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 3aaw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEEAVLTGVA TDKSEAKVTV LGISDKPGEA AKVFRALADA EINIDMVLQN DATA SEQUENCE VSSVEDGTTD ITFTCPRSDG RRAMEILKKL QVQGNWTNVL YDDQVGKVSL DATA SEQUENCE VGAGMKSHPG VTAEFMEALR DVNVNIELIS TSEIRISVLI REDDLDAAAR DATA SEQUENCE ALHEQFQLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 E N 3.275 123.491 120.200 0.026 0.000 2.197 2 E HA -0.153 4.197 4.350 -0.000 0.000 0.184 2 E C -0.237 176.468 176.600 0.174 0.000 1.439 2 E CA 1.288 57.709 56.400 0.035 0.000 0.688 2 E CB -1.805 27.853 29.700 -0.071 0.000 1.090 2 E HN 1.001 nan 8.360 nan 0.000 0.341 3 E N -0.731 119.549 120.200 0.132 0.000 2.231 3 E HA 0.747 5.097 4.350 -0.000 0.000 0.277 3 E C -0.211 176.443 176.600 0.089 0.000 0.999 3 E CA -0.684 55.789 56.400 0.122 0.000 0.827 3 E CB 1.989 31.720 29.700 0.053 0.000 1.101 3 E HN 0.230 nan 8.360 nan 0.000 0.393 4 A N 2.265 125.079 122.820 -0.009 0.000 2.587 4 A HA 0.632 4.952 4.320 -0.000 0.000 0.293 4 A C -1.515 176.000 177.584 -0.115 0.000 1.087 4 A CA -0.769 51.221 52.037 -0.079 0.000 0.692 4 A CB 2.357 21.260 19.000 -0.162 0.000 1.291 4 A HN 0.512 nan 8.150 nan 0.000 0.407 5 V N 1.566 121.424 119.914 -0.093 0.000 2.760 5 V HA 0.679 4.799 4.120 -0.000 0.000 0.309 5 V C -1.894 174.141 176.094 -0.097 0.000 1.077 5 V CA -0.705 61.544 62.300 -0.084 0.000 0.910 5 V CB 1.681 33.474 31.823 -0.049 0.000 1.008 5 V HN 0.782 nan 8.190 nan 0.000 0.424 6 L N 5.837 127.000 121.223 -0.099 0.000 2.298 6 L HA 0.563 4.903 4.340 -0.000 0.000 0.284 6 L C 1.203 178.039 176.870 -0.057 0.000 1.013 6 L CA 0.524 55.294 54.840 -0.117 0.000 0.824 6 L CB 1.186 43.144 42.059 -0.168 0.000 1.221 6 L HN 0.925 nan 8.230 nan 0.000 0.418 7 T N -1.127 113.400 114.554 -0.045 0.000 3.015 7 T HA 0.597 4.947 4.350 -0.000 0.000 0.250 7 T C 0.682 175.391 174.700 0.015 0.000 1.057 7 T CA 0.401 62.494 62.100 -0.012 0.000 1.066 7 T CB 0.630 69.490 68.868 -0.013 0.000 0.959 7 T HN 0.694 nan 8.240 nan 0.000 0.488 8 G N 0.058 108.866 108.800 0.013 0.000 2.313 8 G HA2 0.453 4.412 3.960 -0.000 0.000 0.296 8 G HA3 0.453 4.412 3.960 -0.000 0.000 0.296 8 G C -2.172 172.745 174.900 0.028 0.000 1.356 8 G CA -0.417 44.715 45.100 0.054 0.000 0.833 8 G HN 0.343 nan 8.290 nan 0.000 0.552 9 V N 0.237 120.174 119.914 0.039 0.000 2.540 9 V HA 0.809 4.929 4.120 -0.000 0.000 0.302 9 V C 0.459 176.568 176.094 0.025 0.000 1.035 9 V CA -0.142 62.137 62.300 -0.035 0.000 0.873 9 V CB 1.173 32.808 31.823 -0.314 0.000 0.992 9 V HN 1.638 nan 8.190 nan 0.000 0.428 10 A N 3.263 126.098 122.820 0.026 0.000 2.337 10 A HA 0.938 5.258 4.320 -0.000 0.000 0.329 10 A C 0.077 177.681 177.584 0.033 0.000 1.146 10 A CA -0.408 51.651 52.037 0.036 0.000 0.800 10 A CB 1.521 20.539 19.000 0.030 0.000 1.220 10 A HN 0.954 nan 8.150 nan 0.000 0.472 11 T N -1.010 113.566 114.554 0.036 0.000 2.924 11 T HA 0.749 5.099 4.350 -0.000 0.000 0.291 11 T C -1.037 173.678 174.700 0.026 0.000 1.045 11 T CA -0.532 61.586 62.100 0.030 0.000 1.015 11 T CB 1.813 70.699 68.868 0.030 0.000 1.103 11 T HN 0.670 nan 8.240 nan 0.000 0.496 12 D N -0.550 119.862 120.400 0.020 0.000 2.717 12 D HA 0.433 5.073 4.640 -0.000 0.000 0.223 12 D C -0.816 175.490 176.300 0.009 0.000 1.240 12 D CA -0.781 53.228 54.000 0.016 0.000 0.801 12 D CB 1.451 42.261 40.800 0.015 0.000 1.556 12 D HN 0.785 nan 8.370 nan 0.000 0.462 13 K N 0.475 120.879 120.400 0.007 0.000 3.054 13 K HA 0.270 4.590 4.320 -0.000 0.000 0.203 13 K C 0.013 176.614 176.600 0.001 0.000 1.126 13 K CA -0.440 55.847 56.287 0.000 0.000 1.023 13 K CB 0.487 32.987 32.500 -0.000 0.000 0.722 13 K HN 0.144 nan 8.250 nan 0.000 0.441 14 S N -0.614 115.090 115.700 0.006 0.000 2.556 14 S HA 0.167 4.637 4.470 -0.000 0.000 0.216 14 S C -0.113 174.495 174.600 0.012 0.000 0.970 14 S CA -0.446 57.761 58.200 0.012 0.000 0.912 14 S CB -0.100 63.110 63.200 0.017 0.000 0.790 14 S HN 0.418 nan 8.310 nan 0.000 0.504 15 E N 0.367 120.566 120.200 -0.001 0.000 2.320 15 E HA 0.755 5.105 4.350 -0.000 0.000 0.264 15 E C -0.993 175.580 176.600 -0.045 0.000 0.923 15 E CA -1.048 55.349 56.400 -0.005 0.000 0.796 15 E CB 2.207 31.906 29.700 -0.002 0.000 1.262 15 E HN 0.337 nan 8.360 nan 0.000 0.428 16 A N 1.525 124.308 122.820 -0.061 0.000 2.337 16 A HA 0.532 4.851 4.320 -0.000 0.000 0.331 16 A C -0.873 176.590 177.584 -0.202 0.000 1.137 16 A CA -0.769 51.161 52.037 -0.178 0.000 0.807 16 A CB 0.810 19.692 19.000 -0.197 0.000 1.250 16 A HN 0.587 nan 8.150 nan 0.000 0.468 17 K N 0.729 120.954 120.400 -0.292 0.000 2.206 17 K HA 0.703 5.023 4.320 -0.000 0.000 0.264 17 K C -1.414 174.947 176.600 -0.399 0.000 0.967 17 K CA -0.555 55.548 56.287 -0.307 0.000 0.844 17 K CB 1.784 34.156 32.500 -0.212 0.000 1.099 17 K HN 0.247 nan 8.250 nan 0.000 0.441 18 V N 2.367 121.927 119.914 -0.591 0.000 2.555 18 V HA 0.385 4.505 4.120 -0.000 0.000 0.302 18 V C -0.588 175.231 176.094 -0.459 0.000 1.038 18 V CA -0.714 61.270 62.300 -0.526 0.000 0.887 18 V CB 1.929 33.310 31.823 -0.736 0.000 0.991 18 V HN 0.943 nan 8.190 nan 0.000 0.434 19 T N 3.500 117.926 114.554 -0.212 0.000 2.809 19 T HA 0.473 4.823 4.350 -0.000 0.000 0.284 19 T C -0.391 174.235 174.700 -0.123 0.000 0.992 19 T CA -0.382 61.634 62.100 -0.141 0.000 0.957 19 T CB 1.590 70.397 68.868 -0.102 0.000 0.942 19 T HN 0.351 nan 8.240 nan 0.000 0.439 20 V N 5.345 125.149 119.914 -0.183 0.000 2.408 20 V HA 0.341 4.461 4.120 -0.000 0.000 0.267 20 V C 0.039 175.947 176.094 -0.310 0.000 1.047 20 V CA -0.579 61.497 62.300 -0.374 0.000 0.937 20 V CB 0.530 31.896 31.823 -0.762 0.000 0.999 20 V HN 0.715 nan 8.190 nan 0.000 0.472 21 L N 4.449 125.553 121.223 -0.198 0.000 2.282 21 L HA 0.662 5.002 4.340 -0.000 0.000 0.288 21 L C 1.076 177.906 176.870 -0.068 0.000 1.033 21 L CA -0.128 54.652 54.840 -0.101 0.000 0.807 21 L CB 1.370 43.415 42.059 -0.023 0.000 1.209 21 L HN 0.910 nan 8.230 nan 0.000 0.423 22 G N 3.791 112.556 108.800 -0.058 0.000 2.248 22 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.263 22 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.263 22 G C -0.267 174.661 174.900 0.046 0.000 1.082 22 G CA -0.107 45.002 45.100 0.015 0.000 0.863 22 G HN 0.587 nan 8.290 nan 0.000 0.495 23 I N 1.573 122.088 120.570 -0.091 0.000 2.474 23 I HA 0.485 4.655 4.170 -0.000 0.000 0.287 23 I C 1.141 177.296 176.117 0.064 0.000 1.048 23 I CA -0.024 61.256 61.300 -0.033 0.000 1.383 23 I CB 0.852 38.689 38.000 -0.271 0.000 1.412 23 I HN 0.471 nan 8.210 nan 0.000 0.531 24 S N 4.332 120.115 115.700 0.137 0.000 2.548 24 S HA 0.105 4.575 4.470 -0.000 0.000 0.277 24 S C -0.135 174.505 174.600 0.067 0.000 1.315 24 S CA -0.791 57.464 58.200 0.092 0.000 1.050 24 S CB 1.162 64.421 63.200 0.097 0.000 0.918 24 S HN 0.642 nan 8.310 nan 0.000 0.497 25 D N 2.338 122.766 120.400 0.046 0.000 2.558 25 D HA 0.245 4.885 4.640 -0.000 0.000 0.221 25 D C -0.035 176.287 176.300 0.037 0.000 1.143 25 D CA -0.328 53.694 54.000 0.037 0.000 1.010 25 D CB -0.449 40.367 40.800 0.026 0.000 1.068 25 D HN 0.750 nan 8.370 nan 0.000 0.511 26 K N 0.643 121.070 120.400 0.044 0.000 2.509 26 K HA 0.707 5.027 4.320 -0.000 0.000 0.266 26 K C -2.952 173.674 176.600 0.043 0.000 0.987 26 K CA -1.982 54.328 56.287 0.039 0.000 0.868 26 K CB 0.726 33.248 32.500 0.038 0.000 1.421 26 K HN -0.202 nan 8.250 nan 0.000 0.444 27 P HA 0.070 nan 4.420 nan 0.000 0.265 27 P C 0.500 177.826 177.300 0.044 0.000 1.193 27 P CA 1.232 64.354 63.100 0.037 0.000 0.765 27 P CB 0.574 32.291 31.700 0.028 0.000 0.823 28 G N 2.163 110.994 108.800 0.051 0.000 2.213 28 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.236 28 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.236 28 G C 1.072 176.016 174.900 0.073 0.000 0.991 28 G CA -0.139 44.995 45.100 0.056 0.000 0.629 28 G HN 0.496 nan 8.290 nan 0.000 0.517 29 E N 0.420 120.670 120.200 0.084 0.000 2.112 29 E HA 0.186 4.536 4.350 -0.000 0.000 0.190 29 E C 2.848 179.510 176.600 0.104 0.000 0.979 29 E CA 1.248 57.715 56.400 0.112 0.000 0.814 29 E CB -0.501 29.273 29.700 0.123 0.000 0.762 29 E HN 0.767 nan 8.360 nan 0.000 0.460 30 A N 1.801 124.681 122.820 0.099 0.000 1.902 30 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 30 A C 2.456 180.143 177.584 0.172 0.000 1.181 30 A CA 2.003 54.119 52.037 0.131 0.000 0.623 30 A CB -0.666 18.472 19.000 0.229 0.000 0.818 30 A HN 0.249 nan 8.150 nan 0.000 0.443 31 A N 0.117 123.033 122.820 0.160 0.000 1.903 31 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 31 A C 2.098 179.740 177.584 0.095 0.000 1.191 31 A CA 2.191 54.313 52.037 0.141 0.000 0.638 31 A CB -0.570 18.485 19.000 0.091 0.000 0.823 31 A HN 0.588 nan 8.150 nan 0.000 0.451 32 K N -0.716 119.728 120.400 0.074 0.000 2.103 32 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 32 K C 1.870 178.488 176.600 0.030 0.000 1.048 32 K CA 1.413 57.738 56.287 0.063 0.000 0.930 32 K CB -0.381 32.175 32.500 0.094 0.000 0.716 32 K HN 0.340 nan 8.250 nan 0.000 0.444 33 V N 0.548 120.428 119.914 -0.056 0.000 2.307 33 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 33 V C 1.864 177.707 176.094 -0.419 0.000 1.045 33 V CA 1.757 63.886 62.300 -0.285 0.000 1.024 33 V CB -0.442 30.989 31.823 -0.654 0.000 0.651 33 V HN 0.203 nan 8.190 nan 0.000 0.449 34 F N -0.426 119.485 119.950 -0.064 0.000 2.569 34 F HA 0.061 4.588 4.527 -0.000 0.000 0.295 34 F C 2.469 178.227 175.800 -0.071 0.000 1.115 34 F CA 0.679 58.610 58.000 -0.116 0.000 1.450 34 F CB -0.181 38.753 39.000 -0.111 0.000 1.107 34 F HN 0.011 nan 8.300 nan 0.000 0.563 35 R N 1.556 122.116 120.500 0.099 0.000 2.075 35 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 35 R C 2.117 178.434 176.300 0.027 0.000 1.126 35 R CA 1.603 57.737 56.100 0.057 0.000 0.963 35 R CB -1.020 29.308 30.300 0.048 0.000 0.858 35 R HN 0.157 nan 8.270 nan 0.000 0.435 36 A N 0.764 123.590 122.820 0.009 0.000 1.865 36 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 36 A C 2.316 179.900 177.584 -0.000 0.000 1.191 36 A CA 1.713 53.753 52.037 0.004 0.000 0.623 36 A CB -0.776 18.229 19.000 0.009 0.000 0.826 36 A HN 0.352 nan 8.150 nan 0.000 0.444 37 L N -0.762 120.444 121.223 -0.028 0.000 2.042 37 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 37 L C 3.119 179.994 176.870 0.008 0.000 1.076 37 L CA 1.155 55.979 54.840 -0.027 0.000 0.749 37 L CB -0.639 41.353 42.059 -0.112 0.000 0.893 37 L HN 0.448 nan 8.230 nan 0.000 0.432 38 A N -0.029 122.803 122.820 0.021 0.000 1.883 38 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 38 A C 1.959 179.554 177.584 0.019 0.000 1.186 38 A CA 2.101 54.152 52.037 0.025 0.000 0.624 38 A CB -0.628 18.392 19.000 0.032 0.000 0.822 38 A HN 0.368 nan 8.150 nan 0.000 0.444 39 D N 0.060 120.471 120.400 0.018 0.000 2.182 39 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 39 D C 1.856 178.165 176.300 0.015 0.000 0.986 39 D CA 1.464 55.473 54.000 0.015 0.000 0.847 39 D CB -0.335 40.472 40.800 0.012 0.000 0.942 39 D HN 0.448 nan 8.370 nan 0.000 0.467 40 A N 0.195 123.026 122.820 0.018 0.000 2.259 40 A HA 0.002 4.322 4.320 -0.000 0.000 0.208 40 A C 0.563 178.162 177.584 0.024 0.000 1.201 40 A CA 0.266 52.316 52.037 0.021 0.000 0.824 40 A CB -0.467 18.549 19.000 0.026 0.000 0.838 40 A HN 0.202 nan 8.150 nan 0.000 0.485 41 E N -0.824 119.389 120.200 0.022 0.000 2.586 41 E HA -0.170 4.180 4.350 -0.000 0.000 0.259 41 E C -0.506 176.112 176.600 0.031 0.000 1.107 41 E CA 0.471 56.885 56.400 0.023 0.000 0.754 41 E CB -1.243 28.469 29.700 0.020 0.000 1.335 41 E HN 0.539 nan 8.360 nan 0.000 0.411 42 I N 1.344 121.936 120.570 0.036 0.000 2.352 42 I HA 0.129 4.299 4.170 -0.000 0.000 0.290 42 I C 0.640 176.786 176.117 0.048 0.000 1.036 42 I CA -0.198 61.134 61.300 0.053 0.000 1.336 42 I CB 0.762 38.805 38.000 0.071 0.000 1.407 42 I HN 0.062 nan 8.210 nan 0.000 0.497 43 N N 7.472 126.204 118.700 0.054 0.000 2.422 43 N HA 0.475 5.215 4.740 -0.000 0.000 0.266 43 N C -0.555 174.997 175.510 0.071 0.000 1.007 43 N CA -0.475 52.603 53.050 0.045 0.000 0.941 43 N CB 0.886 39.395 38.487 0.037 0.000 1.115 43 N HN 0.562 nan 8.380 nan 0.000 0.492 44 I N -0.567 120.041 120.570 0.063 0.000 2.863 44 I HA 0.632 4.802 4.170 -0.000 0.000 0.311 44 I C -0.058 176.101 176.117 0.070 0.000 1.026 44 I CA -0.731 60.636 61.300 0.111 0.000 1.077 44 I CB 2.052 40.135 38.000 0.138 0.000 1.262 44 I HN 0.361 nan 8.210 nan 0.000 0.461 45 D N 2.831 123.288 120.400 0.096 0.000 2.949 45 D HA 0.301 4.941 4.640 -0.000 0.000 0.247 45 D C 0.456 176.787 176.300 0.053 0.000 1.552 45 D CA 0.426 54.457 54.000 0.053 0.000 1.231 45 D CB 0.288 41.116 40.800 0.046 0.000 0.990 45 D HN 0.558 nan 8.370 nan 0.000 0.270 46 M N 0.954 120.599 119.600 0.074 0.000 2.245 46 M HA 0.278 4.758 4.480 -0.000 0.000 0.344 46 M C -0.714 175.655 176.300 0.115 0.000 1.170 46 M CA -0.052 55.285 55.300 0.063 0.000 1.135 46 M CB 1.681 34.310 32.600 0.049 0.000 1.574 46 M HN -0.100 nan 8.290 nan 0.000 0.452 47 V N 5.023 124.978 119.914 0.069 0.000 2.525 47 V HA 0.484 4.604 4.120 -0.000 0.000 0.299 47 V C -0.892 175.245 176.094 0.071 0.000 1.034 47 V CA -0.734 61.634 62.300 0.113 0.000 0.863 47 V CB 1.822 33.650 31.823 0.008 0.000 0.999 47 V HN 0.625 nan 8.190 nan 0.000 0.423 48 L N 4.439 125.717 121.223 0.091 0.000 2.356 48 L HA 0.694 5.034 4.340 -0.000 0.000 0.277 48 L C -0.343 176.561 176.870 0.056 0.000 0.996 48 L CA -0.131 54.738 54.840 0.049 0.000 0.822 48 L CB 1.761 43.835 42.059 0.024 0.000 1.256 48 L HN 0.687 nan 8.230 nan 0.000 0.413 49 Q N 2.741 122.565 119.800 0.040 0.000 2.275 49 Q HA 0.391 4.731 4.340 -0.000 0.000 0.266 49 Q C -1.275 174.733 176.000 0.014 0.000 1.002 49 Q CA -0.547 55.275 55.803 0.031 0.000 0.761 49 Q CB 1.824 30.591 28.738 0.048 0.000 1.255 49 Q HN 0.663 nan 8.270 nan 0.000 0.446 50 N N 1.160 119.863 118.700 0.005 0.000 2.413 50 N HA 0.304 5.044 4.740 -0.000 0.000 0.266 50 N C -0.314 175.198 175.510 0.002 0.000 1.238 50 N CA -0.206 52.844 53.050 0.001 0.000 0.972 50 N CB 1.242 39.728 38.487 -0.002 0.000 1.210 50 N HN 0.469 nan 8.380 nan 0.000 0.547 51 V N -0.239 119.676 119.914 0.002 0.000 2.872 51 V HA 0.254 4.374 4.120 -0.000 0.000 0.307 51 V C 0.700 176.796 176.094 0.004 0.000 1.072 51 V CA -0.790 61.512 62.300 0.004 0.000 1.148 51 V CB -0.095 31.730 31.823 0.003 0.000 0.954 51 V HN 0.685 nan 8.190 nan 0.000 0.490 52 S N 3.115 118.819 115.700 0.006 0.000 2.603 52 S HA 0.469 4.939 4.470 -0.000 0.000 0.268 52 S C 0.322 174.926 174.600 0.007 0.000 1.317 52 S CA -0.058 58.147 58.200 0.007 0.000 1.012 52 S CB 0.919 64.126 63.200 0.012 0.000 0.926 52 S HN 1.848 nan 8.310 nan 0.000 0.539 53 S N 0.931 116.636 115.700 0.008 0.000 2.584 53 S HA 0.315 4.785 4.470 -0.000 0.000 0.273 53 S C 1.009 175.615 174.600 0.010 0.000 1.311 53 S CA -0.827 57.378 58.200 0.008 0.000 1.034 53 S CB 0.986 64.191 63.200 0.008 0.000 0.939 53 S HN 0.603 nan 8.310 nan 0.000 0.513 54 V N 1.932 121.852 119.914 0.009 0.000 2.427 54 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 54 V C 2.736 178.836 176.094 0.010 0.000 1.051 54 V CA 2.093 64.399 62.300 0.009 0.000 1.048 54 V CB -1.162 30.665 31.823 0.008 0.000 0.666 54 V HN 1.051 nan 8.190 nan 0.000 0.456 55 E N 0.924 121.130 120.200 0.010 0.000 2.058 55 E HA -0.268 4.081 4.350 -0.000 0.000 0.194 55 E C 1.216 177.824 176.600 0.014 0.000 0.997 55 E CA 1.892 58.298 56.400 0.011 0.000 0.801 55 E CB 0.054 29.760 29.700 0.010 0.000 0.746 55 E HN 0.914 nan 8.360 nan 0.000 0.450 56 D N -3.010 117.399 120.400 0.016 0.000 2.556 56 D HA 0.177 4.817 4.640 -0.000 0.000 0.237 56 D C 0.660 176.974 176.300 0.024 0.000 1.296 56 D CA 0.355 54.368 54.000 0.020 0.000 0.807 56 D CB 0.603 41.417 40.800 0.023 0.000 1.084 56 D HN 0.208 nan 8.370 nan 0.000 0.510 57 G N 0.691 109.503 108.800 0.021 0.000 2.283 57 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.280 57 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.280 57 G C 0.369 175.285 174.900 0.028 0.000 1.029 57 G CA 0.898 46.011 45.100 0.023 0.000 0.840 57 G HN 0.897 nan 8.290 nan 0.000 0.505 58 T N -3.754 110.815 114.554 0.025 0.000 2.916 58 T HA 0.845 5.195 4.350 -0.000 0.000 0.292 58 T C -0.267 174.438 174.700 0.009 0.000 1.064 58 T CA 0.282 62.398 62.100 0.026 0.000 1.011 58 T CB 3.158 72.048 68.868 0.036 0.000 1.152 58 T HN 0.842 nan 8.240 nan 0.000 0.510 59 T N -0.520 114.031 114.554 -0.005 0.000 2.654 59 T HA 0.567 4.917 4.350 -0.000 0.000 0.289 59 T C -1.896 172.773 174.700 -0.052 0.000 1.062 59 T CA -0.642 61.447 62.100 -0.019 0.000 1.041 59 T CB 1.613 70.475 68.868 -0.010 0.000 1.417 59 T HN 0.759 nan 8.240 nan 0.000 0.510 60 D N 0.926 121.294 120.400 -0.054 0.000 2.457 60 D HA 0.564 5.204 4.640 -0.000 0.000 0.240 60 D C -0.787 175.473 176.300 -0.066 0.000 1.041 60 D CA -0.238 53.711 54.000 -0.085 0.000 0.861 60 D CB 1.807 42.569 40.800 -0.062 0.000 1.394 60 D HN 0.448 nan 8.370 nan 0.000 0.473 61 I N 1.161 121.675 120.570 -0.093 0.000 2.439 61 I HA 0.189 4.359 4.170 -0.000 0.000 0.285 61 I C -0.320 175.819 176.117 0.037 0.000 1.021 61 I CA -0.341 60.956 61.300 -0.006 0.000 1.091 61 I CB 1.957 39.940 38.000 -0.028 0.000 1.242 61 I HN 0.021 nan 8.210 nan 0.000 0.439 62 T N 6.568 121.170 114.554 0.081 0.000 2.859 62 T HA 0.695 5.045 4.350 -0.000 0.000 0.281 62 T C -0.638 174.186 174.700 0.207 0.000 1.005 62 T CA -0.327 61.800 62.100 0.045 0.000 1.025 62 T CB 1.129 69.984 68.868 -0.021 0.000 0.977 62 T HN 0.397 nan 8.240 nan 0.000 0.458 63 F N -0.489 119.492 119.950 0.052 0.000 2.626 63 F HA 0.815 5.342 4.527 0.000 0.000 0.311 63 F C -0.184 175.648 175.800 0.053 0.000 1.088 63 F CA -1.224 56.830 58.000 0.090 0.000 0.949 63 F CB 1.037 40.155 39.000 0.197 0.000 1.322 63 F HN 0.537 nan 8.300 nan 0.000 0.461 64 T N -0.288 114.384 114.554 0.197 0.000 2.888 64 T HA 0.789 5.139 4.350 -0.000 0.000 0.284 64 T C -0.513 174.318 174.700 0.219 0.000 1.017 64 T CA -0.456 61.695 62.100 0.085 0.000 1.022 64 T CB 1.162 70.054 68.868 0.041 0.000 1.013 64 T HN 1.623 nan 8.240 nan 0.000 0.465 65 C N -0.010 119.380 119.300 0.151 0.000 3.318 65 C HA 0.831 5.291 4.460 -0.000 0.000 0.322 65 C C -3.125 171.928 174.990 0.104 0.000 1.398 65 C CA -2.248 56.873 59.018 0.173 0.000 1.339 65 C CB 0.648 28.552 27.740 0.275 0.000 1.668 65 C HN 0.681 nan 8.230 nan 0.000 0.462 66 P HA 0.212 nan 4.420 nan 0.000 0.265 66 P C 0.736 178.083 177.300 0.078 0.000 1.193 66 P CA 0.353 63.494 63.100 0.070 0.000 0.765 66 P CB 0.400 32.138 31.700 0.064 0.000 0.823 67 R N 1.810 122.345 120.500 0.059 0.000 2.154 67 R HA -0.180 4.160 4.340 -0.000 0.000 0.248 67 R C 2.045 178.406 176.300 0.101 0.000 1.155 67 R CA 2.206 58.349 56.100 0.072 0.000 0.979 67 R CB -0.746 29.582 30.300 0.045 0.000 0.869 67 R HN 0.610 nan 8.270 nan 0.000 0.452 68 S N 0.086 115.832 115.700 0.078 0.000 2.515 68 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 68 S C 1.019 175.666 174.600 0.077 0.000 0.987 68 S CA 1.034 59.276 58.200 0.070 0.000 0.936 68 S CB 0.220 63.451 63.200 0.051 0.000 0.766 68 S HN 0.179 nan 8.310 nan 0.000 0.528 69 D N 0.712 121.171 120.400 0.098 0.000 2.398 69 D HA 0.264 4.904 4.640 -0.000 0.000 0.210 69 D C 1.818 178.205 176.300 0.144 0.000 1.094 69 D CA 0.575 54.639 54.000 0.106 0.000 0.839 69 D CB 0.030 40.896 40.800 0.109 0.000 0.963 69 D HN 0.489 nan 8.370 nan 0.000 0.506 70 G N 1.434 110.351 108.800 0.194 0.000 2.511 70 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 70 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 70 G C 1.732 176.713 174.900 0.135 0.000 1.218 70 G CA 0.372 45.673 45.100 0.336 0.000 0.788 70 G HN 0.119 nan 8.290 nan 0.000 0.560 71 R N 0.258 120.687 120.500 -0.118 0.000 2.083 71 R HA -0.066 4.274 4.340 -0.000 0.000 0.237 71 R C 2.555 178.769 176.300 -0.143 0.000 1.137 71 R CA 1.408 57.285 56.100 -0.372 0.000 0.951 71 R CB -0.790 29.343 30.300 -0.279 0.000 0.851 71 R HN 0.439 nan 8.270 nan 0.000 0.434 72 R N 0.544 121.023 120.500 -0.035 0.000 2.091 72 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 72 R C 2.121 178.449 176.300 0.047 0.000 1.136 72 R CA 1.624 57.728 56.100 0.007 0.000 0.959 72 R CB -0.231 30.085 30.300 0.028 0.000 0.856 72 R HN 0.220 nan 8.270 nan 0.000 0.437 73 A N 0.938 123.820 122.820 0.103 0.000 1.877 73 A HA -0.171 4.148 4.320 -0.000 0.000 0.216 73 A C 2.197 179.889 177.584 0.179 0.000 1.186 73 A CA 1.441 53.589 52.037 0.185 0.000 0.620 73 A CB -0.537 18.671 19.000 0.347 0.000 0.822 73 A HN 0.431 nan 8.150 nan 0.000 0.443 74 M N -0.489 119.179 119.600 0.114 0.000 2.460 74 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 74 M C 1.410 177.735 176.300 0.041 0.000 1.071 74 M CA 1.532 56.878 55.300 0.076 0.000 1.096 74 M CB -0.512 32.057 32.600 -0.051 0.000 1.408 74 M HN 0.556 nan 8.290 nan 0.000 0.463 75 E N -0.266 119.941 120.200 0.011 0.000 2.190 75 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 75 E C 1.910 178.530 176.600 0.032 0.000 0.978 75 E CA 0.328 56.732 56.400 0.007 0.000 0.839 75 E CB 0.363 30.050 29.700 -0.023 0.000 0.787 75 E HN 0.362 nan 8.360 nan 0.000 0.473 76 I N 1.018 121.618 120.570 0.050 0.000 2.286 76 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 76 I C 2.071 178.232 176.117 0.074 0.000 1.115 76 I CA 1.376 62.707 61.300 0.051 0.000 1.392 76 I CB -0.514 37.517 38.000 0.053 0.000 1.065 76 I HN 0.215 nan 8.210 nan 0.000 0.418 77 L N -0.105 121.196 121.223 0.131 0.000 2.240 77 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 77 L C 2.350 179.343 176.870 0.204 0.000 1.106 77 L CA 0.587 55.565 54.840 0.230 0.000 0.793 77 L CB -0.439 41.816 42.059 0.326 0.000 0.927 77 L HN 0.073 nan 8.230 nan 0.000 0.446 78 K N 1.324 121.797 120.400 0.123 0.000 2.209 78 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 78 K C 1.904 178.488 176.600 -0.027 0.000 1.048 78 K CA 1.102 57.428 56.287 0.066 0.000 0.940 78 K CB -0.077 32.449 32.500 0.043 0.000 0.729 78 K HN 0.282 nan 8.250 nan 0.000 0.451 79 K N -0.250 120.130 120.400 -0.034 0.000 2.555 79 K HA -0.066 4.254 4.320 -0.000 0.000 0.193 79 K C 0.492 177.001 176.600 -0.152 0.000 1.032 79 K CA 0.844 57.086 56.287 -0.075 0.000 1.004 79 K CB 0.182 32.655 32.500 -0.045 0.000 0.804 79 K HN 0.003 nan 8.250 nan 0.000 0.496 80 L N 0.910 121.985 121.223 -0.246 0.000 2.766 80 L HA 0.170 4.510 4.340 -0.000 0.000 0.242 80 L C 2.277 178.552 176.870 -0.992 0.000 1.136 80 L CA 0.524 55.063 54.840 -0.502 0.000 0.933 80 L CB 0.199 42.003 42.059 -0.424 0.000 1.241 80 L HN 0.235 nan 8.230 nan 0.000 0.522 81 Q N -0.188 119.188 119.800 -0.706 0.000 2.050 81 Q HA -0.162 4.177 4.340 -0.000 0.000 0.202 81 Q C 1.909 177.589 176.000 -0.533 0.000 0.980 81 Q CA 2.267 57.685 55.803 -0.641 0.000 0.840 81 Q CB 0.153 28.828 28.738 -0.104 0.000 0.898 81 Q HN 0.332 nan 8.270 nan 0.000 0.424 82 V N 0.701 120.415 119.914 -0.333 0.000 2.407 82 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 82 V C 2.245 178.193 176.094 -0.244 0.000 1.041 82 V CA 1.739 63.908 62.300 -0.218 0.000 1.040 82 V CB -0.664 31.079 31.823 -0.134 0.000 0.671 82 V HN 0.407 nan 8.190 nan 0.000 0.455 83 Q N 0.621 120.249 119.800 -0.287 0.000 2.045 83 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 83 Q C 2.188 178.034 176.000 -0.257 0.000 0.991 83 Q CA 1.963 57.623 55.803 -0.239 0.000 0.851 83 Q CB -0.560 28.038 28.738 -0.234 0.000 0.911 83 Q HN 0.689 nan 8.270 nan 0.000 0.418 84 G N -0.526 107.990 108.800 -0.473 0.000 2.920 84 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.208 84 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.208 84 G C -0.056 174.744 174.900 -0.167 0.000 1.159 84 G CA 0.082 44.966 45.100 -0.360 0.000 0.784 84 G HN 0.501 nan 8.290 nan 0.000 0.535 85 N N -0.846 117.738 118.700 -0.193 0.000 2.725 85 N HA -0.128 4.612 4.740 -0.000 0.000 0.249 85 N C -0.070 175.533 175.510 0.155 0.000 1.103 85 N CA 0.470 53.511 53.050 -0.016 0.000 0.707 85 N CB -0.648 37.853 38.487 0.024 0.000 1.043 85 N HN 0.405 nan 8.380 nan 0.000 0.553 86 W N -0.368 120.931 121.300 -0.001 0.000 2.112 86 W HA 0.172 4.832 4.660 -0.000 0.000 0.349 86 W C 1.901 178.422 176.519 0.003 0.000 1.289 86 W CA -0.401 56.945 57.345 0.002 0.000 1.256 86 W CB -0.379 29.082 29.460 0.001 0.000 1.148 86 W HN -0.097 nan 8.180 nan 0.000 0.590 87 T N 0.923 115.623 114.554 0.243 0.000 2.894 87 T HA -0.082 4.268 4.350 -0.000 0.000 0.258 87 T C 0.291 175.072 174.700 0.135 0.000 1.043 87 T CA 1.156 63.339 62.100 0.137 0.000 1.141 87 T CB -0.143 68.775 68.868 0.083 0.000 0.873 87 T HN 0.348 nan 8.240 nan 0.000 0.449 88 N N -1.194 117.600 118.700 0.157 0.000 3.348 88 N HA 0.267 5.007 4.740 -0.000 0.000 0.233 88 N C -2.260 173.331 175.510 0.135 0.000 1.440 88 N CA -0.489 52.644 53.050 0.138 0.000 0.887 88 N CB 1.193 39.727 38.487 0.080 0.000 1.410 88 N HN -0.167 nan 8.380 nan 0.000 0.502 89 V N 2.068 122.061 119.914 0.131 0.000 2.350 89 V HA 0.500 4.620 4.120 -0.000 0.000 0.285 89 V C 0.145 176.282 176.094 0.071 0.000 1.014 89 V CA -0.683 61.673 62.300 0.093 0.000 0.831 89 V CB 0.836 32.751 31.823 0.153 0.000 1.000 89 V HN 0.483 nan 8.190 nan 0.000 0.433 90 L N 4.299 125.543 121.223 0.035 0.000 2.439 90 L HA 0.541 4.881 4.340 -0.000 0.000 0.261 90 L C -0.639 176.285 176.870 0.089 0.000 1.153 90 L CA -0.396 54.470 54.840 0.044 0.000 0.808 90 L CB 0.721 42.778 42.059 -0.003 0.000 1.126 90 L HN 0.625 nan 8.230 nan 0.000 0.460 91 Y N 0.836 121.104 120.300 -0.054 0.000 2.524 91 Y HA 0.480 5.030 4.550 -0.000 0.000 0.347 91 Y C -1.392 174.474 175.900 -0.057 0.000 1.005 91 Y CA -1.180 56.880 58.100 -0.067 0.000 1.025 91 Y CB 1.982 40.419 38.460 -0.039 0.000 1.275 91 Y HN 0.541 nan 8.280 nan 0.000 0.460 92 D N 3.454 123.345 120.400 -0.848 0.000 2.419 92 D HA 0.158 4.798 4.640 -0.000 0.000 0.219 92 D C -1.413 174.489 176.300 -0.663 0.000 1.349 92 D CA -0.450 53.221 54.000 -0.550 0.000 0.964 92 D CB 0.767 41.398 40.800 -0.282 0.000 1.463 92 D HN 0.641 nan 8.370 nan 0.000 0.573 93 D N 2.093 122.180 120.400 -0.522 0.000 2.525 93 D HA 0.072 4.712 4.640 -0.000 0.000 0.229 93 D C 0.246 176.463 176.300 -0.137 0.000 1.202 93 D CA 0.011 53.831 54.000 -0.301 0.000 0.828 93 D CB 0.218 40.940 40.800 -0.129 0.000 1.008 93 D HN 0.420 nan 8.370 nan 0.000 0.493 94 Q N 0.023 119.742 119.800 -0.134 0.000 2.135 94 Q HA 0.221 4.561 4.340 -0.000 0.000 0.231 94 Q C -0.344 175.613 176.000 -0.071 0.000 0.817 94 Q CA -0.291 55.467 55.803 -0.076 0.000 1.073 94 Q CB 2.091 30.797 28.738 -0.055 0.000 1.176 94 Q HN 0.148 nan 8.270 nan 0.000 0.478 95 V N 0.786 120.645 119.914 -0.092 0.000 2.530 95 V HA 0.615 4.735 4.120 -0.000 0.000 0.282 95 V C 0.153 176.221 176.094 -0.045 0.000 1.048 95 V CA -0.016 62.241 62.300 -0.072 0.000 0.997 95 V CB 1.067 32.834 31.823 -0.093 0.000 0.987 95 V HN 0.313 nan 8.190 nan 0.000 0.477 96 G N 4.879 113.662 108.800 -0.027 0.000 2.441 96 G HA2 0.558 4.518 3.960 -0.000 0.000 0.334 96 G HA3 0.558 4.518 3.960 -0.000 0.000 0.334 96 G C -1.092 173.807 174.900 -0.001 0.000 1.161 96 G CA -0.701 44.392 45.100 -0.011 0.000 0.935 96 G HN 0.794 nan 8.290 nan 0.000 0.488 97 K N 0.559 120.964 120.400 0.009 0.000 2.463 97 K HA 0.546 4.866 4.320 -0.000 0.000 0.255 97 K C -1.589 175.033 176.600 0.036 0.000 0.942 97 K CA -0.644 55.656 56.287 0.022 0.000 0.814 97 K CB 2.253 34.763 32.500 0.015 0.000 1.122 97 K HN 0.347 nan 8.250 nan 0.000 0.425 98 V N 3.345 123.297 119.914 0.064 0.000 2.495 98 V HA 0.560 4.680 4.120 -0.000 0.000 0.298 98 V C -1.223 174.962 176.094 0.152 0.000 1.031 98 V CA -0.180 62.171 62.300 0.085 0.000 0.871 98 V CB 1.923 33.785 31.823 0.064 0.000 0.988 98 V HN 0.874 nan 8.190 nan 0.000 0.432 99 S N 6.159 121.931 115.700 0.120 0.000 2.566 99 S HA 0.698 5.168 4.470 -0.000 0.000 0.298 99 S C -0.968 173.725 174.600 0.156 0.000 1.083 99 S CA -0.504 57.770 58.200 0.123 0.000 0.978 99 S CB 1.725 64.947 63.200 0.037 0.000 1.073 99 S HN 0.800 nan 8.310 nan 0.000 0.491 100 L N 3.410 124.744 121.223 0.184 0.000 2.272 100 L HA 0.607 4.946 4.340 -0.000 0.000 0.289 100 L C -1.043 175.810 176.870 -0.027 0.000 1.032 100 L CA -0.298 54.595 54.840 0.088 0.000 0.810 100 L CB 0.826 42.959 42.059 0.124 0.000 1.205 100 L HN 0.443 nan 8.230 nan 0.000 0.422 101 V N 5.542 125.437 119.914 -0.032 0.000 2.481 101 V HA 0.967 5.087 4.120 -0.000 0.000 0.286 101 V C 0.656 176.712 176.094 -0.063 0.000 1.042 101 V CA 0.334 62.609 62.300 -0.042 0.000 0.928 101 V CB 0.616 32.429 31.823 -0.018 0.000 0.986 101 V HN 1.019 nan 8.190 nan 0.000 0.462 102 G N 2.466 111.226 108.800 -0.067 0.000 2.510 102 G HA2 0.794 4.754 3.960 -0.000 0.000 0.277 102 G HA3 0.794 4.754 3.960 -0.000 0.000 0.277 102 G C -1.454 173.412 174.900 -0.057 0.000 1.223 102 G CA 0.057 45.114 45.100 -0.071 0.000 0.887 102 G HN 1.303 nan 8.290 nan 0.000 0.485 103 A N -1.990 120.796 122.820 -0.057 0.000 2.513 103 A HA 0.773 5.093 4.320 -0.000 0.000 0.296 103 A C 0.480 178.046 177.584 -0.030 0.000 1.052 103 A CA 0.806 52.819 52.037 -0.039 0.000 0.714 103 A CB 0.899 19.881 19.000 -0.029 0.000 1.279 103 A HN 2.701 nan 8.150 nan 0.000 0.397 104 G N 1.138 109.930 108.800 -0.014 0.000 2.149 104 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.235 104 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.235 104 G C 0.631 175.560 174.900 0.049 0.000 1.018 104 G CA 0.574 45.684 45.100 0.016 0.000 0.728 104 G HN 0.853 nan 8.290 nan 0.000 0.508 105 M N -0.601 119.006 119.600 0.012 0.000 2.558 105 M HA 0.122 4.602 4.480 -0.000 0.000 0.255 105 M C 2.300 178.631 176.300 0.051 0.000 1.113 105 M CA 1.360 56.675 55.300 0.025 0.000 1.097 105 M CB -0.063 32.510 32.600 -0.046 0.000 1.426 105 M HN 0.319 nan 8.290 nan 0.000 0.488 106 K N 1.176 121.593 120.400 0.027 0.000 2.063 106 K HA -0.145 4.174 4.320 -0.000 0.000 0.208 106 K C 1.804 178.408 176.600 0.007 0.000 1.048 106 K CA 1.867 58.160 56.287 0.009 0.000 0.928 106 K CB 0.004 32.501 32.500 -0.005 0.000 0.713 106 K HN 0.329 nan 8.250 nan 0.000 0.442 107 S N -0.439 115.270 115.700 0.016 0.000 2.607 107 S HA -0.040 4.430 4.470 -0.000 0.000 0.224 107 S C 0.091 174.520 174.600 -0.285 0.000 0.969 107 S CA -0.052 58.090 58.200 -0.096 0.000 0.927 107 S CB -0.209 62.935 63.200 -0.094 0.000 0.772 107 S HN 0.291 nan 8.310 nan 0.000 0.533 108 H N 1.397 120.464 119.070 -0.005 0.000 2.380 108 H HA 0.253 4.808 4.556 -0.000 0.000 0.231 108 H C -2.209 173.127 175.328 0.013 0.000 1.415 108 H CA -1.462 54.591 56.048 0.007 0.000 1.433 108 H CB 1.186 30.952 29.762 0.007 0.000 1.544 108 H HN 0.270 nan 8.280 nan 0.000 0.503 109 P HA -0.126 nan 4.420 nan 0.000 0.221 109 P C 1.763 179.116 177.300 0.089 0.000 1.145 109 P CA 0.949 64.083 63.100 0.057 0.000 0.795 109 P CB 0.068 31.783 31.700 0.026 0.000 0.775 110 G N 0.517 109.385 108.800 0.113 0.000 2.475 110 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 110 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 110 G C 1.660 176.675 174.900 0.191 0.000 1.125 110 G CA 0.789 45.970 45.100 0.136 0.000 0.755 110 G HN 0.198 nan 8.290 nan 0.000 0.565 111 V N 0.815 120.845 119.914 0.192 0.000 2.261 111 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 111 V C 3.134 179.382 176.094 0.257 0.000 1.047 111 V CA 2.418 64.849 62.300 0.219 0.000 1.015 111 V CB -1.096 30.738 31.823 0.018 0.000 0.642 111 V HN 0.393 nan 8.190 nan 0.000 0.446 112 T N 0.527 115.161 114.554 0.133 0.000 2.665 112 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 112 T C 2.063 176.878 174.700 0.192 0.000 1.035 112 T CA 1.862 64.027 62.100 0.108 0.000 1.151 112 T CB -0.549 68.330 68.868 0.018 0.000 0.862 112 T HN 0.579 nan 8.240 nan 0.000 0.438 113 A N 1.497 124.410 122.820 0.155 0.000 1.883 113 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 113 A C 2.197 179.881 177.584 0.166 0.000 1.186 113 A CA 1.857 53.975 52.037 0.135 0.000 0.624 113 A CB -0.606 18.451 19.000 0.095 0.000 0.822 113 A HN 0.600 nan 8.150 nan 0.000 0.444 114 E N -1.687 118.641 120.200 0.213 0.000 2.204 114 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 114 E C 1.686 178.391 176.600 0.176 0.000 0.989 114 E CA 0.869 57.356 56.400 0.143 0.000 0.824 114 E CB -0.220 29.555 29.700 0.126 0.000 0.756 114 E HN 0.728 nan 8.360 nan 0.000 0.477 115 F N 1.267 121.392 119.950 0.291 0.000 2.069 115 F HA -0.278 4.249 4.527 0.000 0.000 0.298 115 F C 2.159 178.019 175.800 0.100 0.000 1.113 115 F CA 1.341 59.508 58.000 0.277 0.000 1.214 115 F CB 0.058 39.200 39.000 0.237 0.000 0.978 115 F HN -0.035 nan 8.300 nan 0.000 0.474 116 M N 0.239 120.071 119.600 0.388 0.000 2.117 116 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 116 M C 2.043 178.385 176.300 0.070 0.000 1.065 116 M CA 1.591 57.026 55.300 0.226 0.000 1.114 116 M CB -1.578 31.131 32.600 0.181 0.000 1.361 116 M HN 0.252 nan 8.290 nan 0.000 0.408 117 E N 0.496 120.724 120.200 0.046 0.000 2.110 117 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 117 E C 2.139 178.700 176.600 -0.066 0.000 0.988 117 E CA 1.310 57.704 56.400 -0.010 0.000 0.804 117 E CB -0.146 29.547 29.700 -0.012 0.000 0.745 117 E HN 0.524 nan 8.360 nan 0.000 0.458 118 A N 0.749 123.495 122.820 -0.124 0.000 1.877 118 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 118 A C 2.068 179.561 177.584 -0.151 0.000 1.186 118 A CA 1.181 53.108 52.037 -0.184 0.000 0.620 118 A CB -0.465 18.354 19.000 -0.302 0.000 0.822 118 A HN 0.109 nan 8.150 nan 0.000 0.443 119 L N -0.345 120.785 121.223 -0.155 0.000 2.093 119 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 119 L C 2.548 179.383 176.870 -0.059 0.000 1.085 119 L CA 1.984 56.756 54.840 -0.113 0.000 0.755 119 L CB -0.770 41.228 42.059 -0.102 0.000 0.904 119 L HN 0.502 nan 8.230 nan 0.000 0.435 120 R N 0.058 120.535 120.500 -0.039 0.000 2.094 120 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 120 R C 1.617 177.897 176.300 -0.033 0.000 1.137 120 R CA 2.111 58.197 56.100 -0.024 0.000 0.943 120 R CB -0.332 29.960 30.300 -0.013 0.000 0.850 120 R HN 0.320 nan 8.270 nan 0.000 0.433 121 D N -0.151 120.221 120.400 -0.046 0.000 2.310 121 D HA -0.088 4.552 4.640 -0.000 0.000 0.212 121 D C 1.200 177.473 176.300 -0.045 0.000 0.965 121 D CA 0.655 54.627 54.000 -0.046 0.000 0.879 121 D CB 0.224 40.990 40.800 -0.057 0.000 0.921 121 D HN 0.122 nan 8.370 nan 0.000 0.510 122 V N 0.824 120.707 119.914 -0.051 0.000 3.177 122 V HA 0.088 4.208 4.120 -0.000 0.000 0.342 122 V C 0.130 176.203 176.094 -0.035 0.000 1.379 122 V CA 0.074 62.347 62.300 -0.045 0.000 1.191 122 V CB -0.991 30.799 31.823 -0.055 0.000 1.167 122 V HN 0.110 nan 8.190 nan 0.000 0.471 123 N N 0.177 118.859 118.700 -0.030 0.000 2.727 123 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 123 N C -0.553 174.945 175.510 -0.020 0.000 1.048 123 N CA 1.032 54.069 53.050 -0.021 0.000 0.714 123 N CB -1.199 37.278 38.487 -0.017 0.000 0.959 123 N HN 0.338 nan 8.380 nan 0.000 0.544 124 V N 1.170 121.069 119.914 -0.024 0.000 2.394 124 V HA 0.310 4.430 4.120 -0.000 0.000 0.282 124 V C 0.599 176.689 176.094 -0.007 0.000 1.031 124 V CA -0.849 61.440 62.300 -0.019 0.000 0.881 124 V CB 1.514 33.319 31.823 -0.030 0.000 0.982 124 V HN 0.421 nan 8.190 nan 0.000 0.451 125 N N 4.134 122.833 118.700 -0.002 0.000 2.444 125 N HA 0.370 5.110 4.740 -0.000 0.000 0.271 125 N C -0.590 174.930 175.510 0.016 0.000 1.069 125 N CA -0.243 52.811 53.050 0.006 0.000 0.965 125 N CB 0.672 39.160 38.487 0.002 0.000 1.092 125 N HN 0.599 nan 8.380 nan 0.000 0.476 126 I N 3.061 123.649 120.570 0.030 0.000 2.337 126 I HA 0.090 4.260 4.170 -0.000 0.000 0.291 126 I C 1.172 177.306 176.117 0.027 0.000 1.046 126 I CA 0.009 61.337 61.300 0.047 0.000 1.324 126 I CB 0.991 39.038 38.000 0.078 0.000 1.409 126 I HN 0.669 nan 8.210 nan 0.000 0.494 127 E N 4.921 125.132 120.200 0.018 0.000 2.099 127 E HA 0.162 4.512 4.350 -0.000 0.000 0.191 127 E C -0.396 176.204 176.600 -0.000 0.000 0.962 127 E CA 0.618 57.019 56.400 0.003 0.000 0.826 127 E CB 0.369 30.063 29.700 -0.010 0.000 0.788 127 E HN 0.375 nan 8.360 nan 0.000 0.461 128 L N 0.489 121.713 121.223 0.002 0.000 2.333 128 L HA 0.492 4.832 4.340 -0.000 0.000 0.263 128 L C -0.757 176.114 176.870 0.002 0.000 1.014 128 L CA -0.489 54.350 54.840 -0.003 0.000 0.820 128 L CB 2.132 44.183 42.059 -0.013 0.000 1.352 128 L HN -0.047 nan 8.230 nan 0.000 0.421 129 I N 0.476 121.039 120.570 -0.011 0.000 2.619 129 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 129 I C -0.796 175.296 176.117 -0.043 0.000 1.100 129 I CA -0.398 60.883 61.300 -0.031 0.000 1.043 129 I CB 2.216 40.195 38.000 -0.034 0.000 1.239 129 I HN 0.470 nan 8.210 nan 0.000 0.420 130 S N 3.795 119.456 115.700 -0.065 0.000 2.750 130 S HA 0.628 5.098 4.470 -0.000 0.000 0.276 130 S C -0.618 173.924 174.600 -0.097 0.000 1.165 130 S CA -0.408 57.754 58.200 -0.063 0.000 1.047 130 S CB 1.124 64.300 63.200 -0.041 0.000 1.056 130 S HN 0.792 nan 8.310 nan 0.000 0.481 131 T N 1.052 115.546 114.554 -0.101 0.000 2.916 131 T HA 0.911 5.261 4.350 -0.000 0.000 0.292 131 T C -0.189 174.458 174.700 -0.088 0.000 1.064 131 T CA -0.378 61.648 62.100 -0.124 0.000 1.011 131 T CB 1.674 70.445 68.868 -0.160 0.000 1.152 131 T HN 1.021 nan 8.240 nan 0.000 0.510 132 S N -0.016 115.630 115.700 -0.089 0.000 2.705 132 S HA 0.437 4.907 4.470 -0.000 0.000 0.280 132 S C 0.699 175.260 174.600 -0.064 0.000 1.174 132 S CA -0.416 57.745 58.200 -0.065 0.000 0.823 132 S CB 1.341 64.508 63.200 -0.055 0.000 1.162 132 S HN 0.883 nan 8.310 nan 0.000 0.487 133 E N 0.052 120.224 120.200 -0.047 0.000 2.267 133 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 133 E C 1.436 178.009 176.600 -0.045 0.000 0.998 133 E CA 1.896 58.273 56.400 -0.038 0.000 0.830 133 E CB -0.195 29.490 29.700 -0.026 0.000 0.751 133 E HN 0.642 nan 8.360 nan 0.000 0.491 134 I N -2.578 117.962 120.570 -0.051 0.000 4.240 134 I HA 0.365 4.535 4.170 -0.000 0.000 0.331 134 I C -0.167 175.912 176.117 -0.063 0.000 1.381 134 I CA 0.007 61.276 61.300 -0.052 0.000 1.136 134 I CB 0.147 38.124 38.000 -0.038 0.000 1.137 134 I HN -0.089 nan 8.210 nan 0.000 0.411 135 R N 1.421 121.874 120.500 -0.078 0.000 2.560 135 R HA 0.532 4.871 4.340 -0.000 0.000 0.267 135 R C -1.929 174.289 176.300 -0.137 0.000 1.150 135 R CA -0.531 55.515 56.100 -0.090 0.000 0.997 135 R CB 2.162 32.424 30.300 -0.063 0.000 1.250 135 R HN 0.190 nan 8.270 nan 0.000 0.433 136 I N 3.426 123.877 120.570 -0.200 0.000 2.307 136 I HA 0.232 4.402 4.170 -0.000 0.000 0.287 136 I C -0.349 175.559 176.117 -0.348 0.000 1.054 136 I CA -0.181 60.897 61.300 -0.371 0.000 1.218 136 I CB 1.728 39.342 38.000 -0.643 0.000 1.398 136 I HN 0.428 nan 8.210 nan 0.000 0.475 137 S N 5.530 121.100 115.700 -0.217 0.000 2.475 137 S HA 0.704 5.174 4.470 -0.000 0.000 0.298 137 S C -0.233 174.326 174.600 -0.068 0.000 1.119 137 S CA -0.693 57.454 58.200 -0.089 0.000 1.085 137 S CB 2.031 65.204 63.200 -0.046 0.000 1.028 137 S HN 0.424 nan 8.310 nan 0.000 0.489 138 V N 1.155 121.098 119.914 0.047 0.000 2.962 138 V HA 0.682 4.802 4.120 -0.000 0.000 0.313 138 V C -1.074 175.056 176.094 0.059 0.000 1.099 138 V CA -1.056 61.286 62.300 0.070 0.000 0.971 138 V CB 1.418 33.349 31.823 0.179 0.000 1.028 138 V HN 0.751 nan 8.190 nan 0.000 0.430 139 L N 4.620 125.862 121.223 0.031 0.000 2.307 139 L HA 0.757 5.097 4.340 -0.000 0.000 0.284 139 L C -0.218 176.660 176.870 0.012 0.000 1.023 139 L CA -0.499 54.349 54.840 0.012 0.000 0.810 139 L CB 1.527 43.579 42.059 -0.011 0.000 1.231 139 L HN 0.855 nan 8.230 nan 0.000 0.423 140 I N -0.918 119.656 120.570 0.007 0.000 3.354 140 I HA 0.580 4.750 4.170 -0.000 0.000 0.316 140 I C -0.553 175.556 176.117 -0.012 0.000 1.182 140 I CA -1.387 59.914 61.300 0.002 0.000 0.942 140 I CB 1.629 39.636 38.000 0.012 0.000 1.299 140 I HN 0.358 nan 8.210 nan 0.000 0.473 141 R N 2.140 122.632 120.500 -0.014 0.000 2.522 141 R HA 0.028 4.368 4.340 -0.000 0.000 0.284 141 R C 1.137 177.428 176.300 -0.015 0.000 1.032 141 R CA 0.423 56.511 56.100 -0.019 0.000 1.049 141 R CB 0.209 30.500 30.300 -0.016 0.000 0.956 141 R HN 0.890 nan 8.270 nan 0.000 0.422 142 E N 1.618 121.807 120.200 -0.018 0.000 2.171 142 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 142 E C 0.012 176.607 176.600 -0.008 0.000 0.997 142 E CA 1.418 57.810 56.400 -0.013 0.000 0.810 142 E CB 0.060 29.751 29.700 -0.015 0.000 0.738 142 E HN 0.422 nan 8.360 nan 0.000 0.467 143 D N 1.092 121.487 120.400 -0.009 0.000 2.310 143 D HA -0.087 4.553 4.640 -0.000 0.000 0.212 143 D C 0.882 177.178 176.300 -0.007 0.000 0.965 143 D CA 0.763 54.759 54.000 -0.007 0.000 0.879 143 D CB -0.101 40.695 40.800 -0.007 0.000 0.921 143 D HN 0.249 nan 8.370 nan 0.000 0.510 144 D N -0.236 120.159 120.400 -0.009 0.000 2.339 144 D HA -0.014 4.626 4.640 -0.000 0.000 0.217 144 D C 2.000 178.294 176.300 -0.011 0.000 1.050 144 D CA -0.162 53.831 54.000 -0.011 0.000 0.856 144 D CB 0.369 41.161 40.800 -0.013 0.000 0.922 144 D HN 0.080 nan 8.370 nan 0.000 0.518 145 L N 1.493 122.713 121.223 -0.005 0.000 1.971 145 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 145 L C 1.846 178.716 176.870 0.000 0.000 1.072 145 L CA 1.775 56.614 54.840 -0.001 0.000 0.758 145 L CB -0.843 41.219 42.059 0.005 0.000 0.889 145 L HN -0.048 nan 8.230 nan 0.000 0.433 146 D N -0.682 119.722 120.400 0.006 0.000 2.126 146 D HA -0.221 4.419 4.640 -0.000 0.000 0.190 146 D C 2.153 178.458 176.300 0.009 0.000 1.001 146 D CA 1.775 55.784 54.000 0.014 0.000 0.841 146 D CB -0.276 40.531 40.800 0.011 0.000 0.949 146 D HN 0.383 nan 8.370 nan 0.000 0.446 147 A N 0.764 123.580 122.820 -0.006 0.000 1.902 147 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 147 A C 2.293 179.855 177.584 -0.037 0.000 1.181 147 A CA 2.448 54.475 52.037 -0.017 0.000 0.623 147 A CB -0.773 18.214 19.000 -0.022 0.000 0.818 147 A HN 0.255 nan 8.150 nan 0.000 0.443 148 A N -0.010 122.782 122.820 -0.047 0.000 1.845 148 A HA 0.152 4.472 4.320 -0.000 0.000 0.215 148 A C 2.568 180.086 177.584 -0.111 0.000 1.195 148 A CA 2.305 54.288 52.037 -0.090 0.000 0.616 148 A CB -1.281 17.673 19.000 -0.077 0.000 0.832 148 A HN 1.147 nan 8.150 nan 0.000 0.443 149 A N -0.285 122.493 122.820 -0.070 0.000 1.903 149 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 149 A C 2.282 179.837 177.584 -0.047 0.000 1.191 149 A CA 2.246 54.228 52.037 -0.091 0.000 0.638 149 A CB -0.585 18.424 19.000 0.015 0.000 0.823 149 A HN 0.583 nan 8.150 nan 0.000 0.451 150 R N -0.613 119.924 120.500 0.062 0.000 2.081 150 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 150 R C 2.314 178.633 176.300 0.031 0.000 1.131 150 R CA 1.477 57.645 56.100 0.114 0.000 0.960 150 R CB -0.430 29.904 30.300 0.057 0.000 0.856 150 R HN 0.453 nan 8.270 nan 0.000 0.436 151 A N 0.815 123.606 122.820 -0.048 0.000 1.933 151 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 151 A C 2.146 179.637 177.584 -0.154 0.000 1.175 151 A CA 1.148 53.125 52.037 -0.100 0.000 0.628 151 A CB -0.440 18.485 19.000 -0.126 0.000 0.814 151 A HN 0.345 nan 8.150 nan 0.000 0.444 152 L N -1.606 119.510 121.223 -0.179 0.000 2.044 152 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 152 L C 2.673 179.512 176.870 -0.051 0.000 1.075 152 L CA 1.140 55.881 54.840 -0.166 0.000 0.747 152 L CB -0.801 41.147 42.059 -0.184 0.000 0.903 152 L HN 0.440 nan 8.230 nan 0.000 0.435 153 H N 0.102 119.184 119.070 0.021 0.000 2.289 153 H HA -0.185 4.371 4.556 -0.000 0.000 0.296 153 H C 2.285 177.615 175.328 0.004 0.000 1.091 153 H CA 1.520 57.590 56.048 0.035 0.000 1.274 153 H CB -0.074 29.696 29.762 0.014 0.000 1.364 153 H HN 0.307 nan 8.280 nan 0.000 0.490 154 E N 0.652 120.901 120.200 0.081 0.000 2.023 154 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 154 E C 2.335 178.889 176.600 -0.076 0.000 1.003 154 E CA 1.038 57.437 56.400 -0.002 0.000 0.809 154 E CB -0.251 29.429 29.700 -0.032 0.000 0.755 154 E HN 0.370 nan 8.360 nan 0.000 0.449 155 Q N -0.044 119.634 119.800 -0.204 0.000 2.077 155 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 155 Q C 1.703 177.452 176.000 -0.418 0.000 0.989 155 Q CA 1.771 57.324 55.803 -0.417 0.000 0.853 155 Q CB -0.384 27.906 28.738 -0.746 0.000 0.907 155 Q HN 0.279 nan 8.270 nan 0.000 0.418 156 F N -0.328 119.620 119.950 -0.004 0.000 2.727 156 F HA 0.238 4.765 4.527 0.000 0.000 0.302 156 F C 0.143 175.955 175.800 0.020 0.000 1.097 156 F CA -0.091 57.913 58.000 0.008 0.000 1.330 156 F CB 0.291 39.296 39.000 0.008 0.000 1.084 156 F HN 0.036 nan 8.300 nan 0.000 0.578 157 Q N 0.681 120.570 119.800 0.149 0.000 2.487 157 Q HA -0.175 4.165 4.340 -0.000 0.000 0.279 157 Q C -0.512 175.565 176.000 0.128 0.000 1.228 157 Q CA 0.019 55.887 55.803 0.108 0.000 0.873 157 Q CB -1.710 27.072 28.738 0.073 0.000 1.260 157 Q HN 0.246 nan 8.270 nan 0.000 0.471 158 L N -0.765 120.573 121.223 0.192 0.000 2.397 158 L HA 0.908 5.248 4.340 -0.000 0.000 0.266 158 L C 1.152 178.145 176.870 0.204 0.000 1.040 158 L CA 0.893 55.854 54.840 0.202 0.000 0.800 158 L CB 0.821 43.029 42.059 0.248 0.000 1.324 158 L HN 0.413 nan 8.230 nan 0.000 0.469 159 G N 0.000 108.866 108.800 0.111 0.000 5.446 159 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 159 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 159 G CA 0.000 44.990 45.100 -0.182 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925