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 3ccd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFEQEVTITA PNGLDTRPAA 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 0.000 176.393 176.300 0.156 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 F N 3.681 123.620 119.950 -0.019 0.000 2.578 2 F HA 0.722 5.219 4.527 -0.050 0.000 0.311 2 F C -1.028 174.759 175.800 -0.021 0.000 1.094 2 F CA -0.148 57.839 58.000 -0.021 0.000 0.923 2 F CB 1.516 40.498 39.000 -0.029 0.000 1.230 2 F HN 0.569 nan 8.300 nan 0.000 0.450 3 E N 4.208 123.942 120.200 -0.776 0.000 2.390 3 E HA 0.583 4.905 4.350 -0.047 0.000 0.277 3 E C -2.063 174.181 176.600 -0.593 0.000 0.939 3 E CA -1.054 55.061 56.400 -0.475 0.000 0.769 3 E CB 2.722 32.283 29.700 -0.232 0.000 1.251 3 E HN 0.700 nan 8.360 nan 0.000 0.450 4 Q N 0.773 120.401 119.800 -0.288 0.000 2.456 4 Q HA 0.306 4.618 4.340 -0.047 0.000 0.284 4 Q C -1.252 174.698 176.000 -0.082 0.000 1.061 4 Q CA -0.925 54.770 55.803 -0.181 0.000 0.799 4 Q CB 2.911 31.594 28.738 -0.091 0.000 1.445 4 Q HN 0.527 nan 8.270 nan 0.000 0.411 5 E N 0.590 120.754 120.200 -0.061 0.000 2.277 5 E HA 0.550 4.871 4.350 -0.047 0.000 0.274 5 E C -1.295 175.298 176.600 -0.012 0.000 1.022 5 E CA -0.537 55.844 56.400 -0.033 0.000 0.853 5 E CB 2.144 31.824 29.700 -0.033 0.000 1.086 5 E HN 0.172 nan 8.360 nan 0.000 0.397 6 V N 1.965 121.877 119.914 -0.005 0.000 2.969 6 V HA 0.240 4.332 4.120 -0.047 0.000 0.304 6 V C -1.015 175.075 176.094 -0.008 0.000 1.192 6 V CA -0.487 61.815 62.300 0.004 0.000 0.962 6 V CB 2.576 34.414 31.823 0.026 0.000 1.045 6 V HN 0.715 nan 8.190 nan 0.000 0.428 7 T N 7.065 121.614 114.554 -0.008 0.000 2.832 7 T HA 0.493 4.815 4.350 -0.047 0.000 0.296 7 T C 0.170 174.859 174.700 -0.019 0.000 0.968 7 T CA 0.063 62.154 62.100 -0.015 0.000 1.107 7 T CB 0.504 69.365 68.868 -0.011 0.000 0.916 7 T HN 0.509 nan 8.240 nan 0.000 0.517 8 I N 3.982 124.532 120.570 -0.033 0.000 2.494 8 I HA 0.059 4.201 4.170 -0.047 0.000 0.289 8 I C 1.696 177.797 176.117 -0.027 0.000 1.106 8 I CA -0.008 61.267 61.300 -0.042 0.000 1.369 8 I CB 0.662 38.624 38.000 -0.063 0.000 1.410 8 I HN 0.827 nan 8.210 nan 0.000 0.523 9 T N 1.841 116.384 114.554 -0.018 0.000 3.001 9 T HA 0.281 4.603 4.350 -0.047 0.000 0.251 9 T C 0.886 175.580 174.700 -0.010 0.000 1.040 9 T CA -0.194 61.900 62.100 -0.011 0.000 0.985 9 T CB 0.250 69.116 68.868 -0.004 0.000 1.011 9 T HN 0.561 nan 8.240 nan 0.000 0.509 10 A N 3.686 126.499 122.820 -0.013 0.000 2.561 10 A HA 0.379 4.671 4.320 -0.047 0.000 0.234 10 A C -0.514 177.064 177.584 -0.010 0.000 1.055 10 A CA -1.025 51.006 52.037 -0.010 0.000 0.756 10 A CB 0.164 19.156 19.000 -0.014 0.000 0.986 10 A HN 0.241 nan 8.150 nan 0.000 0.505 11 P HA -0.110 nan 4.420 nan 0.000 0.220 11 P C 0.480 177.776 177.300 -0.007 0.000 1.148 11 P CA 1.508 64.605 63.100 -0.005 0.000 0.803 11 P CB 0.114 31.813 31.700 -0.002 0.000 0.782 12 N N -0.663 118.033 118.700 -0.008 0.000 2.416 12 N HA 0.314 5.026 4.740 -0.047 0.000 0.267 12 N C 0.451 175.951 175.510 -0.016 0.000 1.294 12 N CA 0.346 53.391 53.050 -0.010 0.000 0.891 12 N CB 0.306 38.790 38.487 -0.006 0.000 1.238 12 N HN 0.050 nan 8.380 nan 0.000 0.508 13 G N 0.532 109.319 108.800 -0.021 0.000 2.697 13 G HA2 -0.294 3.638 3.960 -0.047 0.000 0.240 13 G HA3 -0.294 3.638 3.960 -0.047 0.000 0.240 13 G C -0.437 174.438 174.900 -0.043 0.000 1.346 13 G CA -0.258 44.821 45.100 -0.034 0.000 0.887 13 G HN 0.320 nan 8.290 nan 0.000 0.569 14 L N 2.261 123.444 121.223 -0.068 0.000 2.480 14 L HA 0.366 4.678 4.340 -0.047 0.000 0.243 14 L C 1.029 177.862 176.870 -0.061 0.000 1.315 14 L CA 0.237 55.025 54.840 -0.088 0.000 1.231 14 L CB -0.805 41.148 42.059 -0.177 0.000 1.444 14 L HN 0.745 nan 8.230 nan 0.000 0.409 15 D N -1.399 118.981 120.400 -0.032 0.000 2.425 15 D HA 0.064 4.676 4.640 -0.047 0.000 0.274 15 D C 1.135 177.430 176.300 -0.008 0.000 1.242 15 D CA -0.129 53.861 54.000 -0.016 0.000 1.060 15 D CB 0.123 40.919 40.800 -0.007 0.000 1.112 15 D HN 0.135 nan 8.370 nan 0.000 0.561 16 T N -0.445 114.111 114.554 0.004 0.000 2.635 16 T HA -0.171 4.151 4.350 -0.047 0.000 0.267 16 T C 1.933 176.639 174.700 0.009 0.000 1.040 16 T CA 1.767 63.872 62.100 0.008 0.000 1.156 16 T CB -0.257 68.622 68.868 0.019 0.000 0.863 16 T HN 0.328 nan 8.240 nan 0.000 0.430 17 R N 0.734 121.241 120.500 0.012 0.000 2.070 17 R HA -0.056 4.256 4.340 -0.047 0.000 0.232 17 R C -0.283 176.033 176.300 0.026 0.000 1.138 17 R CA 1.672 57.782 56.100 0.017 0.000 0.936 17 R CB -1.411 28.898 30.300 0.015 0.000 0.839 17 R HN 0.405 nan 8.270 nan 0.000 0.429 18 P HA -0.083 nan 4.420 nan 0.000 0.219 18 P C 0.934 178.275 177.300 0.068 0.000 1.150 18 P CA 1.642 64.768 63.100 0.043 0.000 0.814 18 P CB 0.028 31.741 31.700 0.022 0.000 0.787 19 A N 0.796 123.634 122.820 0.030 0.000 1.933 19 A HA -0.063 4.229 4.320 -0.047 0.000 0.218 19 A C 2.503 180.146 177.584 0.099 0.000 1.175 19 A CA 2.157 54.217 52.037 0.038 0.000 0.628 19 A CB -1.539 17.451 19.000 -0.017 0.000 0.814 19 A HN 0.228 nan 8.150 nan 0.000 0.444 20 A N -0.934 121.916 122.820 0.050 0.000 1.933 20 A HA -0.210 4.082 4.320 -0.047 0.000 0.218 20 A C 2.187 179.808 177.584 0.062 0.000 1.175 20 A CA 1.756 53.812 52.037 0.032 0.000 0.628 20 A CB -0.530 18.471 19.000 0.001 0.000 0.814 20 A HN 0.665 nan 8.150 nan 0.000 0.444 21 Q N -1.682 118.168 119.800 0.084 0.000 2.079 21 Q HA -0.175 4.137 4.340 -0.047 0.000 0.200 21 Q C 1.868 177.950 176.000 0.137 0.000 0.974 21 Q CA 1.647 57.505 55.803 0.091 0.000 0.840 21 Q CB -0.252 28.537 28.738 0.085 0.000 0.898 21 Q HN 0.666 nan 8.270 nan 0.000 0.430 22 F N 0.274 120.243 119.950 0.031 0.000 2.095 22 F HA -0.263 4.267 4.527 0.004 0.000 0.298 22 F C 1.943 177.778 175.800 0.058 0.000 1.104 22 F CA 1.564 59.596 58.000 0.052 0.000 1.232 22 F CB -0.251 38.770 39.000 0.034 0.000 0.987 22 F HN -0.093 nan 8.300 nan 0.000 0.475 23 V N 0.775 120.827 119.914 0.231 0.000 2.343 23 V HA -0.326 3.766 4.120 -0.047 0.000 0.247 23 V C 2.435 178.537 176.094 0.013 0.000 1.051 23 V CA 2.286 64.651 62.300 0.109 0.000 1.036 23 V CB -0.818 31.057 31.823 0.087 0.000 0.654 23 V HN 0.356 nan 8.190 nan 0.000 0.451 24 K N 0.204 120.612 120.400 0.013 0.000 2.063 24 K HA -0.246 4.046 4.320 -0.047 0.000 0.208 24 K C 2.073 178.651 176.600 -0.038 0.000 1.048 24 K CA 2.078 58.357 56.287 -0.014 0.000 0.928 24 K CB -0.155 32.341 32.500 -0.006 0.000 0.713 24 K HN 0.589 nan 8.250 nan 0.000 0.442 25 E N -0.095 120.087 120.200 -0.030 0.000 2.072 25 E HA -0.143 4.178 4.350 -0.047 0.000 0.190 25 E C 2.060 178.644 176.600 -0.026 0.000 0.982 25 E CA 0.829 57.208 56.400 -0.035 0.000 0.803 25 E CB -0.110 29.642 29.700 0.087 0.000 0.755 25 E HN 0.456 nan 8.360 nan 0.000 0.453 26 A N 2.029 124.815 122.820 -0.056 0.000 1.940 26 A HA -0.227 4.064 4.320 -0.047 0.000 0.219 26 A C 1.967 179.608 177.584 0.095 0.000 1.176 26 A CA 1.449 53.503 52.037 0.030 0.000 0.631 26 A CB -0.356 18.572 19.000 -0.121 0.000 0.814 26 A HN 0.052 nan 8.150 nan 0.000 0.446 27 K N -0.771 119.631 120.400 0.004 0.000 2.280 27 K HA -0.087 4.205 4.320 -0.047 0.000 0.202 27 K C 1.855 178.415 176.600 -0.067 0.000 1.047 27 K CA 0.750 57.029 56.287 -0.014 0.000 0.942 27 K CB -0.323 32.160 32.500 -0.027 0.000 0.739 27 K HN 0.503 nan 8.250 nan 0.000 0.457 28 G N 0.636 109.332 108.800 -0.173 0.000 2.534 28 G HA2 -0.100 3.832 3.960 -0.047 0.000 0.217 28 G HA3 -0.100 3.832 3.960 -0.047 0.000 0.217 28 G C 0.243 174.868 174.900 -0.458 0.000 1.128 28 G CA 0.144 45.029 45.100 -0.358 0.000 0.784 28 G HN 0.025 nan 8.290 nan 0.000 0.542 29 F N 0.343 120.225 119.950 -0.113 0.000 2.379 29 F HA 0.359 4.853 4.527 -0.054 0.000 0.332 29 F C 1.871 177.635 175.800 -0.059 0.000 1.096 29 F CA -0.149 57.795 58.000 -0.093 0.000 1.105 29 F CB 1.688 40.628 39.000 -0.100 0.000 1.189 29 F HN -0.037 nan 8.300 nan 0.000 0.515 30 T N -2.767 111.870 114.554 0.137 0.000 3.054 30 T HA 0.038 4.360 4.350 -0.047 0.000 0.259 30 T C 0.859 175.602 174.700 0.071 0.000 1.092 30 T CA 0.074 62.216 62.100 0.070 0.000 1.121 30 T CB -0.286 68.605 68.868 0.038 0.000 0.912 30 T HN 0.338 nan 8.240 nan 0.000 0.489 31 S N 1.982 117.735 115.700 0.088 0.000 2.566 31 S HA 0.097 4.539 4.470 -0.047 0.000 0.280 31 S C 0.114 174.743 174.600 0.048 0.000 1.343 31 S CA -0.431 57.801 58.200 0.052 0.000 1.036 31 S CB 0.544 63.760 63.200 0.027 0.000 0.866 31 S HN 0.616 nan 8.310 nan 0.000 0.526 32 E N 1.458 121.679 120.200 0.036 0.000 2.324 32 E HA 0.230 4.552 4.350 -0.047 0.000 0.271 32 E C -0.972 175.646 176.600 0.031 0.000 1.028 32 E CA -0.022 56.399 56.400 0.035 0.000 0.890 32 E CB 0.289 30.008 29.700 0.031 0.000 1.004 32 E HN 0.405 nan 8.360 nan 0.000 0.431 33 I N 3.775 124.367 120.570 0.036 0.000 2.436 33 I HA 0.255 4.397 4.170 -0.047 0.000 0.289 33 I C -0.459 175.692 176.117 0.057 0.000 1.010 33 I CA -0.649 60.672 61.300 0.035 0.000 1.098 33 I CB 2.257 40.268 38.000 0.018 0.000 1.266 33 I HN 0.382 nan 8.210 nan 0.000 0.434 34 T N 5.114 119.701 114.554 0.055 0.000 2.841 34 T HA 0.540 4.862 4.350 -0.047 0.000 0.283 34 T C -0.366 174.375 174.700 0.069 0.000 1.000 34 T CA -0.532 61.603 62.100 0.058 0.000 0.977 34 T CB 2.263 71.153 68.868 0.036 0.000 0.979 34 T HN 0.166 nan 8.240 nan 0.000 0.446 35 V N 3.098 123.056 119.914 0.074 0.000 2.435 35 V HA 0.580 4.671 4.120 -0.047 0.000 0.290 35 V C 0.114 176.219 176.094 0.019 0.000 1.030 35 V CA -0.622 61.710 62.300 0.054 0.000 0.881 35 V CB 1.808 33.659 31.823 0.046 0.000 0.983 35 V HN 1.000 nan 8.190 nan 0.000 0.445 36 T N 3.192 117.748 114.554 0.004 0.000 2.812 36 T HA 0.524 4.845 4.350 -0.047 0.000 0.282 36 T C -0.428 174.263 174.700 -0.016 0.000 0.990 36 T CA -0.447 61.650 62.100 -0.005 0.000 0.960 36 T CB 1.482 70.346 68.868 -0.006 0.000 0.948 36 T HN 0.660 nan 8.240 nan 0.000 0.438 37 S N 3.087 118.776 115.700 -0.017 0.000 2.672 37 S HA 0.445 4.887 4.470 -0.047 0.000 0.291 37 S C 0.046 174.635 174.600 -0.017 0.000 1.145 37 S CA -0.560 57.627 58.200 -0.023 0.000 1.013 37 S CB 0.337 63.518 63.200 -0.031 0.000 1.017 37 S HN 0.792 nan 8.310 nan 0.000 0.487 38 N N 3.361 122.051 118.700 -0.016 0.000 2.714 38 N HA -0.188 4.523 4.740 -0.047 0.000 0.252 38 N C 0.752 176.256 175.510 -0.010 0.000 1.014 38 N CA 2.079 55.121 53.050 -0.013 0.000 0.735 38 N CB -1.349 37.131 38.487 -0.012 0.000 0.924 38 N HN 1.722 nan 8.380 nan 0.000 0.540 39 G N -0.844 107.950 108.800 -0.010 0.000 2.168 39 G HA2 -0.359 3.573 3.960 -0.047 0.000 0.257 39 G HA3 -0.359 3.573 3.960 -0.047 0.000 0.257 39 G C -0.039 174.859 174.900 -0.004 0.000 0.997 39 G CA 0.815 45.911 45.100 -0.007 0.000 0.708 39 G HN 0.784 nan 8.290 nan 0.000 0.520 40 K N 0.327 120.724 120.400 -0.004 0.000 2.376 40 K HA 0.625 4.917 4.320 -0.047 0.000 0.257 40 K C -0.435 176.166 176.600 0.002 0.000 0.939 40 K CA -0.487 55.800 56.287 0.000 0.000 0.809 40 K CB 1.164 33.664 32.500 -0.000 0.000 1.121 40 K HN 0.085 nan 8.250 nan 0.000 0.425 41 S N 1.307 117.011 115.700 0.008 0.000 2.537 41 S HA 0.851 5.293 4.470 -0.047 0.000 0.301 41 S C -1.360 173.253 174.600 0.022 0.000 1.092 41 S CA -0.792 57.416 58.200 0.013 0.000 1.048 41 S CB 1.796 65.004 63.200 0.013 0.000 1.053 41 S HN 0.739 nan 8.310 nan 0.000 0.501 42 A N 1.218 124.055 122.820 0.030 0.000 2.574 42 A HA 0.747 5.039 4.320 -0.047 0.000 0.297 42 A C -0.298 177.319 177.584 0.056 0.000 1.062 42 A CA -0.681 51.381 52.037 0.041 0.000 0.686 42 A CB 1.327 20.352 19.000 0.040 0.000 1.285 42 A HN 0.666 nan 8.150 nan 0.000 0.403 43 S N 0.691 116.427 115.700 0.060 0.000 2.537 43 S HA 0.339 4.781 4.470 -0.047 0.000 0.286 43 S C 1.434 176.095 174.600 0.102 0.000 1.299 43 S CA 0.268 58.510 58.200 0.071 0.000 1.067 43 S CB 0.577 63.814 63.200 0.062 0.000 0.864 43 S HN 1.885 nan 8.310 nan 0.000 0.494 44 A N 5.026 127.928 122.820 0.135 0.000 2.172 44 A HA 0.037 4.329 4.320 -0.047 0.000 0.216 44 A C 1.805 179.486 177.584 0.162 0.000 1.154 44 A CA 0.963 53.139 52.037 0.231 0.000 0.701 44 A CB -0.191 18.962 19.000 0.255 0.000 0.789 44 A HN 0.886 nan 8.150 nan 0.000 0.465 45 K N -0.442 120.014 120.400 0.093 0.000 2.387 45 K HA 0.141 4.433 4.320 -0.047 0.000 0.198 45 K C -0.003 176.620 176.600 0.037 0.000 1.022 45 K CA 0.238 56.559 56.287 0.057 0.000 1.128 45 K CB 0.289 32.815 32.500 0.044 0.000 0.853 45 K HN 0.259 nan 8.250 nan 0.000 0.523 46 S N 0.966 116.692 115.700 0.044 0.000 2.733 46 S HA 0.189 4.631 4.470 -0.047 0.000 0.294 46 S C 0.312 174.902 174.600 -0.017 0.000 1.149 46 S CA -0.704 57.503 58.200 0.011 0.000 1.034 46 S CB 1.017 64.247 63.200 0.050 0.000 1.015 46 S HN 0.159 nan 8.310 nan 0.000 0.486 47 L N 5.939 127.076 121.223 -0.142 0.000 1.976 47 L HA 0.176 4.488 4.340 -0.047 0.000 0.209 47 L C 1.542 178.338 176.870 -0.123 0.000 1.071 47 L CA 2.153 56.882 54.840 -0.185 0.000 0.746 47 L CB -0.972 40.887 42.059 -0.333 0.000 0.890 47 L HN 0.777 nan 8.230 nan 0.000 0.432 48 F N 0.939 120.908 119.950 0.031 0.000 2.091 48 F HA -0.280 4.224 4.527 -0.039 0.000 0.299 48 F C 2.507 178.318 175.800 0.018 0.000 1.103 48 F CA 2.134 60.147 58.000 0.021 0.000 1.228 48 F CB -1.283 37.728 39.000 0.018 0.000 0.984 48 F HN 0.248 nan 8.300 nan 0.000 0.477 49 K N 0.364 120.895 120.400 0.219 0.000 2.103 49 K HA -0.120 4.172 4.320 -0.047 0.000 0.204 49 K C 2.027 178.673 176.600 0.076 0.000 1.052 49 K CA 1.358 57.721 56.287 0.126 0.000 0.945 49 K CB -0.895 31.670 32.500 0.108 0.000 0.722 49 K HN 0.275 nan 8.250 nan 0.000 0.443 50 L N 2.215 123.474 121.223 0.060 0.000 2.079 50 L HA -0.164 4.148 4.340 -0.047 0.000 0.210 50 L C 2.085 178.963 176.870 0.013 0.000 1.081 50 L CA 1.774 56.633 54.840 0.032 0.000 0.752 50 L CB -0.505 41.575 42.059 0.034 0.000 0.896 50 L HN 0.263 nan 8.230 nan 0.000 0.433 51 Q N -1.215 118.604 119.800 0.032 0.000 2.488 51 Q HA -0.106 4.206 4.340 -0.047 0.000 0.211 51 Q C 1.760 177.780 176.000 0.032 0.000 0.967 51 Q CA 1.302 57.121 55.803 0.028 0.000 0.926 51 Q CB -0.241 28.529 28.738 0.053 0.000 0.992 51 Q HN 0.774 nan 8.270 nan 0.000 0.506 52 T N -2.074 112.504 114.554 0.039 0.000 3.055 52 T HA 0.025 4.347 4.350 -0.047 0.000 0.265 52 T C 0.699 175.406 174.700 0.011 0.000 1.111 52 T CA -0.060 62.057 62.100 0.029 0.000 1.118 52 T CB 0.062 68.952 68.868 0.035 0.000 0.909 52 T HN -0.088 nan 8.240 nan 0.000 0.501 53 L N 2.150 123.374 121.223 0.002 0.000 2.436 53 L HA 0.554 4.866 4.340 -0.047 0.000 0.265 53 L C 1.224 178.082 176.870 -0.019 0.000 1.168 53 L CA -0.262 54.571 54.840 -0.012 0.000 0.815 53 L CB 0.071 42.115 42.059 -0.024 0.000 1.109 53 L HN 0.340 nan 8.230 nan 0.000 0.462 54 G N 3.200 111.988 108.800 -0.021 0.000 2.335 54 G HA2 0.381 4.313 3.960 -0.047 0.000 0.268 54 G HA3 0.381 4.313 3.960 -0.047 0.000 0.268 54 G C 0.139 175.016 174.900 -0.039 0.000 1.228 54 G CA -0.220 44.866 45.100 -0.025 0.000 0.968 54 G HN 0.604 nan 8.290 nan 0.000 0.459 55 L N 2.845 124.042 121.223 -0.044 0.000 3.366 55 L HA 0.164 4.476 4.340 -0.047 0.000 0.304 55 L C 1.255 178.093 176.870 -0.054 0.000 1.292 55 L CA -0.498 54.304 54.840 -0.065 0.000 1.012 55 L CB 0.199 42.206 42.059 -0.087 0.000 1.414 55 L HN 0.651 nan 8.230 nan 0.000 0.603 56 T N -2.950 111.581 114.554 -0.038 0.000 2.856 56 T HA 0.088 4.410 4.350 -0.047 0.000 0.306 56 T C 0.197 174.878 174.700 -0.032 0.000 1.062 56 T CA -0.358 61.724 62.100 -0.030 0.000 1.083 56 T CB 1.216 70.072 68.868 -0.021 0.000 0.984 56 T HN 0.227 nan 8.240 nan 0.000 0.542 57 Q N 0.433 120.217 119.800 -0.026 0.000 2.283 57 Q HA 0.308 4.620 4.340 -0.047 0.000 0.301 57 Q C 1.447 177.434 176.000 -0.020 0.000 1.063 57 Q CA 1.245 57.035 55.803 -0.023 0.000 0.952 57 Q CB -0.458 28.270 28.738 -0.017 0.000 1.166 57 Q HN 1.260 nan 8.270 nan 0.000 0.381 58 G N 2.666 111.454 108.800 -0.021 0.000 2.195 58 G HA2 -0.240 3.692 3.960 -0.047 0.000 0.246 58 G HA3 -0.240 3.692 3.960 -0.047 0.000 0.246 58 G C 0.084 174.971 174.900 -0.021 0.000 0.984 58 G CA 0.172 45.261 45.100 -0.018 0.000 0.633 58 G HN 0.650 nan 8.290 nan 0.000 0.525 59 T N 1.492 116.029 114.554 -0.027 0.000 2.834 59 T HA 0.448 4.770 4.350 -0.047 0.000 0.298 59 T C 0.515 175.196 174.700 -0.031 0.000 0.966 59 T CA 0.088 62.170 62.100 -0.030 0.000 1.141 59 T CB 2.106 70.952 68.868 -0.038 0.000 0.905 59 T HN 0.478 nan 8.240 nan 0.000 0.535 60 V N 5.635 125.533 119.914 -0.027 0.000 2.364 60 V HA 0.366 4.458 4.120 -0.047 0.000 0.272 60 V C 0.493 176.570 176.094 -0.029 0.000 1.036 60 V CA -0.658 61.627 62.300 -0.025 0.000 0.880 60 V CB 0.655 32.466 31.823 -0.021 0.000 0.991 60 V HN 0.782 nan 8.190 nan 0.000 0.460 61 V N 2.378 122.273 119.914 -0.032 0.000 2.850 61 V HA 0.742 4.834 4.120 -0.047 0.000 0.315 61 V C 0.048 176.129 176.094 -0.021 0.000 1.064 61 V CA -0.361 61.920 62.300 -0.031 0.000 0.979 61 V CB 1.961 33.754 31.823 -0.049 0.000 1.039 61 V HN 0.695 nan 8.190 nan 0.000 0.452 62 T N 4.572 119.115 114.554 -0.018 0.000 2.771 62 T HA 0.652 4.974 4.350 -0.047 0.000 0.281 62 T C -0.194 174.508 174.700 0.003 0.000 0.982 62 T CA -0.016 62.072 62.100 -0.020 0.000 0.978 62 T CB 0.731 69.580 68.868 -0.032 0.000 0.930 62 T HN 0.617 nan 8.240 nan 0.000 0.447 63 I N 2.952 123.530 120.570 0.013 0.000 2.330 63 I HA 0.372 4.514 4.170 -0.047 0.000 0.289 63 I C 0.141 176.263 176.117 0.008 0.000 1.001 63 I CA -0.444 60.886 61.300 0.050 0.000 1.193 63 I CB 1.297 39.362 38.000 0.109 0.000 1.345 63 I HN 0.526 nan 8.210 nan 0.000 0.461 64 S N 4.683 120.392 115.700 0.014 0.000 2.513 64 S HA 0.887 5.329 4.470 -0.047 0.000 0.299 64 S C -0.508 174.106 174.600 0.025 0.000 1.087 64 S CA -0.708 57.492 58.200 -0.000 0.000 1.012 64 S CB 2.236 65.429 63.200 -0.011 0.000 1.044 64 S HN 0.734 nan 8.310 nan 0.000 0.485 65 A N 1.629 124.474 122.820 0.042 0.000 2.515 65 A HA 0.838 5.130 4.320 -0.047 0.000 0.298 65 A C -1.314 176.300 177.584 0.050 0.000 1.059 65 A CA -0.671 51.388 52.037 0.037 0.000 0.698 65 A CB 1.743 20.749 19.000 0.009 0.000 1.289 65 A HN 0.657 nan 8.150 nan 0.000 0.404 66 E N 0.399 120.620 120.200 0.035 0.000 2.244 66 E HA 0.633 4.955 4.350 -0.047 0.000 0.260 66 E C -0.177 176.440 176.600 0.029 0.000 0.884 66 E CA 0.509 56.931 56.400 0.036 0.000 0.777 66 E CB 1.383 31.101 29.700 0.030 0.000 1.197 66 E HN 1.875 nan 8.360 nan 0.000 0.416 67 G N 3.252 112.069 108.800 0.027 0.000 2.356 67 G HA2 -0.022 3.910 3.960 -0.047 0.000 0.288 67 G HA3 -0.022 3.910 3.960 -0.047 0.000 0.288 67 G C 0.113 175.024 174.900 0.019 0.000 1.302 67 G CA 0.005 45.120 45.100 0.024 0.000 0.887 67 G HN 0.481 nan 8.290 nan 0.000 0.521 68 E N -1.011 119.201 120.200 0.021 0.000 2.268 68 E HA -0.037 4.285 4.350 -0.047 0.000 0.195 68 E C 0.853 177.461 176.600 0.013 0.000 0.995 68 E CA 1.727 58.136 56.400 0.014 0.000 0.836 68 E CB -0.070 29.638 29.700 0.014 0.000 0.763 68 E HN 0.408 nan 8.360 nan 0.000 0.491 69 D N 0.918 121.336 120.400 0.030 0.000 2.559 69 D HA -0.043 4.569 4.640 -0.047 0.000 0.234 69 D C 1.120 177.397 176.300 -0.039 0.000 1.226 69 D CA -0.046 53.975 54.000 0.035 0.000 0.830 69 D CB -0.103 40.791 40.800 0.156 0.000 1.028 69 D HN 0.537 nan 8.370 nan 0.000 0.492 70 E N 0.374 120.550 120.200 -0.040 0.000 2.085 70 E HA -0.348 3.974 4.350 -0.047 0.000 0.194 70 E C 1.758 178.308 176.600 -0.083 0.000 0.994 70 E CA 0.900 57.275 56.400 -0.041 0.000 0.801 70 E CB -0.240 29.478 29.700 0.031 0.000 0.743 70 E HN 0.375 nan 8.360 nan 0.000 0.453 71 Q N 1.240 120.918 119.800 -0.203 0.000 2.046 71 Q HA -0.173 4.139 4.340 -0.047 0.000 0.200 71 Q C 2.282 178.083 176.000 -0.330 0.000 0.975 71 Q CA 1.665 57.157 55.803 -0.519 0.000 0.836 71 Q CB 0.004 28.297 28.738 -0.742 0.000 0.896 71 Q HN 0.242 nan 8.270 nan 0.000 0.428 72 K N -0.261 120.006 120.400 -0.221 0.000 2.057 72 K HA -0.169 4.123 4.320 -0.047 0.000 0.207 72 K C 1.910 178.331 176.600 -0.300 0.000 1.049 72 K CA 1.178 57.380 56.287 -0.140 0.000 0.931 72 K CB -0.207 32.290 32.500 -0.005 0.000 0.714 72 K HN 0.252 nan 8.250 nan 0.000 0.440 73 A N 0.656 123.113 122.820 -0.606 0.000 1.865 73 A HA -0.134 4.158 4.320 -0.047 0.000 0.217 73 A C 2.260 179.518 177.584 -0.544 0.000 1.191 73 A CA 1.845 53.132 52.037 -1.251 0.000 0.623 73 A CB -0.806 17.597 19.000 -0.995 0.000 0.826 73 A HN 0.172 nan 8.150 nan 0.000 0.444 74 V N 0.157 119.951 119.914 -0.200 0.000 2.295 74 V HA -0.293 3.799 4.120 -0.047 0.000 0.246 74 V C 2.439 178.562 176.094 0.047 0.000 1.049 74 V CA 2.411 64.719 62.300 0.015 0.000 1.024 74 V CB -0.967 31.013 31.823 0.261 0.000 0.648 74 V HN 0.657 nan 8.190 nan 0.000 0.447 75 E N -0.948 119.281 120.200 0.049 0.000 2.110 75 E HA -0.251 4.071 4.350 -0.047 0.000 0.193 75 E C 2.250 178.878 176.600 0.045 0.000 0.988 75 E CA 1.278 57.714 56.400 0.061 0.000 0.804 75 E CB -0.288 29.428 29.700 0.026 0.000 0.745 75 E HN 0.680 nan 8.360 nan 0.000 0.458 76 H N 1.048 120.079 119.070 -0.064 0.000 2.319 76 H HA -0.099 4.428 4.556 -0.049 0.000 0.299 76 H C 2.092 177.415 175.328 -0.009 0.000 1.092 76 H CA 1.348 57.392 56.048 -0.006 0.000 1.302 76 H CB -0.010 29.797 29.762 0.076 0.000 1.373 76 H HN 0.142 nan 8.280 nan 0.000 0.497 77 L N -0.044 121.208 121.223 0.049 0.000 2.156 77 L HA -0.113 4.199 4.340 -0.047 0.000 0.208 77 L C 2.919 179.859 176.870 0.116 0.000 1.095 77 L CA 0.423 55.275 54.840 0.020 0.000 0.770 77 L CB -0.205 41.795 42.059 -0.098 0.000 0.914 77 L HN 0.077 nan 8.230 nan 0.000 0.439 78 V N 0.266 120.230 119.914 0.084 0.000 2.295 78 V HA -0.326 3.766 4.120 -0.047 0.000 0.246 78 V C 2.599 178.718 176.094 0.042 0.000 1.049 78 V CA 1.940 64.287 62.300 0.080 0.000 1.024 78 V CB -0.468 31.396 31.823 0.068 0.000 0.648 78 V HN 0.435 nan 8.190 nan 0.000 0.447 79 K N -0.354 120.042 120.400 -0.006 0.000 2.057 79 K HA -0.201 4.091 4.320 -0.047 0.000 0.207 79 K C 2.172 178.742 176.600 -0.051 0.000 1.049 79 K CA 1.613 57.876 56.287 -0.040 0.000 0.931 79 K CB -0.247 32.205 32.500 -0.079 0.000 0.714 79 K HN 0.327 nan 8.250 nan 0.000 0.440 80 L N 1.173 122.342 121.223 -0.090 0.000 2.079 80 L HA -0.165 4.147 4.340 -0.047 0.000 0.210 80 L C 2.286 179.194 176.870 0.063 0.000 1.081 80 L CA 1.588 56.401 54.840 -0.044 0.000 0.752 80 L CB -0.481 41.545 42.059 -0.054 0.000 0.896 80 L HN 0.256 nan 8.230 nan 0.000 0.433 81 M N -0.225 119.443 119.600 0.114 0.000 2.144 81 M HA -0.206 4.246 4.480 -0.047 0.000 0.260 81 M C 2.161 178.490 176.300 0.047 0.000 1.067 81 M CA 2.026 57.390 55.300 0.106 0.000 1.095 81 M CB -0.724 31.933 32.600 0.096 0.000 1.365 81 M HN 0.363 nan 8.290 nan 0.000 0.406 82 A N -0.220 122.617 122.820 0.029 0.000 2.019 82 A HA -0.182 4.110 4.320 -0.047 0.000 0.219 82 A C 1.894 179.486 177.584 0.013 0.000 1.164 82 A CA 1.820 53.866 52.037 0.015 0.000 0.644 82 A CB -0.944 18.061 19.000 0.007 0.000 0.805 82 A HN 0.777 nan 8.150 nan 0.000 0.449 83 E N -0.675 119.534 120.200 0.016 0.000 2.481 83 E HA 0.255 4.577 4.350 -0.047 0.000 0.198 83 E C 0.137 176.752 176.600 0.024 0.000 1.027 83 E CA -0.436 55.972 56.400 0.015 0.000 0.900 83 E CB -0.214 29.491 29.700 0.008 0.000 0.993 83 E HN 0.510 nan 8.360 nan 0.000 0.482 84 L N 2.782 124.026 121.223 0.035 0.000 2.453 84 L HA 0.142 4.454 4.340 -0.047 0.000 0.261 84 L C 0.954 177.837 176.870 0.021 0.000 1.179 84 L CA -0.309 54.555 54.840 0.040 0.000 0.813 84 L CB 0.654 42.751 42.059 0.063 0.000 1.110 84 L HN 0.254 nan 8.230 nan 0.000 0.466 85 E N 0.000 120.212 120.200 0.021 0.000 2.725 85 E HA 0.000 4.322 4.350 -0.047 0.000 0.291 85 E CA 0.000 56.408 56.400 0.013 0.000 0.976 85 E CB 0.000 29.710 29.700 0.016 0.000 0.812 85 E HN 0.000 nan 8.360 nan 0.000 0.440