 0.201 74 K C 0.918 177.464 176.600 -0.089 0.000 1.052 74 K CA 0.663 56.911 56.287 -0.065 0.000 0.973 74 K CB 0.096 32.574 32.500 -0.037 0.000 0.766 74 K HN 0.546 nan 8.250 nan 0.000 0.466 75 E N 0.897 121.022 120.200 -0.125 0.000 2.376 75 E HA 0.072 4.481 4.350 0.099 0.000 0.266 75 E C -0.575 175.820 176.600 -0.342 0.000 1.009 75 E CA 0.328 56.613 56.400 -0.193 0.000 0.902 75 E CB 0.371 29.939 29.700 -0.220 0.000 0.972 75 E HN 0.073 nan 8.360 nan 0.000 0.439 76 L N 5.251 126.351 121.223 -0.206 0.000 2.324 76 L HA 0.421 4.821 4.340 0.099 0.000 0.274 76 L C -0.638 176.206 176.870 -0.043 0.000 1.012 76 L CA -0.705 54.024 54.840 -0.185 0.000 0.859 76 L CB -0.086 41.963 42.059 -0.016 0.000 1.224 76 L HN 0.703 nan 8.230 nan 0.000 0.429 77 H N 2.008 121.064 119.070 -0.023 0.000 2.918 77 H HA 0.665 5.278 4.556 0.095 0.000 0.303 77 H C -1.302 174.027 175.328 0.002 0.000 1.380 77 H CA -1.083 54.987 56.048 0.037 0.000 1.134 77 H CB 1.272 31.080 29.762 0.075 0.000 1.842 77 H HN 0.247 nan 8.280 nan 0.000 0.533 78 I N 1.351 122.081 120.570 0.267 0.000 2.498 78 I HA 0.346 4.575 4.170 0.099 0.000 0.290 78 I C -0.939 175.237 176.117 0.099 0.000 1.032 78 I CA -0.877 60.515 61.300 0.153 0.000 1.073 78 I CB 1.727 39.783 38.000 0.093 0.000 1.251 78 I HN 0.432 nan 8.210 nan 0.000 0.426 79 N N 7.100 125.865 118.700 0.108 0.000 2.314 79 N HA 0.623 5.423 4.740 0.099 0.000 0.304 79 N C -1.138 174.460 175.510 0.147 0.000 1.073 79 N CA -0.530 52.622 53.050 0.170 0.000 0.822 79 N CB 2.656 41.251 38.487 0.180 0.000 1.280 79 N HN 0.401 nan 8.380 nan 0.000 0.489 80 L N 2.229 123.564 121.223 0.187 0.000 2.313 80 L HA 0.611 5.011 4.340 0.099 0.000 0.283 80 L C -0.311 176.672 176.870 0.188 0.000 1.013 80 L CA -0.664 54.256 54.840 0.133 0.000 0.816 80 L CB 1.231 43.341 42.059 0.086 0.000 1.236 80 L HN 0.378 nan 8.230 nan 0.000 0.419 81 I N 4.834 125.474 120.570 0.118 0.000 2.563 81 I HA 0.289 4.518 4.170 0.099 0.000 0.276 81 I C -2.332 173.825 176.117 0.066 0.000 1.074 81 I CA -1.540 59.820 61.300 0.100 0.000 1.124 81 I CB 1.621 39.634 38.000 0.021 0.000 1.225 81 I HN 0.328 nan 8.210 nan 0.000 0.482 82 P HA 0.155 nan 4.420 nan 0.000 0.279 82 P C -0.926 176.400 177.300 0.043 0.000 1.239 82 P CA -0.375 62.762 63.100 0.062 0.000 0.789 82 P CB 1.282 33.026 31.700 0.074 0.000 0.933 83 N N 2.592 121.308 118.700 0.026 0.000 2.576 83 N HA 0.109 4.908 4.740 0.099 0.000 0.269 83 N C 0.606 176.128 175.510 0.020 0.000 1.058 83 N CA -0.360 52.701 53.050 0.019 0.000 0.860 83 N CB 0.905 39.394 38.487 0.004 0.000 1.249 83 N HN 0.168 nan 8.380 nan 0.000 0.525 84 K N 1.367 121.782 120.400 0.024 0.000 2.283 84 K HA -0.052 4.327 4.320 0.099 0.000 0.202 84 K C 1.347 177.960 176.600 0.022 0.000 1.048 84 K CA 0.888 57.189 56.287 0.023 0.000 0.948 84 K CB 0.450 32.963 32.500 0.022 0.000 0.742 84 K HN 0.576 nan 8.250 nan 0.000 0.458 85 Q N 0.984 120.797 119.800 0.021 0.000 1.990 85 Q HA -0.161 4.238 4.340 0.099 0.000 0.200 85 Q C 1.574 177.590 176.000 0.027 0.000 0.980 85 Q CA 1.663 57.480 55.803 0.022 0.000 0.832 85 Q CB -0.013 28.738 28.738 0.020 0.000 0.897 85 Q HN 0.423 nan 8.270 nan 0.000 0.427 86 D N -0.819 119.597 120.400 0.027 0.000 2.340 86 D HA -0.061 4.638 4.640 0.099 0.000 0.217 86 D C -0.026 176.299 176.300 0.040 0.000 1.081 86 D CA -0.063 53.961 54.000 0.039 0.000 0.842 86 D CB -0.036 40.790 40.800 0.043 0.000 0.934 86 D HN 0.088 nan 8.370 nan 0.000 0.511 87 R N 0.221 120.737 120.500 0.027 0.000 3.336 87 R HA -0.149 4.250 4.340 0.099 0.000 0.260 87 R C -0.952 175.346 176.300 -0.004 0.000 1.032 87 R CA 1.136 57.250 56.100 0.024 0.000 0.693 87 R CB -2.370 27.954 30.300 0.040 0.000 1.134 87 R HN 0.508 nan 8.270 nan 0.000 0.433 88 T N -1.984 112.548 114.554 -0.037 0.000 2.908 88 T HA 0.648 5.057 4.350 0.099 0.000 0.290 88 T C -0.483 174.186 174.700 -0.052 0.000 1.034 88 T CA -1.136 60.898 62.100 -0.111 0.000 1.010 88 T CB 2.307 71.047 68.868 -0.212 0.000 1.068 88 T HN 0.156 nan 8.240 nan 0.000 0.481 89 L N 1.797 122.988 121.223 -0.053 0.000 2.343 89 L HA 0.676 5.076 4.340 0.099 0.000 0.278 89 L C -0.564 176.300 176.870 -0.009 0.000 0.996 89 L CA -0.077 54.771 54.840 0.013 0.000 0.831 89 L CB 1.687 43.794 42.059 0.079 0.000 1.232 89 L HN 0.935 nan 8.230 nan 0.000 0.413 90 T N 6.082 120.639 114.554 0.004 0.000 2.824 90 T HA 0.695 5.104 4.350 0.099 0.000 0.280 90 T C -0.580 174.138 174.700 0.030 0.000 0.995 90 T CA -0.066 62.034 62.100 0.000 0.000 1.009 90 T CB 1.052 69.910 68.868 -0.016 0.000 0.955 90 T HN 0.352 nan 8.240 nan 0.000 0.452 91 I N 3.195 123.783 120.570 0.029 0.000 2.410 91 I HA 0.448 4.677 4.170 0.099 0.000 0.286 91 I C -0.473 175.661 176.117 0.028 0.000 1.009 91 I CA -0.645 60.676 61.300 0.036 0.000 1.111 91 I CB 1.678 39.697 38.000 0.033 0.000 1.262 91 I HN 0.309 nan 8.210 nan 0.000 0.443 92 V N 5.210 125.145 119.914 0.036 0.000 2.604 92 V HA 0.688 4.867 4.120 0.099 0.000 0.305 92 V C -0.819 175.308 176.094 0.055 0.000 1.043 92 V CA -0.573 61.747 62.300 0.033 0.000 0.888 92 V CB 2.072 33.910 31.823 0.024 0.000 0.995 92 V HN 0.880 nan 8.190 nan 0.000 0.429 93 D N 0.812 121.230 120.400 0.030 0.000 2.547 93 D HA 0.485 5.184 4.640 0.099 0.000 0.231 93 D C 0.105 176.389 176.300 -0.026 0.000 1.099 93 D CA -0.460 53.551 54.000 0.019 0.000 0.901 93 D CB 1.914 42.692 40.800 -0.038 0.000 1.478 93 D HN 0.493 nan 8.370 nan 0.000 0.471 94 T N -1.461 113.039 114.554 -0.091 0.000 3.260 94 T HA 0.508 4.917 4.350 0.099 0.000 0.254 94 T C 0.985 175.578 174.700 -0.178 0.000 0.951 94 T CA -0.535 61.472 62.100 -0.154 0.000 0.918 94 T CB -0.347 68.354 68.868 -0.279 0.000 1.098 94 T HN 0.555 nan 8.240 nan 0.000 0.563 95 G N 0.906 109.611 108.800 -0.160 0.000 2.529 95 G HA2 0.392 4.411 3.960 0.099 0.000 0.277 95 G HA3 0.392 4.411 3.960 0.099 0.000 0.277 95 G C 0.830 175.644 174.900 -0.142 0.000 1.383 95 G CA -0.715 44.283 45.100 -0.171 0.000 1.050 95 G HN 0.449 nan 8.290 nan 0.000 0.526 96 I N -0.280 120.214 120.570 -0.127 0.000 2.756 96 I HA 0.170 4.399 4.170 0.099 0.000 0.262 96 I C 1.414 177.434 176.117 -0.162 0.000 1.225 96 I CA 1.510 62.715 61.300 -0.158 0.000 1.472 96 I CB -0.538 37.397 38.000 -0.108 0.000 1.094 96 I HN 0.986 nan 8.210 nan 0.000 0.454 97 G N 0.870 109.636 108.800 -0.057 0.000 2.725 97 G HA2 -0.243 3.776 3.960 0.099 0.000 0.220 97 G HA3 -0.243 3.776 3.960 0.099 0.000 0.220 97 G C -0.507 174.483 174.900 0.150 0.000 1.357 97 G CA -0.172 44.941 45.100 0.021 0.000 0.866 97 G HN 0.232 nan 8.290 nan 0.000 0.548 98 M N 0.791 120.476 119.600 0.142 0.000 2.378 98 M HA 0.467 5.006 4.480 0.099 0.000 0.289 98 M C 0.684 177.000 176.300 0.027 0.000 1.136 98 M CA -0.352 54.989 55.300 0.069 0.000 0.917 98 M CB 2.636 35.200 32.600 -0.060 0.000 1.669 98 M HN 1.113 nan 8.290 nan 0.000 0.461 99 T N -1.830 112.635 114.554 -0.149 0.000 2.754 99 T HA 0.272 4.681 4.350 0.099 0.000 0.286 99 T C 0.972 175.539 174.700 -0.222 0.000 0.997 99 T CA -0.554 61.452 62.100 -0.157 0.000 0.982 99 T CB 1.293 70.002 68.868 -0.264 0.000 1.027 99 T HN 0.825 nan 8.240 nan 0.000 0.529 100 K N 0.246 120.412 120.400 -0.390 0.000 2.009 100 K HA -0.142 4.237 4.320 0.099 0.000 0.210 100 K C 2.498 178.889 176.600 -0.348 0.000 1.049 100 K CA 1.440 57.323 56.287 -0.672 0.000 0.929 100 K CB -0.943 30.966 32.500 -0.985 0.000 0.714 100 K HN 0.718 nan 8.250 nan 0.000 0.440 101 A N 1.520 124.192 122.820 -0.247 0.000 1.933 101 A HA -0.204 4.175 4.320 0.099 0.000 0.218 101 A C 1.690 179.171 177.584 -0.171 0.000 1.175 101 A CA 2.058 53.988 52.037 -0.178 0.000 0.628 101 A CB -0.597 18.326 19.000 -0.129 0.000 0.814 101 A HN 0.423 nan 8.150 nan 0.000 0.444 102 D N -0.023 120.269 120.400 -0.180 0.000 2.104 102 D HA -0.136 4.563 4.640 0.099 0.000 0.194 102 D C 1.962 178.149 176.300 -0.187 0.000 0.994 102 D CA 0.915 54.816 54.000 -0.164 0.000 0.830 102 D CB -0.402 40.303 40.800 -0.158 0.000 0.959 102 D HN 0.426 nan 8.370 nan 0.000 0.452 103 L N 0.484 121.585 121.223 -0.203 0.000 1.956 103 L HA -0.212 4.188 4.340 0.099 0.000 0.216 103 L C 2.558 179.301 176.870 -0.213 0.000 1.073 103 L CA 1.123 55.827 54.840 -0.226 0.000 0.762 103 L CB -0.355 41.617 42.059 -0.145 0.000 0.889 103 L HN 0.037 nan 8.230 nan 0.000 0.433 104 I N -0.117 120.351 120.570 -0.170 0.000 2.208 104 I HA -0.349 3.880 4.170 0.099 0.000 0.245 104 I C 2.203 178.260 176.117 -0.100 0.000 1.097 104 I CA 1.340 62.541 61.300 -0.165 0.000 1.363 104 I CB -0.476 37.279 38.000 -0.409 0.000 1.051 104 I HN 0.403 nan 8.210 nan 0.000 0.413 105 N N 0.785 119.418 118.700 -0.113 0.000 2.171 105 N HA -0.105 4.694 4.740 0.099 0.000 0.184 105 N C 1.540 177.011 175.510 -0.064 0.000 1.021 105 N CA 1.114 54.128 53.050 -0.060 0.000 0.854 105 N CB -0.530 37.921 38.487 -0.061 0.000 0.994 105 N HN 0.390 nan 8.380 nan 0.000 0.426 106 N N 0.582 119.198 118.700 -0.140 0.000 2.331 106 N HA -0.043 4.756 4.740 0.099 0.000 0.180 106 N C 0.272 175.637 175.510 -0.241 0.000 1.019 106 N CA 0.455 53.398 53.050 -0.178 0.000 0.881 106 N CB 0.058 38.395 38.487 -0.249 0.000 0.972 106 N HN 0.110 nan 8.380 nan 0.000 0.435 107 L N -0.142 120.883 121.223 -0.331 0.000 3.084 107 L HA 0.404 4.803 4.340 0.099 0.000 0.238 107 L C 1.209 178.086 176.870 0.013 0.000 1.327 107 L CA -0.198 54.378 54.840 -0.439 0.000 1.094 107 L CB 0.187 41.530 42.059 -1.193 0.000 1.477 107 L HN 0.239 nan 8.230 nan 0.000 0.514 108 G N -1.149 107.829 108.800 0.297 0.000 3.514 108 G HA2 -0.259 3.760 3.960 0.099 0.000 0.197 108 G HA3 -0.259 3.760 3.960 0.099 0.000 0.197 108 G C 1.018 176.263 174.900 0.574 0.000 1.098 108 G CA 0.323 45.829 45.100 0.677 0.000 0.884 108 G HN 0.268 nan 8.290 nan 0.000 0.433 109 T N -0.445 114.351 114.554 0.403 0.000 3.067 109 T HA 0.433 4.842 4.350 0.099 0.000 0.261 109 T C 0.939 175.749 174.700 0.183 0.000 1.110 109 T CA 0.590 62.857 62.100 0.278 0.000 1.113 109 T CB 0.316 69.291 68.868 0.178 0.000 0.917 109 T HN 0.237 nan 8.240 nan 0.000 0.499 110 I N 2.173 122.835 120.570 0.153 0.000 2.412 110 I HA 0.607 4.836 4.170 0.099 0.000 0.296 110 I C 0.694 176.877 176.117 0.110 0.000 0.987 110 I CA -1.862 59.501 61.300 0.105 0.000 1.180 110 I CB 0.695 38.732 38.000 0.063 0.000 1.340 110 I HN 0.220 nan 8.210 nan 0.000 0.455 111 A N 7.533 130.406 122.820 0.089 0.000 2.462 111 A HA 0.321 4.700 4.320 0.099 0.000 0.243 111 A C 0.206 177.834 177.584 0.075 0.000 1.076 111 A CA -0.190 51.896 52.037 0.081 0.000 0.773 111 A CB 0.186 19.226 19.000 0.066 0.000 1.010 111 A HN 0.590 nan 8.150 nan 0.000 0.493 112 K N 1.532 121.981 120.400 0.081 0.000 2.207 112 K HA 0.295 4.674 4.320 0.099 0.000 0.255 112 K C 1.035 177.685 176.600 0.083 0.000 0.941 112 K CA 0.061 56.398 56.287 0.083 0.000 0.825 112 K CB 1.741 34.304 32.500 0.106 0.000 1.119 112 K HN 0.793 nan 8.250 nan 0.000 0.430 113 S N 0.335 116.080 115.700 0.075 0.000 2.522 113 S HA -0.051 4.478 4.470 0.099 0.000 0.227 113 S C 1.567 176.239 174.600 0.119 0.000 0.986 113 S CA 0.783 59.029 58.200 0.078 0.000 0.929 113 S CB -0.039 63.193 63.200 0.053 0.000 0.769 113 S HN 0.736 nan 8.310 nan 0.000 0.529 114 G N 1.385 110.278 108.800 0.155 0.000 2.551 114 G HA2 0.019 4.038 3.960 0.099 0.000 0.216 114 G HA3 0.019 4.038 3.960 0.099 0.000 0.216 114 G C 1.299 176.399 174.900 0.333 0.000 1.137 114 G CA 0.829 46.104 45.100 0.291 0.000 0.798 114 G HN 0.526 nan 8.290 nan 0.000 0.536 115 T N 1.546 116.220 114.554 0.199 0.000 2.597 115 T HA -0.208 4.201 4.350 0.099 0.000 0.267 115 T C 2.252 177.022 174.700 0.116 0.000 1.053 115 T CA 1.677 63.866 62.100 0.148 0.000 1.165 115 T CB -0.223 68.686 68.868 0.069 0.000 0.863 115 T HN 0.311 nan 8.240 nan 0.000 0.427 116 K N 1.173 121.629 120.400 0.094 0.000 2.009 116 K HA -0.041 4.338 4.320 0.099 0.000 0.210 116 K C 2.758 179.391 176.600 0.055 0.000 1.049 116 K CA 1.356 57.676 56.287 0.055 0.000 0.929 116 K CB -0.453 32.081 32.500 0.057 0.000 0.714 116 K HN 0.337 nan 8.250 nan 0.000 0.440 117 A N 0.856 123.765 122.820 0.148 0.000 1.933 117 A HA -0.185 4.194 4.320 0.099 0.000 0.218 117 A C 1.992 179.583 177.584 0.012 0.000 1.175 117 A CA 1.253 53.410 52.037 0.200 0.000 0.628 117 A CB -0.603 18.668 19.000 0.452 0.000 0.814 117 A HN 0.344 nan 8.150 nan 0.000 0.444 118 F N 0.276 120.042 119.950 -0.306 0.000 2.128 118 F HA -0.075 4.511 4.527 0.098 0.000 0.295 118 F C 2.325 177.884 175.800 -0.403 0.000 1.100 118 F CA 1.640 59.141 58.000 -0.833 0.000 1.260 118 F CB -0.433 38.106 39.000 -0.768 0.000 1.009 118 F HN 0.132 nan 8.300 nan 0.000 0.476 119 M N -0.069 119.323 119.600 -0.348 0.000 2.108 119 M HA -0.252 4.287 4.480 0.099 0.000 0.261 119 M C 2.259 178.381 176.300 -0.296 0.000 1.066 119 M CA 2.222 57.315 55.300 -0.346 0.000 1.107 119 M CB -0.855 31.654 32.600 -0.152 0.000 1.356 119 M HN 0.282 nan 8.290 nan 0.000 0.406 120 E N 0.681 120.766 120.200 -0.192 0.000 2.077 120 E HA -0.191 4.219 4.350 0.099 0.000 0.193 120 E C 1.970 178.472 176.600 -0.164 0.000 0.989 120 E CA 1.388 57.712 56.400 -0.127 0.000 0.800 120 E CB 0.009 29.678 29.700 -0.051 0.000 0.746 120 E HN 0.470 nan 8.360 nan 0.000 0.452 121 A N 1.055 123.729 122.820 -0.242 0.000 1.933 121 A HA -0.136 4.243 4.320 0.099 0.000 0.218 121 A C 2.208 179.626 177.584 -0.277 0.000 1.175 121 A CA 1.093 52.998 52.037 -0.220 0.000 0.628 121 A CB -0.572 18.288 19.000 -0.233 0.000 0.814 121 A HN 0.329 nan 8.150 nan 0.000 0.444 122 L N -0.604 120.329 121.223 -0.483 0.000 2.056 122 L HA -0.196 4.203 4.340 0.099 0.000 0.207 122 L C 2.781 179.570 176.870 -0.135 0.000 1.078 122 L CA 1.053 55.684 54.840 -0.347 0.000 0.749 122 L CB -0.639 41.121 42.059 -0.497 0.000 0.901 122 L HN 0.436 nan 8.230 nan 0.000 0.433 123 Q N 0.122 119.836 119.800 -0.143 0.000 2.181 123 Q HA -0.169 4.230 4.340 0.099 0.000 0.205 123 Q C 2.073 178.044 176.000 -0.049 0.000 0.980 123 Q CA 1.652 57.410 55.803 -0.074 0.000 0.862 123 Q CB -0.378 28.318 28.738 -0.071 0.000 0.905 123 Q HN 0.514 nan 8.270 nan 0.000 0.429 124 A N -0.197 122.588 122.820 -0.057 0.000 2.278 124 A HA 0.394 4.773 4.320 0.099 0.000 0.212 124 A C 1.424 179.003 177.584 -0.010 0.000 1.213 124 A CA 0.793 52.814 52.037 -0.027 0.000 0.840 124 A CB -0.176 18.811 19.000 -0.021 0.000 0.866 124 A HN 0.430 nan 8.150 nan 0.000 0.489 125 G N -1.777 107.018 108.800 -0.008 0.000 2.157 125 G HA2 0.070 4.090 3.960 0.099 0.000 0.248 125 G HA3 0.070 4.090 3.960 0.099 0.000 0.248 125 G C 0.528 175.450 174.900 0.036 0.000 0.979 125 G CA 0.294 45.410 45.100 0.025 0.000 0.650 125 G HN 1.596 nan 8.290 nan 0.000 0.529 126 A N -0.261 122.562 122.820 0.005 0.000 2.448 126 A HA 0.490 4.869 4.320 0.099 0.000 0.239 126 A C 0.470 178.087 177.584 0.055 0.000 1.080 126 A CA 0.876 52.932 52.037 0.031 0.000 0.779 126 A CB 0.164 19.172 19.000 0.014 0.000 1.026 126 A HN 0.636 nan 8.150 nan 0.000 0.499 127 D N -0.126 120.328 120.400 0.090 0.000 2.382 127 D HA 0.168 4.867 4.640 0.099 0.000 0.245 127 D C 1.053 177.416 176.300 0.104 0.000 1.120 127 D CA -0.141 53.919 54.000 0.100 0.000 0.890 127 D CB 0.463 41.322 40.800 0.099 0.000 1.201 127 D HN 0.355 nan 8.370 nan 0.000 0.433 128 I N 2.696 123.295 120.570 0.050 0.000 2.700 128 I HA -0.155 4.074 4.170 0.099 0.000 0.261 128 I C 1.907 178.060 176.117 0.061 0.000 1.219 128 I CA 1.118 62.424 61.300 0.010 0.000 1.463 128 I CB -0.416 37.436 38.000 -0.248 0.000 1.092 128 I HN 0.415 nan 8.210 nan 0.000 0.452 129 S N -0.109 115.621 115.700 0.050 0.000 2.419 129 S HA -0.158 4.371 4.470 0.099 0.000 0.233 129 S C 1.977 176.606 174.600 0.049 0.000 1.016 129 S CA 1.179 59.393 58.200 0.023 0.000 0.974 129 S CB -0.210 63.019 63.200 0.048 0.000 0.786 129 S HN 0.416 nan 8.310 nan 0.000 0.492 130 M N 0.905 120.589 119.600 0.140 0.000 2.374 130 M HA 0.047 4.586 4.480 0.099 0.000 0.264 130 M C 1.986 178.336 176.300 0.084 0.000 1.067 130 M CA 0.684 56.121 55.300 0.228 0.000 1.103 130 M CB -1.391 31.479 32.600 0.451 0.000 1.402 130 M HN 0.441 nan 8.290 nan 0.000 0.444 131 I N 0.458 120.856 120.570 -0.287 0.000 2.300 131 I HA -0.274 3.955 4.170 0.099 0.000 0.252 131 I C 2.109 178.001 176.117 -0.375 0.000 1.119 131 I CA 1.657 62.413 61.300 -0.906 0.000 1.384 131 I CB -0.297 37.281 38.000 -0.703 0.000 1.062 131 I HN 0.321 nan 8.210 nan 0.000 0.426 132 G N -0.578 108.130 108.800 -0.153 0.000 2.422 132 G HA2 -0.210 3.809 3.960 0.099 0.000 0.218 132 G HA3 -0.210 3.809 3.960 0.099 0.000 0.218 132 G C 1.450 176.326 174.900 -0.040 0.000 1.140 132 G CA 0.144 45.196 45.100 -0.080 0.000 0.775 132 G HN 0.405 nan 8.290 nan 0.000 0.545 133 Q N -0.473 119.326 119.800 -0.001 0.000 2.364 133 Q HA 0.007 4.406 4.340 0.099 0.000 0.207 133 Q C 1.256 177.144 176.000 -0.187 0.000 0.970 133 Q CA 0.618 56.378 55.803 -0.071 0.000 0.888 133 Q CB -0.094 28.602 28.738 -0.071 0.000 0.951 133 Q HN 0.619 nan 8.270 nan 0.000 0.469 134 F N -0.718 119.137 119.950 -0.159 0.000 2.664 134 F HA 0.263 4.849 4.527 0.098 0.000 0.303 134 F C 1.472 177.221 175.800 -0.085 0.000 1.092 134 F CA 0.382 58.317 58.000 -0.109 0.000 1.305 134 F CB 0.448 39.370 39.000 -0.131 0.000 1.054 134 F HN 0.094 nan 8.300 nan 0.000 0.565 135 G N 0.620 109.444 108.800 0.039 0.000 2.155 135 G HA2 -0.283 3.736 3.960 0.099 0.000 0.257 135 G HA3 -0.283 3.736 3.960 0.099 0.000 0.257 135 G C 0.600 175.541 174.900 0.069 0.000 0.983 135 G CA 0.579 45.700 45.100 0.034 0.000 0.676 135 G HN 0.647 nan 8.290 nan 0.000 0.528 136 V N -2.660 117.290 119.914 0.060 0.000 2.991 136 V HA 0.706 4.885 4.120 0.099 0.000 0.355 136 V C 1.874 178.049 176.094 0.135 0.000 1.384 136 V CA 0.889 63.300 62.300 0.185 0.000 1.171 136 V CB 0.009 31.956 31.823 0.208 0.000 1.190 136 V HN 0.818 nan 8.190 nan 0.000 0.540 137 G N 0.978 109.782 108.800 0.005 0.000 2.475 137 G HA2 -0.324 3.695 3.960 0.099 0.000 0.220 137 G HA3 -0.324 3.695 3.960 0.099 0.000 0.220 137 G C 1.141 176.027 174.900 -0.024 0.000 1.125 137 G CA 1.399 46.474 45.100 -0.042 0.000 0.755 137 G HN 0.660 nan 8.290 nan 0.000 0.565 138 F N 0.896 120.730 119.950 -0.194 0.000 2.192 138 F HA -0.128 4.451 4.527 0.087 0.000 0.301 138 F C 2.094 177.706 175.800 -0.314 0.000 1.079 138 F CA 1.011 58.811 58.000 -0.333 0.000 1.303 138 F CB -0.192 38.461 39.000 -0.578 0.000 1.024 138 F HN 0.236 nan 8.300 nan 0.000 0.494 139 Y N 0.360 120.632 120.300 -0.046 0.000 2.616 139 Y HA -0.063 4.548 4.550 0.102 0.000 0.296 139 Y C 2.721 178.569 175.900 -0.086 0.000 1.154 139 Y CA 0.774 58.829 58.100 -0.076 0.000 1.325 139 Y CB -1.081 37.411 38.460 0.055 0.000 1.007 139 Y HN 0.211 nan 8.280 nan 0.000 0.542 140 S N -0.417 115.256 115.700 -0.044 0.000 2.474 140 S HA -0.171 4.358 4.470 0.099 0.000 0.235 140 S C 2.255 176.775 174.600 -0.133 0.000 0.997 140 S CA 0.593 58.761 58.200 -0.053 0.000 0.949 140 S CB -0.559 62.608 63.200 -0.055 0.000 0.766 140 S HN 0.387 nan 8.310 nan 0.000 0.517 141 A N 0.871 123.497 122.820 -0.323 0.000 1.986 141 A HA -0.063 4.316 4.320 0.099 0.000 0.220 141 A C 1.752 179.011 177.584 -0.540 0.000 1.171 141 A CA 1.315 53.049 52.037 -0.505 0.000 0.640 141 A CB -1.105 17.421 19.000 -0.790 0.000 0.811 141 A HN 0.657 nan 8.150 nan 0.000 0.451 142 Y N -0.283 119.897 120.300 -0.200 0.000 2.578 142 Y HA 0.109 4.720 4.550 0.101 0.000 0.297 142 Y C 1.783 177.632 175.900 -0.085 0.000 1.176 142 Y CA 0.396 58.434 58.100 -0.103 0.000 1.315 142 Y CB -0.325 38.120 38.460 -0.026 0.000 1.031 142 Y HN 0.218 nan 8.280 nan 0.000 0.524 143 L N -0.840 120.353 121.223 -0.049 0.000 2.217 143 L HA -0.104 4.295 4.340 0.099 0.000 0.211 143 L C 1.825 178.624 176.870 -0.119 0.000 1.107 143 L CA 1.026 55.842 54.840 -0.039 0.000 0.783 143 L CB -0.193 41.833 42.059 -0.056 0.000 0.919 143 L HN 0.271 nan 8.230 nan 0.000 0.442 144 V N -5.375 114.359 119.914 -0.300 0.000 3.548 144 V HA 0.507 4.686 4.120 0.099 0.000 0.279 144 V C 0.629 176.571 176.094 -0.254 0.000 1.446 144 V CA -0.019 62.085 62.300 -0.327 0.000 1.023 144 V CB 0.118 31.502 31.823 -0.731 0.000 0.820 144 V HN 0.073 nan 8.190 nan 0.000 0.438 145 A N 1.425 124.079 122.820 -0.277 0.000 2.337 145 A HA 0.713 5.092 4.320 0.099 0.000 0.329 145 A C 0.842 178.399 177.584 -0.045 0.000 1.146 145 A CA 0.104 52.027 52.037 -0.191 0.000 0.800 145 A CB 1.219 20.033 19.000 -0.310 0.000 1.220 145 A HN 0.503 nan 8.150 nan 0.000 0.472 146 E N 1.210 121.440 120.200 0.050 0.000 2.318 146 E HA 0.093 4.502 4.350 0.099 0.000 0.193 146 E C 0.387 177.107 176.600 0.200 0.000 0.998 146 E CA 0.539 57.020 56.400 0.136 0.000 0.859 146 E CB 0.210 29.970 29.700 0.100 0.000 0.812 146 E HN 0.491 nan 8.360 nan 0.000 0.492 147 K N 0.539 121.032 120.400 0.154 0.000 2.527 147 K HA 0.432 4.812 4.320 0.099 0.000 0.260 147 K C -1.947 174.789 176.600 0.227 0.000 0.937 147 K CA -0.730 55.680 56.287 0.206 0.000 0.826 147 K CB 2.754 35.264 32.500 0.017 0.000 1.359 147 K HN -0.046 nan 8.250 nan 0.000 0.434 148 V N 2.181 122.276 119.914 0.303 0.000 2.638 148 V HA 0.463 4.642 4.120 0.099 0.000 0.306 148 V C -0.926 175.490 176.094 0.536 0.000 1.052 148 V CA -0.686 61.803 62.300 0.315 0.000 0.885 148 V CB 2.095 33.968 31.823 0.084 0.000 0.999 148 V HN 0.893 nan 8.190 nan 0.000 0.424 149 T N 3.814 118.644 114.554 0.460 0.000 2.792 149 T HA 0.621 5.031 4.350 0.099 0.000 0.280 149 T C -0.586 174.337 174.700 0.371 0.000 0.990 149 T CA -0.445 61.931 62.100 0.460 0.000 0.960 149 T CB 1.709 70.804 68.868 0.379 0.000 0.939 149 T HN 0.344 nan 8.240 nan 0.000 0.439 150 V N 4.775 124.942 119.914 0.422 0.000 2.378 150 V HA 0.506 4.686 4.120 0.099 0.000 0.288 150 V C -0.405 175.803 176.094 0.189 0.000 1.016 150 V CA -0.731 61.685 62.300 0.192 0.000 0.840 150 V CB 1.219 33.001 31.823 -0.069 0.000 0.994 150 V HN 0.788 nan 8.190 nan 0.000 0.431 151 I N 4.083 124.729 120.570 0.125 0.000 2.404 151 I HA 0.647 4.877 4.170 0.099 0.000 0.293 151 I C 0.120 176.284 176.117 0.079 0.000 0.992 151 I CA 0.147 61.520 61.300 0.120 0.000 1.149 151 I CB 2.171 40.232 38.000 0.101 0.000 1.315 151 I HN 0.626 nan 8.210 nan 0.000 0.446 152 T N 4.669 119.284 114.554 0.102 0.000 2.894 152 T HA 0.609 5.018 4.350 0.099 0.000 0.309 152 T C -1.491 173.276 174.700 0.112 0.000 1.208 152 T CA -0.717 61.428 62.100 0.075 0.000 1.016 152 T CB 1.309 70.202 68.868 0.041 0.000 1.192 152 T HN 0.460 nan 8.240 nan 0.000 0.491 153 K N 2.281 122.730 120.400 0.083 0.000 2.565 153 K HA 0.519 4.898 4.320 0.099 0.000 0.249 153 K C -1.753 174.903 176.600 0.094 0.000 0.958 153 K CA -0.616 55.728 56.287 0.095 0.000 0.806 153 K CB 1.000 33.526 32.500 0.044 0.000 1.194 153 K HN 0.756 nan 8.250 nan 0.000 0.434 154 H N 2.821 121.914 119.070 0.038 0.000 2.472 154 H HA 0.411 5.024 4.556 0.096 0.000 0.338 154 H C 0.587 175.926 175.328 0.019 0.000 1.133 154 H CA -0.436 55.623 56.048 0.018 0.000 1.216 154 H CB 1.258 31.033 29.762 0.021 0.000 1.497 154 H HN 0.674 nan 8.280 nan 0.000 0.500 155 N N 2.241 120.861 118.700 -0.132 0.000 2.192 155 N HA -0.154 4.645 4.740 0.099 0.000 0.188 155 N C 0.047 175.651 175.510 0.157 0.000 1.013 155 N CA 1.205 54.256 53.050 0.002 0.000 0.863 155 N CB 0.083 38.527 38.487 -0.071 0.000 0.990 155 N HN 0.672 nan 8.380 nan 0.000 0.430 156 D N 0.058 120.701 120.400 0.406 0.000 2.336 156 D HA 0.096 4.795 4.640 0.099 0.000 0.228 156 D C -0.109 176.276 176.300 0.143 0.000 1.120 156 D CA 0.383 54.518 54.000 0.225 0.000 0.839 156 D CB 0.314 41.208 40.800 0.157 0.000 0.932 156 D HN 0.175 nan 8.370 nan 0.000 0.509 157 D N -0.414 120.087 120.400 0.168 0.000 2.713 157 D HA 0.131 4.830 4.640 0.099 0.000 0.306 157 D C -0.651 175.740 176.300 0.151 0.000 1.299 157 D CA -0.478 53.622 54.000 0.166 0.000 0.823 157 D CB 1.163 42.078 40.800 0.192 0.000 1.353 157 D HN -0.234 nan 8.370 nan 0.000 0.447 158 E N -0.042 120.238 120.200 0.134 0.000 2.351 158 E HA 0.231 4.640 4.350 0.099 0.000 0.255 158 E C -0.254 176.310 176.600 -0.060 0.000 1.188 158 E CA -0.465 55.903 56.400 -0.053 0.000 0.940 158 E CB 0.739 30.272 29.700 -0.280 0.000 1.094 158 E HN 0.212 nan 8.360 nan 0.000 0.474 159 Q N 1.023 120.733 119.800 -0.151 0.000 2.288 159 Q HA 0.168 4.567 4.340 0.099 0.000 0.258 159 Q C -1.644 174.250 176.000 -0.177 0.000 0.957 159 Q CA 0.033 55.802 55.803 -0.056 0.000 0.919 159 Q CB 0.403 29.118 28.738 -0.037 0.000 1.185 159 Q HN 0.383 nan 8.270 nan 0.000 0.408 160 Y N 1.033 121.371 120.300 0.063 0.000 2.562 160 Y HA 0.719 5.325 4.550 0.094 0.000 0.343 160 Y C -0.320 175.646 175.900 0.111 0.000 1.025 160 Y CA -0.978 57.173 58.100 0.086 0.000 1.082 160 Y CB 2.281 40.797 38.460 0.093 0.000 1.264 160 Y HN 0.678 nan 8.280 nan 0.000 0.478 161 A N 1.466 124.481 122.820 0.325 0.000 2.343 161 A HA 0.546 4.925 4.320 0.099 0.000 0.316 161 A C -2.021 175.778 177.584 0.358 0.000 1.104 161 A CA -0.553 51.654 52.037 0.283 0.000 0.768 161 A CB 0.478 19.600 19.000 0.204 0.000 1.213 161 A HN 0.842 nan 8.150 nan 0.000 0.456 162 W N 1.963 123.348 121.300 0.142 0.000 2.606 162 W HA 0.677 5.381 4.660 0.074 0.000 0.332 162 W C -0.321 176.305 176.519 0.178 0.000 1.052 162 W CA -0.180 57.252 57.345 0.144 0.000 1.223 162 W CB 1.079 30.545 29.460 0.010 0.000 1.383 162 W HN 0.773 nan 8.180 nan 0.000 0.524 163 E N 3.689 123.848 120.200 -0.068 0.000 2.352 163 E HA 0.491 4.900 4.350 0.099 0.000 0.280 163 E C -1.806 174.534 176.600 -0.434 0.000 0.930 163 E CA -0.648 55.727 56.400 -0.042 0.000 0.765 163 E CB 2.176 31.927 29.700 0.085 0.000 1.219 163 E HN 0.255 nan 8.360 nan 0.000 0.434 164 S N 1.494 117.116 115.700 -0.130 0.000 2.543 164 S HA 0.326 4.855 4.470 0.099 0.000 0.273 164 S C -0.777 174.024 174.600 0.335 0.000 1.152 164 S CA -0.505 57.726 58.200 0.052 0.000 0.910 164 S CB 1.668 64.938 63.200 0.116 0.000 1.105 164 S HN 0.351 nan 8.310 nan 0.000 0.465 165 S N 2.654 118.493 115.700 0.230 0.000 2.572 165 S HA 0.635 5.164 4.470 0.099 0.000 0.228 165 S C 0.796 175.507 174.600 0.184 0.000 0.963 165 S CA 0.353 58.701 58.200 0.246 0.000 0.939 165 S CB -0.211 63.063 63.200 0.123 0.000 0.804 165 S HN 1.588 nan 8.310 nan 0.000 0.480 166 A N 0.857 123.765 122.820 0.148 0.000 5.654 166 A HA 0.215 4.594 4.320 0.099 0.000 0.254 166 A C 1.237 178.890 177.584 0.114 0.000 2.251 166 A CA 0.177 52.221 52.037 0.011 0.000 0.710 166 A CB -1.816 17.059 19.000 -0.208 0.000 1.019 166 A HN 1.703 nan 8.150 nan 0.000 0.342 167 G N -1.851 106.981 108.800 0.053 0.000 2.153 167 G HA2 0.373 4.392 3.960 0.099 0.000 0.252 167 G HA3 0.373 4.392 3.960 0.099 0.000 0.252 167 G C 1.400 176.370 174.900 0.116 0.000 0.994 167 G CA 1.025 46.167 45.100 0.070 0.000 0.698 167 G HN 3.190 nan 8.290 nan 0.000 0.521 168 G N -2.127 106.802 108.800 0.214 0.000 2.195 168 G HA2 0.183 4.202 3.960 0.099 0.000 0.246 168 G HA3 0.183 4.202 3.960 0.099 0.000 0.246 168 G C 0.673 175.785 174.900 0.352 0.000 0.984 168 G CA 1.478 46.759 45.100 0.302 0.000 0.633 168 G HN 2.635 nan 8.290 nan 0.000 0.525 169 S N -0.762 115.082 115.700 0.239 0.000 2.671 169 S HA 0.920 5.449 4.470 0.099 0.000 0.277 169 S C -0.754 173.717 174.600 -0.216 0.000 1.165 169 S CA -0.241 57.874 58.200 -0.142 0.000 0.822 169 S CB 2.491 65.587 63.200 -0.174 0.000 1.150 169 S HN 1.783 nan 8.310 nan 0.000 0.479 170 F N -1.094 118.532 119.950 -0.541 0.000 2.662 170 F HA 0.886 5.469 4.527 0.094 0.000 0.312 170 F C -0.601 174.971 175.800 -0.379 0.000 1.113 170 F CA -0.582 57.049 58.000 -0.615 0.000 0.951 170 F CB 1.285 39.615 39.000 -1.117 0.000 1.344 170 F HN 0.865 nan 8.300 nan 0.000 0.462 171 T N -0.344 114.139 114.554 -0.118 0.000 2.932 171 T HA 0.855 5.264 4.350 0.099 0.000 0.289 171 T C -1.315 173.474 174.700 0.148 0.000 1.039 171 T CA -0.827 61.265 62.100 -0.014 0.000 1.024 171 T CB 1.736 70.585 68.868 -0.032 0.000 1.090 171 T HN 0.765 nan 8.240 nan 0.000 0.496 172 V N 2.081 122.142 119.914 0.246 0.000 2.789 172 V HA 0.863 5.042 4.120 0.099 0.000 0.311 172 V C -0.369 175.884 176.094 0.265 0.000 1.073 172 V CA -1.048 61.438 62.300 0.311 0.000 0.921 172 V CB 1.957 34.005 31.823 0.376 0.000 1.009 172 V HN 1.239 nan 8.190 nan 0.000 0.426 173 R N 0.609 121.288 120.500 0.298 0.000 2.716 173 R HA 0.584 4.983 4.340 0.099 0.000 0.271 173 R C -0.807 175.655 176.300 0.270 0.000 1.028 173 R CA -0.716 55.532 56.100 0.246 0.000 0.883 173 R CB 1.572 31.955 30.300 0.139 0.000 1.250 173 R HN 0.644 nan 8.270 nan 0.000 0.465 174 T N -0.913 113.708 114.554 0.111 0.000 2.870 174 T HA 0.074 4.483 4.350 0.099 0.000 0.300 174 T C -0.030 174.634 174.700 -0.061 0.000 0.989 174 T CA -0.431 61.570 62.100 -0.164 0.000 1.139 174 T CB 0.839 69.579 68.868 -0.213 0.000 0.920 174 T HN 0.553 nan 8.240 nan 0.000 0.537 175 D N 2.061 122.414 120.400 -0.078 0.000 2.348 175 D HA 0.189 4.888 4.640 0.099 0.000 0.253 175 D C 1.418 177.706 176.300 -0.021 0.000 1.161 175 D CA -0.148 53.849 54.000 -0.005 0.000 0.876 175 D CB 1.088 41.904 40.800 0.027 0.000 1.160 175 D HN 0.717 nan 8.370 nan 0.000 0.459 176 T N 0.433 114.989 114.554 0.002 0.000 3.107 176 T HA 0.297 4.706 4.350 0.099 0.000 0.249 176 T C 1.118 175.822 174.700 0.005 0.000 1.096 176 T CA -0.121 61.978 62.100 -0.001 0.000 1.012 176 T CB 0.016 68.888 68.868 0.007 0.000 0.977 176 T HN 0.276 nan 8.240 nan 0.000 0.527 177 G N 0.800 109.609 108.800 0.014 0.000 2.516 177 G HA2 0.327 4.346 3.960 0.099 0.000 0.276 177 G HA3 0.327 4.346 3.960 0.099 0.000 0.276 177 G C -0.551 174.354 174.900 0.007 0.000 1.390 177 G CA -0.840 44.270 45.100 0.017 0.000 1.050 177 G HN 0.541 nan 8.290 nan 0.000 0.519 178 E N 0.564 120.768 120.200 0.007 0.000 2.415 178 E HA 0.123 4.533 4.350 0.099 0.000 0.260 178 E C -1.986 174.613 176.600 -0.002 0.000 1.016 178 E CA -1.150 55.249 56.400 -0.001 0.000 0.924 178 E CB 0.352 30.049 29.700 -0.004 0.000 0.961 178 E HN 0.030 nan 8.360 nan 0.000 0.459 179 P HA 0.016 nan 4.420 nan 0.000 0.269 179 P C -0.728 176.568 177.300 -0.007 0.000 1.209 179 P CA 0.519 63.614 63.100 -0.008 0.000 0.776 179 P CB 0.578 32.272 31.700 -0.011 0.000 0.876 180 M N 0.957 120.555 119.600 -0.005 0.000 2.578 180 M HA 0.386 4.925 4.480 0.099 0.000 0.321 180 M C 1.513 177.807 176.300 -0.011 0.000 1.182 180 M CA -0.610 54.687 55.300 -0.006 0.000 0.965 180 M CB 2.070 34.670 32.600 -0.001 0.000 1.694 180 M HN 0.403 nan 8.290 nan 0.000 0.461 181 G N 1.033 109.823 108.800 -0.018 0.000 2.394 181 G HA2 0.000 4.019 3.960 0.099 0.000 0.214 181 G HA3 0.000 4.019 3.960 0.099 0.000 0.214 181 G C 0.518 175.399 174.900 -0.032 0.000 1.176 181 G CA 0.461 45.546 45.100 -0.025 0.000 0.786 181 G HN 0.637 nan 8.290 nan 0.000 0.533 182 R N -1.508 118.967 120.500 -0.042 0.000 2.633 182 R HA 0.509 4.908 4.340 0.099 0.000 0.255 182 R C -0.641 175.622 176.300 -0.060 0.000 1.106 182 R CA 0.304 56.370 56.100 -0.057 0.000 0.959 182 R CB 0.846 31.092 30.300 -0.090 0.000 1.259 182 R HN 0.725 nan 8.270 nan 0.000 0.453 183 G N 0.879 109.650 108.800 -0.047 0.000 2.350 183 G HA2 0.121 4.140 3.960 0.099 0.000 0.282 183 G HA3 0.121 4.140 3.960 0.099 0.000 0.282 183 G C -1.602 173.284 174.900 -0.023 0.000 1.314 183 G CA -0.518 44.553 45.100 -0.049 0.000 0.915 183 G HN 0.510 nan 8.290 nan 0.000 0.499 184 T N 0.342 114.880 114.554 -0.027 0.000 2.921 184 T HA 0.626 5.035 4.350 0.099 0.000 0.297 184 T C -0.700 173.995 174.700 -0.008 0.000 1.013 184 T CA -0.550 61.538 62.100 -0.021 0.000 0.990 184 T CB 1.878 70.716 68.868 -0.050 0.000 1.023 184 T HN 0.723 nan 8.240 nan 0.000 0.447 185 K N 2.682 123.087 120.400 0.009 0.000 2.413 185 K HA 0.677 5.056 4.320 0.099 0.000 0.257 185 K C -1.419 175.200 176.600 0.032 0.000 0.946 185 K CA -0.631 55.667 56.287 0.019 0.000 0.823 185 K CB 1.174 33.688 32.500 0.023 0.000 1.109 185 K HN 0.354 nan 8.250 nan 0.000 0.427 186 V N 6.487 126.420 119.914 0.032 0.000 2.347 186 V HA 0.387 4.566 4.120 0.099 0.000 0.280 186 V C -0.182 175.929 176.094 0.029 0.000 1.021 186 V CA -0.697 61.634 62.300 0.052 0.000 0.847 186 V CB 1.096 32.953 31.823 0.057 0.000 0.990 186 V HN 0.715 nan 8.190 nan 0.000 0.444 187 I N 6.332 126.924 120.570 0.037 0.000 2.330 187 I HA 0.386 4.615 4.170 0.099 0.000 0.289 187 I C -0.465 175.587 176.117 -0.107 0.000 1.001 187 I CA -0.290 60.976 61.300 -0.057 0.000 1.193 187 I CB 1.211 39.172 38.000 -0.065 0.000 1.345 187 I HN 0.365 nan 8.210 nan 0.000 0.461 188 L N 6.753 127.879 121.223 -0.161 0.000 2.265 188 L HA 0.340 4.739 4.340 0.099 0.000 0.289 188 L C -0.525 176.213 176.870 -0.221 0.000 1.033 188 L CA -0.717 54.023 54.840 -0.168 0.000 0.814 188 L CB 0.277 42.218 42.059 -0.196 0.000 1.203 188 L HN 0.524 nan 8.230 nan 0.000 0.423 189 H N 3.938 122.980 119.070 -0.046 0.000 2.911 189 H HA 0.304 4.889 4.556 0.047 0.000 0.273 189 H C -0.117 175.185 175.328 -0.043 0.000 1.157 189 H CA -0.311 55.728 56.048 -0.016 0.000 1.402 189 H CB 0.238 30.010 29.762 0.017 0.000 1.463 189 H HN 0.405 nan 8.280 nan 0.000 0.475 190 L N 2.830 124.061 121.223 0.014 0.000 2.461 190 L HA 0.090 4.489 4.340 0.099 0.000 0.272 190 L C 0.722 177.609 176.870 0.029 0.000 1.197 190 L CA -0.116 54.717 54.840 -0.012 0.000 0.836 190 L CB 0.456 42.512 42.059 -0.004 0.000 1.105 190 L HN 0.539 nan 8.230 nan 0.000 0.477 191 K N 1.172 121.581 120.400 0.016 0.000 2.276 191 K HA -0.005 4.374 4.320 0.099 0.000 0.259 191 K C 0.965 177.592 176.600 0.044 0.000 1.001 191 K CA -0.239 56.071 56.287 0.039 0.000 0.927 191 K CB 0.642 33.167 32.500 0.042 0.000 0.969 191 K HN 0.539 nan 8.250 nan 0.000 0.490 192 E N 1.098 121.326 120.200 0.045 0.000 2.153 192 E HA -0.235 4.175 4.350 0.099 0.000 0.194 192 E C 0.772 177.396 176.600 0.040 0.000 0.988 192 E CA 1.661 58.085 56.400 0.041 0.000 0.811 192 E CB -0.211 29.511 29.700 0.037 0.000 0.746 192 E HN 0.634 nan 8.360 nan 0.000 0.466 193 D N 0.219 120.648 120.400 0.049 0.000 2.319 193 D HA -0.083 4.616 4.640 0.099 0.000 0.230 193 D C 0.517 176.854 176.300 0.061 0.000 1.094 193 D CA 0.166 54.197 54.000 0.052 0.000 0.856 193 D CB 0.026 40.864 40.800 0.064 0.000 0.915 193 D HN 0.120 nan 8.370 nan 0.000 0.517 194 Q N 0.391 120.232 119.800 0.068 0.000 2.165 194 Q HA 0.076 4.475 4.340 0.099 0.000 0.245 194 Q C 1.208 177.261 176.000 0.089 0.000 0.841 194 Q CA 0.140 56.011 55.803 0.113 0.000 1.078 194 Q CB 0.693 29.520 28.738 0.148 0.000 1.169 194 Q HN 0.440 nan 8.270 nan 0.000 0.475 195 T N -2.454 112.115 114.554 0.026 0.000 3.072 195 T HA -0.137 4.272 4.350 0.099 0.000 0.266 195 T C 1.488 176.160 174.700 -0.047 0.000 1.127 195 T CA 1.035 63.143 62.100 0.012 0.000 1.107 195 T CB -0.001 68.873 68.868 0.009 0.000 0.910 195 T HN 0.513 nan 8.240 nan 0.000 0.513 196 E N 0.375 120.479 120.200 -0.160 0.000 2.209 196 E HA -0.233 4.176 4.350 0.099 0.000 0.196 196 E C 0.925 177.334 176.600 -0.317 0.000 0.993 196 E CA 1.061 57.291 56.400 -0.283 0.000 0.819 196 E CB -0.801 28.634 29.700 -0.442 0.000 0.745 196 E HN 0.663 nan 8.360 nan 0.000 0.477 197 Y N 0.756 121.102 120.300 0.076 0.000 2.519 197 Y HA 0.162 4.770 4.550 0.096 0.000 0.311 197 Y C 1.457 177.410 175.900 0.089 0.000 1.207 197 Y CA 0.352 58.525 58.100 0.123 0.000 1.289 197 Y CB 0.055 38.642 38.460 0.211 0.000 1.059 197 Y HN 0.063 nan 8.280 nan 0.000 0.507 198 L N -0.860 120.425 121.223 0.104 0.000 2.664 198 L HA 0.147 4.546 4.340 0.099 0.000 0.233 198 L C 0.394 177.295 176.870 0.052 0.000 1.113 198 L CA 0.031 54.921 54.840 0.083 0.000 0.896 198 L CB 0.168 42.260 42.059 0.054 0.000 1.163 198 L HN -0.038 nan 8.230 nan 0.000 0.497 199 E N 1.764 121.979 120.200 0.026 0.000 2.259 199 E HA -0.001 4.408 4.350 0.099 0.000 0.281 199 E C 0.765 177.379 176.600 0.022 0.000 1.037 199 E CA -0.089 56.317 56.400 0.010 0.000 0.854 199 E CB 1.151 30.839 29.700 -0.020 0.000 1.051 199 E HN 0.227 nan 8.360 nan 0.000 0.409 200 E N 4.645 124.856 120.200 0.018 0.000 2.085 200 E HA -0.286 4.123 4.350 0.099 0.000 0.194 200 E C 1.687 178.292 176.600 0.007 0.000 0.994 200 E CA 1.024 57.432 56.400 0.014 0.000 0.801 200 E CB -0.162 29.541 29.700 0.004 0.000 0.743 200 E HN 0.394 nan 8.360 nan 0.000 0.453 201 R N 1.053 121.553 120.500 -0.000 0.000 2.083 201 R HA -0.162 4.237 4.340 0.099 0.000 0.237 201 R C 2.597 178.899 176.300 0.003 0.000 1.137 201 R CA 1.914 58.011 56.100 -0.005 0.000 0.951 201 R CB -0.156 30.139 30.300 -0.010 0.000 0.851 201 R HN 0.056 nan 8.270 nan 0.000 0.434 202 R N 0.788 121.291 120.500 0.005 0.000 2.081 202 R HA -0.040 4.359 4.340 0.099 0.000 0.235 202 R C 2.130 178.471 176.300 0.069 0.000 1.131 202 R CA 1.598 57.709 56.100 0.018 0.000 0.960 202 R CB -0.472 29.807 30.300 -0.034 0.000 0.856 202 R HN 0.331 nan 8.270 nan 0.000 0.436 203 I N 0.328 120.943 120.570 0.075 0.000 2.252 203 I HA -0.269 3.960 4.170 0.099 0.000 0.245 203 I C 2.135 178.271 176.117 0.031 0.000 1.102 203 I CA 1.459 62.808 61.300 0.081 0.000 1.385 203 I CB -0.285 37.761 38.000 0.076 0.000 1.064 203 I HN 0.183 nan 8.210 nan 0.000 0.414 204 K N 0.544 120.951 120.400 0.011 0.000 2.057 204 K HA -0.242 4.137 4.320 0.099 0.000 0.207 204 K C 2.069 178.660 176.600 -0.014 0.000 1.049 204 K CA 1.516 57.795 56.287 -0.013 0.000 0.931 204 K CB -0.195 32.292 32.500 -0.022 0.000 0.714 204 K HN 0.328 nan 8.250 nan 0.000 0.440 205 E N 1.448 121.648 120.200 0.000 0.000 2.058 205 E HA -0.223 4.187 4.350 0.099 0.000 0.194 205 E C 2.025 178.631 176.600 0.010 0.000 0.997 205 E CA 1.682 58.082 56.400 -0.000 0.000 0.801 205 E CB -0.111 29.598 29.700 0.016 0.000 0.746 205 E HN 0.441 nan 8.360 nan 0.000 0.450 206 I N -1.923 118.679 120.570 0.053 0.000 2.500 206 I HA -0.094 4.135 4.170 0.099 0.000 0.252 206 I C 2.170 178.324 176.117 0.061 0.000 1.142 206 I CA 0.487 61.850 61.300 0.106 0.000 1.451 206 I CB -0.334 37.737 38.000 0.120 0.000 1.093 206 I HN -0.053 nan 8.210 nan 0.000 0.430 207 V N 2.015 121.928 119.914 -0.002 0.000 2.358 207 V HA -0.247 3.932 4.120 0.099 0.000 0.246 207 V C 2.748 178.805 176.094 -0.061 0.000 1.047 207 V CA 2.323 64.604 62.300 -0.031 0.000 1.035 207 V CB -0.806 30.993 31.823 -0.040 0.000 0.658 207 V HN 0.402 nan 8.190 nan 0.000 0.452 208 K N 0.987 121.341 120.400 -0.076 0.000 2.057 208 K HA -0.195 4.184 4.320 0.099 0.000 0.207 208 K C 2.152 178.653 176.600 -0.166 0.000 1.049 208 K CA 1.793 58.006 56.287 -0.124 0.000 0.931 208 K CB -0.389 32.051 32.500 -0.101 0.000 0.714 208 K HN 0.402 nan 8.250 nan 0.000 0.440 209 K N -1.095 119.210 120.400 -0.159 0.000 2.057 209 K HA -0.130 4.249 4.320 0.099 0.000 0.206 209 K C 1.381 177.747 176.600 -0.390 0.000 1.050 209 K CA 1.443 57.553 56.287 -0.295 0.000 0.935 209 K CB -0.027 32.249 32.500 -0.373 0.000 0.715 209 K HN 0.368 nan 8.250 nan 0.000 0.439 210 H N -1.790 117.228 119.070 -0.087 0.000 2.885 210 H HA 0.229 4.845 4.556 0.099 0.000 0.260 210 H C 0.320 175.603 175.328 -0.075 0.000 0.985 210 H CA 0.255 56.259 56.048 -0.073 0.000 1.210 210 H CB 1.245 30.958 29.762 -0.081 0.000 1.466 210 H HN 0.043 nan 8.280 nan 0.000 0.493 211 S N 0.688 116.386 115.700 -0.003 0.000 2.941 211 S HA 0.063 4.592 4.470 0.099 0.000 0.251 211 S C 1.427 175.953 174.600 -0.124 0.000 1.029 211 S CA -0.265 57.918 58.200 -0.029 0.000 1.062 211 S CB 1.256 64.446 63.200 -0.016 0.000 0.977 211 S HN 0.285 nan 8.310 nan 0.000 0.552 212 Q N 0.409 120.031 119.800 -0.298 0.000 2.291 212 Q HA 0.009 4.408 4.340 0.099 0.000 0.206 212 Q C 0.189 175.874 176.000 -0.525 0.000 0.976 212 Q CA 1.332 56.834 55.803 -0.503 0.000 0.875 212 Q CB -0.036 28.221 28.738 -0.802 0.000 0.927 212 Q HN 0.665 nan 8.270 nan 0.000 0.450 213 F N -0.080 119.868 119.950 -0.004 0.000 2.664 213 F HA 0.176 4.762 4.527 0.099 0.000 0.303 213 F C 0.385 176.181 175.800 -0.006 0.000 1.092 213 F CA -0.864 57.130 58.000 -0.009 0.000 1.305 213 F CB 0.564 39.558 39.000 -0.009 0.000 1.054 213 F HN -0.076 nan 8.300 nan 0.000 0.565 214 I N 1.098 121.743 120.570 0.124 0.000 2.710 214 I HA -0.044 4.185 4.170 0.099 0.000 0.286 214 I C 1.539 177.694 176.117 0.063 0.000 1.181 214 I CA 0.110 61.479 61.300 0.115 0.000 1.430 214 I CB 0.167 38.237 38.000 0.117 0.000 1.367 214 I HN 0.162 nan 8.210 nan 0.000 0.577 215 G N 6.499 115.281 108.800 -0.030 0.000 3.496 215 G HA2 0.144 4.163 3.960 0.099 0.000 0.273 215 G HA3 0.144 4.163 3.960 0.099 0.000 0.273 215 G C -0.234 174.350 174.900 -0.527 0.000 1.279 215 G CA 0.096 45.048 45.100 -0.247 0.000 1.041 215 G HN 0.470 nan 8.290 nan 0.000 0.539 216 Y N -0.303 120.020 120.300 0.039 0.000 2.524 216 Y HA 0.435 5.046 4.550 0.102 0.000 0.347 216 Y C -2.109 173.820 175.900 0.047 0.000 1.005 216 Y CA -2.657 55.468 58.100 0.042 0.000 1.025 216 Y CB 2.229 40.717 38.460 0.046 0.000 1.275 216 Y HN -0.079 nan 8.280 nan 0.000 0.460 217 P HA 0.275 nan 4.420 nan 0.000 0.271 217 P C -0.766 176.601 177.300 0.112 0.000 1.216 217 P CA 0.299 63.472 63.100 0.122 0.000 0.776 217 P CB 1.141 32.905 31.700 0.106 0.000 0.881 218 I N 1.885 122.482 120.570 0.044 0.000 2.433 218 I HA 0.329 4.558 4.170 0.099 0.000 0.292 218 I C 0.104 176.195 176.117 -0.044 0.000 1.001 218 I CA -0.308 61.005 61.300 0.021 0.000 1.119 218 I CB 2.104 40.113 38.000 0.015 0.000 1.289 218 I HN 0.189 nan 8.210 nan 0.000 0.438 219 T N 6.495 121.007 114.554 -0.070 0.000 2.848 219 T HA 0.457 4.866 4.350 0.099 0.000 0.285 219 T C -0.813 173.761 174.700 -0.211 0.000 0.995 219 T CA -0.426 61.543 62.100 -0.219 0.000 0.970 219 T CB 1.817 70.468 68.868 -0.362 0.000 0.976 219 T HN 0.249 nan 8.240 nan 0.000 0.441 220 L N 3.812 124.873 121.223 -0.271 0.000 2.282 220 L HA 0.682 5.081 4.340 0.099 0.000 0.288 220 L C -1.571 175.135 176.870 -0.273 0.000 1.033 220 L CA -0.477 54.280 54.840 -0.140 0.000 0.807 220 L CB 0.085 42.100 42.059 -0.074 0.000 1.209 220 L HN 0.549 nan 8.230 nan 0.000 0.423 221 F N 5.047 124.985 119.950 -0.021 0.000 2.388 221 F HA 0.507 5.100 4.527 0.109 0.000 0.358 221 F C -0.073 175.722 175.800 -0.008 0.000 1.122 221 F CA -0.662 57.327 58.000 -0.018 0.000 1.056 221 F CB 1.657 40.644 39.000 -0.022 0.000 1.155 221 F HN 0.118 nan 8.300 nan 0.000 0.461 222 V N 3.985 123.968 119.914 0.115 0.000 2.370 222 V HA 0.479 4.658 4.120 0.099 0.000 0.283 222 V C -0.095 176.042 176.094 0.072 0.000 1.023 222 V CA -0.530 61.813 62.300 0.073 0.000 0.857 222 V CB 0.820 32.658 31.823 0.025 0.000 0.985 222 V HN 0.881 nan 8.190 nan 0.000 0.443 223 E N 0.000 120.237 120.200 0.062 0.000 2.725 223 E HA 0.000 4.409 4.350 0.099 0.000 0.291 223 E CA 0.000 56.428 56.400 0.046 0.000 0.976 223 E CB 0.000 29.723 29.700 0.039 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440