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 1ynw_1_A DATA FIRST_RESID 18 DATA SEQUENCE RNVPRICGVC GDRATGFHFN AMTCEGCKGF FRRSMKRKAL FTCAANGDCR DATA SEQUENCE ITKDNRRACQ ACRLKRCVDI GMMKEFILTD EEVQRKREMI LKRKEE 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.351 176.300 0.085 0.000 0.893 18 R CA 0.000 56.155 56.100 0.091 0.000 0.921 18 R CB 0.000 30.407 30.300 0.178 0.000 0.687 19 N N -0.986 117.759 118.700 0.076 0.000 2.984 19 N HA -0.135 4.605 4.740 0.000 0.000 0.227 19 N C -0.863 174.680 175.510 0.055 0.000 0.903 19 N CA 1.320 54.402 53.050 0.053 0.000 0.995 19 N CB -1.089 37.421 38.487 0.040 0.000 1.065 19 N HN 0.277 nan 8.380 nan 0.000 0.585 20 V N -1.024 118.940 119.914 0.084 0.000 2.465 20 V HA 0.582 4.702 4.120 0.000 0.000 0.279 20 V C -1.810 174.284 176.094 -0.000 0.000 1.045 20 V CA -1.929 60.407 62.300 0.059 0.000 0.938 20 V CB 0.905 32.801 31.823 0.120 0.000 0.986 20 V HN -0.069 nan 8.190 nan 0.000 0.467 21 P HA -0.069 nan 4.420 nan 0.000 0.257 21 P C 0.234 177.494 177.300 -0.067 0.000 1.144 21 P CA 0.377 63.457 63.100 -0.033 0.000 0.761 21 P CB 0.211 31.893 31.700 -0.029 0.000 0.734 22 R N 3.515 123.985 120.500 -0.050 0.000 4.160 22 R HA 0.121 4.461 4.340 0.000 0.000 0.216 22 R C 0.201 176.467 176.300 -0.057 0.000 2.009 22 R CA 0.152 56.218 56.100 -0.057 0.000 1.664 22 R CB -1.086 29.198 30.300 -0.027 0.000 1.216 22 R HN 0.522 nan 8.270 nan 0.000 0.648 23 I N -0.042 120.485 120.570 -0.072 0.000 2.382 23 I HA 0.118 4.288 4.170 0.000 0.000 0.286 23 I C 0.505 176.577 176.117 -0.076 0.000 1.002 23 I CA -0.979 60.285 61.300 -0.060 0.000 1.135 23 I CB 1.758 39.731 38.000 -0.046 0.000 1.288 23 I HN 0.041 nan 8.210 nan 0.000 0.448 24 C N 5.176 124.439 119.300 -0.062 0.000 2.590 24 C HA 0.192 4.652 4.460 0.000 0.000 0.411 24 C C 1.808 176.764 174.990 -0.056 0.000 1.420 24 C CA 0.022 59.004 59.018 -0.061 0.000 1.643 24 C CB -0.539 27.175 27.740 -0.044 0.000 2.528 24 C HN 1.047 nan 8.230 nan 0.000 0.606 25 G N 4.389 113.150 108.800 -0.064 0.000 2.920 25 G HA2 0.136 4.096 3.960 0.000 0.000 0.208 25 G HA3 0.136 4.096 3.960 0.000 0.000 0.208 25 G C 0.996 175.872 174.900 -0.039 0.000 1.159 25 G CA 0.747 45.816 45.100 -0.052 0.000 0.784 25 G HN 0.718 nan 8.290 nan 0.000 0.535 26 V N 0.256 120.150 119.914 -0.033 0.000 2.484 26 V HA -0.032 4.088 4.120 0.000 0.000 0.236 26 V C 2.503 178.585 176.094 -0.020 0.000 1.062 26 V CA 1.637 63.927 62.300 -0.018 0.000 1.081 26 V CB 0.288 32.115 31.823 0.006 0.000 0.751 26 V HN 0.570 nan 8.190 nan 0.000 0.484 27 C N -0.042 119.243 119.300 -0.025 0.000 2.778 27 C HA 0.624 5.084 4.460 0.000 0.000 0.294 27 C C 1.921 176.891 174.990 -0.032 0.000 1.331 27 C CA -0.255 58.744 59.018 -0.032 0.000 1.741 27 C CB -0.597 27.119 27.740 -0.040 0.000 2.106 27 C HN 0.958 nan 8.230 nan 0.000 0.603 28 G N 1.310 110.091 108.800 -0.032 0.000 2.238 28 G HA2 -0.321 3.639 3.960 0.000 0.000 0.270 28 G HA3 -0.321 3.639 3.960 0.000 0.000 0.270 28 G C 0.143 175.024 174.900 -0.031 0.000 0.977 28 G CA 1.025 46.106 45.100 -0.031 0.000 0.639 28 G HN 0.728 nan 8.290 nan 0.000 0.544 29 D N 0.025 120.406 120.400 -0.032 0.000 2.325 29 D HA 0.155 4.795 4.640 0.000 0.000 0.237 29 D C 1.038 177.321 176.300 -0.029 0.000 1.328 29 D CA -0.254 53.729 54.000 -0.030 0.000 0.918 29 D CB 0.213 40.994 40.800 -0.031 0.000 1.156 29 D HN 0.412 nan 8.370 nan 0.000 0.485 30 R N 0.091 120.576 120.500 -0.024 0.000 2.316 30 R HA 0.440 4.780 4.340 0.000 0.000 0.314 30 R C -0.778 175.509 176.300 -0.022 0.000 1.069 30 R CA -0.572 55.516 56.100 -0.021 0.000 0.959 30 R CB 0.290 30.581 30.300 -0.014 0.000 0.987 30 R HN 0.337 nan 8.270 nan 0.000 0.446 31 A N 2.956 125.759 122.820 -0.029 0.000 2.354 31 A HA 0.200 4.520 4.320 0.000 0.000 0.269 31 A C 0.757 178.347 177.584 0.009 0.000 1.109 31 A CA -0.427 51.596 52.037 -0.024 0.000 0.800 31 A CB 0.771 19.732 19.000 -0.065 0.000 1.045 31 A HN 0.882 nan 8.150 nan 0.000 0.489 32 T N -0.533 114.062 114.554 0.069 0.000 3.206 32 T HA 0.517 4.867 4.350 0.000 0.000 0.253 32 T C 0.906 175.694 174.700 0.146 0.000 1.042 32 T CA 0.594 62.762 62.100 0.113 0.000 0.931 32 T CB -0.640 68.314 68.868 0.143 0.000 1.029 32 T HN 2.309 nan 8.240 nan 0.000 0.564 33 G N 1.081 109.925 108.800 0.074 0.000 2.295 33 G HA2 0.145 4.105 3.960 0.000 0.000 0.195 33 G HA3 0.145 4.105 3.960 0.000 0.000 0.195 33 G C -1.284 173.525 174.900 -0.151 0.000 1.269 33 G CA -1.122 43.958 45.100 -0.033 0.000 1.170 33 G HN 0.231 nan 8.290 nan 0.000 0.511 34 F N 1.903 121.749 119.950 -0.173 0.000 2.399 34 F HA 0.770 5.297 4.527 0.000 0.000 0.328 34 F C 0.813 176.260 175.800 -0.589 0.000 1.084 34 F CA 0.051 57.931 58.000 -0.200 0.000 1.053 34 F CB 1.669 40.574 39.000 -0.158 0.000 1.209 34 F HN 0.399 nan 8.300 nan 0.000 0.502 35 H N 2.432 121.596 119.070 0.157 0.000 3.029 35 H HA 0.189 4.745 4.556 0.000 0.000 0.358 35 H C -0.465 174.929 175.328 0.111 0.000 1.129 35 H CA -1.198 54.887 56.048 0.063 0.000 1.230 35 H CB 1.269 31.177 29.762 0.244 0.000 1.827 35 H HN 0.571 nan 8.280 nan 0.000 0.530 36 F N 1.007 121.024 119.950 0.112 0.000 2.741 36 F HA -0.344 4.183 4.527 0.000 0.000 0.204 36 F C 1.069 176.550 175.800 -0.531 0.000 1.051 36 F CA 1.029 58.977 58.000 -0.087 0.000 0.819 36 F CB -1.696 37.478 39.000 0.291 0.000 0.657 36 F HN 0.719 nan 8.300 nan 0.000 0.842 37 N N -1.001 117.357 118.700 -0.571 0.000 2.776 37 N HA -0.107 4.633 4.740 0.000 0.000 0.249 37 N C -0.484 175.020 175.510 -0.010 0.000 1.111 37 N CA 0.926 53.691 53.050 -0.475 0.000 0.711 37 N CB -0.905 36.981 38.487 -1.002 0.000 1.065 37 N HN 1.009 nan 8.380 nan 0.000 0.556 38 A N -0.479 122.467 122.820 0.209 0.000 2.589 38 A HA 0.653 4.973 4.320 0.000 0.000 0.296 38 A C -0.402 177.159 177.584 -0.039 0.000 1.062 38 A CA -0.591 51.542 52.037 0.159 0.000 0.686 38 A CB 0.950 19.938 19.000 -0.019 0.000 1.282 38 A HN 0.218 nan 8.150 nan 0.000 0.404 39 M N 2.816 122.180 119.600 -0.392 0.000 2.435 39 M HA 0.405 4.885 4.480 0.000 0.000 0.338 39 M C 0.356 176.542 176.300 -0.190 0.000 1.628 39 M CA 0.701 55.661 55.300 -0.568 0.000 1.215 39 M CB -0.758 31.471 32.600 -0.618 0.000 1.905 39 M HN 0.986 nan 8.290 nan 0.000 0.457 40 T N 2.026 116.559 114.554 -0.036 0.000 2.896 40 T HA 0.681 5.031 4.350 0.000 0.000 0.297 40 T C 0.048 174.733 174.700 -0.024 0.000 1.108 40 T CA -0.946 61.152 62.100 -0.003 0.000 1.004 40 T CB 0.667 69.553 68.868 0.030 0.000 1.159 40 T HN 0.881 nan 8.240 nan 0.000 0.499 41 C N 1.210 120.476 119.300 -0.056 0.000 2.656 41 C HA 0.470 4.930 4.460 0.000 0.000 0.391 41 C C 1.917 176.816 174.990 -0.151 0.000 1.300 41 C CA -0.425 58.551 59.018 -0.070 0.000 2.302 41 C CB -0.270 27.444 27.740 -0.044 0.000 2.655 41 C HN 0.948 nan 8.230 nan 0.000 0.656 42 E N 1.209 121.332 120.200 -0.128 0.000 2.333 42 E HA -0.052 4.298 4.350 0.000 0.000 0.198 42 E C 2.073 178.626 176.600 -0.079 0.000 1.007 42 E CA 1.641 57.949 56.400 -0.153 0.000 0.845 42 E CB -0.336 29.334 29.700 -0.049 0.000 0.766 42 E HN 1.027 nan 8.360 nan 0.000 0.507 43 G N -0.067 108.708 108.800 -0.041 0.000 2.411 43 G HA2 -0.174 3.787 3.960 0.000 0.000 0.213 43 G HA3 -0.174 3.787 3.960 0.000 0.000 0.213 43 G C 1.831 176.767 174.900 0.061 0.000 1.166 43 G CA 0.480 45.582 45.100 0.003 0.000 0.802 43 G HN 0.301 nan 8.290 nan 0.000 0.533 44 C N 0.578 119.912 119.300 0.058 0.000 2.432 44 C HA 0.089 4.549 4.460 0.000 0.000 0.280 44 C C 2.712 177.815 174.990 0.188 0.000 1.353 44 C CA 0.961 60.080 59.018 0.168 0.000 1.766 44 C CB -0.486 27.319 27.740 0.108 0.000 1.924 44 C HN 0.622 nan 8.230 nan 0.000 0.509 45 K N 1.502 121.949 120.400 0.079 0.000 1.969 45 K HA -0.128 4.192 4.320 0.000 0.000 0.216 45 K C 2.216 178.913 176.600 0.161 0.000 1.048 45 K CA 2.216 58.600 56.287 0.163 0.000 0.948 45 K CB -0.970 31.497 32.500 -0.056 0.000 0.726 45 K HN 0.369 nan 8.250 nan 0.000 0.442 46 G N 0.949 109.826 108.800 0.128 0.000 2.547 46 G HA2 -0.335 3.626 3.960 0.000 0.000 0.221 46 G HA3 -0.335 3.626 3.960 0.000 0.000 0.221 46 G C 1.337 176.311 174.900 0.123 0.000 1.140 46 G CA 1.180 46.349 45.100 0.115 0.000 0.760 46 G HN 0.479 nan 8.290 nan 0.000 0.583 47 F N 1.091 121.053 119.950 0.020 0.000 2.014 47 F HA 0.006 4.533 4.527 0.000 0.000 0.295 47 F C 2.228 178.056 175.800 0.048 0.000 1.145 47 F CA 1.206 59.224 58.000 0.030 0.000 1.178 47 F CB -1.123 37.892 39.000 0.025 0.000 0.972 47 F HN 0.141 nan 8.300 nan 0.000 0.476 48 F N 1.631 121.315 119.950 -0.443 0.000 2.111 48 F HA -0.296 4.231 4.527 0.000 0.000 0.300 48 F C 2.656 178.138 175.800 -0.529 0.000 1.088 48 F CA 2.487 60.136 58.000 -0.585 0.000 1.243 48 F CB -0.791 37.990 39.000 -0.365 0.000 0.996 48 F HN 0.119 nan 8.300 nan 0.000 0.483 49 R N 0.134 120.235 120.500 -0.665 0.000 2.070 49 R HA -0.111 4.229 4.340 0.000 0.000 0.227 49 R C 2.519 178.551 176.300 -0.448 0.000 1.147 49 R CA 1.515 57.165 56.100 -0.751 0.000 0.924 49 R CB -0.441 29.525 30.300 -0.556 0.000 0.827 49 R HN 0.182 nan 8.270 nan 0.000 0.431 50 R N 0.244 120.605 120.500 -0.231 0.000 2.134 50 R HA -0.198 4.142 4.340 0.000 0.000 0.248 50 R C 2.507 178.712 176.300 -0.159 0.000 1.143 50 R CA 2.219 58.249 56.100 -0.117 0.000 0.957 50 R CB -0.547 29.759 30.300 0.011 0.000 0.867 50 R HN 0.265 nan 8.270 nan 0.000 0.441 51 S N 0.247 115.812 115.700 -0.225 0.000 2.369 51 S HA -0.215 4.255 4.470 0.000 0.000 0.225 51 S C 1.941 176.367 174.600 -0.290 0.000 1.043 51 S CA 1.710 59.777 58.200 -0.221 0.000 1.074 51 S CB -0.138 62.826 63.200 -0.393 0.000 0.962 51 S HN 0.223 nan 8.310 nan 0.000 0.433 52 M N 1.239 120.578 119.600 -0.435 0.000 2.077 52 M HA -0.017 4.463 4.480 0.000 0.000 0.261 52 M C 1.978 178.125 176.300 -0.255 0.000 1.070 52 M CA 1.465 56.538 55.300 -0.378 0.000 1.125 52 M CB -1.477 30.792 32.600 -0.551 0.000 1.339 52 M HN 0.227 nan 8.290 nan 0.000 0.409 53 K N -0.227 120.027 120.400 -0.244 0.000 2.160 53 K HA -0.175 4.145 4.320 0.000 0.000 0.206 53 K C 2.173 178.705 176.600 -0.114 0.000 1.047 53 K CA 1.159 57.356 56.287 -0.150 0.000 0.930 53 K CB -0.212 32.217 32.500 -0.118 0.000 0.720 53 K HN 0.271 nan 8.250 nan 0.000 0.450 54 R N 0.864 121.293 120.500 -0.120 0.000 2.300 54 R HA -0.011 4.329 4.340 0.000 0.000 0.199 54 R C 0.084 176.310 176.300 -0.122 0.000 0.920 54 R CA 0.401 56.444 56.100 -0.094 0.000 1.046 54 R CB 0.243 30.505 30.300 -0.064 0.000 0.984 54 R HN 0.028 nan 8.270 nan 0.000 0.493 55 K N -0.823 119.483 120.400 -0.156 0.000 3.274 55 K HA -0.188 4.132 4.320 0.000 0.000 0.300 55 K C -0.092 176.376 176.600 -0.220 0.000 1.230 55 K CA 0.470 56.658 56.287 -0.164 0.000 0.884 55 K CB -1.613 30.817 32.500 -0.116 0.000 1.242 55 K HN 0.385 nan 8.250 nan 0.000 0.467 56 A N 0.805 123.442 122.820 -0.305 0.000 2.613 56 A HA 0.129 4.449 4.320 0.000 0.000 0.230 56 A C 0.516 177.732 177.584 -0.615 0.000 1.051 56 A CA 0.635 52.359 52.037 -0.520 0.000 0.754 56 A CB 0.128 18.627 19.000 -0.835 0.000 0.979 56 A HN 0.337 nan 8.150 nan 0.000 0.510 57 L N 2.905 123.797 121.223 -0.551 0.000 2.502 57 L HA 0.304 4.644 4.340 0.000 0.000 0.247 57 L C -1.087 175.639 176.870 -0.240 0.000 1.180 57 L CA -0.467 54.175 54.840 -0.331 0.000 0.956 57 L CB -0.098 41.868 42.059 -0.155 0.000 1.282 57 L HN 0.578 nan 8.230 nan 0.000 0.470 58 F N 0.703 120.682 119.950 0.047 0.000 2.410 58 F HA 0.440 4.967 4.527 -0.000 0.000 0.334 58 F C 1.119 176.944 175.800 0.043 0.000 1.134 58 F CA -0.716 57.318 58.000 0.057 0.000 1.227 58 F CB 1.094 40.154 39.000 0.099 0.000 1.194 58 F HN 0.223 nan 8.300 nan 0.000 0.571 59 T N -1.247 113.452 114.554 0.241 0.000 3.011 59 T HA 0.361 4.711 4.350 0.000 0.000 0.303 59 T C -0.892 173.870 174.700 0.103 0.000 0.997 59 T CA -1.051 61.128 62.100 0.133 0.000 1.007 59 T CB 0.481 69.400 68.868 0.085 0.000 1.017 59 T HN 0.958 nan 8.240 nan 0.000 0.443 60 C N 4.131 123.479 119.300 0.081 0.000 2.627 60 C HA 0.711 5.171 4.460 0.000 0.000 0.404 60 C C 2.141 177.150 174.990 0.032 0.000 1.340 60 C CA 0.246 59.292 59.018 0.047 0.000 1.758 60 C CB -1.342 26.422 27.740 0.041 0.000 2.501 60 C HN 1.151 nan 8.230 nan 0.000 0.588 61 A N 5.901 128.734 122.820 0.021 0.000 1.873 61 A HA 0.196 4.516 4.320 0.000 0.000 0.218 61 A C 1.922 179.513 177.584 0.011 0.000 1.193 61 A CA 1.953 53.999 52.037 0.015 0.000 0.629 61 A CB -1.265 17.739 19.000 0.007 0.000 0.826 61 A HN 1.657 nan 8.150 nan 0.000 0.447 62 A N -0.298 122.526 122.820 0.006 0.000 2.141 62 A HA 0.071 4.391 4.320 0.000 0.000 0.311 62 A C 0.767 178.356 177.584 0.009 0.000 1.377 62 A CA 0.654 52.694 52.037 0.005 0.000 0.923 62 A CB -0.293 18.707 19.000 0.000 0.000 1.158 62 A HN 0.496 nan 8.150 nan 0.000 0.520 63 N N 0.216 118.921 118.700 0.008 0.000 2.758 63 N HA 0.246 4.986 4.740 0.000 0.000 0.293 63 N C 0.572 176.090 175.510 0.013 0.000 1.273 63 N CA 0.920 53.976 53.050 0.010 0.000 1.022 63 N CB -0.128 38.363 38.487 0.007 0.000 1.334 63 N HN 1.070 nan 8.380 nan 0.000 0.519 64 G N 1.707 110.518 108.800 0.017 0.000 2.386 64 G HA2 -0.264 3.696 3.960 0.000 0.000 0.295 64 G HA3 -0.264 3.696 3.960 0.000 0.000 0.295 64 G C 0.061 174.972 174.900 0.018 0.000 0.979 64 G CA 0.614 45.728 45.100 0.023 0.000 1.193 64 G HN 0.506 nan 8.290 nan 0.000 0.508 65 D N -1.516 118.892 120.400 0.012 0.000 3.486 65 D HA 0.089 4.729 4.640 0.000 0.000 0.294 65 D C 1.137 177.438 176.300 0.001 0.000 1.593 65 D CA 0.128 54.133 54.000 0.008 0.000 0.776 65 D CB -0.710 40.094 40.800 0.007 0.000 1.353 65 D HN 0.509 nan 8.370 nan 0.000 0.608 66 C N 0.371 119.670 119.300 -0.003 0.000 2.705 66 C HA 0.506 4.966 4.460 0.000 0.000 0.365 66 C C 0.801 175.784 174.990 -0.013 0.000 1.353 66 C CA -0.755 58.256 59.018 -0.012 0.000 2.339 66 C CB 0.124 27.852 27.740 -0.021 0.000 2.576 66 C HN 0.223 nan 8.230 nan 0.000 0.716 67 R N 1.130 121.619 120.500 -0.018 0.000 2.255 67 R HA 0.466 4.806 4.340 0.000 0.000 0.326 67 R C -0.493 175.790 176.300 -0.027 0.000 0.986 67 R CA -0.419 55.669 56.100 -0.019 0.000 0.847 67 R CB 0.652 30.942 30.300 -0.017 0.000 1.111 67 R HN 0.552 nan 8.270 nan 0.000 0.452 68 I N 3.207 123.761 120.570 -0.027 0.000 2.496 68 I HA 0.094 4.264 4.170 0.000 0.000 0.285 68 I C 0.964 177.059 176.117 -0.037 0.000 1.080 68 I CA 0.367 61.644 61.300 -0.038 0.000 1.404 68 I CB 0.596 38.578 38.000 -0.031 0.000 1.403 68 I HN 0.662 nan 8.210 nan 0.000 0.539 69 T N 2.467 116.994 114.554 -0.045 0.000 2.900 69 T HA 0.274 4.624 4.350 0.000 0.000 0.303 69 T C 0.775 175.448 174.700 -0.046 0.000 1.142 69 T CA -0.890 61.186 62.100 -0.040 0.000 1.007 69 T CB 2.468 71.315 68.868 -0.035 0.000 1.156 69 T HN 0.534 nan 8.240 nan 0.000 0.490 70 K N 0.758 121.135 120.400 -0.040 0.000 2.189 70 K HA -0.203 4.117 4.320 0.000 0.000 0.207 70 K C 0.834 177.406 176.600 -0.046 0.000 1.046 70 K CA 2.103 58.365 56.287 -0.041 0.000 0.928 70 K CB -0.484 31.997 32.500 -0.033 0.000 0.720 70 K HN 0.746 nan 8.250 nan 0.000 0.458 71 D N -0.478 119.895 120.400 -0.044 0.000 2.323 71 D HA -0.055 4.585 4.640 0.000 0.000 0.218 71 D C 1.583 177.849 176.300 -0.056 0.000 0.973 71 D CA 0.577 54.549 54.000 -0.046 0.000 0.890 71 D CB -0.015 40.763 40.800 -0.037 0.000 1.011 71 D HN 0.419 nan 8.370 nan 0.000 0.499 72 N N 2.433 121.099 118.700 -0.058 0.000 2.368 72 N HA -0.133 4.607 4.740 0.000 0.000 0.176 72 N C 1.862 177.317 175.510 -0.092 0.000 1.021 72 N CA 0.259 53.269 53.050 -0.067 0.000 0.888 72 N CB -0.158 38.296 38.487 -0.056 0.000 0.995 72 N HN 0.189 nan 8.380 nan 0.000 0.437 73 R N 1.206 121.647 120.500 -0.099 0.000 2.305 73 R HA -0.292 4.048 4.340 0.000 0.000 0.226 73 R C 2.032 178.211 176.300 -0.203 0.000 1.105 73 R CA 2.189 58.206 56.100 -0.139 0.000 0.832 73 R CB -1.290 28.929 30.300 -0.136 0.000 0.982 73 R HN 0.158 nan 8.270 nan 0.000 0.391 74 R N 1.250 121.622 120.500 -0.213 0.000 2.350 74 R HA -0.179 4.161 4.340 0.000 0.000 0.246 74 R C 2.169 178.341 176.300 -0.213 0.000 1.182 74 R CA 1.249 57.199 56.100 -0.251 0.000 1.030 74 R CB -0.298 29.892 30.300 -0.184 0.000 0.861 74 R HN 0.589 nan 8.270 nan 0.000 0.483 75 A N 0.060 122.782 122.820 -0.163 0.000 1.828 75 A HA -0.163 4.157 4.320 0.000 0.000 0.215 75 A C 1.180 178.682 177.584 -0.136 0.000 1.203 75 A CA 1.317 53.280 52.037 -0.123 0.000 0.614 75 A CB -0.485 18.460 19.000 -0.091 0.000 0.844 75 A HN 0.467 nan 8.150 nan 0.000 0.445 76 C N 0.625 119.841 119.300 -0.139 0.000 2.184 76 C HA 0.504 4.964 4.460 0.000 0.000 0.328 76 C C 1.540 176.416 174.990 -0.190 0.000 1.081 76 C CA -0.706 58.237 59.018 -0.125 0.000 1.533 76 C CB -1.269 26.432 27.740 -0.066 0.000 1.905 76 C HN 0.697 nan 8.230 nan 0.000 0.439 77 Q N 3.086 122.695 119.800 -0.318 0.000 2.002 77 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 77 Q C 2.432 178.321 176.000 -0.184 0.000 0.988 77 Q CA 2.056 57.535 55.803 -0.541 0.000 0.843 77 Q CB -0.168 27.857 28.738 -1.188 0.000 0.908 77 Q HN 0.933 nan 8.270 nan 0.000 0.420 78 A N 0.700 123.524 122.820 0.008 0.000 1.929 78 A HA -0.316 4.004 4.320 0.000 0.000 0.221 78 A C 2.384 180.069 177.584 0.169 0.000 1.211 78 A CA 1.963 54.149 52.037 0.249 0.000 0.657 78 A CB -1.367 17.757 19.000 0.207 0.000 0.827 78 A HN 0.572 nan 8.150 nan 0.000 0.462 79 C N -1.875 117.470 119.300 0.074 0.000 2.446 79 C HA -0.008 4.452 4.460 0.000 0.000 0.277 79 C C 2.792 177.833 174.990 0.085 0.000 1.275 79 C CA 1.005 60.061 59.018 0.063 0.000 1.727 79 C CB -1.278 26.474 27.740 0.019 0.000 2.010 79 C HN 0.738 nan 8.230 nan 0.000 0.486 80 R N 0.424 120.964 120.500 0.067 0.000 2.103 80 R HA -0.199 4.141 4.340 0.000 0.000 0.234 80 R C 2.142 178.645 176.300 0.337 0.000 1.132 80 R CA 2.032 58.212 56.100 0.133 0.000 0.925 80 R CB -0.744 29.525 30.300 -0.051 0.000 0.842 80 R HN 0.396 nan 8.270 nan 0.000 0.430 81 L N 1.906 123.453 121.223 0.539 0.000 1.963 81 L HA -0.277 4.063 4.340 0.000 0.000 0.220 81 L C 2.340 179.332 176.870 0.203 0.000 1.076 81 L CA 2.258 57.324 54.840 0.377 0.000 0.772 81 L CB -0.866 41.457 42.059 0.440 0.000 0.892 81 L HN 0.249 nan 8.230 nan 0.000 0.435 82 K N -0.923 119.584 120.400 0.178 0.000 2.113 82 K HA -0.291 4.029 4.320 0.000 0.000 0.208 82 K C 2.344 178.981 176.600 0.062 0.000 1.047 82 K CA 1.854 58.205 56.287 0.106 0.000 0.928 82 K CB -0.132 32.423 32.500 0.092 0.000 0.716 82 K HN 0.247 nan 8.250 nan 0.000 0.446 83 R N 0.748 121.288 120.500 0.067 0.000 2.062 83 R HA -0.047 4.293 4.340 0.000 0.000 0.229 83 R C 2.260 178.552 176.300 -0.013 0.000 1.128 83 R CA 1.831 57.947 56.100 0.027 0.000 0.960 83 R CB -1.029 29.289 30.300 0.030 0.000 0.855 83 R HN 0.292 nan 8.270 nan 0.000 0.432 84 C N -0.584 118.710 119.300 -0.010 0.000 2.367 84 C HA -0.142 4.318 4.460 0.000 0.000 0.276 84 C C 2.639 177.475 174.990 -0.257 0.000 1.195 84 C CA 1.239 60.161 59.018 -0.161 0.000 1.756 84 C CB -1.004 26.613 27.740 -0.205 0.000 2.046 84 C HN 0.402 nan 8.230 nan 0.000 0.453 85 V N 1.067 120.885 119.914 -0.160 0.000 2.324 85 V HA -0.256 3.864 4.120 0.000 0.000 0.250 85 V C 2.122 178.175 176.094 -0.068 0.000 1.060 85 V CA 2.411 64.650 62.300 -0.101 0.000 1.042 85 V CB -0.714 31.121 31.823 0.020 0.000 0.650 85 V HN 0.546 nan 8.190 nan 0.000 0.450 86 D N 0.227 120.603 120.400 -0.040 0.000 2.178 86 D HA -0.081 4.560 4.640 0.000 0.000 0.202 86 D C 1.844 178.121 176.300 -0.038 0.000 0.974 86 D CA 1.541 55.526 54.000 -0.025 0.000 0.841 86 D CB -0.188 40.607 40.800 -0.009 0.000 0.953 86 D HN 0.649 nan 8.370 nan 0.000 0.478 87 I N -2.701 117.832 120.570 -0.061 0.000 3.620 87 I HA 0.222 4.392 4.170 0.000 0.000 0.305 87 I C 1.137 177.215 176.117 -0.066 0.000 1.243 87 I CA 0.601 61.868 61.300 -0.055 0.000 1.196 87 I CB -0.347 37.617 38.000 -0.061 0.000 1.004 87 I HN 0.009 nan 8.210 nan 0.000 0.487 88 G N 1.391 110.143 108.800 -0.080 0.000 2.175 88 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 88 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 88 G C 0.227 175.043 174.900 -0.140 0.000 0.982 88 G CA 0.093 45.148 45.100 -0.077 0.000 0.641 88 G HN 0.457 nan 8.290 nan 0.000 0.527 89 M N 0.301 119.735 119.600 -0.277 0.000 2.260 89 M HA 0.384 4.864 4.480 0.000 0.000 0.348 89 M C 0.581 176.784 176.300 -0.162 0.000 1.342 89 M CA 0.794 55.847 55.300 -0.411 0.000 1.040 89 M CB 0.452 32.398 32.600 -1.090 0.000 1.810 89 M HN 0.246 nan 8.290 nan 0.000 0.453 90 M N 3.138 122.765 119.600 0.044 0.000 2.336 90 M HA 0.218 4.698 4.480 0.000 0.000 0.342 90 M C 1.012 177.618 176.300 0.510 0.000 1.128 90 M CA -0.166 55.305 55.300 0.285 0.000 1.016 90 M CB 1.671 34.450 32.600 0.298 0.000 1.665 90 M HN 0.528 nan 8.290 nan 0.000 0.445 91 K N 0.602 121.234 120.400 0.387 0.000 2.211 91 K HA -0.093 4.227 4.320 0.000 0.000 0.203 91 K C 0.780 177.540 176.600 0.266 0.000 1.050 91 K CA 1.178 57.581 56.287 0.194 0.000 0.945 91 K CB -0.082 32.443 32.500 0.040 0.000 0.732 91 K HN 0.504 nan 8.250 nan 0.000 0.451 92 E N 1.280 121.670 120.200 0.317 0.000 2.136 92 E HA -0.176 4.174 4.350 0.000 0.000 0.202 92 E C 1.474 178.250 176.600 0.293 0.000 1.019 92 E CA 1.554 58.115 56.400 0.268 0.000 0.819 92 E CB -0.556 29.315 29.700 0.285 0.000 0.739 92 E HN 0.470 nan 8.360 nan 0.000 0.458 93 F N -0.184 119.883 119.950 0.194 0.000 2.771 93 F HA 0.079 4.606 4.527 0.000 0.000 0.299 93 F C 0.570 176.541 175.800 0.284 0.000 1.177 93 F CA -0.175 57.946 58.000 0.202 0.000 1.450 93 F CB 0.076 39.209 39.000 0.221 0.000 1.114 93 F HN -0.111 nan 8.300 nan 0.000 0.587 94 I N 2.009 122.852 120.570 0.455 0.000 2.301 94 I HA 0.073 4.243 4.170 0.000 0.000 0.292 94 I C 0.139 176.365 176.117 0.181 0.000 1.046 94 I CA -0.501 61.014 61.300 0.358 0.000 1.282 94 I CB 0.522 38.612 38.000 0.151 0.000 1.409 94 I HN -0.090 nan 8.210 nan 0.000 0.484 95 L N 5.703 127.022 121.223 0.161 0.000 2.605 95 L HA -0.061 4.279 4.340 0.000 0.000 0.296 95 L C 1.309 178.213 176.870 0.057 0.000 1.255 95 L CA 0.389 55.279 54.840 0.084 0.000 0.879 95 L CB -0.013 42.090 42.059 0.073 0.000 1.124 95 L HN 0.699 nan 8.230 nan 0.000 0.507 96 T N -1.756 112.818 114.554 0.033 0.000 2.698 96 T HA 0.046 4.396 4.350 0.000 0.000 0.295 96 T C 0.861 175.571 174.700 0.016 0.000 1.007 96 T CA -0.564 61.547 62.100 0.018 0.000 0.980 96 T CB 0.866 69.739 68.868 0.008 0.000 1.036 96 T HN 0.580 nan 8.240 nan 0.000 0.526 97 D N 0.548 120.952 120.400 0.007 0.000 2.123 97 D HA -0.001 4.639 4.640 0.000 0.000 0.200 97 D C 2.500 178.805 176.300 0.007 0.000 0.976 97 D CA 1.527 55.531 54.000 0.007 0.000 0.831 97 D CB -0.776 40.024 40.800 0.000 0.000 0.974 97 D HN 0.871 nan 8.370 nan 0.000 0.469 98 E N 2.317 122.520 120.200 0.004 0.000 2.012 98 E HA -0.306 4.044 4.350 0.000 0.000 0.211 98 E C 1.850 178.453 176.600 0.005 0.000 1.029 98 E CA 1.873 58.275 56.400 0.003 0.000 0.867 98 E CB -1.352 28.348 29.700 0.001 0.000 0.790 98 E HN 0.455 nan 8.360 nan 0.000 0.482 99 E N -0.437 119.766 120.200 0.006 0.000 2.181 99 E HA -0.270 4.080 4.350 0.000 0.000 0.225 99 E C 2.279 178.884 176.600 0.009 0.000 1.073 99 E CA 2.259 58.662 56.400 0.006 0.000 0.916 99 E CB -0.626 29.079 29.700 0.008 0.000 0.793 99 E HN 0.400 nan 8.360 nan 0.000 0.472 100 V N 0.487 120.410 119.914 0.015 0.000 2.219 100 V HA -0.377 3.743 4.120 0.000 0.000 0.248 100 V C 2.768 178.870 176.094 0.013 0.000 1.053 100 V CA 2.799 65.109 62.300 0.018 0.000 1.009 100 V CB -1.562 30.275 31.823 0.024 0.000 0.636 100 V HN 0.555 nan 8.190 nan 0.000 0.445 101 Q N -0.004 119.803 119.800 0.011 0.000 2.012 101 Q HA -0.376 3.964 4.340 0.000 0.000 0.211 101 Q C 2.259 178.263 176.000 0.007 0.000 1.009 101 Q CA 2.913 58.721 55.803 0.008 0.000 0.866 101 Q CB -0.941 27.801 28.738 0.006 0.000 0.945 101 Q HN 0.686 nan 8.270 nan 0.000 0.414 102 R N -0.153 120.350 120.500 0.005 0.000 2.171 102 R HA -0.194 4.146 4.340 0.000 0.000 0.232 102 R C 2.669 178.971 176.300 0.003 0.000 1.116 102 R CA 2.028 58.129 56.100 0.003 0.000 0.901 102 R CB -0.306 29.994 30.300 0.001 0.000 0.850 102 R HN 0.456 nan 8.270 nan 0.000 0.431 103 K N 0.271 120.673 120.400 0.004 0.000 2.015 103 K HA -0.232 4.088 4.320 0.000 0.000 0.216 103 K C 2.076 178.679 176.600 0.006 0.000 1.052 103 K CA 1.466 57.755 56.287 0.004 0.000 0.937 103 K CB -0.557 31.947 32.500 0.005 0.000 0.719 103 K HN 0.218 nan 8.250 nan 0.000 0.446 104 R N 1.198 121.704 120.500 0.009 0.000 2.140 104 R HA -0.222 4.118 4.340 0.000 0.000 0.250 104 R C 2.224 178.528 176.300 0.007 0.000 1.150 104 R CA 2.117 58.223 56.100 0.010 0.000 0.966 104 R CB -0.052 30.254 30.300 0.012 0.000 0.869 104 R HN 0.403 nan 8.270 nan 0.000 0.445 105 E N -0.196 120.007 120.200 0.006 0.000 2.006 105 E HA -0.230 4.120 4.350 0.000 0.000 0.192 105 E C 2.172 178.774 176.600 0.003 0.000 0.993 105 E CA 1.666 58.069 56.400 0.004 0.000 0.808 105 E CB -0.228 29.474 29.700 0.003 0.000 0.764 105 E HN 0.336 nan 8.360 nan 0.000 0.449 106 M N 0.331 119.932 119.600 0.002 0.000 2.103 106 M HA -0.252 4.228 4.480 0.000 0.000 0.255 106 M C 2.363 178.664 176.300 0.002 0.000 1.074 106 M CA 1.468 56.768 55.300 0.001 0.000 1.090 106 M CB -0.547 32.053 32.600 0.000 0.000 1.325 106 M HN 0.106 nan 8.290 nan 0.000 0.403 107 I N -0.007 120.565 120.570 0.003 0.000 2.142 107 I HA -0.262 3.908 4.170 0.000 0.000 0.240 107 I C 2.242 178.361 176.117 0.004 0.000 1.078 107 I CA 1.204 62.506 61.300 0.003 0.000 1.343 107 I CB -1.014 36.989 38.000 0.005 0.000 1.046 107 I HN 0.236 nan 8.210 nan 0.000 0.405 108 L N 1.365 122.591 121.223 0.005 0.000 2.013 108 L HA -0.246 4.094 4.340 0.000 0.000 0.212 108 L C 2.508 179.380 176.870 0.004 0.000 1.073 108 L CA 2.324 57.167 54.840 0.005 0.000 0.753 108 L CB -1.145 40.918 42.059 0.005 0.000 0.890 108 L HN 0.441 nan 8.230 nan 0.000 0.432 109 K N 0.031 120.433 120.400 0.003 0.000 2.063 109 K HA -0.222 4.098 4.320 0.000 0.000 0.208 109 K C 2.006 178.607 176.600 0.002 0.000 1.048 109 K CA 1.754 58.042 56.287 0.002 0.000 0.928 109 K CB -0.699 31.802 32.500 0.002 0.000 0.713 109 K HN 0.309 nan 8.250 nan 0.000 0.442 110 R N 1.274 121.776 120.500 0.002 0.000 2.849 110 R HA 0.029 4.369 4.340 0.000 0.000 0.238 110 R C 0.765 177.066 176.300 0.002 0.000 1.403 110 R CA 0.297 56.398 56.100 0.002 0.000 1.303 110 R CB -0.139 30.162 30.300 0.001 0.000 1.191 110 R HN 0.565 nan 8.270 nan 0.000 0.533 111 K N -0.351 120.051 120.400 0.003 0.000 2.380 111 K HA -0.002 4.318 4.320 0.000 0.000 0.198 111 K C -0.273 176.329 176.600 0.003 0.000 1.070 111 K CA -0.163 56.126 56.287 0.003 0.000 1.040 111 K CB 0.189 32.691 32.500 0.004 0.000 0.903 111 K HN 0.257 nan 8.250 nan 0.000 0.549 112 E N 2.575 122.776 120.200 0.002 0.000 2.877 112 E HA -0.104 4.246 4.350 0.000 0.000 0.230 112 E C -0.824 175.778 176.600 0.002 0.000 1.126 112 E CA 0.413 56.814 56.400 0.002 0.000 0.946 112 E CB 0.038 29.739 29.700 0.002 0.000 0.965 112 E HN 0.211 nan 8.360 nan 0.000 0.529 113 E N 0.000 120.201 120.200 0.002 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.401 56.400 0.002 0.000 0.976 113 E CB 0.000 29.701 29.700 0.002 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440