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 1jwr_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.572 176.600 -0.047 0.000 0.988 1 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 1 K CB 0.000 32.352 32.500 -0.247 0.000 1.064 2 V N 3.073 122.959 119.914 -0.046 0.000 2.333 2 V HA 0.365 4.488 4.120 0.004 0.000 0.274 2 V C -0.533 175.580 176.094 0.031 0.000 1.028 2 V CA -0.476 61.855 62.300 0.051 0.000 0.851 2 V CB -0.068 31.783 31.823 0.047 0.000 1.000 2 V HN 0.578 nan 8.190 nan 0.000 0.456 3 F N 2.854 122.811 119.950 0.012 0.000 2.471 3 F HA 0.191 4.720 4.527 0.003 0.000 0.353 3 F C 1.084 176.852 175.800 -0.053 0.000 1.113 3 F CA 0.197 58.165 58.000 -0.052 0.000 1.262 3 F CB 0.492 39.410 39.000 -0.136 0.000 1.146 3 F HN 0.469 nan 8.300 nan 0.000 0.578 4 E N 3.728 123.985 120.200 0.095 0.000 2.398 4 E HA -0.002 4.350 4.350 0.004 0.000 0.263 4 E C 1.293 177.841 176.600 -0.087 0.000 1.046 4 E CA -0.248 56.172 56.400 0.033 0.000 0.908 4 E CB 0.727 30.436 29.700 0.015 0.000 0.963 4 E HN 0.742 nan 8.360 nan 0.000 0.431 5 R N 2.867 123.285 120.500 -0.136 0.000 2.097 5 R HA -0.203 4.139 4.340 0.004 0.000 0.236 5 R C 2.106 178.290 176.300 -0.193 0.000 1.135 5 R CA 2.535 58.462 56.100 -0.288 0.000 0.934 5 R CB -0.604 29.674 30.300 -0.038 0.000 0.846 5 R HN 0.673 nan 8.270 nan 0.000 0.431 6 c N 0.709 119.265 118.600 -0.074 0.000 2.435 6 c HA -0.031 4.542 4.570 0.004 0.000 0.279 6 c C 2.577 176.647 174.090 -0.033 0.000 1.321 6 c CA 0.848 57.152 56.329 -0.042 0.000 1.752 6 c CB -0.821 41.681 42.510 -0.013 0.000 1.959 6 c HN 0.695 nan 8.230 nan 0.000 0.500 7 E N 0.857 121.053 120.200 -0.006 0.000 2.085 7 E HA -0.263 4.090 4.350 0.004 0.000 0.194 7 E C 2.043 178.681 176.600 0.063 0.000 0.994 7 E CA 1.322 57.757 56.400 0.057 0.000 0.801 7 E CB -0.271 29.495 29.700 0.109 0.000 0.743 7 E HN 0.501 nan 8.360 nan 0.000 0.453 8 L N 1.039 122.237 121.223 -0.042 0.000 2.046 8 L HA -0.049 4.294 4.340 0.004 0.000 0.208 8 L C 2.380 179.102 176.870 -0.247 0.000 1.077 8 L CA 2.185 56.820 54.840 -0.341 0.000 0.747 8 L CB -0.825 40.864 42.059 -0.616 0.000 0.896 8 L HN 0.229 nan 8.230 nan 0.000 0.432 9 A N -0.316 122.409 122.820 -0.158 0.000 1.908 9 A HA -0.236 4.086 4.320 0.004 0.000 0.218 9 A C 2.432 179.986 177.584 -0.050 0.000 1.181 9 A CA 1.942 53.934 52.037 -0.076 0.000 0.627 9 A CB -0.562 18.422 19.000 -0.026 0.000 0.818 9 A HN 0.519 nan 8.150 nan 0.000 0.445 10 R N -1.115 119.362 120.500 -0.038 0.000 2.092 10 R HA -0.065 4.277 4.340 0.004 0.000 0.231 10 R C 2.256 178.538 176.300 -0.030 0.000 1.119 10 R CA 1.661 57.750 56.100 -0.019 0.000 0.970 10 R CB -0.667 29.631 30.300 -0.002 0.000 0.864 10 R HN 0.540 nan 8.270 nan 0.000 0.440 11 T N 1.736 116.264 114.554 -0.045 0.000 2.708 11 T HA -0.092 4.260 4.350 0.004 0.000 0.266 11 T C 1.892 176.531 174.700 -0.102 0.000 1.037 11 T CA 1.066 63.134 62.100 -0.053 0.000 1.146 11 T CB -0.143 68.692 68.868 -0.055 0.000 0.865 11 T HN 0.128 nan 8.240 nan 0.000 0.435 12 L N 0.551 121.686 121.223 -0.146 0.000 2.083 12 L HA -0.073 4.270 4.340 0.004 0.000 0.209 12 L C 2.690 179.494 176.870 -0.110 0.000 1.083 12 L CA 1.285 56.033 54.840 -0.153 0.000 0.752 12 L CB -0.449 41.523 42.059 -0.146 0.000 0.899 12 L HN 0.214 nan 8.230 nan 0.000 0.433 13 K N 0.399 120.764 120.400 -0.060 0.000 2.057 13 K HA -0.169 4.153 4.320 0.004 0.000 0.207 13 K C 2.280 178.861 176.600 -0.032 0.000 1.049 13 K CA 1.239 57.509 56.287 -0.028 0.000 0.931 13 K CB 0.032 32.530 32.500 -0.004 0.000 0.714 13 K HN 0.161 nan 8.250 nan 0.000 0.440 14 R N 0.156 120.635 120.500 -0.035 0.000 2.152 14 R HA -0.070 4.272 4.340 0.004 0.000 0.232 14 R C 1.858 178.132 176.300 -0.044 0.000 1.117 14 R CA 0.981 57.064 56.100 -0.029 0.000 0.981 14 R CB -0.118 30.170 30.300 -0.020 0.000 0.870 14 R HN 0.245 nan 8.270 nan 0.000 0.451 15 L N -0.475 120.704 121.223 -0.073 0.000 2.592 15 L HA 0.174 4.517 4.340 0.004 0.000 0.227 15 L C 0.862 177.656 176.870 -0.127 0.000 1.127 15 L CA 0.230 55.009 54.840 -0.102 0.000 0.884 15 L CB 0.490 42.469 42.059 -0.133 0.000 1.065 15 L HN 0.418 nan 8.230 nan 0.000 0.457 16 G N -0.648 108.099 108.800 -0.089 0.000 2.132 16 G HA2 -0.269 3.694 3.960 0.004 0.000 0.228 16 G HA3 -0.269 3.694 3.960 0.004 0.000 0.228 16 G C 0.766 175.630 174.900 -0.060 0.000 1.000 16 G CA 0.144 45.212 45.100 -0.053 0.000 0.693 16 G HN 0.117 nan 8.290 nan 0.000 0.515 17 M N 0.245 119.764 119.600 -0.136 0.000 2.506 17 M HA 0.132 4.615 4.480 0.004 0.000 0.260 17 M C 0.870 177.237 176.300 0.112 0.000 1.104 17 M CA 0.316 55.488 55.300 -0.214 0.000 1.112 17 M CB -0.470 31.772 32.600 -0.596 0.000 1.401 17 M HN 0.273 nan 8.290 nan 0.000 0.473 18 D N 1.107 121.575 120.400 0.115 0.000 2.348 18 D HA 0.316 4.958 4.640 0.004 0.000 0.259 18 D C 1.167 177.576 176.300 0.182 0.000 1.296 18 D CA 1.191 55.295 54.000 0.172 0.000 0.931 18 D CB 0.023 40.885 40.800 0.104 0.000 1.067 18 D HN 0.554 nan 8.370 nan 0.000 0.503 19 G N 3.575 112.512 108.800 0.229 0.000 2.157 19 G HA2 -0.332 3.630 3.960 0.004 0.000 0.248 19 G HA3 -0.332 3.630 3.960 0.004 0.000 0.248 19 G C 0.255 175.248 174.900 0.155 0.000 0.979 19 G CA 0.087 45.276 45.100 0.150 0.000 0.650 19 G HN 0.586 nan 8.290 nan 0.000 0.529 20 Y N 2.141 122.552 120.300 0.186 0.000 2.729 20 Y HA 0.303 4.856 4.550 0.004 0.000 0.331 20 Y C 1.600 177.587 175.900 0.145 0.000 1.208 20 Y CA 0.707 58.901 58.100 0.156 0.000 1.521 20 Y CB 0.143 38.698 38.460 0.158 0.000 1.233 20 Y HN 0.395 nan 8.280 nan 0.000 0.539 21 R N 4.270 124.410 120.500 -0.599 0.000 3.266 21 R HA -0.257 4.085 4.340 0.004 0.000 0.245 21 R C 1.089 177.290 176.300 -0.165 0.000 0.941 21 R CA 0.893 56.769 56.100 -0.373 0.000 0.638 21 R CB -1.902 28.158 30.300 -0.399 0.000 1.019 21 R HN 1.277 nan 8.270 nan 0.000 0.462 22 G N -0.626 108.111 108.800 -0.104 0.000 2.176 22 G HA2 -0.314 3.649 3.960 0.004 0.000 0.253 22 G HA3 -0.314 3.649 3.960 0.004 0.000 0.253 22 G C 0.237 175.100 174.900 -0.062 0.000 0.979 22 G CA 0.206 45.265 45.100 -0.068 0.000 0.641 22 G HN 0.417 nan 8.290 nan 0.000 0.530 23 I N 2.785 123.325 120.570 -0.051 0.000 2.307 23 I HA 0.401 4.574 4.170 0.004 0.000 0.289 23 I C 1.168 177.280 176.117 -0.009 0.000 1.021 23 I CA -0.257 60.945 61.300 -0.163 0.000 1.224 23 I CB 1.457 39.166 38.000 -0.486 0.000 1.376 23 I HN 0.320 nan 8.210 nan 0.000 0.470 24 S N 5.505 121.196 115.700 -0.014 0.000 2.576 24 S HA 0.063 4.536 4.470 0.004 0.000 0.272 24 S C 1.004 175.711 174.600 0.179 0.000 1.352 24 S CA -0.639 57.614 58.200 0.089 0.000 1.021 24 S CB 1.136 64.381 63.200 0.074 0.000 0.887 24 S HN 0.616 nan 8.310 nan 0.000 0.542 25 L N 2.282 123.649 121.223 0.240 0.000 2.079 25 L HA -0.001 4.342 4.340 0.004 0.000 0.210 25 L C 2.591 179.604 176.870 0.238 0.000 1.081 25 L CA 2.376 57.391 54.840 0.290 0.000 0.752 25 L CB -1.526 40.638 42.059 0.176 0.000 0.896 25 L HN 0.962 nan 8.230 nan 0.000 0.433 26 A N -0.897 122.031 122.820 0.180 0.000 1.969 26 A HA -0.188 4.134 4.320 0.004 0.000 0.218 26 A C 2.123 179.793 177.584 0.143 0.000 1.169 26 A CA 1.653 53.806 52.037 0.193 0.000 0.635 26 A CB -0.675 18.447 19.000 0.203 0.000 0.810 26 A HN 0.607 nan 8.150 nan 0.000 0.445 27 N N -0.997 117.760 118.700 0.096 0.000 2.188 27 N HA -0.164 4.578 4.740 0.004 0.000 0.184 27 N C 1.608 177.108 175.510 -0.017 0.000 1.018 27 N CA 1.358 54.449 53.050 0.067 0.000 0.858 27 N CB -0.347 38.126 38.487 -0.023 0.000 0.989 27 N HN 0.773 nan 8.380 nan 0.000 0.426 28 W N 1.246 122.551 121.300 0.007 0.000 2.358 28 W HA 0.009 4.671 4.660 0.003 0.000 0.303 28 W C 2.457 178.999 176.519 0.038 0.000 1.208 28 W CA 0.163 57.484 57.345 -0.038 0.000 1.274 28 W CB -0.163 29.273 29.460 -0.041 0.000 1.138 28 W HN -0.003 nan 8.180 nan 0.000 0.515 29 M N -0.703 119.049 119.600 0.254 0.000 2.086 29 M HA -0.223 4.259 4.480 0.004 0.000 0.261 29 M C 2.239 178.529 176.300 -0.018 0.000 1.067 29 M CA 1.377 56.777 55.300 0.167 0.000 1.116 29 M CB -1.961 30.750 32.600 0.184 0.000 1.348 29 M HN 0.205 nan 8.290 nan 0.000 0.407 30 c N 0.671 119.065 118.600 -0.343 0.000 2.413 30 c HA -0.171 4.401 4.570 0.004 0.000 0.276 30 c C 2.838 176.898 174.090 -0.049 0.000 1.248 30 c CA 0.938 56.891 56.329 -0.628 0.000 1.742 30 c CB -1.295 40.911 42.510 -0.507 0.000 2.017 30 c HN 0.533 nan 8.230 nan 0.000 0.481 31 L N 2.058 123.331 121.223 0.082 0.000 1.989 31 L HA 0.009 4.352 4.340 0.004 0.000 0.211 31 L C 2.658 179.584 176.870 0.094 0.000 1.071 31 L CA 2.758 57.658 54.840 0.099 0.000 0.749 31 L CB -1.010 41.004 42.059 -0.074 0.000 0.890 31 L HN 0.348 nan 8.230 nan 0.000 0.431 32 A N -0.737 122.180 122.820 0.163 0.000 1.933 32 A HA -0.215 4.107 4.320 0.004 0.000 0.218 32 A C 2.417 179.944 177.584 -0.095 0.000 1.175 32 A CA 1.790 53.877 52.037 0.082 0.000 0.628 32 A CB -0.664 18.404 19.000 0.114 0.000 0.814 32 A HN 0.451 nan 8.150 nan 0.000 0.444 33 K N -0.812 119.453 120.400 -0.226 0.000 2.002 33 K HA -0.194 4.129 4.320 0.004 0.000 0.209 33 K C 1.779 178.013 176.600 -0.610 0.000 1.048 33 K CA 1.852 57.671 56.287 -0.779 0.000 0.930 33 K CB -0.398 31.700 32.500 -0.670 0.000 0.714 33 K HN 0.687 nan 8.250 nan 0.000 0.438 34 W N 1.451 122.655 121.300 -0.161 0.000 2.518 34 W HA 0.007 4.668 4.660 0.002 0.000 0.273 34 W C 2.270 178.757 176.519 -0.053 0.000 1.247 34 W CA -0.036 57.255 57.345 -0.090 0.000 1.288 34 W CB 0.185 29.608 29.460 -0.062 0.000 1.107 34 W HN 0.136 nan 8.180 nan 0.000 0.586 35 E N -0.261 120.015 120.200 0.126 0.000 2.072 35 E HA -0.127 4.226 4.350 0.004 0.000 0.190 35 E C 1.960 178.588 176.600 0.047 0.000 0.982 35 E CA 1.885 58.350 56.400 0.109 0.000 0.803 35 E CB -0.437 29.321 29.700 0.096 0.000 0.755 35 E HN 0.328 nan 8.360 nan 0.000 0.453 36 S N -2.467 113.210 115.700 -0.038 0.000 2.744 36 S HA 0.300 4.772 4.470 0.004 0.000 0.265 36 S C 1.257 175.789 174.600 -0.114 0.000 1.065 36 S CA 0.512 58.683 58.200 -0.047 0.000 1.191 36 S CB 0.931 64.115 63.200 -0.027 0.000 1.150 36 S HN 0.242 nan 8.310 nan 0.000 0.646 37 G N 1.433 110.074 108.800 -0.265 0.000 2.221 37 G HA2 -0.294 3.669 3.960 0.004 0.000 0.265 37 G HA3 -0.294 3.669 3.960 0.004 0.000 0.265 37 G C 0.236 174.979 174.900 -0.261 0.000 1.041 37 G CA 0.108 44.971 45.100 -0.394 0.000 0.807 37 G HN 0.966 nan 8.290 nan 0.000 0.502 38 Y N -3.119 117.139 120.300 -0.071 0.000 3.929 38 Y HA -0.190 4.363 4.550 0.005 0.000 0.225 38 Y C 0.797 176.720 175.900 0.039 0.000 1.200 38 Y CA 0.447 58.521 58.100 -0.043 0.000 1.791 38 Y CB -2.223 36.248 38.460 0.018 0.000 1.561 38 Y HN 0.709 nan 8.280 nan 0.000 0.657 39 N N 0.702 119.465 118.700 0.106 0.000 2.444 39 N HA 0.307 5.049 4.740 0.004 0.000 0.262 39 N C 0.967 176.517 175.510 0.068 0.000 0.974 39 N CA 0.316 53.420 53.050 0.090 0.000 0.933 39 N CB 1.194 39.706 38.487 0.041 0.000 1.137 39 N HN 0.228 nan 8.380 nan 0.000 0.498 40 T N 0.967 115.580 114.554 0.099 0.000 2.995 40 T HA -0.110 4.243 4.350 0.004 0.000 0.269 40 T C 1.400 176.144 174.700 0.074 0.000 1.091 40 T CA 0.834 62.981 62.100 0.079 0.000 1.128 40 T CB -0.053 68.884 68.868 0.115 0.000 0.891 40 T HN 0.670 nan 8.240 nan 0.000 0.492 41 R N 1.358 121.896 120.500 0.063 0.000 2.334 41 R HA 0.551 4.893 4.340 0.004 0.000 0.216 41 R C 0.813 177.151 176.300 0.064 0.000 0.905 41 R CA 0.027 56.166 56.100 0.064 0.000 1.064 41 R CB -0.174 30.152 30.300 0.044 0.000 1.046 41 R HN 0.306 nan 8.270 nan 0.000 0.508 42 A N 1.801 124.654 122.820 0.054 0.000 2.488 42 A HA 0.260 4.583 4.320 0.004 0.000 0.249 42 A C 0.093 177.695 177.584 0.029 0.000 1.083 42 A CA 0.327 52.387 52.037 0.038 0.000 0.768 42 A CB 0.228 19.246 19.000 0.031 0.000 1.017 42 A HN 0.530 nan 8.150 nan 0.000 0.496 43 T N 0.147 114.694 114.554 -0.013 0.000 2.887 43 T HA 0.618 4.971 4.350 0.004 0.000 0.288 43 T C -0.721 173.934 174.700 -0.075 0.000 1.021 43 T CA -0.864 61.164 62.100 -0.120 0.000 1.000 43 T CB 1.424 70.183 68.868 -0.181 0.000 1.034 43 T HN 0.680 nan 8.240 nan 0.000 0.467 44 N N 1.210 119.851 118.700 -0.097 0.000 2.461 44 N HA 0.339 5.082 4.740 0.004 0.000 0.284 44 N C -1.826 173.690 175.510 0.009 0.000 1.049 44 N CA -0.762 52.281 53.050 -0.012 0.000 0.889 44 N CB 1.193 39.688 38.487 0.012 0.000 1.365 44 N HN 0.745 nan 8.380 nan 0.000 0.499 45 Y N 3.328 123.591 120.300 -0.061 0.000 2.335 45 Y HA 0.390 4.942 4.550 0.003 0.000 0.331 45 Y C -0.491 175.404 175.900 -0.009 0.000 1.094 45 Y CA -0.499 57.576 58.100 -0.041 0.000 1.253 45 Y CB 0.613 39.057 38.460 -0.026 0.000 1.203 45 Y HN 0.501 nan 8.280 nan 0.000 0.508 46 N N 6.132 124.439 118.700 -0.654 0.000 2.678 46 N HA 0.225 4.968 4.740 0.004 0.000 0.231 46 N C 0.614 175.636 175.510 -0.814 0.000 1.038 46 N CA 0.370 53.108 53.050 -0.520 0.000 0.932 46 N CB 1.528 39.860 38.487 -0.259 0.000 1.176 46 N HN 0.870 nan 8.380 nan 0.000 0.511 47 A N 2.079 124.528 122.820 -0.620 0.000 1.986 47 A HA -0.128 4.194 4.320 0.004 0.000 0.220 47 A C 2.115 179.602 177.584 -0.162 0.000 1.171 47 A CA 1.999 53.857 52.037 -0.298 0.000 0.640 47 A CB -0.704 18.299 19.000 0.005 0.000 0.811 47 A HN 0.597 nan 8.150 nan 0.000 0.451 48 G N 0.326 109.038 108.800 -0.146 0.000 2.446 48 G HA2 -0.241 3.721 3.960 0.004 0.000 0.217 48 G HA3 -0.241 3.721 3.960 0.004 0.000 0.217 48 G C 1.055 175.913 174.900 -0.070 0.000 1.168 48 G CA 1.513 46.567 45.100 -0.077 0.000 0.771 48 G HN 0.725 nan 8.290 nan 0.000 0.551 49 D N -1.982 118.353 120.400 -0.108 0.000 2.527 49 D HA 0.067 4.710 4.640 0.004 0.000 0.224 49 D C 1.036 177.293 176.300 -0.071 0.000 1.217 49 D CA -0.436 53.522 54.000 -0.069 0.000 0.819 49 D CB -0.215 40.555 40.800 -0.050 0.000 1.061 49 D HN 0.287 nan 8.370 nan 0.000 0.515 50 R N -0.073 120.352 120.500 -0.125 0.000 3.951 50 R HA -0.144 4.198 4.340 0.004 0.000 0.352 50 R C 0.066 176.386 176.300 0.034 0.000 1.178 50 R CA 1.023 57.119 56.100 -0.008 0.000 0.949 50 R CB -2.810 27.550 30.300 0.101 0.000 1.452 50 R HN 0.505 nan 8.270 nan 0.000 0.540 51 S N -0.752 114.899 115.700 -0.082 0.000 2.730 51 S HA 0.700 5.173 4.470 0.004 0.000 0.284 51 S C 0.177 174.785 174.600 0.013 0.000 1.153 51 S CA -0.478 57.730 58.200 0.013 0.000 0.995 51 S CB 2.628 65.826 63.200 -0.003 0.000 1.058 51 S HN 0.107 nan 8.310 nan 0.000 0.552 52 T N 1.425 116.050 114.554 0.118 0.000 2.893 52 T HA 0.474 4.827 4.350 0.004 0.000 0.293 52 T C -1.668 173.014 174.700 -0.030 0.000 1.027 52 T CA -0.724 61.382 62.100 0.011 0.000 0.988 52 T CB 1.399 70.231 68.868 -0.061 0.000 1.043 52 T HN 0.630 nan 8.240 nan 0.000 0.461 53 D N 1.554 121.888 120.400 -0.109 0.000 2.177 53 D HA 0.375 5.018 4.640 0.004 0.000 0.247 53 D C -0.900 175.294 176.300 -0.176 0.000 1.063 53 D CA -0.000 54.010 54.000 0.017 0.000 0.867 53 D CB 1.193 42.052 40.800 0.099 0.000 1.168 53 D HN 0.431 nan 8.370 nan 0.000 0.445 54 Y N 0.224 120.632 120.300 0.180 0.000 2.376 54 Y HA 0.475 5.029 4.550 0.006 0.000 0.340 54 Y C 1.145 177.131 175.900 0.144 0.000 0.965 54 Y CA -0.248 57.942 58.100 0.149 0.000 1.078 54 Y CB 2.061 40.607 38.460 0.143 0.000 1.193 54 Y HN 0.666 nan 8.280 nan 0.000 0.452 55 G N 2.142 111.077 108.800 0.225 0.000 2.642 55 G HA2 -0.321 3.641 3.960 0.004 0.000 0.231 55 G HA3 -0.321 3.641 3.960 0.004 0.000 0.231 55 G C 0.627 175.565 174.900 0.062 0.000 1.338 55 G CA 0.085 45.272 45.100 0.146 0.000 0.883 55 G HN 0.836 nan 8.290 nan 0.000 0.570 56 I N -0.810 119.720 120.570 -0.068 0.000 2.493 56 I HA 0.129 4.302 4.170 0.004 0.000 0.254 56 I C 1.867 177.791 176.117 -0.322 0.000 1.160 56 I CA 1.469 62.620 61.300 -0.249 0.000 1.445 56 I CB -0.116 37.609 38.000 -0.458 0.000 1.086 56 I HN 0.354 nan 8.210 nan 0.000 0.433 57 F N 0.603 120.584 119.950 0.052 0.000 2.695 57 F HA 0.244 4.774 4.527 0.005 0.000 0.303 57 F C 0.685 176.590 175.800 0.175 0.000 1.091 57 F CA -0.508 57.495 58.000 0.004 0.000 1.300 57 F CB -0.204 38.796 39.000 -0.001 0.000 1.071 57 F HN -0.033 nan 8.300 nan 0.000 0.578 58 Q N 1.181 121.180 119.800 0.332 0.000 2.447 58 Q HA -0.208 4.135 4.340 0.004 0.000 0.348 58 Q C -0.233 176.054 176.000 0.478 0.000 1.421 58 Q CA 0.600 56.604 55.803 0.336 0.000 0.978 58 Q CB -1.745 27.154 28.738 0.268 0.000 1.191 58 Q HN 0.459 nan 8.270 nan 0.000 0.371 59 I N 1.108 121.972 120.570 0.490 0.000 2.441 59 I HA 0.103 4.276 4.170 0.004 0.000 0.287 59 I C 1.224 177.621 176.117 0.467 0.000 1.049 59 I CA -0.082 61.493 61.300 0.459 0.000 1.381 59 I CB 0.720 38.948 38.000 0.381 0.000 1.409 59 I HN 0.182 nan 8.210 nan 0.000 0.523 60 N N 3.651 122.641 118.700 0.484 0.000 2.518 60 N HA 0.041 4.784 4.740 0.004 0.000 0.283 60 N C 0.945 176.698 175.510 0.406 0.000 1.119 60 N CA -0.146 53.163 53.050 0.431 0.000 0.983 60 N CB 1.450 40.162 38.487 0.374 0.000 1.139 60 N HN 0.697 nan 8.380 nan 0.000 0.465 61 S N 3.273 119.170 115.700 0.329 0.000 2.481 61 S HA -0.100 4.373 4.470 0.004 0.000 0.231 61 S C 1.754 176.367 174.600 0.022 0.000 0.996 61 S CA 0.361 58.693 58.200 0.220 0.000 0.942 61 S CB -0.027 63.355 63.200 0.303 0.000 0.768 61 S HN 0.719 nan 8.310 nan 0.000 0.520 62 R N -0.176 120.276 120.500 -0.080 0.000 2.092 62 R HA -0.047 4.295 4.340 0.004 0.000 0.231 62 R C 1.190 177.085 176.300 -0.675 0.000 1.119 62 R CA 1.599 57.458 56.100 -0.402 0.000 0.970 62 R CB -0.187 29.767 30.300 -0.576 0.000 0.864 62 R HN 0.561 nan 8.270 nan 0.000 0.440 63 Y N -3.217 116.892 120.300 -0.319 0.000 2.589 63 Y HA 0.162 4.714 4.550 0.004 0.000 0.271 63 Y C 1.061 176.505 175.900 -0.759 0.000 1.107 63 Y CA -0.169 57.489 58.100 -0.737 0.000 1.273 63 Y CB 0.144 37.828 38.460 -1.293 0.000 1.266 63 Y HN 0.029 nan 8.280 nan 0.000 0.504 64 W N -0.854 120.513 121.300 0.112 0.000 2.792 64 W HA 0.307 4.969 4.660 0.004 0.000 0.262 64 W C 0.342 176.870 176.519 0.017 0.000 1.212 64 W CA 0.006 57.387 57.345 0.059 0.000 1.433 64 W CB 0.393 29.890 29.460 0.061 0.000 1.004 64 W HN -0.046 nan 8.180 nan 0.000 0.608 65 c N -0.503 118.208 118.600 0.186 0.000 3.090 65 c HA 0.651 5.223 4.570 0.004 0.000 0.305 65 c C -0.605 173.486 174.090 0.002 0.000 1.292 65 c CA -1.320 55.049 56.329 0.067 0.000 1.482 65 c CB 0.944 43.461 42.510 0.011 0.000 1.897 65 c HN 0.148 nan 8.230 nan 0.000 0.469 66 N N 1.147 119.832 118.700 -0.025 0.000 2.422 66 N HA 0.439 5.182 4.740 0.004 0.000 0.266 66 N C 0.127 175.600 175.510 -0.061 0.000 1.007 66 N CA -0.012 53.021 53.050 -0.030 0.000 0.941 66 N CB 0.952 39.432 38.487 -0.012 0.000 1.115 66 N HN 0.866 nan 8.380 nan 0.000 0.492 67 D N 2.098 122.481 120.400 -0.028 0.000 2.469 67 D HA 0.201 4.843 4.640 0.004 0.000 0.215 67 D C 1.158 177.476 176.300 0.031 0.000 1.154 67 D CA 0.197 54.195 54.000 -0.004 0.000 0.832 67 D CB -0.334 40.510 40.800 0.074 0.000 1.008 67 D HN 0.665 nan 8.370 nan 0.000 0.506 68 G N 2.011 110.822 108.800 0.018 0.000 2.302 68 G HA2 -0.423 3.539 3.960 0.004 0.000 0.263 68 G HA3 -0.423 3.539 3.960 0.004 0.000 0.263 68 G C 0.937 175.853 174.900 0.027 0.000 0.995 68 G CA 0.867 45.978 45.100 0.017 0.000 0.622 68 G HN 0.630 nan 8.290 nan 0.000 0.538 69 K N -0.332 120.098 120.400 0.049 0.000 2.438 69 K HA 0.407 4.730 4.320 0.004 0.000 0.205 69 K C -0.073 176.570 176.600 0.071 0.000 1.033 69 K CA 0.293 56.614 56.287 0.056 0.000 1.089 69 K CB 0.594 33.134 32.500 0.065 0.000 0.857 69 K HN 0.175 nan 8.250 nan 0.000 0.522 70 T N 4.648 119.236 114.554 0.056 0.000 2.743 70 T HA 0.291 4.644 4.350 0.004 0.000 0.292 70 T C -2.620 172.076 174.700 -0.007 0.000 0.972 70 T CA -1.591 60.533 62.100 0.039 0.000 0.967 70 T CB 1.391 70.278 68.868 0.032 0.000 0.926 70 T HN 0.112 nan 8.240 nan 0.000 0.459 71 P HA 0.230 nan 4.420 nan 0.000 0.267 71 P C 0.985 178.251 177.300 -0.056 0.000 1.205 71 P CA 0.304 63.391 63.100 -0.023 0.000 0.765 71 P CB 0.537 32.230 31.700 -0.011 0.000 0.828 72 G N 1.833 110.600 108.800 -0.056 0.000 2.155 72 G HA2 -0.176 3.787 3.960 0.004 0.000 0.257 72 G HA3 -0.176 3.787 3.960 0.004 0.000 0.257 72 G C 0.442 175.270 174.900 -0.120 0.000 0.983 72 G CA 0.129 45.183 45.100 -0.076 0.000 0.676 72 G HN 0.901 nan 8.290 nan 0.000 0.528 73 A N -0.795 121.951 122.820 -0.124 0.000 2.366 73 A HA 0.826 5.148 4.320 0.004 0.000 0.249 73 A C 0.876 178.371 177.584 -0.148 0.000 1.084 73 A CA 0.461 52.390 52.037 -0.180 0.000 0.794 73 A CB 0.907 19.826 19.000 -0.135 0.000 1.034 73 A HN 1.894 nan 8.150 nan 0.000 0.491 74 V N -0.977 118.822 119.914 -0.192 0.000 3.181 74 V HA 0.786 4.909 4.120 0.004 0.000 0.314 74 V C -0.306 175.723 176.094 -0.109 0.000 1.173 74 V CA -0.806 61.419 62.300 -0.124 0.000 1.052 74 V CB 2.068 33.824 31.823 -0.113 0.000 1.123 74 V HN 0.853 nan 8.190 nan 0.000 0.454 75 N N 0.064 118.734 118.700 -0.051 0.000 2.733 75 N HA 0.525 5.267 4.740 0.004 0.000 0.271 75 N C 0.465 176.002 175.510 0.044 0.000 1.720 75 N CA 0.226 53.278 53.050 0.004 0.000 0.803 75 N CB 0.955 39.456 38.487 0.024 0.000 1.208 75 N HN 1.017 nan 8.380 nan 0.000 0.498 76 A N 0.070 122.906 122.820 0.027 0.000 2.015 76 A HA -0.062 4.260 4.320 0.004 0.000 0.219 76 A C 1.814 179.461 177.584 0.105 0.000 1.163 76 A CA 1.005 53.093 52.037 0.086 0.000 0.646 76 A CB -0.491 18.532 19.000 0.038 0.000 0.806 76 A HN 0.642 nan 8.150 nan 0.000 0.448 77 c N 0.418 119.076 118.600 0.097 0.000 2.539 77 c HA 0.079 4.651 4.570 0.004 0.000 0.271 77 c C 0.705 174.502 174.090 -0.489 0.000 1.412 77 c CA 0.140 56.373 56.329 -0.160 0.000 1.729 77 c CB -2.037 40.472 42.510 -0.001 0.000 1.739 77 c HN 0.870 nan 8.230 nan 0.000 0.570 78 H N -0.893 118.224 119.070 0.079 0.000 2.394 78 H HA -0.181 4.377 4.556 0.005 0.000 0.322 78 H C -0.655 174.693 175.328 0.034 0.000 1.012 78 H CA 0.514 56.588 56.048 0.044 0.000 1.084 78 H CB -2.084 27.698 29.762 0.034 0.000 1.597 78 H HN 0.487 nan 8.280 nan 0.000 0.375 79 L N 0.631 121.899 121.223 0.074 0.000 2.434 79 L HA 0.349 4.691 4.340 0.004 0.000 0.260 79 L C 0.506 177.382 176.870 0.009 0.000 0.983 79 L CA -0.953 53.914 54.840 0.044 0.000 0.820 79 L CB 2.215 44.282 42.059 0.015 0.000 1.361 79 L HN 0.305 nan 8.230 nan 0.000 0.410 80 S N -0.060 115.636 115.700 -0.006 0.000 2.549 80 S HA -0.009 4.464 4.470 0.004 0.000 0.286 80 S C 1.193 175.725 174.600 -0.115 0.000 1.314 80 S CA -0.590 57.580 58.200 -0.051 0.000 1.062 80 S CB 0.608 63.786 63.200 -0.036 0.000 0.865 80 S HN 0.729 nan 8.310 nan 0.000 0.498 81 c N 3.918 122.373 118.600 -0.242 0.000 2.409 81 c HA -0.037 4.535 4.570 0.004 0.000 0.288 81 c C 2.994 176.860 174.090 -0.374 0.000 1.395 81 c CA 0.932 56.951 56.329 -0.516 0.000 1.792 81 c CB -2.022 39.732 42.510 -1.261 0.000 1.847 81 c HN 1.004 nan 8.230 nan 0.000 0.534 82 S N 1.077 116.669 115.700 -0.180 0.000 2.383 82 S HA -0.168 4.305 4.470 0.004 0.000 0.229 82 S C 2.025 176.617 174.600 -0.014 0.000 1.030 82 S CA 1.543 59.714 58.200 -0.050 0.000 1.002 82 S CB -0.247 62.942 63.200 -0.018 0.000 0.829 82 S HN 0.670 nan 8.310 nan 0.000 0.467 83 A N 0.694 123.499 122.820 -0.024 0.000 2.070 83 A HA 0.157 4.480 4.320 0.004 0.000 0.220 83 A C 1.815 179.416 177.584 0.029 0.000 1.159 83 A CA 0.919 52.960 52.037 0.007 0.000 0.656 83 A CB -0.463 18.541 19.000 0.007 0.000 0.800 83 A HN 0.603 nan 8.150 nan 0.000 0.453 84 L N -0.880 120.362 121.223 0.032 0.000 2.611 84 L HA 0.215 4.558 4.340 0.004 0.000 0.229 84 L C 0.797 177.744 176.870 0.127 0.000 1.137 84 L CA 0.031 54.926 54.840 0.092 0.000 0.901 84 L CB 0.024 42.162 42.059 0.131 0.000 1.098 84 L HN 0.313 nan 8.230 nan 0.000 0.456 85 L N -1.015 120.271 121.223 0.105 0.000 2.959 85 L HA 0.229 4.571 4.340 0.004 0.000 0.259 85 L C 0.486 177.401 176.870 0.075 0.000 1.185 85 L CA -0.152 54.756 54.840 0.114 0.000 0.998 85 L CB 0.269 42.412 42.059 0.141 0.000 1.337 85 L HN 0.264 nan 8.230 nan 0.000 0.555 86 Q N 0.296 120.132 119.800 0.061 0.000 2.394 86 Q HA 0.008 4.351 4.340 0.004 0.000 0.248 86 Q C 0.212 176.244 176.000 0.054 0.000 0.992 86 Q CA -0.366 55.465 55.803 0.047 0.000 0.888 86 Q CB 1.284 30.046 28.738 0.039 0.000 1.257 86 Q HN 0.033 nan 8.270 nan 0.000 0.462 87 D N 0.444 120.863 120.400 0.032 0.000 2.144 87 D HA -0.122 4.521 4.640 0.004 0.000 0.199 87 D C 0.278 176.622 176.300 0.073 0.000 0.984 87 D CA 1.022 55.035 54.000 0.021 0.000 0.834 87 D CB 0.014 40.790 40.800 -0.040 0.000 0.955 87 D HN 0.379 nan 8.370 nan 0.000 0.465 88 N N 1.116 119.851 118.700 0.057 0.000 2.442 88 N HA 0.006 4.749 4.740 0.004 0.000 0.265 88 N C 0.706 176.261 175.510 0.075 0.000 1.138 88 N CA -0.045 53.050 53.050 0.074 0.000 0.956 88 N CB 0.733 39.243 38.487 0.038 0.000 1.067 88 N HN 0.144 nan 8.380 nan 0.000 0.474 89 I N 1.321 121.941 120.570 0.084 0.000 3.855 89 I HA 0.249 4.422 4.170 0.004 0.000 0.327 89 I C 1.446 177.563 176.117 0.001 0.000 1.359 89 I CA -0.440 60.876 61.300 0.028 0.000 1.142 89 I CB 0.121 38.091 38.000 -0.051 0.000 1.041 89 I HN 0.323 nan 8.210 nan 0.000 0.403 90 A N 1.919 124.741 122.820 0.002 0.000 1.883 90 A HA -0.210 4.113 4.320 0.004 0.000 0.217 90 A C 1.927 179.497 177.584 -0.022 0.000 1.186 90 A CA 2.255 54.280 52.037 -0.021 0.000 0.624 90 A CB -0.569 18.423 19.000 -0.012 0.000 0.822 90 A HN 0.500 nan 8.150 nan 0.000 0.444 91 D N -0.101 120.299 120.400 0.000 0.000 2.144 91 D HA -0.021 4.622 4.640 0.004 0.000 0.200 91 D C 2.217 178.525 176.300 0.014 0.000 0.978 91 D CA 1.421 55.423 54.000 0.003 0.000 0.833 91 D CB -0.436 40.374 40.800 0.017 0.000 0.961 91 D HN 0.436 nan 8.370 nan 0.000 0.470 92 A N 0.645 123.495 122.820 0.049 0.000 1.933 92 A HA -0.118 4.205 4.320 0.004 0.000 0.218 92 A C 2.519 180.186 177.584 0.138 0.000 1.175 92 A CA 1.010 53.123 52.037 0.128 0.000 0.628 92 A CB -0.643 18.438 19.000 0.136 0.000 0.814 92 A HN 0.141 nan 8.150 nan 0.000 0.444 93 V N -0.288 119.651 119.914 0.042 0.000 2.358 93 V HA -0.198 3.925 4.120 0.004 0.000 0.246 93 V C 3.042 178.993 176.094 -0.240 0.000 1.047 93 V CA 1.748 63.974 62.300 -0.123 0.000 1.035 93 V CB -1.034 30.686 31.823 -0.172 0.000 0.658 93 V HN 0.609 nan 8.190 nan 0.000 0.452 94 A N -1.262 121.462 122.820 -0.160 0.000 1.940 94 A HA -0.302 4.020 4.320 0.004 0.000 0.219 94 A C 2.400 179.889 177.584 -0.159 0.000 1.176 94 A CA 2.203 54.139 52.037 -0.168 0.000 0.631 94 A CB -1.126 17.816 19.000 -0.096 0.000 0.814 94 A HN 0.608 nan 8.150 nan 0.000 0.446 95 c N -1.031 117.506 118.600 -0.106 0.000 2.466 95 c HA 0.237 4.810 4.570 0.004 0.000 0.278 95 c C 3.171 177.171 174.090 -0.151 0.000 1.288 95 c CA 0.899 57.175 56.329 -0.088 0.000 1.722 95 c CB -1.272 41.237 42.510 -0.001 0.000 2.017 95 c HN 0.679 nan 8.230 nan 0.000 0.488 96 A N 0.488 123.214 122.820 -0.156 0.000 1.940 96 A HA -0.198 4.124 4.320 0.004 0.000 0.219 96 A C 2.189 179.683 177.584 -0.149 0.000 1.176 96 A CA 1.873 53.801 52.037 -0.181 0.000 0.631 96 A CB -0.562 18.051 19.000 -0.645 0.000 0.814 96 A HN 0.764 nan 8.150 nan 0.000 0.446 97 K N -1.016 119.199 120.400 -0.308 0.000 2.097 97 K HA -0.153 4.169 4.320 0.004 0.000 0.205 97 K C 2.309 178.895 176.600 -0.023 0.000 1.050 97 K CA 1.385 57.500 56.287 -0.286 0.000 0.938 97 K CB -0.131 31.916 32.500 -0.754 0.000 0.718 97 K HN 0.313 nan 8.250 nan 0.000 0.442 98 R N 1.466 121.911 120.500 -0.092 0.000 2.081 98 R HA -0.102 4.241 4.340 0.004 0.000 0.235 98 R C 1.900 178.131 176.300 -0.114 0.000 1.131 98 R CA 1.365 57.448 56.100 -0.028 0.000 0.960 98 R CB -0.865 29.430 30.300 -0.007 0.000 0.856 98 R HN -0.031 nan 8.270 nan 0.000 0.436 99 V N 0.590 120.222 119.914 -0.470 0.000 2.282 99 V HA -0.248 3.875 4.120 0.004 0.000 0.249 99 V C 2.169 178.058 176.094 -0.341 0.000 1.057 99 V CA 2.016 63.754 62.300 -0.936 0.000 1.032 99 V CB -0.714 30.332 31.823 -1.295 0.000 0.645 99 V HN 0.461 nan 8.190 nan 0.000 0.447 100 V N -1.827 118.035 119.914 -0.087 0.000 3.573 100 V HA 0.094 4.216 4.120 0.004 0.000 0.270 100 V C 1.996 178.126 176.094 0.059 0.000 1.221 100 V CA 0.928 63.241 62.300 0.023 0.000 1.163 100 V CB -0.953 30.974 31.823 0.172 0.000 0.847 100 V HN 0.407 nan 8.190 nan 0.000 0.468 101 R N 0.305 120.856 120.500 0.086 0.000 2.275 101 R HA 0.122 4.464 4.340 0.004 0.000 0.199 101 R C 0.092 176.421 176.300 0.049 0.000 0.989 101 R CA 0.340 56.486 56.100 0.077 0.000 1.016 101 R CB -0.013 30.356 30.300 0.116 0.000 0.918 101 R HN 0.534 nan 8.270 nan 0.000 0.473 102 D N -0.160 120.270 120.400 0.051 0.000 2.354 102 D HA 0.092 4.735 4.640 0.004 0.000 0.247 102 D C -1.510 174.788 176.300 -0.003 0.000 1.138 102 D CA -2.032 51.997 54.000 0.048 0.000 0.958 102 D CB 0.841 41.712 40.800 0.118 0.000 1.144 102 D HN -0.250 nan 8.370 nan 0.000 0.458 103 P HA -0.161 nan 4.420 nan 0.000 0.216 103 P C 0.984 178.258 177.300 -0.043 0.000 1.153 103 P CA 1.399 64.484 63.100 -0.026 0.000 0.858 103 P CB 0.249 31.936 31.700 -0.023 0.000 0.789 104 Q N -1.156 118.613 119.800 -0.051 0.000 2.291 104 Q HA -0.000 4.342 4.340 0.004 0.000 0.206 104 Q C 1.509 177.444 176.000 -0.109 0.000 0.976 104 Q CA 0.817 56.580 55.803 -0.067 0.000 0.875 104 Q CB -0.585 28.111 28.738 -0.070 0.000 0.927 104 Q HN 0.239 nan 8.270 nan 0.000 0.450 105 G N 1.461 110.191 108.800 -0.116 0.000 2.611 105 G HA2 -0.397 3.565 3.960 0.004 0.000 0.301 105 G HA3 -0.397 3.565 3.960 0.004 0.000 0.301 105 G C 0.565 175.334 174.900 -0.218 0.000 1.233 105 G CA 0.300 45.304 45.100 -0.158 0.000 0.993 105 G HN 0.430 nan 8.290 nan 0.000 0.553 106 I N 1.357 121.690 120.570 -0.394 0.000 3.001 106 I HA 0.049 4.222 4.170 0.004 0.000 0.268 106 I C 2.657 178.526 176.117 -0.413 0.000 1.267 106 I CA 1.222 62.205 61.300 -0.530 0.000 1.472 106 I CB -0.155 37.093 38.000 -1.253 0.000 1.089 106 I HN 0.467 nan 8.210 nan 0.000 0.468 107 R N 0.479 120.795 120.500 -0.307 0.000 2.341 107 R HA -0.065 4.277 4.340 0.004 0.000 0.213 107 R C 2.259 178.591 176.300 0.054 0.000 1.082 107 R CA 0.846 56.958 56.100 0.020 0.000 1.017 107 R CB -0.341 29.992 30.300 0.054 0.000 0.860 107 R HN 0.436 nan 8.270 nan 0.000 0.473 108 A N 0.719 123.498 122.820 -0.068 0.000 1.978 108 A HA -0.145 4.177 4.320 0.004 0.000 0.220 108 A C 0.387 177.900 177.584 -0.118 0.000 1.170 108 A CA 0.758 52.676 52.037 -0.198 0.000 0.636 108 A CB -0.236 18.443 19.000 -0.536 0.000 0.810 108 A HN 0.300 nan 8.150 nan 0.000 0.448 109 W N 0.068 121.377 121.300 0.015 0.000 2.332 109 W HA 0.379 5.041 4.660 0.004 0.000 0.306 109 W C 0.696 177.301 176.519 0.143 0.000 1.149 109 W CA -0.743 56.656 57.345 0.090 0.000 1.271 109 W CB 1.064 30.584 29.460 0.100 0.000 1.243 109 W HN 0.001 nan 8.180 nan 0.000 0.459 110 V N 3.643 123.740 119.914 0.306 0.000 2.490 110 V HA -0.310 3.812 4.120 0.004 0.000 0.250 110 V C 2.293 178.496 176.094 0.181 0.000 1.061 110 V CA 2.393 64.816 62.300 0.205 0.000 1.064 110 V CB -1.063 30.837 31.823 0.129 0.000 0.670 110 V HN 0.732 nan 8.190 nan 0.000 0.461 111 A N -0.865 122.083 122.820 0.213 0.000 1.972 111 A HA -0.273 4.049 4.320 0.004 0.000 0.219 111 A C 1.936 179.572 177.584 0.088 0.000 1.169 111 A CA 1.794 53.905 52.037 0.124 0.000 0.635 111 A CB -0.837 18.271 19.000 0.180 0.000 0.810 111 A HN 0.755 nan 8.150 nan 0.000 0.446 112 W N 0.772 122.093 121.300 0.035 0.000 2.381 112 W HA -0.147 4.515 4.660 0.004 0.000 0.301 112 W C 2.307 178.795 176.519 -0.052 0.000 1.205 112 W CA 1.804 59.133 57.345 -0.028 0.000 1.285 112 W CB -0.079 29.370 29.460 -0.017 0.000 1.133 112 W HN 0.255 nan 8.180 nan 0.000 0.521 113 R N -0.051 120.513 120.500 0.106 0.000 2.081 113 R HA -0.169 4.174 4.340 0.004 0.000 0.235 113 R C 1.882 178.031 176.300 -0.252 0.000 1.131 113 R CA 1.696 57.734 56.100 -0.104 0.000 0.960 113 R CB -0.809 29.537 30.300 0.076 0.000 0.856 113 R HN 0.208 nan 8.270 nan 0.000 0.436 114 N N 0.276 118.863 118.700 -0.189 0.000 2.142 114 N HA -0.100 4.643 4.740 0.004 0.000 0.186 114 N C 1.496 176.778 175.510 -0.380 0.000 1.023 114 N CA 1.178 54.085 53.050 -0.238 0.000 0.852 114 N CB 0.006 38.379 38.487 -0.191 0.000 0.998 114 N HN 0.144 nan 8.380 nan 0.000 0.424 115 R N -1.073 119.131 120.500 -0.494 0.000 2.373 115 R HA 0.327 4.669 4.340 0.004 0.000 0.221 115 R C 0.937 176.916 176.300 -0.534 0.000 0.893 115 R CA 0.131 55.799 56.100 -0.721 0.000 1.049 115 R CB 0.144 29.653 30.300 -1.318 0.000 1.119 115 R HN 0.284 nan 8.270 nan 0.000 0.535 116 c N -0.637 117.599 118.600 -0.606 0.000 3.060 116 c HA 0.190 4.762 4.570 0.004 0.000 0.548 116 c C 1.134 174.743 174.090 -0.802 0.000 1.317 116 c CA -0.441 55.504 56.329 -0.642 0.000 2.592 116 c CB 0.138 42.155 42.510 -0.821 0.000 3.519 116 c HN 0.355 nan 8.230 nan 0.000 0.524 117 Q N 2.242 121.285 119.800 -1.263 0.000 2.286 117 Q HA 0.002 4.345 4.340 0.004 0.000 0.290 117 Q C -0.047 175.684 176.000 -0.449 0.000 1.049 117 Q CA 0.831 55.998 55.803 -1.061 0.000 0.923 117 Q CB 0.211 28.348 28.738 -1.002 0.000 1.183 117 Q HN 0.557 nan 8.270 nan 0.000 0.383 118 N N 1.680 120.226 118.700 -0.256 0.000 2.753 118 N HA -0.203 4.540 4.740 0.004 0.000 0.251 118 N C -1.135 174.305 175.510 -0.117 0.000 1.097 118 N CA 1.347 54.316 53.050 -0.135 0.000 0.786 118 N CB -0.745 37.671 38.487 -0.119 0.000 1.137 118 N HN 0.615 nan 8.380 nan 0.000 0.566 119 R N 0.057 120.478 120.500 -0.132 0.000 2.856 119 R HA 0.339 4.682 4.340 0.004 0.000 0.258 119 R C -0.277 176.015 176.300 -0.013 0.000 1.066 119 R CA -0.844 55.212 56.100 -0.073 0.000 1.045 119 R CB 0.847 31.096 30.300 -0.085 0.000 1.178 119 R HN -0.082 nan 8.270 nan 0.000 0.499 120 D N 1.594 122.003 120.400 0.015 0.000 2.352 120 D HA 0.064 4.707 4.640 0.004 0.000 0.245 120 D C 0.545 176.903 176.300 0.096 0.000 1.224 120 D CA -0.254 53.771 54.000 0.042 0.000 0.879 120 D CB 1.168 41.983 40.800 0.024 0.000 1.057 120 D HN 0.361 nan 8.370 nan 0.000 0.491 121 V N 1.910 121.911 119.914 0.146 0.000 3.376 121 V HA 0.267 4.389 4.120 0.004 0.000 0.313 121 V C 1.821 178.082 176.094 0.279 0.000 1.393 121 V CA -0.216 62.270 62.300 0.310 0.000 1.125 121 V CB -0.392 31.617 31.823 0.311 0.000 1.037 121 V HN 0.316 nan 8.190 nan 0.000 0.440 122 R N 1.758 122.338 120.500 0.133 0.000 2.127 122 R HA -0.188 4.155 4.340 0.004 0.000 0.238 122 R C 2.409 178.740 176.300 0.051 0.000 1.134 122 R CA 2.032 58.187 56.100 0.092 0.000 0.975 122 R CB -0.317 30.014 30.300 0.052 0.000 0.865 122 R HN 0.883 nan 8.270 nan 0.000 0.447 123 Q N -0.168 119.609 119.800 -0.038 0.000 2.181 123 Q HA -0.217 4.126 4.340 0.004 0.000 0.205 123 Q C 1.156 177.059 176.000 -0.162 0.000 0.980 123 Q CA 1.630 57.349 55.803 -0.141 0.000 0.862 123 Q CB -0.465 28.122 28.738 -0.251 0.000 0.905 123 Q HN 0.420 nan 8.270 nan 0.000 0.429 124 Y N 1.262 121.611 120.300 0.081 0.000 2.333 124 Y HA -0.105 4.447 4.550 0.003 0.000 0.290 124 Y C 2.242 178.180 175.900 0.064 0.000 1.144 124 Y CA 1.290 59.448 58.100 0.096 0.000 1.228 124 Y CB 0.185 38.727 38.460 0.136 0.000 0.985 124 Y HN 0.258 nan 8.280 nan 0.000 0.542 125 V N -3.038 116.972 119.914 0.160 0.000 3.528 125 V HA 0.205 4.328 4.120 0.004 0.000 0.294 125 V C 0.332 176.459 176.094 0.055 0.000 1.404 125 V CA -0.440 61.921 62.300 0.102 0.000 1.065 125 V CB -0.322 31.567 31.823 0.109 0.000 0.904 125 V HN -0.011 nan 8.190 nan 0.000 0.435 126 Q N 2.024 121.845 119.800 0.035 0.000 2.247 126 Q HA 0.443 4.786 4.340 0.004 0.000 0.288 126 Q C 1.395 177.403 176.000 0.012 0.000 1.079 126 Q CA 1.745 57.558 55.803 0.017 0.000 0.932 126 Q CB 0.247 28.984 28.738 -0.002 0.000 1.133 126 Q HN 1.071 nan 8.270 nan 0.000 0.377 127 G N 2.291 111.098 108.800 0.013 0.000 2.179 127 G HA2 -0.325 3.637 3.960 0.004 0.000 0.260 127 G HA3 -0.325 3.637 3.960 0.004 0.000 0.260 127 G C 0.779 175.685 174.900 0.010 0.000 0.977 127 G CA 0.282 45.388 45.100 0.009 0.000 0.641 127 G HN 0.713 nan 8.290 nan 0.000 0.533 128 c N 0.813 119.421 118.600 0.014 0.000 2.562 128 c HA 0.526 5.098 4.570 0.004 0.000 0.266 128 c C 2.313 176.409 174.090 0.011 0.000 1.382 128 c CA 0.569 56.904 56.329 0.010 0.000 1.742 128 c CB -1.039 41.477 42.510 0.011 0.000 1.812 128 c HN 2.081 nan 8.230 nan 0.000 0.559 129 G N 1.235 110.044 108.800 0.014 0.000 2.198 129 G HA2 -0.159 3.804 3.960 0.004 0.000 0.257 129 G HA3 -0.159 3.804 3.960 0.004 0.000 0.257 129 G C 0.035 174.945 174.900 0.016 0.000 1.042 129 G CA 0.593 45.701 45.100 0.014 0.000 0.791 129 G HN 0.912 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.927 119.914 0.022 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556