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 1b7m_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcMKRVV 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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.261 56.287 -0.042 0.000 0.838 1 K CB 0.000 32.418 32.500 -0.137 0.000 1.064 2 V N 5.061 124.966 119.914 -0.015 0.000 2.334 2 V HA 0.438 4.561 4.120 0.003 0.000 0.281 2 V C -0.385 175.744 176.094 0.058 0.000 1.016 2 V CA -0.585 61.765 62.300 0.083 0.000 0.832 2 V CB 0.547 32.406 31.823 0.060 0.000 0.999 2 V HN 0.589 nan 8.190 nan 0.000 0.439 3 F N 2.574 122.534 119.950 0.017 0.000 2.418 3 F HA 0.274 4.803 4.527 0.003 0.000 0.341 3 F C 1.250 177.031 175.800 -0.032 0.000 1.120 3 F CA 0.003 57.971 58.000 -0.053 0.000 1.232 3 F CB 0.690 39.586 39.000 -0.175 0.000 1.175 3 F HN 0.438 nan 8.300 nan 0.000 0.569 4 E N 2.175 122.440 120.200 0.109 0.000 2.349 4 E HA 0.094 4.446 4.350 0.003 0.000 0.265 4 E C 1.045 177.639 176.600 -0.009 0.000 1.064 4 E CA -0.402 56.041 56.400 0.072 0.000 0.886 4 E CB 1.135 30.853 29.700 0.030 0.000 1.036 4 E HN 0.615 nan 8.360 nan 0.000 0.413 5 R N 1.721 122.217 120.500 -0.007 0.000 2.115 5 R HA -0.217 4.125 4.340 0.003 0.000 0.239 5 R C 1.847 178.084 176.300 -0.105 0.000 1.133 5 R CA 2.403 58.433 56.100 -0.117 0.000 0.935 5 R CB -0.425 29.940 30.300 0.108 0.000 0.853 5 R HN 0.598 nan 8.270 nan 0.000 0.433 6 c N 0.528 119.117 118.600 -0.018 0.000 2.432 6 c HA -0.001 4.571 4.570 0.003 0.000 0.280 6 c C 2.494 176.584 174.090 -0.000 0.000 1.353 6 c CA 0.550 56.877 56.329 -0.005 0.000 1.766 6 c CB -0.796 41.722 42.510 0.013 0.000 1.924 6 c HN 0.652 nan 8.230 nan 0.000 0.509 7 E N 0.676 120.890 120.200 0.024 0.000 2.077 7 E HA -0.226 4.126 4.350 0.003 0.000 0.193 7 E C 2.054 178.731 176.600 0.127 0.000 0.989 7 E CA 1.047 57.499 56.400 0.088 0.000 0.800 7 E CB -0.149 29.619 29.700 0.114 0.000 0.746 7 E HN 0.490 nan 8.360 nan 0.000 0.452 8 L N 0.891 122.134 121.223 0.034 0.000 2.056 8 L HA -0.055 4.287 4.340 0.003 0.000 0.207 8 L C 2.270 179.016 176.870 -0.206 0.000 1.078 8 L CA 2.086 56.766 54.840 -0.267 0.000 0.749 8 L CB -0.758 40.934 42.059 -0.612 0.000 0.901 8 L HN 0.169 nan 8.230 nan 0.000 0.433 9 A N -0.444 122.302 122.820 -0.123 0.000 1.908 9 A HA -0.226 4.096 4.320 0.003 0.000 0.218 9 A C 2.447 180.014 177.584 -0.029 0.000 1.181 9 A CA 1.883 53.889 52.037 -0.051 0.000 0.627 9 A CB -0.521 18.477 19.000 -0.003 0.000 0.818 9 A HN 0.496 nan 8.150 nan 0.000 0.445 10 R N -1.229 119.261 120.500 -0.015 0.000 2.090 10 R HA -0.050 4.292 4.340 0.003 0.000 0.228 10 R C 2.266 178.559 176.300 -0.012 0.000 1.110 10 R CA 1.587 57.686 56.100 -0.002 0.000 0.973 10 R CB -0.612 29.695 30.300 0.012 0.000 0.869 10 R HN 0.523 nan 8.270 nan 0.000 0.440 11 T N 1.716 116.260 114.554 -0.017 0.000 2.708 11 T HA -0.102 4.250 4.350 0.003 0.000 0.266 11 T C 1.857 176.506 174.700 -0.085 0.000 1.037 11 T CA 1.083 63.167 62.100 -0.026 0.000 1.146 11 T CB -0.120 68.744 68.868 -0.006 0.000 0.865 11 T HN 0.128 nan 8.240 nan 0.000 0.435 12 L N 0.461 121.609 121.223 -0.126 0.000 2.093 12 L HA -0.033 4.309 4.340 0.003 0.000 0.208 12 L C 2.690 179.494 176.870 -0.109 0.000 1.085 12 L CA 1.204 55.954 54.840 -0.149 0.000 0.755 12 L CB -0.391 41.581 42.059 -0.146 0.000 0.904 12 L HN 0.208 nan 8.230 nan 0.000 0.435 13 K N 0.371 120.740 120.400 -0.051 0.000 2.057 13 K HA -0.144 4.178 4.320 0.003 0.000 0.206 13 K C 2.235 178.821 176.600 -0.024 0.000 1.050 13 K CA 1.074 57.350 56.287 -0.017 0.000 0.935 13 K CB 0.069 32.574 32.500 0.009 0.000 0.715 13 K HN 0.167 nan 8.250 nan 0.000 0.439 14 R N 0.263 120.746 120.500 -0.028 0.000 2.193 14 R HA -0.037 4.305 4.340 0.003 0.000 0.229 14 R C 1.735 178.011 176.300 -0.039 0.000 1.110 14 R CA 0.763 56.849 56.100 -0.023 0.000 0.988 14 R CB -0.049 30.242 30.300 -0.015 0.000 0.871 14 R HN 0.255 nan 8.270 nan 0.000 0.458 15 L N -0.374 120.806 121.223 -0.072 0.000 2.611 15 L HA 0.185 4.527 4.340 0.003 0.000 0.229 15 L C 0.849 177.649 176.870 -0.117 0.000 1.137 15 L CA 0.159 54.938 54.840 -0.102 0.000 0.901 15 L CB 0.354 42.326 42.059 -0.145 0.000 1.098 15 L HN 0.373 nan 8.230 nan 0.000 0.456 16 G N -0.144 108.613 108.800 -0.071 0.000 2.160 16 G HA2 -0.282 3.680 3.960 0.003 0.000 0.244 16 G HA3 -0.282 3.680 3.960 0.003 0.000 0.244 16 G C 0.753 175.641 174.900 -0.020 0.000 1.022 16 G CA 0.197 45.283 45.100 -0.023 0.000 0.741 16 G HN 0.150 nan 8.290 nan 0.000 0.508 17 M N 0.112 119.646 119.600 -0.110 0.000 2.514 17 M HA 0.131 4.613 4.480 0.003 0.000 0.258 17 M C 0.929 177.356 176.300 0.212 0.000 1.119 17 M CA 0.243 55.447 55.300 -0.160 0.000 1.111 17 M CB -0.456 31.774 32.600 -0.616 0.000 1.390 17 M HN 0.286 nan 8.290 nan 0.000 0.475 18 D N 1.367 121.864 120.400 0.161 0.000 2.346 18 D HA 0.292 4.934 4.640 0.003 0.000 0.267 18 D C 1.163 177.582 176.300 0.199 0.000 1.320 18 D CA 1.226 55.344 54.000 0.197 0.000 0.951 18 D CB -0.107 40.762 40.800 0.115 0.000 1.079 18 D HN 0.571 nan 8.370 nan 0.000 0.509 19 G N 3.616 112.558 108.800 0.237 0.000 2.141 19 G HA2 -0.324 3.638 3.960 0.003 0.000 0.242 19 G HA3 -0.324 3.638 3.960 0.003 0.000 0.242 19 G C 0.211 175.208 174.900 0.163 0.000 0.982 19 G CA 0.017 45.206 45.100 0.148 0.000 0.662 19 G HN 0.582 nan 8.290 nan 0.000 0.527 20 Y N 2.778 123.202 120.300 0.206 0.000 2.713 20 Y HA 0.347 4.899 4.550 0.004 0.000 0.341 20 Y C 1.532 177.519 175.900 0.144 0.000 1.167 20 Y CA 0.577 58.786 58.100 0.182 0.000 1.503 20 Y CB 0.215 38.811 38.460 0.226 0.000 1.199 20 Y HN 0.359 nan 8.280 nan 0.000 0.525 21 R N 3.990 124.239 120.500 -0.417 0.000 3.525 21 R HA -0.211 4.131 4.340 0.003 0.000 0.276 21 R C 0.987 177.209 176.300 -0.130 0.000 1.116 21 R CA 0.929 56.861 56.100 -0.281 0.000 0.745 21 R CB -2.220 27.930 30.300 -0.249 0.000 1.185 21 R HN 1.392 nan 8.270 nan 0.000 0.454 22 G N -0.359 108.388 108.800 -0.089 0.000 2.179 22 G HA2 -0.321 3.641 3.960 0.003 0.000 0.260 22 G HA3 -0.321 3.641 3.960 0.003 0.000 0.260 22 G C 0.239 175.088 174.900 -0.085 0.000 0.977 22 G CA 0.300 45.359 45.100 -0.068 0.000 0.641 22 G HN 0.399 nan 8.290 nan 0.000 0.533 23 I N 2.875 123.383 120.570 -0.103 0.000 2.291 23 I HA 0.367 4.540 4.170 0.003 0.000 0.290 23 I C 1.261 177.300 176.117 -0.130 0.000 1.050 23 I CA -0.165 60.967 61.300 -0.280 0.000 1.245 23 I CB 1.234 38.777 38.000 -0.762 0.000 1.405 23 I HN 0.335 nan 8.210 nan 0.000 0.478 24 S N 5.358 121.006 115.700 -0.088 0.000 2.569 24 S HA 0.033 4.505 4.470 0.003 0.000 0.274 24 S C 1.028 175.690 174.600 0.105 0.000 1.353 24 S CA -0.590 57.632 58.200 0.037 0.000 1.023 24 S CB 1.016 64.242 63.200 0.042 0.000 0.876 24 S HN 0.596 nan 8.310 nan 0.000 0.540 25 L N 2.107 123.460 121.223 0.218 0.000 2.079 25 L HA 0.013 4.355 4.340 0.003 0.000 0.210 25 L C 2.693 179.707 176.870 0.240 0.000 1.081 25 L CA 2.320 57.347 54.840 0.311 0.000 0.752 25 L CB -1.560 40.613 42.059 0.189 0.000 0.896 25 L HN 0.971 nan 8.230 nan 0.000 0.433 26 A N -0.700 122.218 122.820 0.163 0.000 1.940 26 A HA -0.246 4.076 4.320 0.003 0.000 0.219 26 A C 2.150 179.795 177.584 0.102 0.000 1.176 26 A CA 1.989 54.124 52.037 0.163 0.000 0.631 26 A CB -0.742 18.361 19.000 0.173 0.000 0.814 26 A HN 0.615 nan 8.150 nan 0.000 0.446 27 N N -1.094 117.635 118.700 0.048 0.000 2.142 27 N HA -0.171 4.571 4.740 0.003 0.000 0.186 27 N C 1.656 177.161 175.510 -0.009 0.000 1.023 27 N CA 1.478 54.544 53.050 0.026 0.000 0.852 27 N CB -0.367 38.064 38.487 -0.095 0.000 0.998 27 N HN 0.790 nan 8.380 nan 0.000 0.424 28 W N 1.165 122.462 121.300 -0.006 0.000 2.381 28 W HA 0.003 4.665 4.660 0.003 0.000 0.301 28 W C 2.430 178.978 176.519 0.050 0.000 1.205 28 W CA 0.037 57.365 57.345 -0.027 0.000 1.285 28 W CB -0.199 29.235 29.460 -0.043 0.000 1.133 28 W HN -0.013 nan 8.180 nan 0.000 0.521 29 M N -0.536 119.202 119.600 0.231 0.000 2.086 29 M HA -0.213 4.269 4.480 0.003 0.000 0.261 29 M C 2.214 178.480 176.300 -0.057 0.000 1.067 29 M CA 1.316 56.682 55.300 0.111 0.000 1.116 29 M CB -1.983 30.691 32.600 0.123 0.000 1.348 29 M HN 0.222 nan 8.290 nan 0.000 0.407 30 c N 0.466 118.844 118.600 -0.370 0.000 2.429 30 c HA -0.150 4.422 4.570 0.003 0.000 0.277 30 c C 2.828 176.919 174.090 0.002 0.000 1.262 30 c CA 0.810 56.776 56.329 -0.605 0.000 1.733 30 c CB -1.237 40.971 42.510 -0.504 0.000 2.010 30 c HN 0.523 nan 8.230 nan 0.000 0.483 31 L N 1.848 123.144 121.223 0.123 0.000 2.027 31 L HA 0.089 4.431 4.340 0.003 0.000 0.206 31 L C 2.659 179.614 176.870 0.141 0.000 1.074 31 L CA 2.537 57.476 54.840 0.165 0.000 0.745 31 L CB -0.922 41.155 42.059 0.029 0.000 0.898 31 L HN 0.334 nan 8.230 nan 0.000 0.433 32 A N -0.442 122.478 122.820 0.166 0.000 1.933 32 A HA -0.251 4.072 4.320 0.003 0.000 0.218 32 A C 2.313 179.873 177.584 -0.039 0.000 1.175 32 A CA 1.933 53.977 52.037 0.012 0.000 0.628 32 A CB -0.616 18.299 19.000 -0.143 0.000 0.814 32 A HN 0.481 nan 8.150 nan 0.000 0.444 33 K N -0.808 119.536 120.400 -0.093 0.000 2.026 33 K HA -0.170 4.152 4.320 0.003 0.000 0.208 33 K C 1.564 177.829 176.600 -0.559 0.000 1.048 33 K CA 1.922 57.847 56.287 -0.602 0.000 0.929 33 K CB -0.647 31.529 32.500 -0.540 0.000 0.713 33 K HN 0.605 nan 8.250 nan 0.000 0.439 34 W N 1.144 122.395 121.300 -0.082 0.000 2.518 34 W HA 0.043 4.704 4.660 0.001 0.000 0.273 34 W C 2.097 178.615 176.519 -0.001 0.000 1.247 34 W CA 0.367 57.694 57.345 -0.031 0.000 1.288 34 W CB 0.188 29.649 29.460 0.001 0.000 1.107 34 W HN 0.116 nan 8.180 nan 0.000 0.586 35 E N -0.245 120.053 120.200 0.162 0.000 2.028 35 E HA -0.131 4.221 4.350 0.003 0.000 0.190 35 E C 2.103 178.746 176.600 0.072 0.000 0.984 35 E CA 1.987 58.477 56.400 0.149 0.000 0.800 35 E CB -0.598 29.185 29.700 0.139 0.000 0.758 35 E HN 0.323 nan 8.360 nan 0.000 0.448 36 S N -2.662 113.025 115.700 -0.022 0.000 2.651 36 S HA 0.329 4.801 4.470 0.003 0.000 0.259 36 S C 1.344 175.875 174.600 -0.115 0.000 1.073 36 S CA 0.550 58.726 58.200 -0.040 0.000 1.090 36 S CB 1.225 64.409 63.200 -0.027 0.000 1.042 36 S HN 0.272 nan 8.310 nan 0.000 0.581 37 G N 1.224 109.866 108.800 -0.263 0.000 2.149 37 G HA2 -0.283 3.679 3.960 0.003 0.000 0.235 37 G HA3 -0.283 3.679 3.960 0.003 0.000 0.235 37 G C 0.288 174.994 174.900 -0.324 0.000 1.018 37 G CA -0.047 44.790 45.100 -0.438 0.000 0.728 37 G HN 0.932 nan 8.290 nan 0.000 0.508 38 Y N -2.826 117.411 120.300 -0.105 0.000 4.644 38 Y HA -0.248 4.305 4.550 0.005 0.000 0.241 38 Y C 0.956 176.869 175.900 0.022 0.000 1.077 38 Y CA 0.319 58.377 58.100 -0.070 0.000 2.080 38 Y CB -1.662 36.802 38.460 0.007 0.000 1.613 38 Y HN 0.546 nan 8.280 nan 0.000 0.686 39 N N 1.537 120.302 118.700 0.109 0.000 2.437 39 N HA 0.179 4.921 4.740 0.003 0.000 0.259 39 N C 0.876 176.428 175.510 0.071 0.000 0.983 39 N CA 0.449 53.554 53.050 0.092 0.000 0.937 39 N CB 1.386 39.899 38.487 0.043 0.000 1.122 39 N HN 0.228 nan 8.380 nan 0.000 0.499 40 T N 1.179 115.795 114.554 0.105 0.000 2.995 40 T HA -0.131 4.221 4.350 0.003 0.000 0.269 40 T C 1.337 176.089 174.700 0.088 0.000 1.091 40 T CA 0.879 63.033 62.100 0.089 0.000 1.128 40 T CB -0.050 68.896 68.868 0.130 0.000 0.891 40 T HN 0.645 nan 8.240 nan 0.000 0.492 41 R N 1.547 122.092 120.500 0.076 0.000 2.359 41 R HA 0.616 4.958 4.340 0.003 0.000 0.231 41 R C 0.680 177.023 176.300 0.071 0.000 0.913 41 R CA 0.049 56.196 56.100 0.078 0.000 1.075 41 R CB -0.417 29.919 30.300 0.059 0.000 1.087 41 R HN 0.298 nan 8.270 nan 0.000 0.515 42 A N 1.140 123.998 122.820 0.062 0.000 2.488 42 A HA 0.408 4.730 4.320 0.003 0.000 0.249 42 A C 0.071 177.677 177.584 0.037 0.000 1.083 42 A CA 0.434 52.498 52.037 0.044 0.000 0.768 42 A CB 0.093 19.116 19.000 0.038 0.000 1.017 42 A HN 0.569 nan 8.150 nan 0.000 0.496 43 T N 0.009 114.559 114.554 -0.006 0.000 2.900 43 T HA 0.655 5.007 4.350 0.003 0.000 0.303 43 T C -0.898 173.762 174.700 -0.066 0.000 1.142 43 T CA -0.904 61.134 62.100 -0.104 0.000 1.007 43 T CB 1.349 70.108 68.868 -0.182 0.000 1.156 43 T HN 0.580 nan 8.240 nan 0.000 0.490 44 N N 0.653 119.299 118.700 -0.090 0.000 2.533 44 N HA 0.321 5.063 4.740 0.003 0.000 0.289 44 N C -1.896 173.621 175.510 0.012 0.000 1.103 44 N CA -0.654 52.392 53.050 -0.007 0.000 0.877 44 N CB 1.711 40.214 38.487 0.026 0.000 1.419 44 N HN 0.734 nan 8.380 nan 0.000 0.517 45 Y N 2.736 122.995 120.300 -0.068 0.000 2.402 45 Y HA 0.228 4.779 4.550 0.002 0.000 0.333 45 Y C -0.383 175.507 175.900 -0.017 0.000 1.076 45 Y CA -0.242 57.828 58.100 -0.049 0.000 1.299 45 Y CB 0.502 38.940 38.460 -0.037 0.000 1.197 45 Y HN 0.433 nan 8.280 nan 0.000 0.517 46 N N 6.009 124.351 118.700 -0.598 0.000 2.501 46 N HA 0.212 4.954 4.740 0.003 0.000 0.245 46 N C 0.253 175.289 175.510 -0.791 0.000 0.974 46 N CA 0.190 52.959 53.050 -0.469 0.000 0.941 46 N CB 1.834 40.178 38.487 -0.238 0.000 1.122 46 N HN 0.876 nan 8.380 nan 0.000 0.507 47 A N 2.506 124.959 122.820 -0.612 0.000 2.019 47 A HA -0.049 4.273 4.320 0.003 0.000 0.219 47 A C 1.998 179.464 177.584 -0.197 0.000 1.164 47 A CA 1.771 53.575 52.037 -0.388 0.000 0.644 47 A CB -0.586 18.383 19.000 -0.053 0.000 0.805 47 A HN 0.659 nan 8.150 nan 0.000 0.449 48 G N 0.924 109.627 108.800 -0.161 0.000 2.604 48 G HA2 -0.271 3.691 3.960 0.003 0.000 0.216 48 G HA3 -0.271 3.691 3.960 0.003 0.000 0.216 48 G C 1.064 175.910 174.900 -0.090 0.000 1.265 48 G CA 1.249 46.294 45.100 -0.091 0.000 0.804 48 G HN 0.670 nan 8.290 nan 0.000 0.579 49 D N -0.357 119.976 120.400 -0.112 0.000 2.325 49 D HA 0.049 4.691 4.640 0.003 0.000 0.225 49 D C 0.865 177.101 176.300 -0.106 0.000 1.096 49 D CA -0.438 53.505 54.000 -0.094 0.000 0.844 49 D CB -0.373 40.375 40.800 -0.087 0.000 0.925 49 D HN 0.340 nan 8.370 nan 0.000 0.513 50 R N -0.230 120.176 120.500 -0.158 0.000 3.516 50 R HA -0.174 4.168 4.340 0.003 0.000 0.271 50 R C -0.132 176.149 176.300 -0.032 0.000 1.098 50 R CA 0.939 56.979 56.100 -0.100 0.000 0.732 50 R CB -2.455 27.886 30.300 0.068 0.000 1.152 50 R HN 0.527 nan 8.270 nan 0.000 0.455 51 S N -1.825 113.796 115.700 -0.133 0.000 2.718 51 S HA 0.759 5.231 4.470 0.003 0.000 0.300 51 S C 0.101 174.696 174.600 -0.009 0.000 1.117 51 S CA -0.678 57.507 58.200 -0.025 0.000 1.002 51 S CB 2.702 65.869 63.200 -0.055 0.000 1.092 51 S HN 0.082 nan 8.310 nan 0.000 0.542 52 T N 1.475 116.083 114.554 0.090 0.000 2.893 52 T HA 0.484 4.836 4.350 0.003 0.000 0.293 52 T C -1.716 172.963 174.700 -0.036 0.000 1.027 52 T CA -0.760 61.328 62.100 -0.021 0.000 0.988 52 T CB 1.366 70.144 68.868 -0.150 0.000 1.043 52 T HN 0.638 nan 8.240 nan 0.000 0.461 53 D N 1.845 122.190 120.400 -0.092 0.000 2.198 53 D HA 0.351 4.993 4.640 0.003 0.000 0.245 53 D C -0.853 175.402 176.300 -0.075 0.000 1.079 53 D CA -0.063 53.976 54.000 0.066 0.000 0.854 53 D CB 1.315 42.188 40.800 0.122 0.000 1.148 53 D HN 0.444 nan 8.370 nan 0.000 0.456 54 Y N 0.319 120.723 120.300 0.174 0.000 2.429 54 Y HA 0.478 5.030 4.550 0.005 0.000 0.342 54 Y C 1.246 177.233 175.900 0.146 0.000 1.004 54 Y CA -0.300 57.888 58.100 0.146 0.000 1.075 54 Y CB 2.101 40.642 38.460 0.134 0.000 1.214 54 Y HN 0.650 nan 8.280 nan 0.000 0.455 55 G N 1.951 110.905 108.800 0.258 0.000 2.750 55 G HA2 -0.317 3.645 3.960 0.003 0.000 0.228 55 G HA3 -0.317 3.645 3.960 0.003 0.000 0.228 55 G C 0.673 175.619 174.900 0.077 0.000 1.367 55 G CA -0.012 45.185 45.100 0.161 0.000 0.871 55 G HN 0.920 nan 8.290 nan 0.000 0.560 56 I N -0.702 119.841 120.570 -0.045 0.000 2.423 56 I HA -0.027 4.145 4.170 0.003 0.000 0.254 56 I C 1.928 177.825 176.117 -0.367 0.000 1.151 56 I CA 1.902 63.051 61.300 -0.252 0.000 1.421 56 I CB -0.162 37.563 38.000 -0.458 0.000 1.079 56 I HN 0.414 nan 8.210 nan 0.000 0.431 57 F N 0.072 120.043 119.950 0.035 0.000 2.682 57 F HA 0.215 4.744 4.527 0.004 0.000 0.308 57 F C 0.528 176.439 175.800 0.185 0.000 1.093 57 F CA -0.499 57.502 58.000 0.001 0.000 1.244 57 F CB 0.367 39.325 39.000 -0.070 0.000 1.052 57 F HN -0.054 nan 8.300 nan 0.000 0.573 58 Q N 1.370 121.379 119.800 0.349 0.000 2.453 58 Q HA -0.196 4.146 4.340 0.003 0.000 0.330 58 Q C -0.397 175.889 176.000 0.477 0.000 1.417 58 Q CA 0.645 56.666 55.803 0.364 0.000 0.902 58 Q CB -1.948 26.983 28.738 0.323 0.000 1.154 58 Q HN 0.514 nan 8.270 nan 0.000 0.395 59 I N 1.195 122.038 120.570 0.455 0.000 2.471 59 I HA 0.061 4.234 4.170 0.003 0.000 0.286 59 I C 1.308 177.689 176.117 0.440 0.000 1.079 59 I CA -0.011 61.544 61.300 0.424 0.000 1.398 59 I CB 0.519 38.722 38.000 0.340 0.000 1.403 59 I HN 0.162 nan 8.210 nan 0.000 0.530 60 N N 4.366 123.332 118.700 0.443 0.000 2.470 60 N HA -0.017 4.725 4.740 0.003 0.000 0.268 60 N C 1.047 176.787 175.510 0.383 0.000 1.136 60 N CA -0.060 53.226 53.050 0.393 0.000 0.961 60 N CB 1.167 39.854 38.487 0.333 0.000 1.067 60 N HN 0.719 nan 8.380 nan 0.000 0.468 61 S N 3.396 119.278 115.700 0.304 0.000 2.547 61 S HA -0.110 4.362 4.470 0.003 0.000 0.235 61 S C 1.655 176.242 174.600 -0.022 0.000 0.980 61 S CA 0.367 58.680 58.200 0.190 0.000 0.941 61 S CB -0.038 63.333 63.200 0.285 0.000 0.763 61 S HN 0.717 nan 8.310 nan 0.000 0.532 62 R N 0.033 120.429 120.500 -0.173 0.000 2.148 62 R HA 0.011 4.353 4.340 0.003 0.000 0.223 62 R C 0.842 176.693 176.300 -0.747 0.000 1.088 62 R CA 1.357 57.128 56.100 -0.548 0.000 0.985 62 R CB -0.074 29.683 30.300 -0.904 0.000 0.880 62 R HN 0.643 nan 8.270 nan 0.000 0.451 63 Y N -3.998 116.107 120.300 -0.324 0.000 2.441 63 Y HA 0.200 4.752 4.550 0.003 0.000 0.266 63 Y C 0.856 176.196 175.900 -0.934 0.000 1.093 63 Y CA -0.766 56.900 58.100 -0.723 0.000 1.246 63 Y CB 0.191 37.999 38.460 -1.086 0.000 1.262 63 Y HN -0.004 nan 8.280 nan 0.000 0.518 64 W N 0.034 121.403 121.300 0.115 0.000 2.842 64 W HA 0.342 5.004 4.660 0.003 0.000 0.267 64 W C 0.454 176.967 176.519 -0.009 0.000 1.219 64 W CA -0.199 57.176 57.345 0.050 0.000 1.458 64 W CB 0.501 30.013 29.460 0.086 0.000 1.006 64 W HN 0.012 nan 8.180 nan 0.000 0.603 65 c N -0.506 118.175 118.600 0.134 0.000 3.171 65 c HA 0.681 5.253 4.570 0.003 0.000 0.308 65 c C -0.660 173.412 174.090 -0.031 0.000 1.334 65 c CA -1.314 55.035 56.329 0.033 0.000 1.473 65 c CB 1.020 43.538 42.510 0.014 0.000 1.866 65 c HN 0.155 nan 8.230 nan 0.000 0.465 66 N N 0.843 119.509 118.700 -0.057 0.000 2.419 66 N HA 0.510 5.252 4.740 0.003 0.000 0.277 66 N C -0.012 175.456 175.510 -0.069 0.000 1.006 66 N CA -0.103 52.915 53.050 -0.054 0.000 0.923 66 N CB 1.146 39.608 38.487 -0.042 0.000 1.140 66 N HN 0.864 nan 8.380 nan 0.000 0.488 67 D N 1.923 122.301 120.400 -0.036 0.000 2.500 67 D HA 0.196 4.838 4.640 0.003 0.000 0.217 67 D C 1.140 177.451 176.300 0.018 0.000 1.159 67 D CA 0.246 54.234 54.000 -0.020 0.000 0.828 67 D CB -0.376 40.450 40.800 0.043 0.000 1.039 67 D HN 0.707 nan 8.370 nan 0.000 0.512 68 G N 2.033 110.837 108.800 0.007 0.000 2.257 68 G HA2 -0.430 3.533 3.960 0.003 0.000 0.267 68 G HA3 -0.430 3.533 3.960 0.003 0.000 0.267 68 G C 0.912 175.825 174.900 0.021 0.000 0.984 68 G CA 0.981 46.086 45.100 0.010 0.000 0.626 68 G HN 0.625 nan 8.290 nan 0.000 0.540 69 K N -0.339 120.087 120.400 0.044 0.000 2.414 69 K HA 0.416 4.738 4.320 0.003 0.000 0.204 69 K C -0.013 176.624 176.600 0.063 0.000 1.026 69 K CA 0.304 56.622 56.287 0.052 0.000 1.108 69 K CB 0.532 33.071 32.500 0.064 0.000 0.855 69 K HN 0.177 nan 8.250 nan 0.000 0.517 70 T N 3.608 118.189 114.554 0.044 0.000 2.743 70 T HA 0.289 4.641 4.350 0.003 0.000 0.292 70 T C -2.663 172.025 174.700 -0.020 0.000 0.972 70 T CA -1.691 60.422 62.100 0.022 0.000 0.967 70 T CB 1.350 70.219 68.868 0.002 0.000 0.926 70 T HN -0.017 nan 8.240 nan 0.000 0.459 71 P HA 0.209 nan 4.420 nan 0.000 0.258 71 P C 1.055 178.318 177.300 -0.061 0.000 1.187 71 P CA 0.703 63.784 63.100 -0.031 0.000 0.767 71 P CB 0.079 31.767 31.700 -0.020 0.000 0.770 72 G N 2.556 111.321 108.800 -0.057 0.000 2.203 72 G HA2 -0.168 3.794 3.960 0.003 0.000 0.263 72 G HA3 -0.168 3.794 3.960 0.003 0.000 0.263 72 G C 0.514 175.346 174.900 -0.112 0.000 1.012 72 G CA 0.026 45.083 45.100 -0.071 0.000 0.749 72 G HN 0.834 nan 8.290 nan 0.000 0.512 73 A N -1.252 121.491 122.820 -0.129 0.000 2.296 73 A HA 0.884 5.206 4.320 0.003 0.000 0.264 73 A C 0.928 178.418 177.584 -0.156 0.000 1.097 73 A CA 0.355 52.277 52.037 -0.191 0.000 0.811 73 A CB 0.943 19.841 19.000 -0.170 0.000 1.072 73 A HN 1.811 nan 8.150 nan 0.000 0.495 74 V N -1.606 118.191 119.914 -0.194 0.000 3.229 74 V HA 0.758 4.880 4.120 0.003 0.000 0.310 74 V C -0.231 175.751 176.094 -0.186 0.000 1.206 74 V CA -0.731 61.469 62.300 -0.165 0.000 1.051 74 V CB 1.911 33.638 31.823 -0.159 0.000 1.183 74 V HN 0.852 nan 8.190 nan 0.000 0.466 75 N N -0.332 118.239 118.700 -0.214 0.000 2.711 75 N HA 0.456 5.198 4.740 0.003 0.000 0.263 75 N C 0.466 175.723 175.510 -0.421 0.000 1.667 75 N CA 0.230 53.140 53.050 -0.233 0.000 0.785 75 N CB 0.941 39.321 38.487 -0.178 0.000 1.231 75 N HN 1.011 nan 8.380 nan 0.000 0.503 76 A N -0.056 122.577 122.820 -0.313 0.000 2.070 76 A HA -0.075 4.247 4.320 0.003 0.000 0.220 76 A C 1.774 179.342 177.584 -0.027 0.000 1.159 76 A CA 1.108 53.007 52.037 -0.229 0.000 0.656 76 A CB -0.397 18.463 19.000 -0.234 0.000 0.800 76 A HN 0.622 nan 8.150 nan 0.000 0.453 77 c N -1.853 116.802 118.600 0.092 0.000 2.697 77 c HA 0.265 4.838 4.570 0.003 0.000 0.267 77 c C 0.508 174.691 174.090 0.155 0.000 1.278 77 c CA -0.067 56.377 56.329 0.193 0.000 1.708 77 c CB -1.861 40.783 42.510 0.224 0.000 1.860 77 c HN 0.801 nan 8.230 nan 0.000 0.589 78 H N -0.510 118.613 119.070 0.088 0.000 2.672 78 H HA -0.140 4.418 4.556 0.004 0.000 0.325 78 H C -0.541 174.810 175.328 0.038 0.000 1.158 78 H CA 0.583 56.660 56.048 0.049 0.000 1.134 78 H CB -1.634 28.152 29.762 0.040 0.000 1.553 78 H HN 0.462 nan 8.280 nan 0.000 0.419 79 L N -0.380 120.883 121.223 0.065 0.000 2.424 79 L HA 0.455 4.797 4.340 0.003 0.000 0.258 79 L C 0.227 177.096 176.870 -0.002 0.000 0.995 79 L CA -0.966 53.900 54.840 0.043 0.000 0.821 79 L CB 2.194 44.281 42.059 0.046 0.000 1.383 79 L HN 0.245 nan 8.230 nan 0.000 0.410 80 S N -0.373 115.316 115.700 -0.018 0.000 2.565 80 S HA 0.098 4.570 4.470 0.003 0.000 0.276 80 S C 1.064 175.594 174.600 -0.117 0.000 1.326 80 S CA -0.640 57.526 58.200 -0.058 0.000 1.045 80 S CB 1.049 64.224 63.200 -0.042 0.000 0.918 80 S HN 0.716 nan 8.310 nan 0.000 0.505 81 c N 3.521 121.978 118.600 -0.238 0.000 2.409 81 c HA -0.025 4.548 4.570 0.003 0.000 0.288 81 c C 3.014 176.865 174.090 -0.397 0.000 1.395 81 c CA 1.023 57.053 56.329 -0.499 0.000 1.792 81 c CB -1.964 39.859 42.510 -1.145 0.000 1.847 81 c HN 1.006 nan 8.230 nan 0.000 0.534 82 S N 1.146 116.720 115.700 -0.211 0.000 2.383 82 S HA -0.153 4.319 4.470 0.003 0.000 0.229 82 S C 2.036 176.616 174.600 -0.032 0.000 1.030 82 S CA 1.547 59.698 58.200 -0.082 0.000 1.002 82 S CB -0.267 62.910 63.200 -0.039 0.000 0.829 82 S HN 0.651 nan 8.310 nan 0.000 0.467 83 A N 0.849 123.649 122.820 -0.034 0.000 2.125 83 A HA 0.126 4.448 4.320 0.003 0.000 0.219 83 A C 1.849 179.448 177.584 0.026 0.000 1.156 83 A CA 0.995 53.034 52.037 0.003 0.000 0.671 83 A CB -0.547 18.458 19.000 0.007 0.000 0.794 83 A HN 0.616 nan 8.150 nan 0.000 0.459 84 L N -0.951 120.286 121.223 0.023 0.000 2.612 84 L HA 0.188 4.531 4.340 0.003 0.000 0.230 84 L C 0.744 177.691 176.870 0.128 0.000 1.140 84 L CA 0.078 54.971 54.840 0.088 0.000 0.896 84 L CB -0.034 42.098 42.059 0.122 0.000 1.065 84 L HN 0.332 nan 8.230 nan 0.000 0.447 85 L N -1.114 120.172 121.223 0.104 0.000 3.069 85 L HA 0.247 4.589 4.340 0.003 0.000 0.271 85 L C 0.393 177.312 176.870 0.082 0.000 1.201 85 L CA -0.151 54.760 54.840 0.118 0.000 1.015 85 L CB 0.276 42.422 42.059 0.144 0.000 1.371 85 L HN 0.242 nan 8.230 nan 0.000 0.574 86 Q N 0.259 120.101 119.800 0.069 0.000 2.306 86 Q HA 0.060 4.402 4.340 0.003 0.000 0.241 86 Q C 0.101 176.144 176.000 0.071 0.000 0.948 86 Q CA -0.441 55.396 55.803 0.056 0.000 0.886 86 Q CB 1.495 30.261 28.738 0.046 0.000 1.227 86 Q HN 0.034 nan 8.270 nan 0.000 0.457 87 D N 0.249 120.681 120.400 0.054 0.000 2.183 87 D HA -0.104 4.538 4.640 0.003 0.000 0.203 87 D C 0.201 176.566 176.300 0.110 0.000 0.969 87 D CA 0.972 55.007 54.000 0.058 0.000 0.842 87 D CB 0.084 40.877 40.800 -0.010 0.000 0.957 87 D HN 0.349 nan 8.370 nan 0.000 0.484 88 N N 1.104 119.850 118.700 0.077 0.000 2.430 88 N HA 0.038 4.780 4.740 0.003 0.000 0.265 88 N C 0.640 176.198 175.510 0.081 0.000 1.100 88 N CA -0.097 53.005 53.050 0.086 0.000 0.961 88 N CB 0.919 39.433 38.487 0.045 0.000 1.075 88 N HN 0.106 nan 8.380 nan 0.000 0.478 89 I N 1.439 122.060 120.570 0.084 0.000 3.861 89 I HA 0.264 4.436 4.170 0.003 0.000 0.329 89 I C 1.505 177.619 176.117 -0.004 0.000 1.321 89 I CA -0.359 60.957 61.300 0.027 0.000 1.126 89 I CB 0.189 38.157 38.000 -0.053 0.000 1.018 89 I HN 0.338 nan 8.210 nan 0.000 0.407 90 A N 1.735 124.551 122.820 -0.005 0.000 1.908 90 A HA -0.204 4.118 4.320 0.003 0.000 0.218 90 A C 1.913 179.477 177.584 -0.034 0.000 1.181 90 A CA 2.226 54.244 52.037 -0.032 0.000 0.627 90 A CB -0.576 18.411 19.000 -0.022 0.000 0.818 90 A HN 0.500 nan 8.150 nan 0.000 0.445 91 D N 0.056 120.452 120.400 -0.007 0.000 2.097 91 D HA -0.068 4.574 4.640 0.003 0.000 0.195 91 D C 2.293 178.596 176.300 0.004 0.000 0.989 91 D CA 1.620 55.621 54.000 0.002 0.000 0.827 91 D CB -0.596 40.216 40.800 0.019 0.000 0.966 91 D HN 0.416 nan 8.370 nan 0.000 0.456 92 A N 0.732 123.571 122.820 0.031 0.000 1.908 92 A HA -0.170 4.153 4.320 0.003 0.000 0.218 92 A C 2.562 180.152 177.584 0.011 0.000 1.181 92 A CA 1.459 53.544 52.037 0.080 0.000 0.627 92 A CB -0.806 18.282 19.000 0.145 0.000 0.818 92 A HN 0.163 nan 8.150 nan 0.000 0.445 93 V N -0.374 119.507 119.914 -0.054 0.000 2.358 93 V HA -0.204 3.918 4.120 0.003 0.000 0.246 93 V C 3.038 178.947 176.094 -0.308 0.000 1.047 93 V CA 1.819 63.975 62.300 -0.239 0.000 1.035 93 V CB -1.117 30.562 31.823 -0.240 0.000 0.658 93 V HN 0.625 nan 8.190 nan 0.000 0.452 94 A N -1.228 121.479 122.820 -0.188 0.000 1.933 94 A HA -0.287 4.035 4.320 0.003 0.000 0.218 94 A C 2.404 179.904 177.584 -0.140 0.000 1.175 94 A CA 2.073 54.012 52.037 -0.164 0.000 0.628 94 A CB -1.109 17.844 19.000 -0.078 0.000 0.814 94 A HN 0.606 nan 8.150 nan 0.000 0.444 95 c N -0.864 117.677 118.600 -0.098 0.000 2.453 95 c HA -0.061 4.511 4.570 0.003 0.000 0.277 95 c C 2.720 176.700 174.090 -0.184 0.000 1.262 95 c CA 1.464 57.754 56.329 -0.064 0.000 1.718 95 c CB -1.009 41.509 42.510 0.012 0.000 2.031 95 c HN 0.590 nan 8.230 nan 0.000 0.480 96 M N 0.719 120.153 119.600 -0.278 0.000 2.267 96 M HA -0.121 4.361 4.480 0.003 0.000 0.263 96 M C 1.998 178.110 176.300 -0.313 0.000 1.063 96 M CA 1.612 56.685 55.300 -0.377 0.000 1.090 96 M CB -1.120 31.006 32.600 -0.790 0.000 1.392 96 M HN 0.517 nan 8.290 nan 0.000 0.422 97 K N -0.655 119.511 120.400 -0.391 0.000 2.103 97 K HA -0.137 4.185 4.320 0.003 0.000 0.204 97 K C 2.081 178.669 176.600 -0.020 0.000 1.052 97 K CA 0.858 56.927 56.287 -0.363 0.000 0.945 97 K CB -0.124 31.934 32.500 -0.737 0.000 0.722 97 K HN 0.050 nan 8.250 nan 0.000 0.443 98 R N 1.568 122.038 120.500 -0.050 0.000 2.066 98 R HA -0.088 4.254 4.340 0.003 0.000 0.232 98 R C 1.879 178.174 176.300 -0.008 0.000 1.131 98 R CA 1.386 57.517 56.100 0.053 0.000 0.955 98 R CB -0.862 29.506 30.300 0.114 0.000 0.851 98 R HN -0.057 nan 8.270 nan 0.000 0.432 99 V N 0.818 120.550 119.914 -0.303 0.000 2.282 99 V HA -0.246 3.876 4.120 0.003 0.000 0.249 99 V C 2.179 178.180 176.094 -0.155 0.000 1.057 99 V CA 2.000 63.922 62.300 -0.631 0.000 1.032 99 V CB -0.726 30.606 31.823 -0.818 0.000 0.645 99 V HN 0.479 nan 8.190 nan 0.000 0.447 100 V N -1.797 118.133 119.914 0.026 0.000 3.630 100 V HA 0.097 4.219 4.120 0.003 0.000 0.273 100 V C 1.926 178.087 176.094 0.112 0.000 1.248 100 V CA 1.009 63.372 62.300 0.105 0.000 1.170 100 V CB -1.018 30.928 31.823 0.205 0.000 0.899 100 V HN 0.398 nan 8.190 nan 0.000 0.457 101 R N 0.172 120.744 120.500 0.121 0.000 2.310 101 R HA 0.162 4.504 4.340 0.003 0.000 0.202 101 R C 0.055 176.403 176.300 0.079 0.000 0.933 101 R CA 0.116 56.280 56.100 0.108 0.000 1.054 101 R CB 0.078 30.458 30.300 0.133 0.000 0.985 101 R HN 0.546 nan 8.270 nan 0.000 0.489 102 D N -0.247 120.201 120.400 0.080 0.000 2.388 102 D HA 0.084 4.726 4.640 0.003 0.000 0.254 102 D C -1.199 175.116 176.300 0.024 0.000 1.111 102 D CA -1.938 52.104 54.000 0.070 0.000 0.993 102 D CB 0.819 41.690 40.800 0.120 0.000 1.118 102 D HN -0.144 nan 8.370 nan 0.000 0.502 103 P HA -0.225 nan 4.420 nan 0.000 0.214 103 P C 1.025 178.313 177.300 -0.020 0.000 1.163 103 P CA 1.465 64.561 63.100 -0.007 0.000 0.889 103 P CB 0.389 32.084 31.700 -0.008 0.000 0.790 104 Q N -0.312 119.473 119.800 -0.026 0.000 2.112 104 Q HA -0.083 4.259 4.340 0.003 0.000 0.206 104 Q C 1.607 177.571 176.000 -0.061 0.000 0.987 104 Q CA 1.748 57.528 55.803 -0.038 0.000 0.858 104 Q CB -0.672 28.035 28.738 -0.051 0.000 0.905 104 Q HN 0.450 nan 8.270 nan 0.000 0.420 105 G N 0.658 109.420 108.800 -0.063 0.000 2.498 105 G HA2 -0.346 3.616 3.960 0.003 0.000 0.251 105 G HA3 -0.346 3.616 3.960 0.003 0.000 0.251 105 G C 0.418 175.252 174.900 -0.110 0.000 1.170 105 G CA 0.063 45.102 45.100 -0.101 0.000 0.944 105 G HN 0.399 nan 8.290 nan 0.000 0.567 106 I N 1.265 121.644 120.570 -0.318 0.000 2.928 106 I HA 0.102 4.274 4.170 0.003 0.000 0.266 106 I C 2.645 178.641 176.117 -0.202 0.000 1.234 106 I CA 1.033 62.102 61.300 -0.386 0.000 1.483 106 I CB -0.184 37.118 38.000 -1.163 0.000 1.097 106 I HN 0.489 nan 8.210 nan 0.000 0.455 107 R N 0.643 121.016 120.500 -0.212 0.000 2.341 107 R HA -0.092 4.250 4.340 0.003 0.000 0.213 107 R C 2.161 178.541 176.300 0.133 0.000 1.082 107 R CA 0.901 57.065 56.100 0.106 0.000 1.017 107 R CB -0.323 30.039 30.300 0.104 0.000 0.860 107 R HN 0.424 nan 8.270 nan 0.000 0.473 108 A N 0.291 123.131 122.820 0.033 0.000 2.070 108 A HA -0.117 4.205 4.320 0.003 0.000 0.220 108 A C 0.292 177.791 177.584 -0.141 0.000 1.159 108 A CA 0.551 52.500 52.037 -0.146 0.000 0.656 108 A CB -0.095 18.651 19.000 -0.423 0.000 0.800 108 A HN 0.282 nan 8.150 nan 0.000 0.453 109 W N -0.003 121.339 121.300 0.071 0.000 2.314 109 W HA 0.380 5.042 4.660 0.003 0.000 0.310 109 W C 0.530 177.153 176.519 0.173 0.000 1.075 109 W CA -0.750 56.673 57.345 0.129 0.000 1.253 109 W CB 1.334 30.886 29.460 0.153 0.000 1.238 109 W HN -0.036 nan 8.180 nan 0.000 0.440 110 V N 3.562 123.650 119.914 0.290 0.000 2.594 110 V HA -0.302 3.820 4.120 0.003 0.000 0.253 110 V C 2.216 178.417 176.094 0.177 0.000 1.069 110 V CA 2.318 64.736 62.300 0.195 0.000 1.082 110 V CB -1.015 30.878 31.823 0.116 0.000 0.680 110 V HN 0.715 nan 8.190 nan 0.000 0.469 111 A N -0.416 122.549 122.820 0.241 0.000 1.877 111 A HA -0.281 4.041 4.320 0.003 0.000 0.216 111 A C 1.947 179.600 177.584 0.116 0.000 1.186 111 A CA 1.943 54.078 52.037 0.164 0.000 0.620 111 A CB -0.905 18.257 19.000 0.271 0.000 0.822 111 A HN 0.726 nan 8.150 nan 0.000 0.443 112 W N 0.767 122.118 121.300 0.085 0.000 2.338 112 W HA -0.202 4.460 4.660 0.003 0.000 0.304 112 W C 2.300 178.806 176.519 -0.023 0.000 1.212 112 W CA 2.086 59.441 57.345 0.017 0.000 1.264 112 W CB -0.216 29.265 29.460 0.036 0.000 1.142 112 W HN 0.262 nan 8.180 nan 0.000 0.512 113 R N -0.058 120.463 120.500 0.035 0.000 2.081 113 R HA -0.165 4.177 4.340 0.003 0.000 0.235 113 R C 2.003 178.135 176.300 -0.280 0.000 1.131 113 R CA 1.840 57.829 56.100 -0.186 0.000 0.960 113 R CB -0.651 29.688 30.300 0.066 0.000 0.856 113 R HN 0.185 nan 8.270 nan 0.000 0.436 114 N N 0.149 118.727 118.700 -0.203 0.000 2.250 114 N HA -0.077 4.665 4.740 0.003 0.000 0.181 114 N C 1.103 176.395 175.510 -0.364 0.000 1.017 114 N CA 1.024 53.929 53.050 -0.242 0.000 0.866 114 N CB 0.151 38.525 38.487 -0.187 0.000 0.985 114 N HN 0.239 nan 8.380 nan 0.000 0.429 115 R N -0.991 119.221 120.500 -0.481 0.000 2.476 115 R HA 0.378 4.720 4.340 0.003 0.000 0.276 115 R C 0.722 176.768 176.300 -0.423 0.000 0.941 115 R CA 0.033 55.761 56.100 -0.621 0.000 1.088 115 R CB -0.432 29.029 30.300 -1.397 0.000 1.216 115 R HN 0.178 nan 8.270 nan 0.000 0.533 116 c N -0.106 118.196 118.600 -0.497 0.000 2.709 116 c HA 0.189 4.761 4.570 0.003 0.000 0.504 116 c C 1.107 174.782 174.090 -0.692 0.000 1.338 116 c CA -0.202 55.819 56.329 -0.514 0.000 2.606 116 c CB 0.145 42.299 42.510 -0.594 0.000 3.196 116 c HN 0.454 nan 8.230 nan 0.000 0.538 117 Q N 2.040 121.132 119.800 -1.180 0.000 2.361 117 Q HA 0.055 4.398 4.340 0.003 0.000 0.276 117 Q C -0.095 175.639 176.000 -0.443 0.000 1.022 117 Q CA 0.846 56.041 55.803 -1.014 0.000 0.898 117 Q CB -0.073 27.934 28.738 -1.218 0.000 1.246 117 Q HN 0.641 nan 8.270 nan 0.000 0.410 118 N N 1.729 120.275 118.700 -0.257 0.000 2.721 118 N HA -0.252 4.490 4.740 0.003 0.000 0.249 118 N C -1.210 174.227 175.510 -0.122 0.000 1.072 118 N CA 0.700 53.665 53.050 -0.141 0.000 0.710 118 N CB -0.485 37.927 38.487 -0.125 0.000 0.993 118 N HN 0.549 nan 8.380 nan 0.000 0.547 119 R N -0.437 119.992 120.500 -0.117 0.000 2.799 119 R HA 0.336 4.678 4.340 0.003 0.000 0.270 119 R C -1.418 174.877 176.300 -0.007 0.000 1.010 119 R CA -0.908 55.152 56.100 -0.066 0.000 0.916 119 R CB 1.153 31.401 30.300 -0.088 0.000 1.228 119 R HN -0.066 nan 8.270 nan 0.000 0.469 120 D N 1.225 121.641 120.400 0.026 0.000 2.316 120 D HA 0.145 4.787 4.640 0.003 0.000 0.245 120 D C 0.708 177.089 176.300 0.134 0.000 1.171 120 D CA -0.146 53.890 54.000 0.060 0.000 0.856 120 D CB 1.632 42.455 40.800 0.038 0.000 1.090 120 D HN 0.369 nan 8.370 nan 0.000 0.476 121 V N 1.753 121.782 119.914 0.190 0.000 3.578 121 V HA 0.229 4.351 4.120 0.003 0.000 0.290 121 V C 1.924 178.233 176.094 0.358 0.000 1.376 121 V CA -0.040 62.499 62.300 0.397 0.000 1.083 121 V CB -0.176 31.834 31.823 0.313 0.000 0.911 121 V HN 0.355 nan 8.190 nan 0.000 0.433 122 R N 1.921 122.530 120.500 0.182 0.000 2.117 122 R HA -0.251 4.091 4.340 0.003 0.000 0.243 122 R C 2.421 178.787 176.300 0.110 0.000 1.143 122 R CA 2.403 58.582 56.100 0.132 0.000 0.968 122 R CB -0.454 29.892 30.300 0.077 0.000 0.863 122 R HN 0.889 nan 8.270 nan 0.000 0.444 123 Q N -0.651 119.174 119.800 0.042 0.000 2.325 123 Q HA -0.227 4.115 4.340 0.003 0.000 0.211 123 Q C 1.102 177.039 176.000 -0.104 0.000 0.988 123 Q CA 1.838 57.598 55.803 -0.073 0.000 0.887 123 Q CB -0.486 28.141 28.738 -0.185 0.000 0.915 123 Q HN 0.468 nan 8.270 nan 0.000 0.440 124 Y N 0.704 121.057 120.300 0.088 0.000 2.395 124 Y HA -0.013 4.539 4.550 0.003 0.000 0.293 124 Y C 2.157 178.103 175.900 0.077 0.000 1.123 124 Y CA 0.948 59.111 58.100 0.104 0.000 1.227 124 Y CB 0.474 39.019 38.460 0.142 0.000 1.012 124 Y HN 0.229 nan 8.280 nan 0.000 0.552 125 V N -3.046 116.985 119.914 0.195 0.000 3.578 125 V HA 0.204 4.326 4.120 0.003 0.000 0.290 125 V C 0.249 176.390 176.094 0.077 0.000 1.376 125 V CA -0.352 62.023 62.300 0.125 0.000 1.083 125 V CB -0.268 31.628 31.823 0.122 0.000 0.911 125 V HN -0.010 nan 8.190 nan 0.000 0.433 126 Q N 1.839 121.676 119.800 0.061 0.000 2.311 126 Q HA 0.382 4.725 4.340 0.003 0.000 0.272 126 Q C 1.409 177.426 176.000 0.029 0.000 1.012 126 Q CA 1.209 57.034 55.803 0.037 0.000 0.891 126 Q CB 0.709 29.459 28.738 0.020 0.000 1.201 126 Q HN 0.964 nan 8.270 nan 0.000 0.391 127 G N 1.900 110.715 108.800 0.025 0.000 2.168 127 G HA2 -0.324 3.639 3.960 0.003 0.000 0.263 127 G HA3 -0.324 3.639 3.960 0.003 0.000 0.263 127 G C 0.706 175.619 174.900 0.022 0.000 0.977 127 G CA 0.295 45.407 45.100 0.020 0.000 0.659 127 G HN 0.668 nan 8.290 nan 0.000 0.533 128 c N 0.444 119.061 118.600 0.028 0.000 2.696 128 c HA 0.553 5.125 4.570 0.003 0.000 0.264 128 c C 2.229 176.333 174.090 0.023 0.000 1.288 128 c CA 0.456 56.800 56.329 0.025 0.000 1.717 128 c CB -0.833 41.695 42.510 0.030 0.000 1.893 128 c HN 2.077 nan 8.230 nan 0.000 0.577 129 G N 1.619 110.434 108.800 0.024 0.000 2.272 129 G HA2 -0.123 3.839 3.960 0.003 0.000 0.280 129 G HA3 -0.123 3.839 3.960 0.003 0.000 0.280 129 G C -0.081 174.834 174.900 0.024 0.000 1.067 129 G CA 0.586 45.699 45.100 0.022 0.000 0.902 129 G HN 0.968 nan 8.290 nan 0.000 0.500 130 V N 0.000 119.932 119.914 0.030 0.000 2.409 130 V HA 0.000 4.122 4.120 0.003 0.000 0.244 130 V CA 0.000 62.321 62.300 0.034 0.000 1.235 130 V CB 0.000 31.847 31.823 0.041 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556