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 1pfh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFQQEVTITA PNGLXTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL DATA SEQUENCE QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE 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 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 F N 6.200 126.139 119.950 -0.018 0.000 2.438 2 F HA 0.095 nan 4.527 nan 0.000 0.356 2 F C -2.129 173.660 175.800 -0.018 0.000 1.099 2 F CA 0.013 58.000 58.000 -0.022 0.000 1.185 2 F CB 1.883 40.862 39.000 -0.035 0.000 1.115 2 F HN 0.464 8.917 8.300 0.255 0.000 0.526 3 Q N 6.920 126.508 119.800 -0.354 0.000 2.325 3 Q HA 0.409 nan 4.340 nan 0.000 0.270 3 Q C -1.651 174.196 176.000 -0.255 0.000 1.020 3 Q CA -1.267 54.419 55.803 -0.195 0.000 0.785 3 Q CB 2.401 31.041 28.738 -0.163 0.000 1.259 3 Q HN 0.310 8.100 8.270 -0.799 0.000 0.452 4 Q N 7.390 127.159 119.800 -0.051 0.000 2.320 4 Q HA 0.283 nan 4.340 nan 0.000 0.268 4 Q C -1.937 174.070 176.000 0.011 0.000 1.023 4 Q CA -0.824 54.973 55.803 -0.010 0.000 0.744 4 Q CB 3.246 32.041 28.738 0.096 0.000 1.246 4 Q HN 0.724 9.014 8.270 0.032 0.000 0.462 5 E N 6.432 126.624 120.200 -0.013 0.000 2.070 5 E HA 0.221 nan 4.350 nan 0.000 0.282 5 E C -0.827 175.777 176.600 0.007 0.000 1.104 5 E CA -0.493 55.904 56.400 -0.004 0.000 0.876 5 E CB 0.243 29.932 29.700 -0.019 0.000 1.055 5 E HN 0.258 8.596 8.360 -0.036 0.000 0.401 6 V N 2.741 122.666 119.914 0.018 0.000 2.628 6 V HA 0.566 nan 4.120 nan 0.000 0.306 6 V C -1.245 174.856 176.094 0.011 0.000 1.045 6 V CA -2.541 59.773 62.300 0.024 0.000 0.905 6 V CB 2.890 34.741 31.823 0.048 0.000 0.997 6 V HN 0.433 8.528 8.190 0.019 0.106 0.436 7 T N 0.562 115.122 114.554 0.010 0.000 2.743 7 T HA 0.477 nan 4.350 nan 0.000 0.292 7 T C 0.386 175.088 174.700 0.004 0.000 0.972 7 T CA -1.988 60.113 62.100 0.003 0.000 0.967 7 T CB 0.012 68.881 68.868 0.002 0.000 0.926 7 T HN 0.147 8.395 8.240 0.014 0.000 0.459 8 I N 7.004 127.571 120.570 -0.005 0.000 2.494 8 I HA -0.028 nan 4.170 nan 0.000 0.289 8 I C 0.777 176.892 176.117 -0.004 0.000 1.106 8 I CA 0.508 61.803 61.300 -0.007 0.000 1.369 8 I CB -0.264 37.722 38.000 -0.025 0.000 1.410 8 I HN -0.154 8.049 8.210 -0.013 0.000 0.523 9 T N 4.370 118.926 114.554 0.002 0.000 3.037 9 T HA 0.072 nan 4.350 nan 0.000 0.252 9 T C 0.110 174.811 174.700 0.002 0.000 1.073 9 T CA 0.090 62.192 62.100 0.003 0.000 1.091 9 T CB 0.007 68.879 68.868 0.006 0.000 0.935 9 T HN 0.328 8.572 8.240 0.007 0.000 0.488 10 A N 2.842 125.664 122.820 0.003 0.000 2.520 10 A HA 0.065 nan 4.320 nan 0.000 0.245 10 A C -1.692 175.891 177.584 -0.001 0.000 1.072 10 A CA -2.070 49.969 52.037 0.003 0.000 0.761 10 A CB -0.290 18.713 19.000 0.006 0.000 1.004 10 A HN -0.257 7.896 8.150 0.005 0.000 0.499 11 P HA -0.224 nan 4.420 nan 0.000 0.213 11 P C 0.563 177.861 177.300 -0.003 0.000 1.170 11 P CA 2.221 65.321 63.100 -0.001 0.000 0.902 11 P CB 0.294 31.994 31.700 0.001 0.000 0.789 12 N N -4.383 114.316 118.700 -0.002 0.000 2.188 12 N HA -0.242 nan 4.740 nan 0.000 0.184 12 N C 0.859 176.363 175.510 -0.009 0.000 1.018 12 N CA 1.355 54.403 53.050 -0.003 0.000 0.858 12 N CB -0.170 38.317 38.487 0.000 0.000 0.989 12 N HN 0.152 8.532 8.380 0.000 0.000 0.426 13 G N -0.033 108.762 108.800 -0.010 0.000 2.603 13 G HA2 -0.311 nan 3.960 nan 0.000 0.245 13 G HA3 -0.311 nan 3.960 nan 0.000 0.245 13 G C -1.722 173.164 174.900 -0.023 0.000 1.195 13 G CA -0.360 44.727 45.100 -0.020 0.000 0.953 13 G HN -0.576 7.711 8.290 -0.005 0.000 0.566 17 R N 2.213 122.719 120.500 0.009 0.000 2.075 17 R HA 0.356 nan 4.340 nan 0.000 0.220 17 R C -0.814 175.499 176.300 0.022 0.000 1.118 17 R CA 2.029 58.136 56.100 0.012 0.000 0.986 17 R CB -2.033 28.275 30.300 0.014 0.000 0.884 17 R HN 0.386 8.663 8.270 0.011 0.000 0.439 18 P HA -0.115 nan 4.420 nan 0.000 0.218 18 P C 0.816 178.160 177.300 0.073 0.000 1.148 18 P CA 2.947 66.079 63.100 0.052 0.000 0.822 18 P CB -0.600 31.125 31.700 0.041 0.000 0.784 19 A N -2.690 120.136 122.820 0.010 0.000 1.883 19 A HA -0.313 nan 4.320 nan 0.000 0.217 19 A C 1.798 179.406 177.584 0.041 0.000 1.186 19 A CA 3.298 55.322 52.037 -0.022 0.000 0.624 19 A CB -1.002 17.962 19.000 -0.061 0.000 0.822 19 A HN 0.534 8.575 8.150 -0.013 0.102 0.444 20 A N -2.281 120.549 122.820 0.017 0.000 1.933 20 A HA -0.341 nan 4.320 nan 0.000 0.218 20 A C 2.519 180.127 177.584 0.040 0.000 1.175 20 A CA 2.927 54.964 52.037 0.000 0.000 0.628 20 A CB -0.772 18.208 19.000 -0.033 0.000 0.814 20 A HN -0.053 7.936 8.150 0.002 0.162 0.444 21 Q N -0.352 119.487 119.800 0.065 0.000 2.084 21 Q HA -0.315 nan 4.340 nan 0.000 0.202 21 Q C 2.185 178.263 176.000 0.130 0.000 0.978 21 Q CA 3.302 59.150 55.803 0.076 0.000 0.844 21 Q CB -0.235 28.543 28.738 0.067 0.000 0.898 21 Q HN 0.087 8.390 8.270 0.055 0.000 0.426 22 F N 0.542 120.491 119.950 -0.002 0.000 2.126 22 F HA -0.420 nan 4.527 nan 0.000 0.299 22 F C 1.677 177.493 175.800 0.026 0.000 1.096 22 F CA 4.145 62.153 58.000 0.014 0.000 1.255 22 F CB 0.206 39.211 39.000 0.007 0.000 0.997 22 F HN 0.394 8.772 8.300 0.311 0.109 0.479 23 V N -0.276 119.798 119.914 0.266 0.000 2.255 23 V HA -0.602 nan 4.120 nan 0.000 0.247 23 V C 1.737 177.877 176.094 0.077 0.000 1.051 23 V CA 4.931 67.315 62.300 0.141 0.000 1.018 23 V CB -1.123 30.726 31.823 0.043 0.000 0.641 23 V HN 0.563 8.897 8.190 0.241 0.000 0.445 24 K N -0.624 119.803 120.400 0.044 0.000 2.044 24 K HA -0.432 nan 4.320 nan 0.000 0.210 24 K C 2.223 178.819 176.600 -0.007 0.000 1.049 24 K CA 3.497 59.788 56.287 0.007 0.000 0.927 24 K CB -0.376 32.124 32.500 -0.000 0.000 0.713 24 K HN -0.180 8.100 8.250 0.050 0.000 0.443 25 E N -2.021 118.181 120.200 0.003 0.000 2.072 25 E HA -0.220 nan 4.350 nan 0.000 0.191 25 E C 2.637 179.267 176.600 0.050 0.000 0.985 25 E CA 2.428 58.822 56.400 -0.009 0.000 0.801 25 E CB -0.100 29.578 29.700 -0.035 0.000 0.750 25 E HN -0.344 8.026 8.360 0.017 0.000 0.452 26 A N -0.154 122.734 122.820 0.114 0.000 1.940 26 A HA -0.251 nan 4.320 nan 0.000 0.219 26 A C 2.415 180.112 177.584 0.188 0.000 1.176 26 A CA 3.035 55.217 52.037 0.242 0.000 0.631 26 A CB -0.680 18.447 19.000 0.211 0.000 0.814 26 A HN 0.495 8.577 8.150 0.071 0.111 0.446 27 K N -2.662 117.780 120.400 0.071 0.000 2.281 27 K HA -0.330 nan 4.320 nan 0.000 0.203 27 K C 1.783 178.349 176.600 -0.057 0.000 1.046 27 K CA 2.241 58.539 56.287 0.017 0.000 0.938 27 K CB -0.205 32.292 32.500 -0.004 0.000 0.737 27 K HN 0.234 8.415 8.250 0.063 0.107 0.458 28 G N -3.059 105.635 108.800 -0.177 0.000 2.471 28 G HA2 -0.144 nan 3.960 nan 0.000 0.219 28 G HA3 -0.144 nan 3.960 nan 0.000 0.219 28 G C 0.003 174.593 174.900 -0.517 0.000 1.125 28 G CA 0.253 45.115 45.100 -0.397 0.000 0.775 28 G HN -0.460 7.570 8.290 -0.158 0.165 0.548 29 F N -0.782 119.153 119.950 -0.025 0.000 2.397 29 F HA 0.193 nan 4.527 nan 0.000 0.331 29 F C 0.785 176.576 175.800 -0.015 0.000 1.090 29 F CA -1.540 56.444 58.000 -0.027 0.000 1.065 29 F CB 1.932 40.918 39.000 -0.024 0.000 1.184 29 F HN -0.820 7.423 8.300 -0.027 0.040 0.499 30 T N -0.264 114.396 114.554 0.178 0.000 2.777 30 T HA -0.238 nan 4.350 nan 0.000 0.266 30 T C 0.851 175.607 174.700 0.094 0.000 1.040 30 T CA 1.602 63.759 62.100 0.095 0.000 1.141 30 T CB 0.150 69.057 68.868 0.064 0.000 0.868 30 T HN 0.524 9.397 8.240 0.225 -0.498 0.444 31 S N 3.115 118.879 115.700 0.108 0.000 2.580 31 S HA -0.146 nan 4.470 nan 0.000 0.266 31 S C -0.772 173.882 174.600 0.091 0.000 1.354 31 S CA 0.762 59.008 58.200 0.076 0.000 1.008 31 S CB 1.103 64.327 63.200 0.041 0.000 0.898 31 S HN -0.429 8.297 8.310 0.126 -0.341 0.555 32 E N 2.091 122.332 120.200 0.068 0.000 2.149 32 E HA 0.210 nan 4.350 nan 0.000 0.255 32 E C -1.134 175.508 176.600 0.069 0.000 0.888 32 E CA -1.891 54.553 56.400 0.073 0.000 0.742 32 E CB 0.995 30.731 29.700 0.060 0.000 1.164 32 E HN 0.050 8.443 8.360 0.055 0.000 0.422 33 I N 7.316 127.938 120.570 0.085 0.000 2.576 33 I HA -0.124 nan 4.170 nan 0.000 0.288 33 I C -0.284 175.889 176.117 0.092 0.000 1.126 33 I CA -0.706 60.649 61.300 0.090 0.000 1.362 33 I CB -1.817 36.258 38.000 0.124 0.000 1.419 33 I HN 0.372 8.643 8.210 0.103 0.000 0.533 34 T N 5.537 120.134 114.554 0.071 0.000 2.743 34 T HA 0.370 nan 4.350 nan 0.000 0.293 34 T C -0.769 173.965 174.700 0.056 0.000 0.945 34 T CA -1.879 60.256 62.100 0.058 0.000 1.030 34 T CB 0.332 69.225 68.868 0.043 0.000 0.912 34 T HN -0.107 8.170 8.240 0.063 0.000 0.483 35 V N 7.304 127.246 119.914 0.046 0.000 2.318 35 V HA 0.418 nan 4.120 nan 0.000 0.271 35 V C -0.604 175.494 176.094 0.005 0.000 1.030 35 V CA -0.876 61.439 62.300 0.025 0.000 0.844 35 V CB 0.104 31.924 31.823 -0.004 0.000 1.015 35 V HN 0.956 9.172 8.190 0.043 0.000 0.460 36 T N 11.884 126.442 114.554 0.007 0.000 2.738 36 T HA 0.425 nan 4.350 nan 0.000 0.298 36 T C -1.765 172.930 174.700 -0.008 0.000 0.962 36 T CA -0.416 61.684 62.100 0.001 0.000 0.972 36 T CB 0.195 69.065 68.868 0.004 0.000 0.928 36 T HN 0.618 8.866 8.240 0.014 0.000 0.474 37 S N 5.214 120.907 115.700 -0.012 0.000 2.605 37 S HA 0.391 nan 4.470 nan 0.000 0.308 37 S C -1.565 173.028 174.600 -0.011 0.000 1.113 37 S CA -1.312 56.879 58.200 -0.015 0.000 1.049 37 S CB 2.154 65.340 63.200 -0.024 0.000 1.001 37 S HN 0.324 8.628 8.310 -0.010 0.000 0.480 38 N N 6.481 125.176 118.700 -0.009 0.000 2.678 38 N HA -0.321 nan 4.740 nan 0.000 0.268 38 N C 0.758 176.265 175.510 -0.005 0.000 1.010 38 N CA 0.754 53.799 53.050 -0.007 0.000 0.784 38 N CB -1.453 37.030 38.487 -0.007 0.000 0.905 38 N HN 0.734 9.107 8.380 -0.010 0.000 0.552 39 G N -2.571 106.227 108.800 -0.004 0.000 2.435 39 G HA2 -0.525 nan 3.960 nan 0.000 0.245 39 G HA3 -0.525 nan 3.960 nan 0.000 0.245 39 G C -0.032 174.868 174.900 0.001 0.000 1.073 39 G CA 0.696 45.795 45.100 -0.002 0.000 0.638 39 G HN 0.487 8.774 8.290 -0.005 0.000 0.521 40 K N 4.135 124.535 120.400 -0.000 0.000 2.079 40 K HA -0.177 nan 4.320 nan 0.000 0.255 40 K C -0.753 175.849 176.600 0.004 0.000 1.114 40 K CA -0.436 55.852 56.287 0.002 0.000 1.056 40 K CB -0.870 31.630 32.500 0.001 0.000 1.176 40 K HN -0.295 7.840 8.250 -0.002 0.113 0.353 41 S N 5.599 121.304 115.700 0.008 0.000 2.498 41 S HA 0.020 nan 4.470 nan 0.000 0.314 41 S C -1.138 173.473 174.600 0.018 0.000 1.141 41 S CA 0.229 58.437 58.200 0.013 0.000 1.087 41 S CB -0.193 63.016 63.200 0.015 0.000 1.178 41 S HN -0.078 8.196 8.310 0.008 0.041 0.533 42 A N 6.821 129.651 122.820 0.017 0.000 2.260 42 A HA 0.366 nan 4.320 nan 0.000 0.314 42 A C -1.381 176.223 177.584 0.034 0.000 1.257 42 A CA -1.838 50.213 52.037 0.024 0.000 0.871 42 A CB 1.646 20.654 19.000 0.014 0.000 1.166 42 A HN 0.551 8.708 8.150 0.011 0.000 0.522 43 S N 4.737 120.463 115.700 0.043 0.000 2.611 43 S HA -0.179 nan 4.470 nan 0.000 0.317 43 S C 0.802 175.439 174.600 0.062 0.000 1.208 43 S CA -0.320 57.913 58.200 0.054 0.000 1.217 43 S CB 0.247 63.478 63.200 0.053 0.000 1.085 43 S HN 0.727 9.062 8.310 0.041 0.000 0.529 44 A N 8.360 131.230 122.820 0.084 0.000 1.978 44 A HA -0.190 nan 4.320 nan 0.000 0.220 44 A C 0.609 178.267 177.584 0.124 0.000 1.170 44 A CA 2.494 54.603 52.037 0.121 0.000 0.636 44 A CB -0.390 18.742 19.000 0.221 0.000 0.810 44 A HN 0.776 8.979 8.150 0.089 0.000 0.448 45 K N -3.158 117.306 120.400 0.107 0.000 2.283 45 K HA -0.191 nan 4.320 nan 0.000 0.202 45 K C 0.098 176.726 176.600 0.047 0.000 1.048 45 K CA 1.371 57.708 56.287 0.084 0.000 0.948 45 K CB 0.277 32.827 32.500 0.083 0.000 0.742 45 K HN -0.291 8.008 8.250 0.105 0.014 0.458 46 S N -0.051 115.674 115.700 0.043 0.000 2.411 46 S HA 0.024 nan 4.470 nan 0.000 0.294 46 S C 0.376 174.970 174.600 -0.010 0.000 1.115 46 S CA -1.893 56.322 58.200 0.025 0.000 1.071 46 S CB 0.334 63.565 63.200 0.052 0.000 0.967 46 S HN -0.764 7.451 8.310 0.054 0.128 0.488 47 L N 8.535 129.698 121.223 -0.100 0.000 2.012 47 L HA -0.427 nan 4.340 nan 0.000 0.236 47 L C 0.720 177.437 176.870 -0.256 0.000 1.099 47 L CA 3.563 58.242 54.840 -0.269 0.000 0.821 47 L CB -0.004 41.735 42.059 -0.533 0.000 0.918 47 L HN 0.531 8.705 8.230 -0.093 0.000 0.445 48 F N -4.372 115.590 119.950 0.020 0.000 2.216 48 F HA -0.329 nan 4.527 nan 0.000 0.300 48 F C 2.064 177.869 175.800 0.007 0.000 1.085 48 F CA 3.216 61.222 58.000 0.012 0.000 1.326 48 F CB -1.036 37.969 39.000 0.010 0.000 1.027 48 F HN 0.043 8.150 8.300 -0.322 0.000 0.497 49 K N -1.377 119.117 120.400 0.156 0.000 2.026 49 K HA -0.347 nan 4.320 nan 0.000 0.208 49 K C 1.592 178.222 176.600 0.051 0.000 1.048 49 K CA 2.561 58.904 56.287 0.094 0.000 0.929 49 K CB -0.375 32.169 32.500 0.073 0.000 0.713 49 K HN -0.541 7.743 8.250 0.122 0.039 0.439 50 L N -2.380 118.859 121.223 0.026 0.000 2.027 50 L HA -0.165 nan 4.340 nan 0.000 0.206 50 L C 2.215 179.074 176.870 -0.019 0.000 1.074 50 L CA 2.123 56.955 54.840 -0.014 0.000 0.745 50 L CB 0.364 42.407 42.059 -0.025 0.000 0.898 50 L HN -0.680 7.566 8.230 0.026 0.000 0.433 51 Q N -2.545 117.258 119.800 0.004 0.000 2.197 51 Q HA -0.399 nan 4.340 nan 0.000 0.207 51 Q C 1.563 177.587 176.000 0.041 0.000 0.984 51 Q CA 2.919 58.735 55.803 0.021 0.000 0.869 51 Q CB 0.126 28.894 28.738 0.051 0.000 0.906 51 Q HN -0.322 7.948 8.270 0.000 0.000 0.426 52 T N -0.836 113.753 114.554 0.059 0.000 3.215 52 T HA 0.349 nan 4.350 nan 0.000 0.271 52 T C 0.552 175.264 174.700 0.020 0.000 1.012 52 T CA -1.363 60.763 62.100 0.044 0.000 0.899 52 T CB -0.018 68.888 68.868 0.064 0.000 1.089 52 T HN -0.434 7.848 8.240 0.081 0.006 0.552 53 L N 1.960 123.184 121.223 0.003 0.000 2.044 53 L HA -0.082 nan 4.340 nan 0.000 0.205 53 L C -0.821 176.039 176.870 -0.017 0.000 1.075 53 L CA 1.410 56.243 54.840 -0.011 0.000 0.747 53 L CB 1.211 43.252 42.059 -0.030 0.000 0.903 53 L HN -0.181 7.879 8.230 -0.002 0.170 0.435 54 G N -3.630 105.154 108.800 -0.025 0.000 2.551 54 G HA2 -0.234 nan 3.960 nan 0.000 0.604 54 G HA3 -0.234 nan 3.960 nan 0.000 0.604 54 G C -1.354 173.520 174.900 -0.043 0.000 1.116 54 G CA -0.798 44.286 45.100 -0.026 0.000 1.285 54 G HN -0.284 7.988 8.290 -0.029 0.000 0.586 55 L N 3.293 124.485 121.223 -0.051 0.000 2.408 55 L HA 0.425 nan 4.340 nan 0.000 0.257 55 L C -1.220 175.620 176.870 -0.050 0.000 1.053 55 L CA -0.893 53.905 54.840 -0.071 0.000 0.922 55 L CB 0.122 42.113 42.059 -0.112 0.000 1.261 55 L HN 0.021 8.226 8.230 -0.042 0.000 0.458 56 T N 2.599 117.130 114.554 -0.038 0.000 2.804 56 T HA 0.424 nan 4.350 nan 0.000 0.290 56 T C -2.172 172.515 174.700 -0.021 0.000 1.099 56 T CA -2.089 59.996 62.100 -0.025 0.000 1.011 56 T CB 3.665 72.522 68.868 -0.018 0.000 1.291 56 T HN 0.794 9.011 8.240 -0.039 0.000 0.523 57 Q N 2.631 122.423 119.800 -0.014 0.000 2.239 57 Q HA -0.445 nan 4.340 nan 0.000 0.286 57 Q C 1.024 177.018 176.000 -0.010 0.000 1.102 57 Q CA 1.719 57.516 55.803 -0.010 0.000 0.936 57 Q CB -0.016 28.718 28.738 -0.006 0.000 1.127 57 Q HN 0.054 8.317 8.270 -0.012 0.000 0.380 58 G N 6.949 115.743 108.800 -0.010 0.000 2.313 58 G HA2 -0.302 nan 3.960 nan 0.000 0.215 58 G HA3 -0.302 nan 3.960 nan 0.000 0.215 58 G C -0.787 174.106 174.900 -0.012 0.000 1.023 58 G CA -0.034 45.060 45.100 -0.009 0.000 0.626 58 G HN 0.550 8.834 8.290 -0.010 0.000 0.503 59 T N 2.540 117.084 114.554 -0.017 0.000 2.758 59 T HA -0.097 nan 4.350 nan 0.000 0.281 59 T C 0.121 174.807 174.700 -0.022 0.000 0.963 59 T CA 0.227 62.315 62.100 -0.021 0.000 1.201 59 T CB -0.593 68.258 68.868 -0.028 0.000 0.906 59 T HN -0.580 7.590 8.240 -0.018 0.059 0.528 60 V N 6.545 126.448 119.914 -0.018 0.000 2.488 60 V HA 0.551 nan 4.120 nan 0.000 0.277 60 V C -0.848 175.235 176.094 -0.019 0.000 1.046 60 V CA -0.111 62.180 62.300 -0.015 0.000 0.986 60 V CB -0.195 31.622 31.823 -0.011 0.000 0.989 60 V HN 0.454 8.635 8.190 -0.015 0.000 0.475 61 V N 3.786 123.690 119.914 -0.018 0.000 2.443 61 V HA 0.716 nan 4.120 nan 0.000 0.293 61 V C -0.611 175.483 176.094 -0.000 0.000 1.021 61 V CA -2.363 59.925 62.300 -0.020 0.000 0.848 61 V CB 1.873 33.666 31.823 -0.050 0.000 0.998 61 V HN 0.966 9.149 8.190 -0.012 0.000 0.424 62 T N 9.651 124.207 114.554 0.002 0.000 2.782 62 T HA 0.359 nan 4.350 nan 0.000 0.298 62 T C -0.037 174.683 174.700 0.034 0.000 0.944 62 T CA 0.112 62.219 62.100 0.012 0.000 1.001 62 T CB -0.957 67.912 68.868 0.001 0.000 0.932 62 T HN 0.654 8.892 8.240 -0.004 0.000 0.524 63 I N 9.522 130.129 120.570 0.061 0.000 2.347 63 I HA 0.097 nan 4.170 nan 0.000 0.294 63 I C -1.361 174.812 176.117 0.093 0.000 1.090 63 I CA 0.253 61.614 61.300 0.101 0.000 1.314 63 I CB -0.400 37.693 38.000 0.155 0.000 1.423 63 I HN 0.842 9.087 8.210 0.059 0.000 0.503 64 S N 8.932 124.680 115.700 0.080 0.000 2.503 64 S HA 0.852 nan 4.470 nan 0.000 0.301 64 S C -2.146 172.499 174.600 0.076 0.000 1.087 64 S CA -0.994 57.250 58.200 0.073 0.000 1.042 64 S CB 1.983 65.210 63.200 0.045 0.000 1.043 64 S HN 0.445 8.802 8.310 0.078 0.000 0.489 65 A N 2.609 125.482 122.820 0.089 0.000 2.455 65 A HA 0.494 nan 4.320 nan 0.000 0.300 65 A C -3.045 174.580 177.584 0.068 0.000 1.040 65 A CA -1.013 51.060 52.037 0.060 0.000 0.697 65 A CB 3.349 22.356 19.000 0.011 0.000 1.265 65 A HN 0.871 9.097 8.150 0.128 0.000 0.407 66 E N 2.413 122.641 120.200 0.047 0.000 2.256 66 E HA 0.629 nan 4.350 nan 0.000 0.268 66 E C -0.894 175.725 176.600 0.033 0.000 0.877 66 E CA -1.789 54.636 56.400 0.043 0.000 0.757 66 E CB 2.808 32.531 29.700 0.038 0.000 1.183 66 E HN 0.426 8.810 8.360 0.041 0.000 0.418 67 G N 4.335 113.152 108.800 0.028 0.000 2.339 67 G HA2 -0.116 nan 3.960 nan 0.000 0.275 67 G HA3 -0.116 nan 3.960 nan 0.000 0.275 67 G C -0.056 174.854 174.900 0.017 0.000 1.323 67 G CA -0.120 44.995 45.100 0.025 0.000 0.927 67 G HN -0.368 7.941 8.290 0.030 0.000 0.486 68 E N 1.896 122.107 120.200 0.019 0.000 2.012 68 E HA -0.250 nan 4.350 nan 0.000 0.197 68 E C 1.744 178.344 176.600 0.001 0.000 1.007 68 E CA 2.828 59.236 56.400 0.014 0.000 0.816 68 E CB 0.212 29.925 29.700 0.021 0.000 0.762 68 E HN 0.477 8.853 8.360 0.026 0.000 0.451 69 D N -2.584 117.824 120.400 0.013 0.000 2.504 69 D HA 0.057 nan 4.640 nan 0.000 0.243 69 D C 0.108 176.339 176.300 -0.115 0.000 1.203 69 D CA -0.759 53.232 54.000 -0.015 0.000 0.847 69 D CB -2.086 38.778 40.800 0.106 0.000 0.973 69 D HN -0.336 8.058 8.370 0.041 0.000 0.490 70 E N -0.402 119.746 120.200 -0.088 0.000 2.033 70 E HA -0.583 nan 4.350 nan 0.000 0.199 70 E C 1.533 178.000 176.600 -0.222 0.000 1.011 70 E CA 3.179 59.524 56.400 -0.092 0.000 0.815 70 E CB -0.875 28.829 29.700 0.007 0.000 0.755 70 E HN -0.457 7.778 8.360 -0.046 0.097 0.451 71 Q N -0.604 118.988 119.800 -0.347 0.000 2.084 71 Q HA -0.258 nan 4.340 nan 0.000 0.202 71 Q C 2.161 177.757 176.000 -0.674 0.000 0.978 71 Q CA 2.599 57.897 55.803 -0.842 0.000 0.844 71 Q CB -1.265 27.022 28.738 -0.752 0.000 0.898 71 Q HN 0.506 8.641 8.270 -0.225 0.000 0.426 72 K N 0.638 120.791 120.400 -0.413 0.000 2.025 72 K HA -0.275 nan 4.320 nan 0.000 0.207 72 K C 2.282 178.600 176.600 -0.470 0.000 1.049 72 K CA 2.694 58.790 56.287 -0.318 0.000 0.933 72 K CB -0.464 31.935 32.500 -0.168 0.000 0.714 72 K HN -0.699 7.356 8.250 -0.325 0.000 0.438 73 A N -0.446 121.925 122.820 -0.748 0.000 1.865 73 A HA -0.262 nan 4.320 nan 0.000 0.217 73 A C 2.061 179.260 177.584 -0.643 0.000 1.191 73 A CA 3.347 54.599 52.037 -1.308 0.000 0.623 73 A CB -0.775 17.605 19.000 -1.033 0.000 0.826 73 A HN 0.153 7.955 8.150 -0.580 0.000 0.444 74 V N -0.910 118.790 119.914 -0.357 0.000 2.255 74 V HA -0.562 nan 4.120 nan 0.000 0.247 74 V C 1.808 177.842 176.094 -0.100 0.000 1.051 74 V CA 4.783 67.011 62.300 -0.119 0.000 1.018 74 V CB -1.123 30.765 31.823 0.108 0.000 0.641 74 V HN -0.522 7.451 8.190 -0.362 0.000 0.445 75 E N -0.197 119.904 120.200 -0.166 0.000 2.049 75 E HA -0.543 nan 4.350 nan 0.000 0.198 75 E C 1.722 178.302 176.600 -0.034 0.000 1.007 75 E CA 3.628 59.974 56.400 -0.090 0.000 0.809 75 E CB -0.089 29.517 29.700 -0.156 0.000 0.749 75 E HN -0.268 7.909 8.360 -0.305 0.000 0.450 76 H N 0.086 119.066 119.070 -0.151 0.000 2.321 76 H HA -0.207 nan 4.556 nan 0.000 0.300 76 H C 2.410 177.675 175.328 -0.105 0.000 1.087 76 H CA 3.479 59.482 56.048 -0.076 0.000 1.319 76 H CB 0.123 29.908 29.762 0.039 0.000 1.379 76 H HN -0.198 8.054 8.280 -0.045 0.000 0.501 77 L N -1.641 119.444 121.223 -0.230 0.000 2.083 77 L HA -0.409 nan 4.340 nan 0.000 0.209 77 L C 2.190 178.927 176.870 -0.222 0.000 1.083 77 L CA 3.408 57.985 54.840 -0.439 0.000 0.752 77 L CB -0.309 41.451 42.059 -0.499 0.000 0.899 77 L HN -0.122 8.005 8.230 -0.172 0.000 0.433 78 V N 0.299 120.179 119.914 -0.058 0.000 2.255 78 V HA -0.582 nan 4.120 nan 0.000 0.247 78 V C 2.008 178.099 176.094 -0.005 0.000 1.051 78 V CA 4.888 67.208 62.300 0.032 0.000 1.018 78 V CB -1.125 30.730 31.823 0.053 0.000 0.641 78 V HN 0.511 8.668 8.190 -0.056 0.000 0.445 79 K N -0.776 119.590 120.400 -0.057 0.000 2.032 79 K HA -0.416 nan 4.320 nan 0.000 0.209 79 K C 2.158 178.703 176.600 -0.092 0.000 1.048 79 K CA 3.399 59.649 56.287 -0.062 0.000 0.927 79 K CB -0.365 32.100 32.500 -0.058 0.000 0.712 79 K HN -0.374 7.840 8.250 -0.060 0.000 0.441 80 L N 0.436 121.539 121.223 -0.200 0.000 1.978 80 L HA -0.413 nan 4.340 nan 0.000 0.218 80 L C 1.759 178.619 176.870 -0.017 0.000 1.075 80 L CA 3.460 58.194 54.840 -0.177 0.000 0.767 80 L CB -0.226 41.626 42.059 -0.345 0.000 0.890 80 L HN 0.114 8.150 8.230 -0.324 0.000 0.434 81 M N -1.990 117.656 119.600 0.077 0.000 2.108 81 M HA -0.421 nan 4.480 nan 0.000 0.261 81 M C 1.451 177.799 176.300 0.080 0.000 1.066 81 M CA 2.464 57.867 55.300 0.172 0.000 1.107 81 M CB -0.585 32.193 32.600 0.296 0.000 1.356 81 M HN -0.295 8.027 8.290 0.054 0.000 0.406 82 A N -2.666 120.183 122.820 0.050 0.000 2.014 82 A HA -0.091 nan 4.320 nan 0.000 0.218 82 A C 1.395 178.990 177.584 0.019 0.000 1.163 82 A CA 1.971 54.026 52.037 0.031 0.000 0.652 82 A CB 0.013 19.028 19.000 0.024 0.000 0.808 82 A HN 0.017 8.193 8.150 0.043 0.000 0.449 83 E N -2.647 117.559 120.200 0.010 0.000 2.190 83 E HA -0.078 nan 4.350 nan 0.000 0.191 83 E C 0.981 177.587 176.600 0.011 0.000 0.978 83 E CA 0.267 56.671 56.400 0.006 0.000 0.839 83 E CB 0.757 30.455 29.700 -0.005 0.000 0.787 83 E HN -0.335 8.026 8.360 0.001 0.000 0.473 84 L N 1.354 122.588 121.223 0.018 0.000 2.573 84 L HA -0.223 nan 4.340 nan 0.000 0.290 84 L C 0.607 177.489 176.870 0.019 0.000 1.247 84 L CA 1.275 56.129 54.840 0.023 0.000 0.876 84 L CB 0.349 42.431 42.059 0.039 0.000 1.123 84 L HN -0.708 7.535 8.230 0.021 0.000 0.505 85 E N 0.000 120.210 120.200 0.016 0.000 2.725 85 E HA 0.000 nan 4.350 nan 0.000 0.291 85 E CA 0.000 56.408 56.400 0.013 0.000 0.976 85 E CB 0.000 29.707 29.700 0.011 0.000 0.812 85 E HN 0.000 8.370 8.360 0.016 0.000 0.440