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 1cif_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGAHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPXKY IPGTKMASGG LKKEKDRNDL DATA SEQUENCE ITYLKKAAE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.744 174.700 0.073 0.000 1.109 -5 T CA 0.000 62.144 62.100 0.073 0.000 1.349 -5 T CB 0.000 68.935 68.868 0.111 0.000 0.612 -4 E N -0.164 120.102 120.200 0.109 0.000 3.008 -4 E HA 0.378 4.745 4.350 0.028 0.000 0.131 -4 E C -1.663 175.028 176.600 0.151 0.000 0.872 -4 E CA -0.286 56.171 56.400 0.095 0.000 1.451 -4 E CB 0.937 30.686 29.700 0.082 0.000 0.975 -4 E HN 0.456 nan 8.360 nan 0.000 0.404 -3 F N 1.206 121.161 119.950 0.008 0.000 2.561 -3 F HA 0.580 5.121 4.527 0.024 0.000 0.313 -3 F C -1.603 174.193 175.800 -0.005 0.000 1.126 -3 F CA -0.473 57.530 58.000 0.005 0.000 0.918 -3 F CB 1.198 40.202 39.000 0.007 0.000 1.199 -3 F HN -0.354 nan 8.300 nan 0.000 0.444 -2 K N 4.706 124.496 120.400 -1.016 0.000 2.378 -2 K HA 0.746 5.083 4.320 0.028 0.000 0.252 -2 K C -0.475 175.481 176.600 -1.073 0.000 0.931 -2 K CA -0.959 54.836 56.287 -0.820 0.000 0.794 -2 K CB 2.197 34.477 32.500 -0.367 0.000 1.181 -2 K HN 0.843 nan 8.250 nan 0.000 0.425 2 S N 0.216 115.932 115.700 0.027 0.000 2.474 2 S HA 0.589 5.076 4.470 0.028 0.000 0.321 2 S C 1.202 175.845 174.600 0.071 0.000 1.080 2 S CA 0.701 58.922 58.200 0.036 0.000 1.106 2 S CB 1.081 64.293 63.200 0.020 0.000 0.984 2 S HN 1.596 nan 8.310 nan 0.000 0.464 3 A N 5.628 128.500 122.820 0.087 0.000 2.015 3 A HA 0.021 4.358 4.320 0.028 0.000 0.219 3 A C 2.016 179.681 177.584 0.135 0.000 1.163 3 A CA 1.042 53.176 52.037 0.162 0.000 0.646 3 A CB -0.274 18.816 19.000 0.151 0.000 0.806 3 A HN 0.865 nan 8.150 nan 0.000 0.448 4 K N -0.413 120.027 120.400 0.067 0.000 2.057 4 K HA -0.120 4.217 4.320 0.028 0.000 0.206 4 K C 2.095 178.687 176.600 -0.014 0.000 1.050 4 K CA 1.506 57.807 56.287 0.024 0.000 0.935 4 K CB -0.107 32.404 32.500 0.018 0.000 0.715 4 K HN 0.315 nan 8.250 nan 0.000 0.439 5 K N 0.781 121.184 120.400 0.005 0.000 2.097 5 K HA -0.094 4.243 4.320 0.028 0.000 0.206 5 K C 2.023 178.611 176.600 -0.020 0.000 1.049 5 K CA 1.438 57.722 56.287 -0.005 0.000 0.933 5 K CB -0.445 32.063 32.500 0.013 0.000 0.717 5 K HN 0.241 nan 8.250 nan 0.000 0.442 6 G N -0.206 108.597 108.800 0.004 0.000 2.408 6 G HA2 -0.208 3.768 3.960 0.028 0.000 0.217 6 G HA3 -0.208 3.768 3.960 0.028 0.000 0.217 6 G C 1.578 176.285 174.900 -0.322 0.000 1.150 6 G CA 0.781 45.894 45.100 0.022 0.000 0.776 6 G HN 0.402 nan 8.290 nan 0.000 0.542 7 A N 0.838 123.315 122.820 -0.571 0.000 1.908 7 A HA -0.073 4.264 4.320 0.028 0.000 0.218 7 A C 2.636 179.951 177.584 -0.448 0.000 1.181 7 A CA 2.840 54.256 52.037 -1.035 0.000 0.627 7 A CB -1.026 17.684 19.000 -0.483 0.000 0.818 7 A HN 0.569 nan 8.150 nan 0.000 0.445 8 T N -3.180 111.245 114.554 -0.215 0.000 3.043 8 T HA 0.074 4.441 4.350 0.028 0.000 0.263 8 T C 1.661 176.327 174.700 -0.057 0.000 1.094 8 T CA 1.103 63.145 62.100 -0.096 0.000 1.127 8 T CB -0.205 68.628 68.868 -0.058 0.000 0.905 8 T HN 0.103 nan 8.240 nan 0.000 0.490 9 L N -0.072 121.120 121.223 -0.052 0.000 2.109 9 L HA 0.287 4.644 4.340 0.028 0.000 0.207 9 L C 2.087 178.967 176.870 0.017 0.000 1.086 9 L CA 1.198 56.034 54.840 -0.008 0.000 0.760 9 L CB -0.826 41.246 42.059 0.022 0.000 0.910 9 L HN 0.330 nan 8.230 nan 0.000 0.437 10 F N 0.317 120.180 119.950 -0.144 0.000 2.102 10 F HA -0.251 4.292 4.527 0.026 0.000 0.298 10 F C 2.333 178.100 175.800 -0.056 0.000 1.105 10 F CA 1.791 59.737 58.000 -0.090 0.000 1.239 10 F CB -0.138 38.805 39.000 -0.095 0.000 0.991 10 F HN -0.038 nan 8.300 nan 0.000 0.474 11 K N -0.635 119.805 120.400 0.066 0.000 2.032 11 K HA -0.184 4.153 4.320 0.028 0.000 0.209 11 K C 2.033 178.598 176.600 -0.058 0.000 1.048 11 K CA 2.171 58.465 56.287 0.010 0.000 0.927 11 K CB -0.816 31.698 32.500 0.024 0.000 0.712 11 K HN 0.456 nan 8.250 nan 0.000 0.441 12 T N -1.356 113.166 114.554 -0.054 0.000 3.043 12 T HA 0.076 4.443 4.350 0.028 0.000 0.263 12 T C 1.827 176.480 174.700 -0.078 0.000 1.094 12 T CA 0.297 62.364 62.100 -0.056 0.000 1.127 12 T CB 0.214 69.061 68.868 -0.036 0.000 0.905 12 T HN 0.015 nan 8.240 nan 0.000 0.490 13 R N -0.459 119.976 120.500 -0.109 0.000 2.257 13 R HA 0.340 4.697 4.340 0.028 0.000 0.195 13 R C 1.597 177.785 176.300 -0.186 0.000 0.921 13 R CA 0.740 56.770 56.100 -0.116 0.000 1.069 13 R CB -0.017 30.239 30.300 -0.075 0.000 1.115 13 R HN 0.471 nan 8.270 nan 0.000 0.571 14 C N -0.212 118.860 119.300 -0.380 0.000 3.545 14 C HA 0.238 4.715 4.460 0.028 0.000 0.368 14 C C 2.071 176.679 174.990 -0.636 0.000 1.400 14 C CA -0.577 58.126 59.018 -0.524 0.000 1.848 14 C CB -0.531 26.706 27.740 -0.838 0.000 2.576 14 C HN 0.226 nan 8.230 nan 0.000 0.683 15 L N 2.120 122.970 121.223 -0.622 0.000 2.131 15 L HA -0.142 4.215 4.340 0.028 0.000 0.210 15 L C 2.656 179.449 176.870 -0.128 0.000 1.092 15 L CA 1.966 56.620 54.840 -0.309 0.000 0.759 15 L CB -0.826 41.172 42.059 -0.102 0.000 0.903 15 L HN 0.478 nan 8.230 nan 0.000 0.435 16 Q N -1.055 118.667 119.800 -0.130 0.000 2.096 16 Q HA -0.263 4.093 4.340 0.028 0.000 0.208 16 Q C 1.652 177.603 176.000 -0.081 0.000 0.993 16 Q CA 2.596 58.350 55.803 -0.081 0.000 0.862 16 Q CB -0.176 28.516 28.738 -0.077 0.000 0.915 16 Q HN 0.670 nan 8.270 nan 0.000 0.416 17 C N -0.052 119.178 119.300 -0.117 0.000 3.183 17 C HA 0.403 4.880 4.460 0.028 0.000 0.285 17 C C 0.131 174.959 174.990 -0.270 0.000 1.313 17 C CA -0.688 58.217 59.018 -0.189 0.000 1.711 17 C CB -0.595 26.987 27.740 -0.262 0.000 2.135 17 C HN 0.420 nan 8.230 nan 0.000 0.651 18 H N 0.044 119.079 119.070 -0.059 0.000 2.961 18 H HA 0.426 4.999 4.556 0.028 0.000 0.371 18 H C -0.522 174.923 175.328 0.194 0.000 1.190 18 H CA 0.137 56.212 56.048 0.045 0.000 1.138 18 H CB 2.035 31.841 29.762 0.074 0.000 1.816 18 H HN 0.203 nan 8.280 nan 0.000 0.551 19 T N -1.638 113.135 114.554 0.364 0.000 2.940 19 T HA 0.475 4.841 4.350 0.028 0.000 0.288 19 T C 0.815 175.687 174.700 0.287 0.000 1.033 19 T CA -0.601 61.690 62.100 0.317 0.000 1.033 19 T CB 1.407 70.377 68.868 0.170 0.000 1.079 19 T HN 0.324 nan 8.240 nan 0.000 0.496 20 V N -1.680 118.336 119.914 0.170 0.000 3.562 20 V HA 0.256 4.393 4.120 0.028 0.000 0.270 20 V C 0.914 177.103 176.094 0.158 0.000 1.418 20 V CA -0.350 61.983 62.300 0.055 0.000 1.033 20 V CB -0.629 31.060 31.823 -0.222 0.000 0.820 20 V HN 0.988 nan 8.190 nan 0.000 0.441 21 E N 3.319 123.592 120.200 0.122 0.000 2.384 21 E HA 0.040 4.407 4.350 0.028 0.000 0.266 21 E C -0.015 176.530 176.600 -0.092 0.000 1.012 21 E CA -0.452 55.991 56.400 0.072 0.000 0.901 21 E CB 1.009 30.720 29.700 0.018 0.000 0.967 21 E HN 0.697 nan 8.360 nan 0.000 0.435 22 K N 1.424 121.499 120.400 -0.542 0.000 2.451 22 K HA 0.230 4.567 4.320 0.028 0.000 0.280 22 K C 0.776 177.210 176.600 -0.275 0.000 1.020 22 K CA 0.398 56.248 56.287 -0.729 0.000 1.008 22 K CB 0.323 32.181 32.500 -1.069 0.000 0.917 22 K HN 0.763 nan 8.250 nan 0.000 0.478 23 G N 1.822 110.522 108.800 -0.167 0.000 2.157 23 G HA2 -0.213 3.764 3.960 0.028 0.000 0.248 23 G HA3 -0.213 3.764 3.960 0.028 0.000 0.248 23 G C 0.326 175.179 174.900 -0.078 0.000 0.979 23 G CA -0.238 44.800 45.100 -0.104 0.000 0.650 23 G HN 1.044 nan 8.290 nan 0.000 0.529 24 G N 0.531 109.289 108.800 -0.069 0.000 2.420 24 G HA2 0.717 4.694 3.960 0.028 0.000 0.284 24 G HA3 0.717 4.694 3.960 0.028 0.000 0.284 24 G C -1.799 173.053 174.900 -0.079 0.000 1.177 24 G CA -0.573 44.508 45.100 -0.033 0.000 0.841 24 G HN 0.297 nan 8.290 nan 0.000 0.527 25 P HA 0.264 nan 4.420 nan 0.000 0.283 25 P C -0.725 176.525 177.300 -0.082 0.000 1.271 25 P CA -0.637 62.379 63.100 -0.140 0.000 0.841 25 P CB 1.418 33.081 31.700 -0.062 0.000 1.122 26 H N 0.823 119.918 119.070 0.042 0.000 2.707 26 H HA 0.268 4.841 4.556 0.028 0.000 0.359 26 H C 0.857 176.209 175.328 0.040 0.000 1.113 26 H CA 0.377 56.448 56.048 0.039 0.000 1.422 26 H CB 0.846 30.694 29.762 0.143 0.000 1.443 26 H HN 0.389 nan 8.280 nan 0.000 0.591 27 K N 0.750 121.235 120.400 0.141 0.000 2.221 27 K HA 0.225 4.562 4.320 0.028 0.000 0.294 27 K C 1.635 178.278 176.600 0.072 0.000 0.960 27 K CA -0.653 55.674 56.287 0.067 0.000 1.024 27 K CB 0.174 32.683 32.500 0.015 0.000 3.406 27 K HN 0.085 nan 8.250 nan 0.000 1.152 28 V N 1.587 121.497 119.914 -0.008 0.000 2.332 28 V HA -0.145 3.991 4.120 0.028 0.000 0.248 28 V C 1.234 177.334 176.094 0.009 0.000 1.055 28 V CA 2.015 64.314 62.300 -0.001 0.000 1.038 28 V CB -0.588 31.202 31.823 -0.055 0.000 0.651 28 V HN 0.697 nan 8.190 nan 0.000 0.450 29 G N -0.279 108.355 108.800 -0.276 0.000 2.461 29 G HA2 0.574 4.551 3.960 0.028 0.000 0.329 29 G HA3 0.574 4.551 3.960 0.028 0.000 0.329 29 G C -2.966 171.584 174.900 -0.583 0.000 1.170 29 G CA -1.228 43.502 45.100 -0.617 0.000 0.935 29 G HN 0.197 nan 8.290 nan 0.000 0.492 30 P HA 0.084 nan 4.420 nan 0.000 0.277 30 P C -0.146 177.212 177.300 0.097 0.000 1.240 30 P CA -0.784 61.908 63.100 -0.680 0.000 0.798 30 P CB 0.741 31.818 31.700 -1.039 0.000 0.979 31 N N 2.015 120.976 118.700 0.435 0.000 2.458 31 N HA -0.005 4.752 4.740 0.028 0.000 0.258 31 N C 0.394 176.011 175.510 0.177 0.000 1.219 31 N CA 0.121 53.324 53.050 0.254 0.000 0.902 31 N CB 0.299 38.869 38.487 0.138 0.000 1.076 31 N HN 0.344 nan 8.380 nan 0.000 0.455 32 L N 2.188 123.483 121.223 0.120 0.000 2.607 32 L HA 0.086 4.443 4.340 0.028 0.000 0.228 32 L C 0.648 177.500 176.870 -0.031 0.000 1.123 32 L CA -0.320 54.506 54.840 -0.023 0.000 0.890 32 L CB -0.619 41.358 42.059 -0.137 0.000 1.103 32 L HN 0.621 nan 8.230 nan 0.000 0.468 33 H N 0.573 119.626 119.070 -0.028 0.000 3.034 33 H HA 0.171 4.745 4.556 0.029 0.000 0.324 33 H C 1.266 176.583 175.328 -0.018 0.000 1.015 33 H CA 1.172 57.201 56.048 -0.032 0.000 1.429 33 H CB 0.588 30.340 29.762 -0.017 0.000 1.429 33 H HN 0.278 nan 8.280 nan 0.000 0.585 34 G N 4.144 112.845 108.800 -0.165 0.000 2.160 34 G HA2 -0.342 3.635 3.960 0.028 0.000 0.251 34 G HA3 -0.342 3.635 3.960 0.028 0.000 0.251 34 G C 1.087 175.963 174.900 -0.040 0.000 1.008 34 G CA 0.538 45.616 45.100 -0.036 0.000 0.724 34 G HN 0.667 nan 8.290 nan 0.000 0.514 35 I N -0.349 120.126 120.570 -0.159 0.000 2.394 35 I HA 0.237 4.424 4.170 0.028 0.000 0.251 35 I C 1.148 177.081 176.117 -0.307 0.000 1.136 35 I CA 0.349 61.465 61.300 -0.306 0.000 1.425 35 I CB -0.155 37.464 38.000 -0.635 0.000 1.079 35 I HN 0.178 nan 8.210 nan 0.000 0.425 36 F N 1.262 121.170 119.950 -0.070 0.000 2.504 36 F HA 0.431 4.973 4.527 0.024 0.000 0.369 36 F C 1.601 177.396 175.800 -0.007 0.000 1.082 36 F CA 0.578 58.561 58.000 -0.029 0.000 1.216 36 F CB 0.380 39.325 39.000 -0.092 0.000 1.108 36 F HN 0.183 nan 8.300 nan 0.000 0.554 37 G N 1.527 110.426 108.800 0.164 0.000 2.195 37 G HA2 -0.140 3.837 3.960 0.028 0.000 0.246 37 G HA3 -0.140 3.837 3.960 0.028 0.000 0.246 37 G C 0.208 175.091 174.900 -0.027 0.000 0.984 37 G CA -0.178 44.947 45.100 0.042 0.000 0.633 37 G HN 1.030 nan 8.290 nan 0.000 0.525 38 A N -0.202 122.643 122.820 0.043 0.000 2.271 38 A HA 0.775 5.112 4.320 0.028 0.000 0.288 38 A C 0.036 177.594 177.584 -0.043 0.000 1.094 38 A CA -0.147 51.924 52.037 0.058 0.000 0.828 38 A CB 0.417 19.500 19.000 0.138 0.000 1.091 38 A HN 0.609 nan 8.150 nan 0.000 0.493 39 H N 0.077 119.129 119.070 -0.031 0.000 2.502 39 H HA 0.475 5.047 4.556 0.026 0.000 0.338 39 H C 0.668 175.903 175.328 -0.155 0.000 1.155 39 H CA 0.162 56.089 56.048 -0.201 0.000 1.237 39 H CB 1.179 30.825 29.762 -0.194 0.000 1.534 39 H HN 0.724 nan 8.280 nan 0.000 0.523 40 S N 0.879 116.451 115.700 -0.214 0.000 2.563 40 S HA 0.245 4.732 4.470 0.028 0.000 0.284 40 S C 1.276 175.730 174.600 -0.243 0.000 1.331 40 S CA -0.078 58.084 58.200 -0.063 0.000 1.047 40 S CB 0.114 63.196 63.200 -0.197 0.000 0.859 40 S HN 1.304 nan 8.310 nan 0.000 0.514 41 G N 1.575 109.999 108.800 -0.628 0.000 2.246 41 G HA2 -0.200 3.777 3.960 0.028 0.000 0.273 41 G HA3 -0.200 3.777 3.960 0.028 0.000 0.273 41 G C 0.253 174.779 174.900 -0.623 0.000 1.055 41 G CA 0.359 44.599 45.100 -1.433 0.000 0.851 41 G HN 0.751 nan 8.290 nan 0.000 0.500 42 Q N -1.348 118.350 119.800 -0.170 0.000 2.149 42 Q HA 0.451 4.807 4.340 0.028 0.000 0.221 42 Q C 1.089 177.233 176.000 0.241 0.000 0.807 42 Q CA 0.454 56.311 55.803 0.090 0.000 1.000 42 Q CB 1.285 30.057 28.738 0.057 0.000 1.157 42 Q HN 0.951 nan 8.270 nan 0.000 0.487 43 A N 2.496 125.569 122.820 0.422 0.000 2.450 43 A HA 0.190 4.527 4.320 0.028 0.000 0.255 43 A C 0.422 178.191 177.584 0.309 0.000 1.096 43 A CA -0.247 51.986 52.037 0.327 0.000 0.778 43 A CB 0.067 19.203 19.000 0.226 0.000 1.031 43 A HN 0.244 nan 8.150 nan 0.000 0.494 44 E N 1.942 122.300 120.200 0.263 0.000 2.331 44 E HA 0.478 4.845 4.350 0.028 0.000 0.272 44 E C 0.713 177.490 176.600 0.295 0.000 1.036 44 E CA -0.199 56.336 56.400 0.226 0.000 0.864 44 E CB 0.687 30.482 29.700 0.157 0.000 1.035 44 E HN 1.518 nan 8.360 nan 0.000 0.408 45 G N 1.752 110.679 108.800 0.211 0.000 2.175 45 G HA2 -0.311 3.665 3.960 0.028 0.000 0.244 45 G HA3 -0.311 3.665 3.960 0.028 0.000 0.244 45 G C -0.582 174.428 174.900 0.183 0.000 0.982 45 G CA 0.342 45.568 45.100 0.210 0.000 0.641 45 G HN 0.640 nan 8.290 nan 0.000 0.527 46 Y N 0.931 121.167 120.300 -0.106 0.000 2.468 46 Y HA 0.684 5.250 4.550 0.028 0.000 0.342 46 Y C 0.280 176.017 175.900 -0.272 0.000 1.021 46 Y CA -0.544 57.337 58.100 -0.366 0.000 1.079 46 Y CB 2.277 40.172 38.460 -0.941 0.000 1.226 46 Y HN 0.161 nan 8.280 nan 0.000 0.460 47 S N 5.795 120.897 115.700 -0.996 0.000 3.170 47 S HA 0.325 4.812 4.470 0.028 0.000 0.257 47 S C -1.234 173.041 174.600 -0.542 0.000 1.284 47 S CA -0.348 57.490 58.200 -0.604 0.000 0.973 47 S CB -1.035 61.897 63.200 -0.447 0.000 1.330 47 S HN 0.540 nan 8.310 nan 0.000 0.493 48 Y N 2.542 122.794 120.300 -0.080 0.000 2.336 48 Y HA 0.214 4.781 4.550 0.029 0.000 0.331 48 Y C 1.775 177.704 175.900 0.048 0.000 1.211 48 Y CA -0.250 57.928 58.100 0.130 0.000 1.346 48 Y CB 0.483 39.050 38.460 0.178 0.000 1.271 48 Y HN 0.539 nan 8.280 nan 0.000 0.538 49 T N -2.065 112.643 114.554 0.257 0.000 2.701 49 T HA 0.015 4.382 4.350 0.028 0.000 0.303 49 T C 0.643 175.415 174.700 0.121 0.000 1.030 49 T CA -0.492 61.694 62.100 0.143 0.000 1.010 49 T CB 0.627 69.573 68.868 0.129 0.000 1.007 49 T HN 0.575 nan 8.240 nan 0.000 0.532 50 D N 0.446 120.889 120.400 0.071 0.000 2.149 50 D HA 0.059 4.716 4.640 0.028 0.000 0.201 50 D C 2.405 178.725 176.300 0.032 0.000 0.972 50 D CA 1.431 55.456 54.000 0.042 0.000 0.835 50 D CB -0.882 39.932 40.800 0.023 0.000 0.966 50 D HN 0.714 nan 8.370 nan 0.000 0.476 51 A N 1.529 124.377 122.820 0.045 0.000 1.873 51 A HA -0.286 4.051 4.320 0.028 0.000 0.218 51 A C 2.035 179.634 177.584 0.024 0.000 1.193 51 A CA 1.920 53.978 52.037 0.035 0.000 0.629 51 A CB -0.841 18.195 19.000 0.061 0.000 0.826 51 A HN 0.242 nan 8.150 nan 0.000 0.447 52 N N 0.554 119.295 118.700 0.068 0.000 2.000 52 N HA -0.187 4.570 4.740 0.028 0.000 0.198 52 N C 1.773 177.247 175.510 -0.060 0.000 1.057 52 N CA 2.349 55.431 53.050 0.053 0.000 0.858 52 N CB -0.403 38.178 38.487 0.157 0.000 1.057 52 N HN 0.516 nan 8.380 nan 0.000 0.423 53 I N 0.825 121.348 120.570 -0.078 0.000 2.315 53 I HA -0.246 3.940 4.170 0.028 0.000 0.251 53 I C 2.011 178.064 176.117 -0.107 0.000 1.125 53 I CA 1.199 62.421 61.300 -0.130 0.000 1.392 53 I CB -0.406 37.546 38.000 -0.080 0.000 1.065 53 I HN 0.224 nan 8.210 nan 0.000 0.424 54 K N 0.680 121.035 120.400 -0.076 0.000 2.418 54 K HA -0.103 4.233 4.320 0.028 0.000 0.195 54 K C 1.981 178.522 176.600 -0.099 0.000 1.035 54 K CA 0.358 56.599 56.287 -0.077 0.000 1.003 54 K CB 0.101 32.570 32.500 -0.051 0.000 0.793 54 K HN 0.098 nan 8.250 nan 0.000 0.494 55 K N 1.549 121.880 120.400 -0.116 0.000 2.103 55 K HA -0.095 4.241 4.320 0.028 0.000 0.204 55 K C 0.583 177.077 176.600 -0.177 0.000 1.052 55 K CA 0.834 57.027 56.287 -0.157 0.000 0.945 55 K CB -0.082 32.310 32.500 -0.181 0.000 0.722 55 K HN 0.116 nan 8.250 nan 0.000 0.443 56 N N 0.108 118.699 118.700 -0.181 0.000 2.727 56 N HA -0.165 4.591 4.740 0.028 0.000 0.249 56 N C -1.261 174.153 175.510 -0.160 0.000 1.048 56 N CA 0.130 53.076 53.050 -0.173 0.000 0.714 56 N CB -0.715 37.673 38.487 -0.166 0.000 0.959 56 N HN -0.032 nan 8.380 nan 0.000 0.544 57 V N 1.766 121.475 119.914 -0.341 0.000 2.599 57 V HA -0.013 4.123 4.120 0.028 0.000 0.300 57 V C 0.912 176.619 176.094 -0.645 0.000 1.034 57 V CA 0.210 62.174 62.300 -0.560 0.000 1.115 57 V CB 1.238 32.430 31.823 -1.051 0.000 0.934 57 V HN 0.244 nan 8.190 nan 0.000 0.485 58 L N 6.757 127.694 121.223 -0.477 0.000 2.260 58 L HA 0.387 4.743 4.340 0.028 0.000 0.289 58 L C -0.514 176.115 176.870 -0.400 0.000 1.057 58 L CA -0.186 54.328 54.840 -0.544 0.000 0.811 58 L CB 0.699 42.461 42.059 -0.495 0.000 1.184 58 L HN 0.751 nan 8.230 nan 0.000 0.429 59 W N 5.777 126.960 121.300 -0.195 0.000 2.585 59 W HA 0.182 4.860 4.660 0.030 0.000 0.337 59 W C 0.353 176.854 176.519 -0.031 0.000 1.226 59 W CA -0.706 56.529 57.345 -0.183 0.000 1.463 59 W CB 0.497 29.750 29.460 -0.345 0.000 1.458 59 W HN 0.586 nan 8.180 nan 0.000 0.458 60 D N -0.247 120.339 120.400 0.310 0.000 2.497 60 D HA 0.191 4.848 4.640 0.028 0.000 0.243 60 D C 0.788 177.262 176.300 0.289 0.000 1.039 60 D CA -0.744 53.420 54.000 0.272 0.000 1.052 60 D CB 0.814 41.673 40.800 0.098 0.000 1.344 60 D HN 0.480 nan 8.370 nan 0.000 0.553 61 E N -0.202 120.007 120.200 0.016 0.000 2.268 61 E HA -0.137 4.230 4.350 0.028 0.000 0.195 61 E C 0.899 177.363 176.600 -0.226 0.000 0.995 61 E CA 0.670 56.895 56.400 -0.291 0.000 0.836 61 E CB -0.318 28.827 29.700 -0.926 0.000 0.763 61 E HN 0.262 nan 8.360 nan 0.000 0.491 62 N N 0.967 119.634 118.700 -0.054 0.000 2.173 62 N HA -0.080 4.677 4.740 0.028 0.000 0.184 62 N C 1.492 177.033 175.510 0.051 0.000 1.025 62 N CA 0.824 53.891 53.050 0.029 0.000 0.852 62 N CB -0.409 38.113 38.487 0.057 0.000 0.998 62 N HN 0.219 nan 8.380 nan 0.000 0.427 63 N N 0.680 119.427 118.700 0.077 0.000 2.084 63 N HA -0.142 4.614 4.740 0.028 0.000 0.190 63 N C 1.679 177.247 175.510 0.097 0.000 1.030 63 N CA 0.978 54.072 53.050 0.073 0.000 0.849 63 N CB -0.107 38.442 38.487 0.103 0.000 1.012 63 N HN 0.111 nan 8.380 nan 0.000 0.423 64 M N 0.855 120.589 119.600 0.224 0.000 2.195 64 M HA -0.128 4.369 4.480 0.028 0.000 0.260 64 M C 2.185 178.551 176.300 0.109 0.000 1.066 64 M CA 1.312 56.730 55.300 0.196 0.000 1.089 64 M CB -0.416 32.280 32.600 0.159 0.000 1.377 64 M HN -0.017 nan 8.290 nan 0.000 0.411 65 S N -0.773 114.962 115.700 0.059 0.000 2.362 65 S HA -0.103 4.384 4.470 0.028 0.000 0.221 65 S C 1.858 176.464 174.600 0.010 0.000 1.032 65 S CA 1.455 59.686 58.200 0.051 0.000 0.973 65 S CB -0.275 62.980 63.200 0.091 0.000 0.849 65 S HN 0.613 nan 8.310 nan 0.000 0.465 66 E N -0.279 119.898 120.200 -0.039 0.000 2.077 66 E HA -0.129 4.238 4.350 0.028 0.000 0.193 66 E C 1.785 178.279 176.600 -0.176 0.000 0.989 66 E CA 1.465 57.810 56.400 -0.092 0.000 0.800 66 E CB -0.396 29.223 29.700 -0.135 0.000 0.746 66 E HN 0.699 nan 8.360 nan 0.000 0.452 67 Y N 0.859 120.877 120.300 -0.471 0.000 2.070 67 Y HA -0.211 4.353 4.550 0.023 0.000 0.280 67 Y C 1.733 177.585 175.900 -0.079 0.000 1.148 67 Y CA 1.629 59.512 58.100 -0.361 0.000 1.125 67 Y CB -0.425 37.949 38.460 -0.143 0.000 0.975 67 Y HN 0.015 nan 8.280 nan 0.000 0.492 68 L N -0.318 120.822 121.223 -0.139 0.000 2.450 68 L HA -0.208 4.149 4.340 0.028 0.000 0.224 68 L C 2.041 178.834 176.870 -0.130 0.000 1.149 68 L CA 1.402 56.133 54.840 -0.182 0.000 0.816 68 L CB -0.685 41.346 42.059 -0.047 0.000 0.932 68 L HN 0.333 nan 8.230 nan 0.000 0.449 69 T N -1.057 113.445 114.554 -0.087 0.000 2.770 69 T HA -0.091 4.275 4.350 0.028 0.000 0.263 69 T C 1.028 175.702 174.700 -0.044 0.000 1.039 69 T CA 0.998 63.075 62.100 -0.039 0.000 1.142 69 T CB -0.011 68.856 68.868 -0.002 0.000 0.868 69 T HN 0.166 nan 8.240 nan 0.000 0.435 70 N N 0.873 119.538 118.700 -0.058 0.000 3.151 70 N HA 0.184 4.941 4.740 0.028 0.000 0.219 70 N C -3.191 172.302 175.510 -0.029 0.000 1.434 70 N CA -0.880 52.149 53.050 -0.034 0.000 0.767 70 N CB 1.514 40.014 38.487 0.022 0.000 1.564 70 N HN 0.010 nan 8.380 nan 0.000 0.612 74 Y N 1.391 121.759 120.300 0.114 0.000 2.220 74 Y HA 0.364 4.922 4.550 0.012 0.000 0.291 74 Y C 0.188 176.187 175.900 0.166 0.000 1.129 74 Y CA 1.508 59.708 58.100 0.166 0.000 1.161 74 Y CB 0.551 39.187 38.460 0.295 0.000 0.997 74 Y HN 0.026 nan 8.280 nan 0.000 0.522 75 I N 2.154 122.880 120.570 0.260 0.000 2.595 75 I HA 0.292 4.479 4.170 0.028 0.000 0.275 75 I C -2.698 173.497 176.117 0.129 0.000 1.092 75 I CA -2.130 59.260 61.300 0.149 0.000 1.145 75 I CB 1.217 39.358 38.000 0.234 0.000 1.276 75 I HN -0.098 nan 8.210 nan 0.000 0.497 76 P HA 0.166 nan 4.420 nan 0.000 0.266 76 P C 1.036 178.369 177.300 0.056 0.000 1.215 76 P CA 0.639 63.772 63.100 0.055 0.000 0.763 76 P CB 0.811 32.529 31.700 0.029 0.000 0.806 77 G N 1.561 110.402 108.800 0.067 0.000 2.179 77 G HA2 -0.230 3.746 3.960 0.028 0.000 0.220 77 G HA3 -0.230 3.746 3.960 0.028 0.000 0.220 77 G C 0.505 175.460 174.900 0.092 0.000 0.990 77 G CA 0.056 45.195 45.100 0.065 0.000 0.646 77 G HN 0.751 nan 8.290 nan 0.000 0.517 78 T N 0.750 115.379 114.554 0.126 0.000 2.939 78 T HA 0.334 4.701 4.350 0.028 0.000 0.319 78 T C 1.679 176.465 174.700 0.143 0.000 1.082 78 T CA 1.279 63.482 62.100 0.172 0.000 1.133 78 T CB 0.491 69.514 68.868 0.258 0.000 1.019 78 T HN 0.634 nan 8.240 nan 0.000 0.548 79 K N 4.645 125.136 120.400 0.152 0.000 2.404 79 K HA 0.144 4.481 4.320 0.028 0.000 0.194 79 K C 0.900 177.568 176.600 0.114 0.000 1.023 79 K CA -0.181 56.174 56.287 0.114 0.000 1.094 79 K CB 0.005 32.563 32.500 0.098 0.000 0.841 79 K HN 0.655 nan 8.250 nan 0.000 0.523 80 M N 2.234 121.923 119.600 0.150 0.000 2.251 80 M HA 0.137 4.634 4.480 0.028 0.000 0.346 80 M C -0.550 175.795 176.300 0.075 0.000 1.499 80 M CA 0.072 55.449 55.300 0.129 0.000 1.128 80 M CB 0.812 33.535 32.600 0.205 0.000 1.809 80 M HN 0.214 nan 8.290 nan 0.000 0.464 81 A N 4.829 127.676 122.820 0.045 0.000 3.016 81 A HA 0.468 4.804 4.320 0.028 0.000 0.303 81 A C -0.225 177.362 177.584 0.004 0.000 1.507 81 A CA -0.298 51.752 52.037 0.022 0.000 1.196 81 A CB -0.102 18.908 19.000 0.016 0.000 1.169 81 A HN 0.774 nan 8.150 nan 0.000 0.544 82 S N 0.479 116.176 115.700 -0.005 0.000 2.547 82 S HA 0.565 5.052 4.470 0.028 0.000 0.281 82 S C 1.111 175.689 174.600 -0.036 0.000 1.118 82 S CA 0.174 58.359 58.200 -0.026 0.000 0.947 82 S CB 1.404 64.583 63.200 -0.035 0.000 1.053 82 S HN 0.792 nan 8.310 nan 0.000 0.482 83 G N 2.056 110.837 108.800 -0.031 0.000 2.464 83 G HA2 0.479 4.456 3.960 0.028 0.000 0.217 83 G HA3 0.479 4.456 3.960 0.028 0.000 0.217 83 G C 0.887 175.763 174.900 -0.039 0.000 1.138 83 G CA 0.364 45.448 45.100 -0.027 0.000 0.793 83 G HN 1.626 nan 8.290 nan 0.000 0.539 84 G N -1.472 107.297 108.800 -0.052 0.000 2.357 84 G HA2 0.145 4.121 3.960 0.028 0.000 0.643 84 G HA3 0.145 4.121 3.960 0.028 0.000 0.643 84 G C -1.409 173.468 174.900 -0.038 0.000 1.358 84 G CA -0.892 44.172 45.100 -0.060 0.000 0.986 84 G HN 0.486 nan 8.290 nan 0.000 0.620 85 L N 1.242 122.445 121.223 -0.033 0.000 2.353 85 L HA 0.401 4.757 4.340 0.028 0.000 0.270 85 L C 1.106 177.975 176.870 -0.002 0.000 1.003 85 L CA -1.078 53.755 54.840 -0.011 0.000 0.862 85 L CB 1.534 43.591 42.059 -0.003 0.000 1.221 85 L HN 0.559 nan 8.230 nan 0.000 0.430 86 K N 1.443 121.843 120.400 0.001 0.000 2.228 86 K HA 0.059 4.396 4.320 0.028 0.000 0.202 86 K C 0.243 176.851 176.600 0.013 0.000 1.051 86 K CA 0.663 56.954 56.287 0.006 0.000 0.960 86 K CB -0.007 32.496 32.500 0.005 0.000 0.743 86 K HN 0.340 nan 8.250 nan 0.000 0.458 87 K N 1.708 122.117 120.400 0.014 0.000 2.258 87 K HA 0.068 4.405 4.320 0.028 0.000 0.284 87 K C 1.032 177.648 176.600 0.027 0.000 1.051 87 K CA -0.110 56.188 56.287 0.017 0.000 0.923 87 K CB 1.486 33.993 32.500 0.013 0.000 1.046 87 K HN 0.035 nan 8.250 nan 0.000 0.474 88 E N 3.412 123.629 120.200 0.029 0.000 2.153 88 E HA -0.276 4.090 4.350 0.028 0.000 0.194 88 E C 1.131 177.757 176.600 0.043 0.000 0.988 88 E CA 1.681 58.106 56.400 0.043 0.000 0.811 88 E CB 0.266 29.989 29.700 0.037 0.000 0.746 88 E HN 0.528 nan 8.360 nan 0.000 0.466 89 K N 0.655 121.070 120.400 0.025 0.000 2.097 89 K HA -0.165 4.172 4.320 0.028 0.000 0.206 89 K C 1.641 178.261 176.600 0.034 0.000 1.049 89 K CA 1.918 58.215 56.287 0.017 0.000 0.933 89 K CB -0.147 32.355 32.500 0.004 0.000 0.717 89 K HN 0.029 nan 8.250 nan 0.000 0.442 90 D N 0.882 121.304 120.400 0.037 0.000 2.117 90 D HA -0.077 4.579 4.640 0.028 0.000 0.198 90 D C 2.050 178.394 176.300 0.073 0.000 0.982 90 D CA 1.059 55.086 54.000 0.045 0.000 0.828 90 D CB -0.103 40.716 40.800 0.030 0.000 0.967 90 D HN 0.296 nan 8.370 nan 0.000 0.464 91 R N 0.600 121.149 120.500 0.082 0.000 2.092 91 R HA -0.049 4.307 4.340 0.028 0.000 0.231 91 R C 1.938 178.351 176.300 0.190 0.000 1.119 91 R CA 0.753 56.923 56.100 0.116 0.000 0.970 91 R CB -0.219 30.144 30.300 0.105 0.000 0.864 91 R HN 0.170 nan 8.270 nan 0.000 0.440 92 N N 1.077 119.883 118.700 0.176 0.000 2.058 92 N HA -0.156 4.600 4.740 0.028 0.000 0.191 92 N C 1.327 176.961 175.510 0.207 0.000 1.037 92 N CA 1.438 54.618 53.050 0.216 0.000 0.848 92 N CB -0.534 37.959 38.487 0.009 0.000 1.021 92 N HN 0.164 nan 8.380 nan 0.000 0.422 93 D N 0.816 121.288 120.400 0.119 0.000 2.104 93 D HA -0.137 4.519 4.640 0.028 0.000 0.194 93 D C 2.133 178.533 176.300 0.166 0.000 0.994 93 D CA 0.561 54.629 54.000 0.113 0.000 0.830 93 D CB -0.488 40.353 40.800 0.069 0.000 0.959 93 D HN 0.129 nan 8.370 nan 0.000 0.452 94 L N 0.817 122.139 121.223 0.165 0.000 2.017 94 L HA -0.113 4.244 4.340 0.028 0.000 0.208 94 L C 2.256 179.262 176.870 0.226 0.000 1.073 94 L CA 1.327 56.290 54.840 0.206 0.000 0.745 94 L CB -0.343 41.821 42.059 0.175 0.000 0.894 94 L HN -0.003 nan 8.230 nan 0.000 0.432 95 I N -1.060 119.624 120.570 0.191 0.000 2.361 95 I HA -0.288 3.898 4.170 0.028 0.000 0.251 95 I C 2.148 178.293 176.117 0.046 0.000 1.133 95 I CA 1.485 62.842 61.300 0.096 0.000 1.413 95 I CB -0.745 37.219 38.000 -0.061 0.000 1.073 95 I HN 0.313 nan 8.210 nan 0.000 0.424 96 T N 0.036 114.706 114.554 0.193 0.000 2.746 96 T HA -0.243 4.124 4.350 0.028 0.000 0.267 96 T C 1.768 176.494 174.700 0.043 0.000 1.039 96 T CA 1.522 63.711 62.100 0.148 0.000 1.142 96 T CB -0.423 68.543 68.868 0.163 0.000 0.866 96 T HN 0.362 nan 8.240 nan 0.000 0.444 97 Y N 1.639 121.940 120.300 0.001 0.000 2.133 97 Y HA -0.011 4.555 4.550 0.027 0.000 0.287 97 Y C 2.061 177.911 175.900 -0.083 0.000 1.134 97 Y CA 0.953 59.031 58.100 -0.036 0.000 1.133 97 Y CB -0.626 37.823 38.460 -0.017 0.000 0.987 97 Y HN 0.095 nan 8.280 nan 0.000 0.502 98 L N 0.501 121.585 121.223 -0.232 0.000 2.017 98 L HA -0.255 4.102 4.340 0.028 0.000 0.208 98 L C 2.733 179.482 176.870 -0.200 0.000 1.073 98 L CA 1.870 56.578 54.840 -0.221 0.000 0.745 98 L CB -0.670 41.449 42.059 0.101 0.000 0.894 98 L HN 0.212 nan 8.230 nan 0.000 0.432 99 K N 0.799 121.023 120.400 -0.292 0.000 2.059 99 K HA -0.286 4.051 4.320 0.028 0.000 0.212 99 K C 2.121 178.529 176.600 -0.319 0.000 1.050 99 K CA 1.861 57.856 56.287 -0.486 0.000 0.927 99 K CB -0.103 32.118 32.500 -0.463 0.000 0.714 99 K HN 0.232 nan 8.250 nan 0.000 0.447 100 K N -0.411 119.809 120.400 -0.300 0.000 2.031 100 K HA -0.044 4.293 4.320 0.028 0.000 0.205 100 K C 1.992 178.414 176.600 -0.296 0.000 1.049 100 K CA 1.080 57.210 56.287 -0.262 0.000 0.939 100 K CB -0.086 32.280 32.500 -0.222 0.000 0.717 100 K HN 0.178 nan 8.250 nan 0.000 0.438 101 A N 0.642 123.181 122.820 -0.468 0.000 1.970 101 A HA 0.107 4.444 4.320 0.028 0.000 0.216 101 A C 1.884 179.265 177.584 -0.338 0.000 1.170 101 A CA 1.218 53.002 52.037 -0.420 0.000 0.645 101 A CB -0.209 18.363 19.000 -0.712 0.000 0.816 101 A HN 0.380 nan 8.150 nan 0.000 0.447 102 A N -0.537 122.040 122.820 -0.405 0.000 2.327 102 A HA 0.395 4.732 4.320 0.028 0.000 0.228 102 A C 0.635 177.791 177.584 -0.714 0.000 1.275 102 A CA 0.247 51.951 52.037 -0.555 0.000 0.875 102 A CB -0.305 18.530 19.000 -0.274 0.000 0.925 102 A HN 0.451 nan 8.150 nan 0.000 0.493 103 E N 0.000 119.901 120.200 -0.499 0.000 2.725 103 E HA 0.000 4.367 4.350 0.028 0.000 0.291 103 E CA 0.000 56.240 56.400 -0.266 0.000 0.976 103 E CB 0.000 29.618 29.700 -0.136 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440