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 3dul_1_A DATA FIRST_RESID 6 DATA SEQUENCE TWTAVDQYVS DVLIPKDSTL EEVLQVNAAA NLPAHDVSPT QGKFLQLLVQ DATA SEQUENCE IQGARNILEI GTLGGYSTIW LARGLSSGGR VVTLEASEKH ADIARSNIER DATA SEQUENCE ANLNDRVEVR TGLALDSLQQ IENEKYEPFD FIFIDADKQN NPAYFEWALK DATA SEQUENCE LSRPGTVIIG DNVVRXXXXX XXXXXXXXXX XIRRFYELIA AEPRVSATAL DATA SEQUENCE QTVGSKGYDG FIXAVVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.689 174.700 -0.018 0.000 1.109 6 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 6 T CB 0.000 68.772 68.868 -0.160 0.000 0.612 7 W N 2.448 123.795 121.300 0.079 0.000 2.418 7 W HA 0.038 4.699 4.660 0.001 0.000 0.292 7 W C 2.466 179.094 176.519 0.181 0.000 1.213 7 W CA 1.265 58.677 57.345 0.113 0.000 1.283 7 W CB -0.027 29.491 29.460 0.097 0.000 1.119 7 W HN 0.182 nan 8.180 nan 0.000 0.542 8 T N 0.129 114.950 114.554 0.445 0.000 2.708 8 T HA -0.226 4.124 4.350 0.001 0.000 0.266 8 T C 1.930 176.732 174.700 0.169 0.000 1.037 8 T CA 1.726 64.006 62.100 0.300 0.000 1.146 8 T CB -0.751 68.249 68.868 0.219 0.000 0.865 8 T HN 0.186 nan 8.240 nan 0.000 0.435 9 A N 0.959 123.864 122.820 0.141 0.000 1.908 9 A HA -0.077 4.244 4.320 0.001 0.000 0.218 9 A C 2.590 180.253 177.584 0.132 0.000 1.181 9 A CA 1.528 53.621 52.037 0.092 0.000 0.627 9 A CB -1.040 17.983 19.000 0.038 0.000 0.818 9 A HN 0.364 nan 8.150 nan 0.000 0.445 10 V N 0.623 120.635 119.914 0.164 0.000 2.270 10 V HA -0.220 3.901 4.120 0.001 0.000 0.245 10 V C 2.070 178.343 176.094 0.298 0.000 1.043 10 V CA 2.236 64.667 62.300 0.219 0.000 1.014 10 V CB -0.782 31.177 31.823 0.226 0.000 0.645 10 V HN 0.507 nan 8.190 nan 0.000 0.447 11 D N -0.718 119.865 120.400 0.307 0.000 2.264 11 D HA -0.162 4.479 4.640 0.001 0.000 0.208 11 D C 2.182 178.549 176.300 0.111 0.000 0.966 11 D CA 0.898 55.027 54.000 0.215 0.000 0.864 11 D CB -0.079 40.849 40.800 0.214 0.000 0.933 11 D HN 0.382 nan 8.370 nan 0.000 0.499 12 Q N -0.456 119.406 119.800 0.102 0.000 2.079 12 Q HA -0.153 4.187 4.340 0.001 0.000 0.200 12 Q C 1.897 177.957 176.000 0.101 0.000 0.974 12 Q CA 0.984 56.822 55.803 0.058 0.000 0.840 12 Q CB -0.366 28.404 28.738 0.053 0.000 0.898 12 Q HN 0.413 nan 8.270 nan 0.000 0.430 13 Y N -0.671 119.652 120.300 0.038 0.000 2.200 13 Y HA -0.138 4.413 4.550 0.001 0.000 0.290 13 Y C 1.814 177.741 175.900 0.046 0.000 1.137 13 Y CA 1.236 59.358 58.100 0.038 0.000 1.163 13 Y CB -0.240 38.242 38.460 0.037 0.000 0.988 13 Y HN -0.061 nan 8.280 nan 0.000 0.518 14 V N -0.540 119.377 119.914 0.005 0.000 2.343 14 V HA -0.293 3.828 4.120 0.001 0.000 0.247 14 V C 2.669 178.702 176.094 -0.101 0.000 1.051 14 V CA 2.084 64.340 62.300 -0.074 0.000 1.036 14 V CB -1.082 30.787 31.823 0.076 0.000 0.654 14 V HN 0.535 nan 8.190 nan 0.000 0.451 15 S N -0.251 115.422 115.700 -0.045 0.000 2.368 15 S HA -0.242 4.228 4.470 0.001 0.000 0.225 15 S C 1.776 176.344 174.600 -0.054 0.000 1.030 15 S CA 1.875 60.054 58.200 -0.034 0.000 0.999 15 S CB -0.457 62.734 63.200 -0.015 0.000 0.844 15 S HN 0.671 nan 8.310 nan 0.000 0.459 16 D N 0.868 121.213 120.400 -0.092 0.000 2.144 16 D HA -0.095 4.545 4.640 0.001 0.000 0.199 16 D C 2.128 178.343 176.300 -0.141 0.000 0.984 16 D CA 1.679 55.623 54.000 -0.094 0.000 0.834 16 D CB -0.512 40.235 40.800 -0.088 0.000 0.955 16 D HN 0.564 nan 8.370 nan 0.000 0.465 17 V N -1.310 118.444 119.914 -0.268 0.000 2.535 17 V HA -0.008 4.112 4.120 0.001 0.000 0.246 17 V C 2.374 178.405 176.094 -0.105 0.000 1.045 17 V CA 0.635 62.801 62.300 -0.223 0.000 1.058 17 V CB -0.703 30.904 31.823 -0.361 0.000 0.689 17 V HN 0.051 nan 8.190 nan 0.000 0.461 18 L N 0.014 121.186 121.223 -0.085 0.000 2.109 18 L HA 0.233 4.573 4.340 0.001 0.000 0.207 18 L C 1.033 177.906 176.870 0.006 0.000 1.086 18 L CA 1.146 55.970 54.840 -0.028 0.000 0.760 18 L CB -0.001 42.049 42.059 -0.016 0.000 0.910 18 L HN 0.271 nan 8.230 nan 0.000 0.437 19 I N 0.818 121.397 120.570 0.015 0.000 2.337 19 I HA 0.228 4.399 4.170 0.001 0.000 0.285 19 I C -2.140 174.021 176.117 0.074 0.000 1.041 19 I CA -1.973 59.372 61.300 0.075 0.000 1.199 19 I CB 0.873 38.938 38.000 0.108 0.000 1.370 19 I HN -0.181 nan 8.210 nan 0.000 0.470 20 P HA -0.012 nan 4.420 nan 0.000 0.265 20 P C -0.367 176.964 177.300 0.053 0.000 1.187 20 P CA -0.176 62.950 63.100 0.044 0.000 0.766 20 P CB 0.397 32.118 31.700 0.035 0.000 0.820 21 K N 2.493 122.914 120.400 0.035 0.000 2.511 21 K HA -0.045 4.275 4.320 0.001 0.000 0.280 21 K C -0.224 176.387 176.600 0.017 0.000 1.008 21 K CA 0.904 57.211 56.287 0.034 0.000 1.050 21 K CB -0.006 32.507 32.500 0.023 0.000 0.889 21 K HN 0.485 nan 8.250 nan 0.000 0.484 22 D N 1.051 121.458 120.400 0.012 0.000 2.453 22 D HA 0.051 4.692 4.640 0.001 0.000 0.238 22 D C 1.099 177.381 176.300 -0.030 0.000 1.088 22 D CA -0.244 53.734 54.000 -0.036 0.000 0.854 22 D CB 0.886 41.628 40.800 -0.097 0.000 1.076 22 D HN 0.405 nan 8.370 nan 0.000 0.533 23 S N 1.426 117.107 115.700 -0.031 0.000 2.374 23 S HA -0.244 4.226 4.470 0.001 0.000 0.227 23 S C 1.762 176.343 174.600 -0.031 0.000 1.037 23 S CA 1.440 59.627 58.200 -0.022 0.000 1.024 23 S CB -0.439 62.748 63.200 -0.023 0.000 0.861 23 S HN 0.495 nan 8.310 nan 0.000 0.456 24 T N 3.228 117.746 114.554 -0.060 0.000 2.674 24 T HA 0.082 4.432 4.350 0.001 0.000 0.265 24 T C 1.764 176.427 174.700 -0.062 0.000 1.039 24 T CA 1.579 63.636 62.100 -0.072 0.000 1.150 24 T CB -0.614 68.185 68.868 -0.116 0.000 0.864 24 T HN 0.320 nan 8.240 nan 0.000 0.427 25 L N 0.695 121.865 121.223 -0.088 0.000 2.265 25 L HA -0.068 4.272 4.340 0.001 0.000 0.215 25 L C 2.743 179.660 176.870 0.078 0.000 1.117 25 L CA 0.938 55.767 54.840 -0.019 0.000 0.782 25 L CB -0.467 41.555 42.059 -0.060 0.000 0.914 25 L HN 0.217 nan 8.230 nan 0.000 0.441 26 E N 0.951 121.175 120.200 0.040 0.000 2.051 26 E HA -0.237 4.113 4.350 0.001 0.000 0.192 26 E C 2.033 178.655 176.600 0.037 0.000 0.991 26 E CA 1.724 58.151 56.400 0.045 0.000 0.799 26 E CB 0.032 29.747 29.700 0.024 0.000 0.748 26 E HN 0.607 nan 8.360 nan 0.000 0.449 27 E N -0.366 119.847 120.200 0.021 0.000 2.158 27 E HA -0.091 4.259 4.350 0.001 0.000 0.191 27 E C 2.175 178.794 176.600 0.030 0.000 0.982 27 E CA 1.041 57.452 56.400 0.019 0.000 0.823 27 E CB -0.260 29.444 29.700 0.006 0.000 0.766 27 E HN 0.095 nan 8.360 nan 0.000 0.468 28 V N 2.070 122.009 119.914 0.041 0.000 2.332 28 V HA -0.266 3.854 4.120 0.001 0.000 0.248 28 V C 2.429 178.574 176.094 0.085 0.000 1.055 28 V CA 1.664 64.003 62.300 0.065 0.000 1.038 28 V CB -0.472 31.406 31.823 0.091 0.000 0.651 28 V HN 0.281 nan 8.190 nan 0.000 0.450 29 L N -0.866 120.413 121.223 0.093 0.000 2.156 29 L HA -0.182 4.159 4.340 0.001 0.000 0.208 29 L C 2.603 179.490 176.870 0.028 0.000 1.095 29 L CA 1.295 56.168 54.840 0.054 0.000 0.770 29 L CB -0.532 41.546 42.059 0.031 0.000 0.914 29 L HN 0.378 nan 8.230 nan 0.000 0.439 30 Q N -0.633 119.184 119.800 0.028 0.000 2.119 30 Q HA -0.146 4.194 4.340 0.001 0.000 0.201 30 Q C 2.361 178.372 176.000 0.018 0.000 0.972 30 Q CA 1.273 57.086 55.803 0.017 0.000 0.847 30 Q CB -0.045 28.702 28.738 0.015 0.000 0.903 30 Q HN 0.361 nan 8.270 nan 0.000 0.433 31 V N 1.577 121.506 119.914 0.025 0.000 2.270 31 V HA -0.246 3.875 4.120 0.001 0.000 0.245 31 V C 1.635 177.744 176.094 0.025 0.000 1.043 31 V CA 1.803 64.118 62.300 0.024 0.000 1.014 31 V CB -0.626 31.213 31.823 0.027 0.000 0.645 31 V HN 0.358 nan 8.190 nan 0.000 0.447 32 N N 0.874 119.593 118.700 0.032 0.000 2.192 32 N HA -0.157 4.584 4.740 0.001 0.000 0.188 32 N C 1.740 177.260 175.510 0.017 0.000 1.013 32 N CA 1.539 54.605 53.050 0.027 0.000 0.863 32 N CB -0.615 37.905 38.487 0.056 0.000 0.990 32 N HN 0.515 nan 8.380 nan 0.000 0.430 33 A N -0.063 122.766 122.820 0.014 0.000 2.131 33 A HA 0.071 4.391 4.320 0.001 0.000 0.220 33 A C 1.923 179.513 177.584 0.010 0.000 1.158 33 A CA 1.789 53.829 52.037 0.006 0.000 0.665 33 A CB -0.319 18.682 19.000 0.002 0.000 0.795 33 A HN 0.320 nan 8.150 nan 0.000 0.460 34 A N -1.858 120.970 122.820 0.015 0.000 2.469 34 A HA 0.641 4.962 4.320 0.001 0.000 0.245 34 A C 1.780 179.380 177.584 0.028 0.000 1.221 34 A CA 0.858 52.907 52.037 0.020 0.000 0.946 34 A CB -0.171 18.840 19.000 0.019 0.000 1.049 34 A HN 0.833 nan 8.150 nan 0.000 0.529 35 A N 0.324 123.156 122.820 0.020 0.000 2.208 35 A HA 0.154 4.475 4.320 0.001 0.000 0.209 35 A C 0.705 178.307 177.584 0.029 0.000 1.161 35 A CA 0.441 52.495 52.037 0.029 0.000 0.782 35 A CB -0.447 18.552 19.000 -0.003 0.000 0.816 35 A HN 0.500 nan 8.150 nan 0.000 0.477 36 N N -0.381 118.327 118.700 0.012 0.000 2.727 36 N HA -0.133 4.607 4.740 0.001 0.000 0.251 36 N C -0.572 174.901 175.510 -0.063 0.000 1.040 36 N CA 0.694 53.764 53.050 0.033 0.000 0.712 36 N CB -1.531 37.023 38.487 0.112 0.000 0.912 36 N HN 0.524 nan 8.380 nan 0.000 0.545 37 L N 0.227 121.332 121.223 -0.197 0.000 2.452 37 L HA 0.117 4.457 4.340 0.001 0.000 0.267 37 L C -0.285 176.528 176.870 -0.094 0.000 1.188 37 L CA -1.255 53.366 54.840 -0.366 0.000 0.821 37 L CB -0.050 41.864 42.059 -0.242 0.000 1.102 37 L HN -0.009 nan 8.230 nan 0.000 0.470 38 P HA -0.236 nan 4.420 nan 0.000 0.211 38 P C -0.691 176.650 177.300 0.068 0.000 0.906 38 P CA 1.538 64.663 63.100 0.041 0.000 1.017 38 P CB 0.134 31.850 31.700 0.027 0.000 0.717 39 A N -1.833 121.055 122.820 0.113 0.000 2.045 39 A HA 0.457 4.777 4.320 0.001 0.000 0.298 39 A C -0.683 177.014 177.584 0.188 0.000 1.052 39 A CA -0.728 51.387 52.037 0.130 0.000 0.961 39 A CB -0.638 18.403 19.000 0.068 0.000 1.350 39 A HN 0.497 nan 8.150 nan 0.000 0.352 40 H N 0.343 119.405 119.070 -0.013 0.000 2.931 40 H HA 0.784 5.340 4.556 0.001 0.000 0.331 40 H C -1.632 173.687 175.328 -0.015 0.000 1.273 40 H CA -0.570 55.476 56.048 -0.004 0.000 1.171 40 H CB 1.295 31.059 29.762 0.004 0.000 1.898 40 H HN 0.442 nan 8.280 nan 0.000 0.562 41 D N 0.432 120.780 120.400 -0.086 0.000 2.217 41 D HA 0.391 5.031 4.640 0.001 0.000 0.248 41 D C -0.765 175.405 176.300 -0.218 0.000 1.008 41 D CA -0.565 53.336 54.000 -0.164 0.000 0.914 41 D CB 2.486 43.267 40.800 -0.031 0.000 1.182 41 D HN 0.255 nan 8.370 nan 0.000 0.451 42 V N 2.056 121.818 119.914 -0.254 0.000 2.384 42 V HA 0.355 4.476 4.120 0.001 0.000 0.287 42 V C -0.008 175.998 176.094 -0.146 0.000 1.020 42 V CA -0.609 61.514 62.300 -0.295 0.000 0.850 42 V CB 1.270 32.850 31.823 -0.406 0.000 0.987 42 V HN 0.548 nan 8.190 nan 0.000 0.436 43 S N 6.116 121.789 115.700 -0.045 0.000 2.745 43 S HA 0.480 4.951 4.470 0.001 0.000 0.283 43 S C -1.972 172.666 174.600 0.064 0.000 1.170 43 S CA -1.203 57.000 58.200 0.005 0.000 1.119 43 S CB 1.839 65.034 63.200 -0.009 0.000 1.035 43 S HN 0.488 nan 8.310 nan 0.000 0.483 44 P HA -0.102 nan 4.420 nan 0.000 0.216 44 P C 1.669 178.830 177.300 -0.232 0.000 1.150 44 P CA 1.410 64.567 63.100 0.094 0.000 0.837 44 P CB -0.064 31.750 31.700 0.191 0.000 0.786 45 T N -3.059 111.417 114.554 -0.130 0.000 2.821 45 T HA -0.198 4.152 4.350 0.001 0.000 0.267 45 T C 1.962 176.555 174.700 -0.178 0.000 1.046 45 T CA 0.997 63.015 62.100 -0.136 0.000 1.139 45 T CB -0.900 67.941 68.868 -0.045 0.000 0.871 45 T HN 0.160 nan 8.240 nan 0.000 0.454 46 Q N 1.177 120.866 119.800 -0.186 0.000 2.083 46 Q HA 0.016 4.356 4.340 0.001 0.000 0.198 46 Q C 2.614 178.386 176.000 -0.380 0.000 0.969 46 Q CA 1.457 57.126 55.803 -0.223 0.000 0.838 46 Q CB -0.719 27.892 28.738 -0.211 0.000 0.900 46 Q HN 0.658 nan 8.270 nan 0.000 0.436 47 G N 1.450 109.840 108.800 -0.682 0.000 2.446 47 G HA2 -0.269 3.691 3.960 0.001 0.000 0.217 47 G HA3 -0.269 3.691 3.960 0.001 0.000 0.217 47 G C 1.569 175.613 174.900 -1.426 0.000 1.168 47 G CA 0.691 44.953 45.100 -1.396 0.000 0.771 47 G HN 0.150 nan 8.290 nan 0.000 0.551 48 K N 0.256 119.785 120.400 -1.452 0.000 2.063 48 K HA -0.094 4.226 4.320 0.001 0.000 0.208 48 K C 2.160 178.576 176.600 -0.307 0.000 1.048 48 K CA 1.034 56.842 56.287 -0.800 0.000 0.928 48 K CB -0.628 31.584 32.500 -0.479 0.000 0.713 48 K HN 0.337 nan 8.250 nan 0.000 0.442 49 F N 1.635 121.374 119.950 -0.351 0.000 2.095 49 F HA -0.198 4.329 4.527 0.001 0.000 0.298 49 F C 1.992 177.696 175.800 -0.160 0.000 1.104 49 F CA 1.350 59.244 58.000 -0.176 0.000 1.232 49 F CB -0.319 38.605 39.000 -0.126 0.000 0.987 49 F HN -0.057 nan 8.300 nan 0.000 0.475 50 L N 0.008 121.097 121.223 -0.223 0.000 2.017 50 L HA -0.263 4.077 4.340 0.001 0.000 0.208 50 L C 2.700 179.368 176.870 -0.337 0.000 1.073 50 L CA 1.967 56.627 54.840 -0.299 0.000 0.745 50 L CB -0.988 40.864 42.059 -0.345 0.000 0.894 50 L HN 0.301 nan 8.230 nan 0.000 0.432 51 Q N 0.386 120.058 119.800 -0.213 0.000 2.050 51 Q HA -0.223 4.118 4.340 0.001 0.000 0.202 51 Q C 2.397 178.299 176.000 -0.164 0.000 0.980 51 Q CA 1.640 57.373 55.803 -0.116 0.000 0.840 51 Q CB -0.087 28.723 28.738 0.119 0.000 0.898 51 Q HN 0.496 nan 8.270 nan 0.000 0.424 52 L N 0.483 121.607 121.223 -0.165 0.000 2.046 52 L HA -0.220 4.120 4.340 0.001 0.000 0.208 52 L C 2.577 179.331 176.870 -0.193 0.000 1.077 52 L CA 0.852 55.604 54.840 -0.147 0.000 0.747 52 L CB -0.461 41.526 42.059 -0.119 0.000 0.896 52 L HN 0.372 nan 8.230 nan 0.000 0.432 53 L N -0.581 120.451 121.223 -0.319 0.000 2.046 53 L HA -0.211 4.129 4.340 0.001 0.000 0.208 53 L C 2.533 179.334 176.870 -0.116 0.000 1.077 53 L CA 1.073 55.772 54.840 -0.234 0.000 0.747 53 L CB -0.061 41.805 42.059 -0.321 0.000 0.896 53 L HN 0.045 nan 8.230 nan 0.000 0.432 54 V N -0.168 119.550 119.914 -0.327 0.000 2.343 54 V HA -0.335 3.785 4.120 0.001 0.000 0.247 54 V C 2.437 178.432 176.094 -0.164 0.000 1.051 54 V CA 1.897 63.957 62.300 -0.401 0.000 1.036 54 V CB -0.518 30.970 31.823 -0.558 0.000 0.654 54 V HN 0.562 nan 8.190 nan 0.000 0.451 55 Q N -0.674 119.045 119.800 -0.136 0.000 2.079 55 Q HA -0.125 4.215 4.340 0.001 0.000 0.200 55 Q C 2.266 178.242 176.000 -0.041 0.000 0.974 55 Q CA 1.622 57.380 55.803 -0.075 0.000 0.840 55 Q CB -0.209 28.490 28.738 -0.064 0.000 0.898 55 Q HN 0.575 nan 8.270 nan 0.000 0.430 56 I N 0.725 121.271 120.570 -0.040 0.000 2.226 56 I HA -0.303 3.867 4.170 0.001 0.000 0.245 56 I C 2.698 178.825 176.117 0.016 0.000 1.100 56 I CA 1.283 62.577 61.300 -0.010 0.000 1.374 56 I CB -0.247 37.746 38.000 -0.011 0.000 1.057 56 I HN 0.285 nan 8.210 nan 0.000 0.413 57 Q N 1.064 120.886 119.800 0.038 0.000 2.123 57 Q HA -0.085 4.255 4.340 0.001 0.000 0.199 57 Q C 1.308 177.339 176.000 0.050 0.000 0.966 57 Q CA 1.239 57.086 55.803 0.073 0.000 0.845 57 Q CB 0.198 29.031 28.738 0.157 0.000 0.907 57 Q HN 0.576 nan 8.270 nan 0.000 0.439 58 G N 0.289 109.103 108.800 0.023 0.000 2.203 58 G HA2 -0.221 3.740 3.960 0.001 0.000 0.231 58 G HA3 -0.221 3.740 3.960 0.001 0.000 0.231 58 G C -0.028 174.887 174.900 0.026 0.000 1.058 58 G CA 0.120 45.227 45.100 0.012 0.000 0.781 58 G HN 0.639 nan 8.290 nan 0.000 0.496 59 A N -0.733 122.104 122.820 0.028 0.000 2.498 59 A HA 0.698 5.018 4.320 0.001 0.000 0.239 59 A C 1.206 178.810 177.584 0.033 0.000 1.068 59 A CA 1.391 53.465 52.037 0.060 0.000 0.766 59 A CB 0.395 19.435 19.000 0.066 0.000 1.003 59 A HN 0.887 nan 8.150 nan 0.000 0.497 60 R N 0.330 120.869 120.500 0.065 0.000 2.435 60 R HA 0.124 4.464 4.340 0.001 0.000 0.221 60 R C -0.266 176.086 176.300 0.087 0.000 0.885 60 R CA 0.408 56.539 56.100 0.053 0.000 1.018 60 R CB 0.390 30.714 30.300 0.040 0.000 1.259 60 R HN 0.745 nan 8.270 nan 0.000 0.597 61 N N 0.683 119.467 118.700 0.139 0.000 2.623 61 N HA 0.307 5.047 4.740 0.001 0.000 0.256 61 N C -1.537 174.210 175.510 0.396 0.000 1.045 61 N CA -0.400 52.782 53.050 0.220 0.000 0.863 61 N CB 0.712 39.269 38.487 0.117 0.000 1.182 61 N HN 0.054 nan 8.380 nan 0.000 0.523 62 I N 2.480 123.255 120.570 0.342 0.000 2.412 62 I HA 0.390 4.560 4.170 0.001 0.000 0.296 62 I C -0.425 175.753 176.117 0.102 0.000 0.987 62 I CA -0.927 60.537 61.300 0.275 0.000 1.180 62 I CB 1.883 39.957 38.000 0.123 0.000 1.340 62 I HN 0.259 nan 8.210 nan 0.000 0.455 63 L N 6.059 127.180 121.223 -0.170 0.000 2.356 63 L HA 0.510 4.850 4.340 0.001 0.000 0.277 63 L C -0.773 175.979 176.870 -0.197 0.000 0.996 63 L CA -0.316 54.180 54.840 -0.574 0.000 0.822 63 L CB 1.848 43.067 42.059 -1.400 0.000 1.256 63 L HN 0.703 nan 8.230 nan 0.000 0.413 64 E N 5.565 125.679 120.200 -0.143 0.000 2.199 64 E HA 0.423 4.774 4.350 0.001 0.000 0.265 64 E C -1.404 175.109 176.600 -0.145 0.000 0.882 64 E CA -0.662 55.725 56.400 -0.021 0.000 0.759 64 E CB 1.851 31.620 29.700 0.114 0.000 1.148 64 E HN 0.585 nan 8.360 nan 0.000 0.412 65 I N 3.999 124.447 120.570 -0.204 0.000 2.330 65 I HA 0.437 4.607 4.170 0.001 0.000 0.286 65 I C 0.248 176.209 176.117 -0.260 0.000 1.025 65 I CA -0.290 60.820 61.300 -0.317 0.000 1.197 65 I CB 1.483 39.203 38.000 -0.468 0.000 1.358 65 I HN 0.829 nan 8.210 nan 0.000 0.467 66 G N 3.294 111.980 108.800 -0.190 0.000 3.002 66 G HA2 -0.170 3.790 3.960 0.001 0.000 0.224 66 G HA3 -0.170 3.790 3.960 0.001 0.000 0.224 66 G C 0.292 175.162 174.900 -0.051 0.000 1.013 66 G CA -0.222 44.809 45.100 -0.115 0.000 1.200 66 G HN 0.576 nan 8.290 nan 0.000 0.589 67 T N 1.140 115.674 114.554 -0.034 0.000 2.746 67 T HA 0.067 4.417 4.350 0.001 0.000 0.267 67 T C 2.111 176.816 174.700 0.007 0.000 1.039 67 T CA 1.417 63.522 62.100 0.008 0.000 1.142 67 T CB -0.160 68.710 68.868 0.003 0.000 0.866 67 T HN 1.098 nan 8.240 nan 0.000 0.444 68 L N -0.852 120.354 121.223 -0.030 0.000 6.412 68 L HA -0.304 4.036 4.340 0.001 0.000 0.053 68 L C 1.946 178.780 176.870 -0.059 0.000 2.199 68 L CA 1.248 56.026 54.840 -0.102 0.000 1.611 68 L CB -1.520 40.400 42.059 -0.232 0.000 2.801 68 L HN 0.380 nan 8.230 nan 0.000 1.044 69 G N -0.968 107.795 108.800 -0.062 0.000 2.985 69 G HA2 0.397 4.357 3.960 0.001 0.000 0.209 69 G HA3 0.397 4.357 3.960 0.001 0.000 0.209 69 G C 0.978 175.921 174.900 0.071 0.000 1.165 69 G CA 0.956 46.063 45.100 0.011 0.000 0.776 69 G HN 1.578 nan 8.290 nan 0.000 0.541 70 G N -0.893 107.960 108.800 0.088 0.000 2.175 70 G HA2 -0.392 3.568 3.960 0.001 0.000 0.244 70 G HA3 -0.392 3.568 3.960 0.001 0.000 0.244 70 G C 0.855 175.834 174.900 0.132 0.000 0.982 70 G CA 0.750 45.905 45.100 0.091 0.000 0.641 70 G HN 0.436 nan 8.290 nan 0.000 0.527 71 Y N 2.073 122.423 120.300 0.084 0.000 2.053 71 Y HA -0.115 4.435 4.550 0.001 0.000 0.277 71 Y C 2.875 178.899 175.900 0.206 0.000 1.159 71 Y CA 2.965 61.144 58.100 0.131 0.000 1.125 71 Y CB -0.409 38.169 38.460 0.196 0.000 0.969 71 Y HN 0.266 nan 8.280 nan 0.000 0.492 72 S N -0.760 115.142 115.700 0.336 0.000 2.423 72 S HA -0.160 4.310 4.470 0.001 0.000 0.231 72 S C 1.823 176.483 174.600 0.101 0.000 1.014 72 S CA 1.432 59.763 58.200 0.218 0.000 0.965 72 S CB -0.517 62.852 63.200 0.281 0.000 0.785 72 S HN 0.615 nan 8.310 nan 0.000 0.495 73 T N 2.852 117.465 114.554 0.099 0.000 2.746 73 T HA -0.035 4.316 4.350 0.001 0.000 0.267 73 T C 1.692 176.376 174.700 -0.028 0.000 1.039 73 T CA 0.916 63.043 62.100 0.044 0.000 1.142 73 T CB -0.264 68.628 68.868 0.040 0.000 0.866 73 T HN 0.255 nan 8.240 nan 0.000 0.444 74 I N -0.191 120.324 120.570 -0.092 0.000 2.142 74 I HA -0.120 4.050 4.170 0.001 0.000 0.240 74 I C 2.219 178.202 176.117 -0.224 0.000 1.078 74 I CA 1.134 62.309 61.300 -0.208 0.000 1.343 74 I CB -1.391 36.396 38.000 -0.355 0.000 1.046 74 I HN 0.386 nan 8.210 nan 0.000 0.405 75 W N 1.129 122.269 121.300 -0.266 0.000 2.338 75 W HA -0.193 4.468 4.660 0.001 0.000 0.304 75 W C 2.649 179.025 176.519 -0.238 0.000 1.212 75 W CA 0.645 57.833 57.345 -0.262 0.000 1.264 75 W CB -0.649 28.628 29.460 -0.305 0.000 1.142 75 W HN 0.061 nan 8.180 nan 0.000 0.512 76 L N -0.316 120.905 121.223 -0.004 0.000 2.005 76 L HA -0.196 4.144 4.340 0.001 0.000 0.207 76 L C 2.685 179.486 176.870 -0.114 0.000 1.072 76 L CA 1.380 56.145 54.840 -0.124 0.000 0.744 76 L CB -1.386 40.603 42.059 -0.117 0.000 0.895 76 L HN -0.016 nan 8.230 nan 0.000 0.433 77 A N -0.129 122.644 122.820 -0.079 0.000 1.978 77 A HA -0.250 4.070 4.320 0.001 0.000 0.220 77 A C 2.325 179.860 177.584 -0.083 0.000 1.170 77 A CA 1.696 53.689 52.037 -0.072 0.000 0.636 77 A CB -0.525 18.438 19.000 -0.062 0.000 0.810 77 A HN 0.253 nan 8.150 nan 0.000 0.448 78 R N -0.387 120.055 120.500 -0.096 0.000 2.193 78 R HA -0.074 4.266 4.340 0.001 0.000 0.229 78 R C 1.949 178.208 176.300 -0.069 0.000 1.110 78 R CA 1.315 57.357 56.100 -0.095 0.000 0.988 78 R CB -0.575 29.651 30.300 -0.125 0.000 0.871 78 R HN 0.476 nan 8.270 nan 0.000 0.458 79 G N -0.915 107.836 108.800 -0.082 0.000 2.683 79 G HA2 0.071 4.031 3.960 0.001 0.000 0.213 79 G HA3 0.071 4.031 3.960 0.001 0.000 0.213 79 G C 0.249 175.092 174.900 -0.094 0.000 1.142 79 G CA -0.381 44.661 45.100 -0.097 0.000 0.793 79 G HN 0.133 nan 8.290 nan 0.000 0.534 80 L N 1.804 122.976 121.223 -0.085 0.000 2.573 80 L HA 0.023 4.364 4.340 0.001 0.000 0.290 80 L C 1.184 178.030 176.870 -0.041 0.000 1.247 80 L CA -0.337 54.467 54.840 -0.060 0.000 0.876 80 L CB 0.594 42.628 42.059 -0.041 0.000 1.123 80 L HN 0.113 nan 8.230 nan 0.000 0.505 81 S N 1.434 117.117 115.700 -0.028 0.000 2.305 81 S HA 0.100 4.570 4.470 0.001 0.000 0.239 81 S C 1.364 175.956 174.600 -0.013 0.000 1.259 81 S CA -0.248 57.941 58.200 -0.018 0.000 0.998 81 S CB 0.452 63.647 63.200 -0.009 0.000 0.967 81 S HN 0.779 nan 8.310 nan 0.000 0.469 82 S N 1.254 116.949 115.700 -0.007 0.000 2.524 82 S HA -0.130 4.341 4.470 0.001 0.000 0.304 82 S C 1.317 175.914 174.600 -0.005 0.000 1.157 82 S CA 1.353 59.549 58.200 -0.006 0.000 1.875 82 S CB -1.085 62.114 63.200 -0.003 0.000 1.236 82 S HN 0.887 nan 8.310 nan 0.000 0.403 83 G N 1.233 110.033 108.800 -0.001 0.000 4.699 83 G HA2 0.545 4.505 3.960 0.001 0.000 0.308 83 G HA3 0.545 4.505 3.960 0.001 0.000 0.308 83 G C 0.142 175.048 174.900 0.009 0.000 1.399 83 G CA -0.060 45.040 45.100 0.001 0.000 1.221 83 G HN 0.623 nan 8.290 nan 0.000 0.596 84 G N 0.639 109.445 108.800 0.010 0.000 2.588 84 G HA2 0.643 4.603 3.960 0.001 0.000 0.278 84 G HA3 0.643 4.603 3.960 0.001 0.000 0.278 84 G C 0.020 174.941 174.900 0.035 0.000 1.307 84 G CA -0.829 44.285 45.100 0.024 0.000 1.016 84 G HN 0.801 nan 8.290 nan 0.000 0.503 85 R N -2.627 117.910 120.500 0.062 0.000 2.663 85 R HA 0.605 4.945 4.340 0.001 0.000 0.267 85 R C -2.163 174.202 176.300 0.108 0.000 1.038 85 R CA -0.882 55.266 56.100 0.081 0.000 0.886 85 R CB 1.684 32.048 30.300 0.107 0.000 1.249 85 R HN 0.369 nan 8.270 nan 0.000 0.463 86 V N 2.000 121.967 119.914 0.088 0.000 2.487 86 V HA 0.423 4.543 4.120 0.001 0.000 0.298 86 V C -0.633 175.509 176.094 0.080 0.000 1.028 86 V CA -0.810 61.538 62.300 0.079 0.000 0.860 86 V CB 1.900 33.743 31.823 0.033 0.000 0.991 86 V HN 0.573 nan 8.190 nan 0.000 0.427 87 V N 3.905 123.860 119.914 0.067 0.000 2.347 87 V HA 0.524 4.645 4.120 0.001 0.000 0.280 87 V C 0.218 176.265 176.094 -0.078 0.000 1.021 87 V CA -0.163 62.148 62.300 0.018 0.000 0.847 87 V CB 1.739 33.571 31.823 0.015 0.000 0.990 87 V HN 0.920 nan 8.190 nan 0.000 0.444 88 T N 6.618 121.140 114.554 -0.052 0.000 2.829 88 T HA 0.716 5.067 4.350 0.001 0.000 0.280 88 T C -0.808 173.840 174.700 -0.088 0.000 0.999 88 T CA -0.415 61.645 62.100 -0.068 0.000 0.983 88 T CB 0.713 69.573 68.868 -0.014 0.000 0.968 88 T HN 0.438 nan 8.240 nan 0.000 0.446 89 L N 4.121 125.265 121.223 -0.132 0.000 2.307 89 L HA 0.735 5.075 4.340 0.001 0.000 0.284 89 L C -0.069 176.730 176.870 -0.118 0.000 1.023 89 L CA -0.794 53.958 54.840 -0.146 0.000 0.810 89 L CB 1.656 43.577 42.059 -0.230 0.000 1.231 89 L HN 0.670 nan 8.230 nan 0.000 0.423 90 E N 1.414 121.565 120.200 -0.083 0.000 2.304 90 E HA 0.500 4.850 4.350 0.001 0.000 0.277 90 E C -0.203 176.371 176.600 -0.044 0.000 0.898 90 E CA -0.323 56.047 56.400 -0.051 0.000 0.764 90 E CB 2.133 31.826 29.700 -0.011 0.000 1.216 90 E HN 0.643 nan 8.360 nan 0.000 0.419 91 A N 3.112 125.910 122.820 -0.036 0.000 1.854 91 A HA -0.003 4.318 4.320 0.001 0.000 0.214 91 A C 1.281 178.837 177.584 -0.045 0.000 1.192 91 A CA 1.028 53.042 52.037 -0.038 0.000 0.611 91 A CB -0.329 18.655 19.000 -0.025 0.000 0.832 91 A HN 0.491 nan 8.150 nan 0.000 0.442 92 S N 0.075 115.744 115.700 -0.052 0.000 2.546 92 S HA 0.006 4.476 4.470 0.001 0.000 0.290 92 S C 1.037 175.582 174.600 -0.093 0.000 1.262 92 S CA 0.394 58.517 58.200 -0.128 0.000 1.083 92 S CB 0.415 63.432 63.200 -0.304 0.000 0.859 92 S HN 0.544 nan 8.310 nan 0.000 0.495 93 E N 4.314 124.458 120.200 -0.093 0.000 2.077 93 E HA -0.199 4.152 4.350 0.001 0.000 0.193 93 E C 1.921 178.493 176.600 -0.047 0.000 0.989 93 E CA 1.347 57.714 56.400 -0.056 0.000 0.800 93 E CB -0.120 29.550 29.700 -0.050 0.000 0.746 93 E HN 0.815 nan 8.360 nan 0.000 0.452 94 K N -0.247 120.097 120.400 -0.093 0.000 2.002 94 K HA -0.203 4.117 4.320 0.001 0.000 0.209 94 K C 2.001 178.636 176.600 0.058 0.000 1.048 94 K CA 1.869 58.128 56.287 -0.047 0.000 0.930 94 K CB -0.295 32.146 32.500 -0.098 0.000 0.714 94 K HN 0.351 nan 8.250 nan 0.000 0.438 95 H N -0.508 118.558 119.070 -0.007 0.000 2.353 95 H HA -0.087 4.469 4.556 0.001 0.000 0.300 95 H C 2.110 177.433 175.328 -0.008 0.000 1.090 95 H CA 0.732 56.776 56.048 -0.008 0.000 1.327 95 H CB 0.001 29.753 29.762 -0.017 0.000 1.383 95 H HN 0.425 nan 8.280 nan 0.000 0.508 96 A N 1.087 123.970 122.820 0.105 0.000 1.933 96 A HA -0.199 4.122 4.320 0.001 0.000 0.218 96 A C 1.849 179.457 177.584 0.040 0.000 1.175 96 A CA 1.874 53.941 52.037 0.051 0.000 0.628 96 A CB -0.212 18.799 19.000 0.018 0.000 0.814 96 A HN 0.355 nan 8.150 nan 0.000 0.444 97 D N 0.001 120.424 120.400 0.038 0.000 2.117 97 D HA -0.110 4.531 4.640 0.001 0.000 0.198 97 D C 1.871 178.193 176.300 0.036 0.000 0.982 97 D CA 0.970 54.987 54.000 0.029 0.000 0.828 97 D CB -0.206 40.608 40.800 0.022 0.000 0.967 97 D HN 0.325 nan 8.370 nan 0.000 0.464 98 I N 1.373 121.975 120.570 0.054 0.000 2.315 98 I HA -0.165 4.005 4.170 0.001 0.000 0.248 98 I C 2.508 178.648 176.117 0.038 0.000 1.117 98 I CA 0.498 61.827 61.300 0.048 0.000 1.404 98 I CB -1.213 36.825 38.000 0.063 0.000 1.071 98 I HN -0.140 nan 8.210 nan 0.000 0.419 99 A N 0.890 123.735 122.820 0.042 0.000 1.902 99 A HA -0.193 4.127 4.320 0.001 0.000 0.217 99 A C 2.465 180.063 177.584 0.023 0.000 1.181 99 A CA 1.215 53.272 52.037 0.034 0.000 0.623 99 A CB -0.547 18.474 19.000 0.035 0.000 0.818 99 A HN 0.303 nan 8.150 nan 0.000 0.443 100 R N -0.683 119.829 120.500 0.020 0.000 2.105 100 R HA -0.113 4.228 4.340 0.001 0.000 0.239 100 R C 2.596 178.901 176.300 0.007 0.000 1.135 100 R CA 1.484 57.591 56.100 0.012 0.000 0.967 100 R CB -0.417 29.890 30.300 0.011 0.000 0.861 100 R HN 0.563 nan 8.270 nan 0.000 0.442 101 S N 0.697 116.403 115.700 0.011 0.000 2.368 101 S HA -0.084 4.387 4.470 0.001 0.000 0.224 101 S C 1.612 176.213 174.600 0.003 0.000 1.029 101 S CA 1.068 59.272 58.200 0.007 0.000 0.988 101 S CB -0.078 63.129 63.200 0.012 0.000 0.838 101 S HN 0.291 nan 8.310 nan 0.000 0.462 102 N N 1.458 120.163 118.700 0.008 0.000 2.188 102 N HA 0.046 4.786 4.740 0.001 0.000 0.184 102 N C 1.721 177.222 175.510 -0.015 0.000 1.018 102 N CA 1.270 54.322 53.050 0.004 0.000 0.858 102 N CB -0.462 38.039 38.487 0.024 0.000 0.989 102 N HN 0.475 nan 8.380 nan 0.000 0.426 103 I N 1.104 121.666 120.570 -0.013 0.000 2.315 103 I HA -0.202 3.968 4.170 0.001 0.000 0.248 103 I C 2.404 178.503 176.117 -0.031 0.000 1.117 103 I CA 0.953 62.237 61.300 -0.027 0.000 1.404 103 I CB -0.159 37.832 38.000 -0.015 0.000 1.071 103 I HN 0.205 nan 8.210 nan 0.000 0.419 104 E N 1.371 121.559 120.200 -0.020 0.000 2.072 104 E HA -0.269 4.081 4.350 0.001 0.000 0.191 104 E C 2.380 178.964 176.600 -0.027 0.000 0.985 104 E CA 0.925 57.313 56.400 -0.020 0.000 0.801 104 E CB -0.016 29.677 29.700 -0.012 0.000 0.750 104 E HN 0.275 nan 8.360 nan 0.000 0.452 105 R N 0.037 120.522 120.500 -0.026 0.000 2.105 105 R HA -0.129 4.211 4.340 0.001 0.000 0.239 105 R C 1.801 178.072 176.300 -0.048 0.000 1.135 105 R CA 1.433 57.515 56.100 -0.031 0.000 0.967 105 R CB -0.252 30.034 30.300 -0.024 0.000 0.861 105 R HN 0.184 nan 8.270 nan 0.000 0.442 106 A N 0.329 123.111 122.820 -0.064 0.000 2.278 106 A HA 0.065 4.386 4.320 0.001 0.000 0.212 106 A C -0.082 177.454 177.584 -0.079 0.000 1.213 106 A CA 0.326 52.309 52.037 -0.091 0.000 0.840 106 A CB -0.286 18.635 19.000 -0.131 0.000 0.866 106 A HN 0.658 nan 8.150 nan 0.000 0.489 107 N N -1.578 117.088 118.700 -0.057 0.000 2.725 107 N HA -0.158 4.583 4.740 0.001 0.000 0.251 107 N C 0.032 175.513 175.510 -0.049 0.000 1.031 107 N CA 0.917 53.939 53.050 -0.047 0.000 0.720 107 N CB -1.417 37.042 38.487 -0.045 0.000 0.930 107 N HN 0.530 nan 8.380 nan 0.000 0.543 108 L N -0.995 120.199 121.223 -0.048 0.000 3.184 108 L HA 0.198 4.539 4.340 0.001 0.000 0.283 108 L C 1.376 178.229 176.870 -0.028 0.000 1.218 108 L CA -0.161 54.652 54.840 -0.045 0.000 1.028 108 L CB 0.142 42.162 42.059 -0.064 0.000 1.400 108 L HN 0.334 nan 8.230 nan 0.000 0.591 109 N N -0.549 118.138 118.700 -0.022 0.000 2.364 109 N HA -0.233 4.507 4.740 0.001 0.000 0.183 109 N C 1.320 176.827 175.510 -0.004 0.000 1.022 109 N CA 1.365 54.408 53.050 -0.011 0.000 0.883 109 N CB -0.198 38.283 38.487 -0.009 0.000 0.965 109 N HN 0.372 nan 8.380 nan 0.000 0.438 110 D N 0.861 121.256 120.400 -0.008 0.000 2.347 110 D HA -0.166 4.474 4.640 0.001 0.000 0.215 110 D C 1.184 177.486 176.300 0.002 0.000 0.976 110 D CA 0.504 54.502 54.000 -0.003 0.000 0.884 110 D CB -0.157 40.638 40.800 -0.008 0.000 0.915 110 D HN 0.720 nan 8.370 nan 0.000 0.526 111 R N -0.392 120.109 120.500 0.001 0.000 2.535 111 R HA 0.377 4.717 4.340 0.001 0.000 0.323 111 R C -0.588 175.724 176.300 0.020 0.000 0.979 111 R CA -0.363 55.743 56.100 0.009 0.000 1.120 111 R CB 0.621 30.919 30.300 -0.003 0.000 1.306 111 R HN -0.067 nan 8.270 nan 0.000 0.540 112 V N 1.282 121.206 119.914 0.018 0.000 2.588 112 V HA 0.321 4.441 4.120 0.001 0.000 0.304 112 V C -0.919 175.195 176.094 0.033 0.000 1.042 112 V CA -0.781 61.534 62.300 0.025 0.000 0.877 112 V CB 2.034 33.861 31.823 0.008 0.000 0.996 112 V HN 0.263 nan 8.190 nan 0.000 0.425 113 E N 3.474 123.703 120.200 0.048 0.000 2.155 113 E HA 0.552 4.902 4.350 0.001 0.000 0.264 113 E C -1.616 175.003 176.600 0.032 0.000 0.886 113 E CA -0.500 55.932 56.400 0.053 0.000 0.752 113 E CB 1.950 31.708 29.700 0.097 0.000 1.133 113 E HN 0.486 nan 8.360 nan 0.000 0.414 114 V N 5.924 125.849 119.914 0.020 0.000 2.334 114 V HA 0.324 4.444 4.120 0.001 0.000 0.267 114 V C 0.171 176.265 176.094 0.000 0.000 1.040 114 V CA -0.448 61.854 62.300 0.005 0.000 0.866 114 V CB 0.742 32.569 31.823 0.006 0.000 1.019 114 V HN 0.625 nan 8.190 nan 0.000 0.468 115 R N 3.016 123.506 120.500 -0.017 0.000 2.221 115 R HA 0.499 4.840 4.340 0.001 0.000 0.327 115 R C -0.033 176.244 176.300 -0.039 0.000 1.033 115 R CA -0.274 55.812 56.100 -0.024 0.000 0.887 115 R CB 1.195 31.470 30.300 -0.042 0.000 1.057 115 R HN 0.646 nan 8.270 nan 0.000 0.455 116 T N 1.406 115.943 114.554 -0.028 0.000 2.907 116 T HA 0.704 5.054 4.350 0.001 0.000 0.284 116 T C 0.266 174.941 174.700 -0.042 0.000 1.004 116 T CA -0.230 61.851 62.100 -0.033 0.000 1.063 116 T CB 1.758 70.612 68.868 -0.023 0.000 0.992 116 T HN 0.842 nan 8.240 nan 0.000 0.483 117 G N 0.937 109.709 108.800 -0.048 0.000 2.357 117 G HA2 0.072 4.033 3.960 0.001 0.000 0.643 117 G HA3 0.072 4.033 3.960 0.001 0.000 0.643 117 G C -1.175 173.689 174.900 -0.061 0.000 1.358 117 G CA -1.344 43.726 45.100 -0.050 0.000 0.986 117 G HN 0.806 nan 8.290 nan 0.000 0.620 118 L N 1.008 122.199 121.223 -0.053 0.000 2.601 118 L HA 0.254 4.594 4.340 0.001 0.000 0.277 118 L C 2.278 179.096 176.870 -0.087 0.000 1.219 118 L CA 0.338 55.148 54.840 -0.050 0.000 0.915 118 L CB 0.353 42.390 42.059 -0.037 0.000 1.160 118 L HN 1.131 nan 8.230 nan 0.000 0.494 119 A N 4.944 127.710 122.820 -0.091 0.000 1.903 119 A HA -0.194 4.126 4.320 0.001 0.000 0.219 119 A C 2.029 179.473 177.584 -0.233 0.000 1.191 119 A CA 1.701 53.621 52.037 -0.195 0.000 0.638 119 A CB -0.526 18.309 19.000 -0.274 0.000 0.823 119 A HN 0.817 nan 8.150 nan 0.000 0.451 120 L N -0.709 120.438 121.223 -0.127 0.000 2.079 120 L HA -0.221 4.120 4.340 0.001 0.000 0.210 120 L C 2.174 178.875 176.870 -0.282 0.000 1.081 120 L CA 1.554 56.262 54.840 -0.220 0.000 0.752 120 L CB -0.711 41.311 42.059 -0.061 0.000 0.896 120 L HN 0.345 nan 8.230 nan 0.000 0.433 121 D N -0.491 119.807 120.400 -0.170 0.000 2.097 121 D HA -0.131 4.510 4.640 0.001 0.000 0.197 121 D C 2.411 178.603 176.300 -0.180 0.000 0.984 121 D CA 1.369 55.284 54.000 -0.142 0.000 0.826 121 D CB -0.068 40.683 40.800 -0.083 0.000 0.973 121 D HN 0.137 nan 8.370 nan 0.000 0.460 122 S N 0.410 115.995 115.700 -0.192 0.000 2.368 122 S HA -0.072 4.398 4.470 0.001 0.000 0.225 122 S C 2.215 176.652 174.600 -0.271 0.000 1.030 122 S CA 0.477 58.564 58.200 -0.189 0.000 0.999 122 S CB -0.221 62.870 63.200 -0.181 0.000 0.844 122 S HN 0.228 nan 8.310 nan 0.000 0.459 123 L N 1.397 122.360 121.223 -0.434 0.000 2.046 123 L HA -0.181 4.160 4.340 0.001 0.000 0.208 123 L C 2.809 179.298 176.870 -0.634 0.000 1.077 123 L CA 1.256 55.725 54.840 -0.620 0.000 0.747 123 L CB -0.543 40.883 42.059 -1.056 0.000 0.896 123 L HN 0.366 nan 8.230 nan 0.000 0.432 124 Q N -0.497 118.939 119.800 -0.608 0.000 2.124 124 Q HA -0.253 4.088 4.340 0.001 0.000 0.202 124 Q C 2.232 178.191 176.000 -0.068 0.000 0.977 124 Q CA 1.444 57.080 55.803 -0.278 0.000 0.850 124 Q CB -0.129 28.526 28.738 -0.139 0.000 0.901 124 Q HN 0.601 nan 8.270 nan 0.000 0.429 125 Q N 0.318 120.071 119.800 -0.078 0.000 2.119 125 Q HA -0.103 4.237 4.340 0.001 0.000 0.201 125 Q C 2.052 178.103 176.000 0.085 0.000 0.972 125 Q CA 0.977 56.787 55.803 0.011 0.000 0.847 125 Q CB -0.001 28.739 28.738 0.004 0.000 0.903 125 Q HN 0.396 nan 8.270 nan 0.000 0.433 126 I N 0.588 121.180 120.570 0.036 0.000 2.315 126 I HA -0.224 3.946 4.170 0.001 0.000 0.248 126 I C 2.433 178.679 176.117 0.216 0.000 1.117 126 I CA 0.941 62.304 61.300 0.105 0.000 1.404 126 I CB -0.226 37.689 38.000 -0.141 0.000 1.071 126 I HN 0.265 nan 8.210 nan 0.000 0.419 127 E N 1.258 121.560 120.200 0.171 0.000 2.274 127 E HA -0.156 4.194 4.350 0.001 0.000 0.194 127 E C 1.219 177.925 176.600 0.178 0.000 0.996 127 E CA 0.928 57.468 56.400 0.233 0.000 0.840 127 E CB -0.059 29.867 29.700 0.377 0.000 0.772 127 E HN 0.612 nan 8.360 nan 0.000 0.491 128 N N -0.009 118.780 118.700 0.147 0.000 2.336 128 N HA 0.022 4.763 4.740 0.001 0.000 0.189 128 N C -0.091 175.480 175.510 0.102 0.000 1.113 128 N CA -0.114 53.002 53.050 0.110 0.000 0.858 128 N CB 0.569 39.107 38.487 0.085 0.000 0.970 128 N HN 0.111 nan 8.380 nan 0.000 0.471 129 E N -0.043 120.247 120.200 0.149 0.000 2.303 129 E HA 0.255 4.605 4.350 0.001 0.000 0.254 129 E C -0.086 176.553 176.600 0.064 0.000 0.979 129 E CA -0.668 55.794 56.400 0.104 0.000 0.843 129 E CB 0.908 30.698 29.700 0.150 0.000 1.245 129 E HN -0.143 nan 8.360 nan 0.000 0.413 130 K N -0.028 120.333 120.400 -0.064 0.000 2.569 130 K HA 0.071 4.391 4.320 0.001 0.000 0.193 130 K C -0.651 175.884 176.600 -0.109 0.000 1.026 130 K CA 0.151 56.387 56.287 -0.086 0.000 1.093 130 K CB -0.598 31.832 32.500 -0.118 0.000 0.849 130 K HN 0.297 nan 8.250 nan 0.000 0.509 131 Y N 2.690 122.954 120.300 -0.059 0.000 2.721 131 Y HA -0.101 4.449 4.550 0.001 0.000 0.329 131 Y C 1.048 176.816 175.900 -0.220 0.000 1.211 131 Y CA 0.189 58.200 58.100 -0.149 0.000 1.512 131 Y CB 0.152 38.528 38.460 -0.139 0.000 1.249 131 Y HN 0.079 nan 8.280 nan 0.000 0.549 132 E N 5.276 125.404 120.200 -0.120 0.000 2.391 132 E HA 0.168 4.518 4.350 0.001 0.000 0.255 132 E C -2.285 174.144 176.600 -0.286 0.000 1.187 132 E CA -1.912 54.401 56.400 -0.145 0.000 0.941 132 E CB -0.131 29.501 29.700 -0.113 0.000 1.010 132 E HN 0.355 nan 8.360 nan 0.000 0.458 133 P HA 0.015 nan 4.420 nan 0.000 0.269 133 P C -0.568 176.615 177.300 -0.196 0.000 1.209 133 P CA 0.330 63.347 63.100 -0.138 0.000 0.776 133 P CB 0.193 31.883 31.700 -0.017 0.000 0.876 134 F N 1.204 121.199 119.950 0.076 0.000 2.389 134 F HA 0.099 4.626 4.527 0.001 0.000 0.337 134 F C 1.692 177.549 175.800 0.094 0.000 1.112 134 F CA 0.477 58.531 58.000 0.089 0.000 1.192 134 F CB 0.339 39.389 39.000 0.083 0.000 1.185 134 F HN 0.334 nan 8.300 nan 0.000 0.552 135 D N 1.091 121.669 120.400 0.297 0.000 2.271 135 D HA -0.019 4.621 4.640 0.001 0.000 0.206 135 D C -0.304 176.176 176.300 0.300 0.000 0.967 135 D CA 1.162 55.302 54.000 0.233 0.000 0.867 135 D CB 0.303 41.222 40.800 0.199 0.000 0.960 135 D HN 0.235 nan 8.370 nan 0.000 0.509 136 F N 0.638 120.687 119.950 0.166 0.000 2.596 136 F HA 0.436 4.964 4.527 0.001 0.000 0.311 136 F C -1.680 174.190 175.800 0.116 0.000 1.116 136 F CA -0.973 57.102 58.000 0.126 0.000 0.957 136 F CB 1.573 40.626 39.000 0.088 0.000 1.250 136 F HN -0.344 nan 8.300 nan 0.000 0.444 137 I N 6.161 126.793 120.570 0.103 0.000 2.499 137 I HA 0.319 4.489 4.170 0.001 0.000 0.288 137 I C -1.673 174.567 176.117 0.206 0.000 1.048 137 I CA -0.822 60.555 61.300 0.129 0.000 1.062 137 I CB 2.121 40.130 38.000 0.016 0.000 1.238 137 I HN 0.436 nan 8.210 nan 0.000 0.426 138 F N 7.840 127.862 119.950 0.119 0.000 2.444 138 F HA 0.646 5.174 4.527 0.001 0.000 0.342 138 F C -0.833 175.009 175.800 0.070 0.000 1.121 138 F CA -1.018 57.063 58.000 0.135 0.000 0.997 138 F CB 1.021 40.141 39.000 0.201 0.000 1.130 138 F HN 0.183 nan 8.300 nan 0.000 0.454 139 I N 5.531 125.809 120.570 -0.487 0.000 2.355 139 I HA 0.252 4.423 4.170 0.001 0.000 0.288 139 I C -1.053 174.650 176.117 -0.690 0.000 0.999 139 I CA -0.441 60.600 61.300 -0.431 0.000 1.163 139 I CB 1.548 39.515 38.000 -0.055 0.000 1.316 139 I HN 0.455 nan 8.210 nan 0.000 0.454 140 D N 6.021 126.062 120.400 -0.599 0.000 2.513 140 D HA 0.580 5.221 4.640 0.001 0.000 0.295 140 D C -0.488 175.725 176.300 -0.146 0.000 1.202 140 D CA -0.070 53.696 54.000 -0.391 0.000 0.849 140 D CB 0.837 41.405 40.800 -0.386 0.000 1.116 140 D HN 0.595 nan 8.370 nan 0.000 0.502 141 A N 1.180 123.967 122.820 -0.055 0.000 2.616 141 A HA 0.474 4.794 4.320 0.001 0.000 0.253 141 A C 1.040 178.630 177.584 0.010 0.000 1.239 141 A CA -0.486 51.579 52.037 0.047 0.000 0.914 141 A CB 0.698 19.877 19.000 0.298 0.000 1.454 141 A HN 0.302 nan 8.150 nan 0.000 0.460 142 D N -1.230 119.180 120.400 0.017 0.000 2.095 142 D HA -0.177 4.463 4.640 0.001 0.000 0.264 142 D C 0.879 177.125 176.300 -0.090 0.000 1.305 142 D CA 2.347 56.323 54.000 -0.040 0.000 1.096 142 D CB 0.168 40.929 40.800 -0.065 0.000 1.843 142 D HN 0.449 nan 8.370 nan 0.000 0.618 143 K N -1.602 118.701 120.400 -0.161 0.000 1.730 143 K HA -0.015 4.305 4.320 0.001 0.000 0.106 143 K C 1.171 177.623 176.600 -0.247 0.000 2.380 143 K CA 0.787 56.951 56.287 -0.205 0.000 1.129 143 K CB -1.049 31.379 32.500 -0.120 0.000 2.650 143 K HN 0.136 nan 8.250 nan 0.000 0.393 144 Q N 0.512 120.198 119.800 -0.191 0.000 2.435 144 Q HA 0.126 4.467 4.340 0.001 0.000 0.207 144 Q C 0.492 176.333 176.000 -0.265 0.000 0.956 144 Q CA 1.470 57.163 55.803 -0.182 0.000 0.917 144 Q CB -0.013 28.651 28.738 -0.124 0.000 0.997 144 Q HN 0.483 nan 8.270 nan 0.000 0.497 145 N N -0.449 118.035 118.700 -0.360 0.000 2.356 145 N HA 0.007 4.748 4.740 0.001 0.000 0.178 145 N C 1.128 176.219 175.510 -0.698 0.000 1.075 145 N CA -0.162 52.503 53.050 -0.643 0.000 0.889 145 N CB 0.275 38.268 38.487 -0.823 0.000 0.999 145 N HN 0.162 nan 8.380 nan 0.000 0.464 146 N N 1.732 120.111 118.700 -0.536 0.000 2.061 146 N HA -0.109 4.631 4.740 0.001 0.000 0.193 146 N C -1.049 174.181 175.510 -0.467 0.000 1.030 146 N CA 1.428 54.096 53.050 -0.637 0.000 0.856 146 N CB -1.289 36.436 38.487 -1.270 0.000 1.023 146 N HN 0.230 nan 8.380 nan 0.000 0.424 147 P HA -0.081 nan 4.420 nan 0.000 0.214 147 P C 1.185 178.551 177.300 0.111 0.000 1.163 147 P CA 1.888 64.985 63.100 -0.006 0.000 0.883 147 P CB -0.122 31.558 31.700 -0.032 0.000 0.788 148 A N -1.229 121.577 122.820 -0.023 0.000 1.865 148 A HA -0.240 4.080 4.320 0.001 0.000 0.217 148 A C 2.099 179.870 177.584 0.312 0.000 1.191 148 A CA 1.651 53.746 52.037 0.096 0.000 0.623 148 A CB -2.069 16.923 19.000 -0.014 0.000 0.826 148 A HN 0.110 nan 8.150 nan 0.000 0.444 149 Y N -1.309 119.086 120.300 0.158 0.000 2.274 149 Y HA -0.150 4.401 4.550 0.001 0.000 0.290 149 Y C 2.129 178.148 175.900 0.198 0.000 1.145 149 Y CA 0.447 58.641 58.100 0.156 0.000 1.203 149 Y CB -1.271 37.212 38.460 0.038 0.000 0.984 149 Y HN 0.473 nan 8.280 nan 0.000 0.533 150 F N 1.304 121.410 119.950 0.259 0.000 2.113 150 F HA -0.123 4.404 4.527 0.000 0.000 0.297 150 F C 2.087 177.986 175.800 0.166 0.000 1.103 150 F CA 1.523 59.659 58.000 0.227 0.000 1.248 150 F CB -0.165 39.023 39.000 0.313 0.000 0.999 150 F HN -0.132 nan 8.300 nan 0.000 0.475 151 E N -0.334 119.875 120.200 0.016 0.000 2.110 151 E HA -0.246 4.105 4.350 0.001 0.000 0.193 151 E C 2.105 178.568 176.600 -0.229 0.000 0.988 151 E CA 1.511 57.797 56.400 -0.189 0.000 0.804 151 E CB -0.904 28.758 29.700 -0.063 0.000 0.745 151 E HN 0.630 nan 8.360 nan 0.000 0.458 152 W N 1.036 122.319 121.300 -0.028 0.000 2.418 152 W HA -0.064 4.596 4.660 0.000 0.000 0.292 152 W C 2.524 179.007 176.519 -0.060 0.000 1.213 152 W CA 1.292 58.628 57.345 -0.015 0.000 1.283 152 W CB -0.222 29.265 29.460 0.045 0.000 1.119 152 W HN 0.072 nan 8.180 nan 0.000 0.542 153 A N -0.039 122.851 122.820 0.118 0.000 1.883 153 A HA -0.224 4.096 4.320 0.001 0.000 0.217 153 A C 1.960 179.512 177.584 -0.052 0.000 1.186 153 A CA 1.546 53.598 52.037 0.024 0.000 0.624 153 A CB -1.091 17.903 19.000 -0.009 0.000 0.822 153 A HN 0.318 nan 8.150 nan 0.000 0.444 154 L N -0.990 120.086 121.223 -0.244 0.000 2.012 154 L HA -0.205 4.135 4.340 0.001 0.000 0.210 154 L C 2.616 179.412 176.870 -0.122 0.000 1.073 154 L CA 1.707 56.399 54.840 -0.248 0.000 0.748 154 L CB -0.318 41.490 42.059 -0.419 0.000 0.891 154 L HN 0.293 nan 8.230 nan 0.000 0.431 155 K N 0.271 120.585 120.400 -0.144 0.000 2.113 155 K HA -0.149 4.171 4.320 0.001 0.000 0.208 155 K C 1.645 178.264 176.600 0.032 0.000 1.047 155 K CA 1.382 57.597 56.287 -0.121 0.000 0.928 155 K CB -0.305 32.007 32.500 -0.314 0.000 0.716 155 K HN 0.367 nan 8.250 nan 0.000 0.446 156 L N 0.496 121.802 121.223 0.140 0.000 2.685 156 L HA 0.107 4.448 4.340 0.001 0.000 0.233 156 L C 0.483 177.489 176.870 0.227 0.000 1.173 156 L CA -0.293 54.692 54.840 0.242 0.000 0.961 156 L CB 0.464 42.776 42.059 0.421 0.000 1.217 156 L HN -0.128 nan 8.230 nan 0.000 0.478 157 S N 0.016 115.787 115.700 0.118 0.000 2.768 157 S HA 0.807 5.277 4.470 0.001 0.000 0.300 157 S C -0.242 174.390 174.600 0.054 0.000 1.122 157 S CA -0.723 57.535 58.200 0.098 0.000 0.995 157 S CB 1.695 64.925 63.200 0.050 0.000 1.195 157 S HN 0.327 nan 8.310 nan 0.000 0.547 158 R N -1.003 119.526 120.500 0.049 0.000 2.781 158 R HA 0.617 4.957 4.340 0.001 0.000 0.269 158 R C -3.560 172.758 176.300 0.031 0.000 1.025 158 R CA -2.135 53.983 56.100 0.031 0.000 0.914 158 R CB -1.086 29.231 30.300 0.029 0.000 1.236 158 R HN 0.204 nan 8.270 nan 0.000 0.465 159 P HA 0.140 nan 4.420 nan 0.000 0.263 159 P C 0.366 177.686 177.300 0.033 0.000 1.195 159 P CA 1.589 64.704 63.100 0.025 0.000 0.762 159 P CB 0.701 32.413 31.700 0.019 0.000 0.799 160 G N 1.781 110.603 108.800 0.036 0.000 2.213 160 G HA2 -0.205 3.756 3.960 0.001 0.000 0.226 160 G HA3 -0.205 3.756 3.960 0.001 0.000 0.226 160 G C 0.398 175.328 174.900 0.051 0.000 0.992 160 G CA -0.219 44.907 45.100 0.042 0.000 0.632 160 G HN 0.552 nan 8.290 nan 0.000 0.511 161 T N 1.595 116.179 114.554 0.051 0.000 2.928 161 T HA 0.412 4.762 4.350 0.001 0.000 0.305 161 T C 0.609 175.315 174.700 0.011 0.000 1.035 161 T CA 0.371 62.504 62.100 0.056 0.000 1.145 161 T CB 1.848 70.756 68.868 0.067 0.000 0.963 161 T HN 0.473 nan 8.240 nan 0.000 0.545 162 V N 5.574 125.457 119.914 -0.052 0.000 2.439 162 V HA 0.435 4.555 4.120 0.001 0.000 0.282 162 V C 0.234 176.128 176.094 -0.333 0.000 1.039 162 V CA -0.553 61.625 62.300 -0.203 0.000 0.913 162 V CB 1.111 32.729 31.823 -0.340 0.000 0.983 162 V HN 0.719 nan 8.190 nan 0.000 0.460 163 I N 5.865 126.336 120.570 -0.164 0.000 2.410 163 I HA 0.449 4.619 4.170 0.001 0.000 0.286 163 I C -0.957 175.185 176.117 0.041 0.000 1.009 163 I CA -0.469 60.796 61.300 -0.059 0.000 1.111 163 I CB 1.791 39.856 38.000 0.107 0.000 1.262 163 I HN 0.315 nan 8.210 nan 0.000 0.443 164 I N 5.073 125.694 120.570 0.085 0.000 2.378 164 I HA 0.524 4.694 4.170 0.001 0.000 0.291 164 I C 0.473 176.797 176.117 0.346 0.000 0.992 164 I CA -0.411 61.075 61.300 0.310 0.000 1.154 164 I CB 1.462 39.724 38.000 0.438 0.000 1.315 164 I HN 0.621 nan 8.210 nan 0.000 0.448 165 G N 5.056 114.063 108.800 0.345 0.000 2.683 165 G HA2 0.406 4.367 3.960 0.001 0.000 0.299 165 G HA3 0.406 4.367 3.960 0.001 0.000 0.299 165 G C -0.812 174.271 174.900 0.305 0.000 1.432 165 G CA -0.416 44.839 45.100 0.258 0.000 0.978 165 G HN 0.429 nan 8.290 nan 0.000 0.513 166 D N 0.871 121.372 120.400 0.168 0.000 2.389 166 D HA 0.115 4.755 4.640 0.001 0.000 0.247 166 D C 0.742 177.162 176.300 0.200 0.000 1.128 166 D CA 0.217 54.352 54.000 0.225 0.000 0.884 166 D CB 2.151 43.023 40.800 0.120 0.000 1.194 166 D HN 0.426 nan 8.370 nan 0.000 0.441 167 N N 0.118 118.964 118.700 0.242 0.000 2.784 167 N HA 0.217 4.957 4.740 0.001 0.000 0.227 167 N C -0.752 174.838 175.510 0.135 0.000 1.109 167 N CA 0.153 53.316 53.050 0.187 0.000 1.184 167 N CB 0.600 39.238 38.487 0.251 0.000 1.554 167 N HN 0.152 nan 8.380 nan 0.000 0.589 168 V N 0.677 120.686 119.914 0.158 0.000 3.007 168 V HA 0.453 4.573 4.120 0.001 0.000 0.311 168 V C -0.896 175.278 176.094 0.133 0.000 1.120 168 V CA -0.986 61.387 62.300 0.122 0.000 0.980 168 V CB 2.083 33.967 31.823 0.102 0.000 1.033 168 V HN -0.067 nan 8.190 nan 0.000 0.429 169 V N 4.945 124.926 119.914 0.111 0.000 2.385 169 V HA 0.541 4.662 4.120 0.001 0.000 0.269 169 V C 0.320 176.478 176.094 0.106 0.000 1.043 169 V CA -0.450 61.917 62.300 0.113 0.000 0.906 169 V CB 0.870 32.743 31.823 0.084 0.000 0.995 169 V HN 0.984 nan 8.190 nan 0.000 0.467 188 R N 1.817 122.417 120.500 0.167 0.000 2.096 188 R HA 0.013 4.354 4.340 0.001 0.000 0.235 188 R C 2.109 178.485 176.300 0.127 0.000 1.127 188 R CA 1.421 57.618 56.100 0.161 0.000 0.968 188 R CB -0.201 30.148 30.300 0.081 0.000 0.861 188 R HN 0.379 nan 8.270 nan 0.000 0.440 189 R N -0.337 120.218 120.500 0.091 0.000 2.115 189 R HA -0.091 4.250 4.340 0.001 0.000 0.230 189 R C 2.016 178.367 176.300 0.085 0.000 1.111 189 R CA 0.967 57.108 56.100 0.069 0.000 0.976 189 R CB -0.274 30.056 30.300 0.050 0.000 0.870 189 R HN 0.157 nan 8.270 nan 0.000 0.445 190 F N 0.277 120.149 119.950 -0.131 0.000 2.234 190 F HA -0.122 4.405 4.527 0.000 0.000 0.299 190 F C 1.312 176.911 175.800 -0.336 0.000 1.087 190 F CA 0.964 58.804 58.000 -0.266 0.000 1.340 190 F CB -0.208 38.566 39.000 -0.377 0.000 1.031 190 F HN -0.089 nan 8.300 nan 0.000 0.500 191 Y N 0.546 120.705 120.300 -0.236 0.000 2.365 191 Y HA -0.002 4.549 4.550 0.001 0.000 0.293 191 Y C 2.335 178.094 175.900 -0.235 0.000 1.119 191 Y CA 1.173 59.062 58.100 -0.352 0.000 1.203 191 Y CB -0.672 37.652 38.460 -0.226 0.000 1.026 191 Y HN 0.131 nan 8.280 nan 0.000 0.549 192 E N 0.233 120.439 120.200 0.010 0.000 2.106 192 E HA -0.189 4.162 4.350 0.001 0.000 0.192 192 E C 2.133 178.709 176.600 -0.040 0.000 0.984 192 E CA 0.986 57.382 56.400 -0.006 0.000 0.806 192 E CB -0.255 29.453 29.700 0.014 0.000 0.750 192 E HN 0.433 nan 8.360 nan 0.000 0.458 193 L N 1.136 122.322 121.223 -0.062 0.000 1.976 193 L HA -0.212 4.128 4.340 0.001 0.000 0.209 193 L C 2.192 178.985 176.870 -0.128 0.000 1.071 193 L CA 1.229 56.038 54.840 -0.052 0.000 0.746 193 L CB -0.169 41.891 42.059 0.001 0.000 0.890 193 L HN 0.112 nan 8.230 nan 0.000 0.432 194 I N 0.921 121.285 120.570 -0.342 0.000 2.163 194 I HA -0.275 3.895 4.170 0.001 0.000 0.243 194 I C 2.941 178.969 176.117 -0.148 0.000 1.085 194 I CA 1.635 62.691 61.300 -0.407 0.000 1.347 194 I CB -1.988 35.655 38.000 -0.595 0.000 1.044 194 I HN 0.382 nan 8.210 nan 0.000 0.408 195 A N 0.641 123.395 122.820 -0.109 0.000 2.024 195 A HA -0.020 4.300 4.320 0.001 0.000 0.220 195 A C 2.213 179.782 177.584 -0.024 0.000 1.164 195 A CA 1.681 53.687 52.037 -0.052 0.000 0.643 195 A CB -0.577 18.399 19.000 -0.041 0.000 0.806 195 A HN 0.442 nan 8.150 nan 0.000 0.451 196 A N -0.902 121.907 122.820 -0.019 0.000 2.379 196 A HA 0.377 4.697 4.320 0.001 0.000 0.236 196 A C 0.525 178.129 177.584 0.033 0.000 1.272 196 A CA 0.375 52.416 52.037 0.007 0.000 0.886 196 A CB -0.109 18.896 19.000 0.009 0.000 0.962 196 A HN 0.284 nan 8.150 nan 0.000 0.504 197 E N 0.443 120.673 120.200 0.049 0.000 2.256 197 E HA 0.415 4.765 4.350 0.001 0.000 0.243 197 E C -2.279 174.370 176.600 0.082 0.000 0.925 197 E CA -2.425 54.037 56.400 0.104 0.000 0.748 197 E CB 1.006 30.852 29.700 0.243 0.000 1.206 197 E HN 0.072 nan 8.360 nan 0.000 0.428 198 P HA -0.080 nan 4.420 nan 0.000 0.225 198 P C 0.499 177.824 177.300 0.041 0.000 1.148 198 P CA 0.846 63.968 63.100 0.037 0.000 0.779 198 P CB 0.257 31.971 31.700 0.024 0.000 0.780 199 R N -1.133 119.397 120.500 0.050 0.000 2.316 199 R HA 0.098 4.439 4.340 0.001 0.000 0.202 199 R C 0.246 176.581 176.300 0.057 0.000 1.029 199 R CA 0.379 56.503 56.100 0.039 0.000 1.018 199 R CB -0.064 30.247 30.300 0.018 0.000 0.888 199 R HN 0.130 nan 8.270 nan 0.000 0.471 200 V N -0.812 119.157 119.914 0.091 0.000 3.040 200 V HA 0.301 4.421 4.120 0.001 0.000 0.312 200 V C -0.693 175.446 176.094 0.075 0.000 1.115 200 V CA -0.957 61.408 62.300 0.108 0.000 0.998 200 V CB 2.201 34.154 31.823 0.217 0.000 1.042 200 V HN -0.080 nan 8.190 nan 0.000 0.433 201 S N 1.428 117.165 115.700 0.062 0.000 2.605 201 S HA 0.887 5.358 4.470 0.001 0.000 0.308 201 S C -0.540 174.084 174.600 0.039 0.000 1.113 201 S CA 0.251 58.474 58.200 0.038 0.000 1.049 201 S CB 1.149 64.367 63.200 0.030 0.000 1.001 201 S HN 1.360 nan 8.310 nan 0.000 0.480 202 A N 3.075 125.906 122.820 0.018 0.000 2.530 202 A HA 0.948 5.268 4.320 0.001 0.000 0.288 202 A C -0.263 177.313 177.584 -0.013 0.000 1.172 202 A CA -0.724 51.322 52.037 0.015 0.000 0.733 202 A CB 1.721 20.725 19.000 0.006 0.000 1.320 202 A HN 0.770 nan 8.150 nan 0.000 0.419 203 T N -1.473 113.072 114.554 -0.014 0.000 2.812 203 T HA 0.742 5.093 4.350 0.001 0.000 0.294 203 T C -1.328 173.319 174.700 -0.087 0.000 1.159 203 T CA 0.280 62.344 62.100 -0.061 0.000 1.008 203 T CB 1.606 70.444 68.868 -0.050 0.000 1.289 203 T HN 2.079 nan 8.240 nan 0.000 0.514 204 A N 1.720 124.438 122.820 -0.171 0.000 2.414 204 A HA 0.919 5.239 4.320 0.001 0.000 0.306 204 A C -0.981 176.404 177.584 -0.333 0.000 1.054 204 A CA -0.737 51.157 52.037 -0.240 0.000 0.724 204 A CB 0.821 19.634 19.000 -0.311 0.000 1.267 204 A HN 1.204 nan 8.150 nan 0.000 0.418 205 L N -1.175 119.724 121.223 -0.540 0.000 2.656 205 L HA 0.889 5.229 4.340 0.001 0.000 0.252 205 L C -1.076 175.332 176.870 -0.770 0.000 1.129 205 L CA -1.109 53.380 54.840 -0.585 0.000 0.962 205 L CB 1.635 43.356 42.059 -0.562 0.000 1.565 205 L HN 0.784 nan 8.230 nan 0.000 0.389 206 Q N -0.625 118.873 119.800 -0.503 0.000 2.648 206 Q HA 0.656 4.997 4.340 0.001 0.000 0.300 206 Q C -1.519 174.515 176.000 0.057 0.000 0.954 206 Q CA -0.598 55.090 55.803 -0.191 0.000 0.757 206 Q CB 2.394 31.121 28.738 -0.018 0.000 1.482 206 Q HN 0.754 nan 8.270 nan 0.000 0.437 207 T N -0.795 113.907 114.554 0.245 0.000 2.868 207 T HA 0.430 4.780 4.350 0.001 0.000 0.306 207 T C -1.329 173.444 174.700 0.122 0.000 1.224 207 T CA -0.435 61.776 62.100 0.184 0.000 1.012 207 T CB 2.075 71.029 68.868 0.143 0.000 1.221 207 T HN 0.498 nan 8.240 nan 0.000 0.499 208 V N 2.363 122.246 119.914 -0.053 0.000 2.881 208 V HA 0.815 4.935 4.120 0.001 0.000 0.303 208 V C 0.681 176.648 176.094 -0.211 0.000 1.070 208 V CA 1.006 63.064 62.300 -0.404 0.000 1.074 208 V CB 0.959 32.503 31.823 -0.465 0.000 1.012 208 V HN 1.106 nan 8.190 nan 0.000 0.482 209 G N 2.299 110.955 108.800 -0.241 0.000 2.766 209 G HA2 0.442 4.402 3.960 0.001 0.000 0.288 209 G HA3 0.442 4.402 3.960 0.001 0.000 0.288 209 G C 0.621 175.442 174.900 -0.131 0.000 1.408 209 G CA 0.226 45.249 45.100 -0.128 0.000 0.852 209 G HN 1.113 nan 8.290 nan 0.000 0.487 210 S N -0.633 115.004 115.700 -0.105 0.000 2.383 210 S HA -0.076 4.394 4.470 0.001 0.000 0.229 210 S C 1.137 175.689 174.600 -0.080 0.000 1.030 210 S CA 1.176 59.321 58.200 -0.093 0.000 1.002 210 S CB -0.140 62.995 63.200 -0.108 0.000 0.829 210 S HN 0.455 nan 8.310 nan 0.000 0.467 211 K N 1.969 122.323 120.400 -0.077 0.000 3.109 211 K HA 0.521 4.841 4.320 0.001 0.000 0.214 211 K C 0.406 176.995 176.600 -0.018 0.000 1.196 211 K CA 0.076 56.337 56.287 -0.045 0.000 1.115 211 K CB 0.408 32.881 32.500 -0.045 0.000 1.103 211 K HN 0.527 nan 8.250 nan 0.000 0.467 212 G N 0.581 109.354 108.800 -0.045 0.000 2.498 212 G HA2 -0.235 3.726 3.960 0.001 0.000 0.651 212 G HA3 -0.235 3.726 3.960 0.001 0.000 0.651 212 G C -1.277 173.586 174.900 -0.061 0.000 1.284 212 G CA -1.086 44.015 45.100 0.002 0.000 0.950 212 G HN 0.150 nan 8.290 nan 0.000 0.511 213 Y N 0.646 120.970 120.300 0.040 0.000 2.309 213 Y HA 0.475 5.025 4.550 0.000 0.000 0.327 213 Y C 0.735 176.677 175.900 0.070 0.000 1.172 213 Y CA 0.191 58.318 58.100 0.046 0.000 1.280 213 Y CB 1.013 39.488 38.460 0.025 0.000 1.234 213 Y HN 0.447 nan 8.280 nan 0.000 0.512 214 D N 1.391 121.928 120.400 0.228 0.000 2.329 214 D HA 0.374 5.014 4.640 0.001 0.000 0.232 214 D C 0.076 176.572 176.300 0.327 0.000 1.088 214 D CA -0.114 54.034 54.000 0.246 0.000 0.835 214 D CB 1.099 42.033 40.800 0.223 0.000 1.078 214 D HN 0.717 nan 8.370 nan 0.000 0.495 215 G N 1.770 110.728 108.800 0.264 0.000 2.356 215 G HA2 0.578 4.539 3.960 0.001 0.000 0.298 215 G HA3 0.578 4.539 3.960 0.001 0.000 0.298 215 G C -0.755 174.344 174.900 0.331 0.000 1.145 215 G CA -0.532 44.679 45.100 0.186 0.000 0.850 215 G HN 0.398 nan 8.290 nan 0.000 0.487 216 F N 0.872 120.890 119.950 0.113 0.000 2.668 216 F HA 0.700 5.228 4.527 0.000 0.000 0.309 216 F C -0.838 175.047 175.800 0.142 0.000 1.117 216 F CA -1.704 56.386 58.000 0.149 0.000 0.951 216 F CB 1.155 40.246 39.000 0.152 0.000 1.323 216 F HN 0.551 nan 8.300 nan 0.000 0.451 220 V N 1.319 121.275 119.914 0.070 0.000 2.531 220 V HA 0.495 4.615 4.120 0.001 0.000 0.301 220 V C 0.003 176.130 176.094 0.055 0.000 1.034 220 V CA -0.724 61.606 62.300 0.050 0.000 0.865 220 V CB 1.738 33.587 31.823 0.045 0.000 0.995 220 V HN 0.866 nan 8.190 nan 0.000 0.424 221 V N 4.946 124.887 119.914 0.045 0.000 2.572 221 V HA 0.224 4.344 4.120 0.001 0.000 0.291 221 V C 0.490 176.604 176.094 0.033 0.000 1.039 221 V CA -0.326 61.997 62.300 0.038 0.000 1.055 221 V CB 0.874 32.711 31.823 0.023 0.000 0.969 221 V HN 0.834 nan 8.190 nan 0.000 0.482 222 K N 0.000 120.419 120.400 0.031 0.000 2.780 222 K HA 0.000 4.320 4.320 0.001 0.000 0.191 222 K CA 0.000 56.302 56.287 0.025 0.000 0.838 222 K CB 0.000 32.515 32.500 0.025 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543