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 1pto_1_F DATA FIRST_RESID 2 DATA SEQUENCE LPTHLYKNFT VQELALKLKG KNQEFcLTAF MSGRSLVRAc LSDAGHEHDT DATA SEQUENCE WFDTMLGFAI SAYALKSRIA LTVEDSPYPG TPGDLLELQI cPLNGYcE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.818 176.870 -0.087 0.000 1.165 2 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 2 L CB 0.000 42.033 42.059 -0.042 0.000 0.961 3 P HA 0.032 nan 4.420 nan 0.000 0.237 3 P C 0.182 177.199 177.300 -0.472 0.000 1.149 3 P CA 0.759 63.743 63.100 -0.194 0.000 1.254 3 P CB 0.106 31.768 31.700 -0.062 0.000 1.382 4 T N 3.833 118.153 114.554 -0.389 0.000 2.860 4 T HA 0.224 4.577 4.350 0.005 0.000 0.299 4 T C 0.297 174.601 174.700 -0.660 0.000 1.045 4 T CA -0.013 61.864 62.100 -0.372 0.000 1.071 4 T CB 0.615 69.390 68.868 -0.154 0.000 0.985 4 T HN 0.439 nan 8.240 nan 0.000 0.537 5 H N -0.198 118.906 119.070 0.057 0.000 2.985 5 H HA 0.588 5.147 4.556 0.005 0.000 0.360 5 H C -0.995 174.322 175.328 -0.019 0.000 1.221 5 H CA -0.824 55.216 56.048 -0.013 0.000 1.121 5 H CB 1.945 31.727 29.762 0.034 0.000 1.854 5 H HN 0.386 nan 8.280 nan 0.000 0.551 6 L N 1.571 122.735 121.223 -0.100 0.000 2.386 6 L HA 0.413 4.756 4.340 0.005 0.000 0.271 6 L C -1.581 175.097 176.870 -0.320 0.000 0.993 6 L CA -0.715 54.092 54.840 -0.054 0.000 0.819 6 L CB 1.331 43.383 42.059 -0.011 0.000 1.294 6 L HN 0.458 nan 8.230 nan 0.000 0.414 7 Y N 3.601 123.910 120.300 0.016 0.000 2.332 7 Y HA 0.468 5.020 4.550 0.005 0.000 0.326 7 Y C -0.293 175.761 175.900 0.256 0.000 0.978 7 Y CA -0.818 57.307 58.100 0.043 0.000 1.205 7 Y CB 1.511 39.577 38.460 -0.657 0.000 1.131 7 Y HN 0.358 nan 8.280 nan 0.000 0.462 8 K N 1.904 122.597 120.400 0.488 0.000 2.139 8 K HA 0.333 4.656 4.320 0.005 0.000 0.243 8 K C 0.076 176.890 176.600 0.357 0.000 0.983 8 K CA -0.829 55.672 56.287 0.357 0.000 0.890 8 K CB 0.757 33.366 32.500 0.181 0.000 1.090 8 K HN 0.711 nan 8.250 nan 0.000 0.445 9 N N 0.883 119.717 118.700 0.223 0.000 2.721 9 N HA -0.222 4.521 4.740 0.005 0.000 0.249 9 N C -1.060 174.436 175.510 -0.025 0.000 1.072 9 N CA 1.000 54.110 53.050 0.099 0.000 0.710 9 N CB -0.998 37.566 38.487 0.130 0.000 0.993 9 N HN 0.284 nan 8.380 nan 0.000 0.547 10 F N 0.442 120.391 119.950 -0.001 0.000 2.440 10 F HA 0.404 4.934 4.527 0.005 0.000 0.328 10 F C 1.376 177.162 175.800 -0.023 0.000 1.070 10 F CA -0.312 57.672 58.000 -0.026 0.000 1.011 10 F CB 1.213 40.227 39.000 0.023 0.000 1.226 10 F HN -0.157 nan 8.300 nan 0.000 0.491 11 T N -0.679 114.000 114.554 0.208 0.000 2.918 11 T HA 0.641 4.994 4.350 0.005 0.000 0.286 11 T C -0.752 174.058 174.700 0.184 0.000 1.026 11 T CA -0.990 61.194 62.100 0.140 0.000 1.031 11 T CB 1.427 70.368 68.868 0.121 0.000 1.046 11 T HN 0.355 nan 8.240 nan 0.000 0.479 12 V N 1.694 121.661 119.914 0.088 0.000 2.408 12 V HA 0.315 4.438 4.120 0.005 0.000 0.267 12 V C 1.042 177.195 176.094 0.099 0.000 1.047 12 V CA -0.423 61.941 62.300 0.106 0.000 0.937 12 V CB 0.602 32.497 31.823 0.120 0.000 0.999 12 V HN 1.036 nan 8.190 nan 0.000 0.472 13 Q N 2.466 122.338 119.800 0.120 0.000 2.396 13 Q HA 0.229 4.572 4.340 0.005 0.000 0.220 13 Q C 0.157 176.226 176.000 0.116 0.000 0.900 13 Q CA 0.529 56.368 55.803 0.060 0.000 0.925 13 Q CB 0.721 29.416 28.738 -0.072 0.000 1.065 13 Q HN 0.872 nan 8.270 nan 0.000 0.535 14 E N 0.640 120.911 120.200 0.119 0.000 2.256 14 E HA 0.361 4.714 4.350 0.005 0.000 0.268 14 E C -1.863 174.790 176.600 0.089 0.000 0.877 14 E CA -0.540 55.916 56.400 0.092 0.000 0.757 14 E CB 2.256 31.973 29.700 0.029 0.000 1.183 14 E HN -0.057 nan 8.360 nan 0.000 0.418 15 L N 2.314 123.554 121.223 0.029 0.000 2.410 15 L HA 0.833 5.176 4.340 0.005 0.000 0.270 15 L C -1.747 175.095 176.870 -0.047 0.000 0.983 15 L CA -0.475 54.356 54.840 -0.016 0.000 0.822 15 L CB 1.726 43.700 42.059 -0.142 0.000 1.285 15 L HN 0.665 nan 8.230 nan 0.000 0.409 16 A N 4.424 127.255 122.820 0.018 0.000 2.555 16 A HA 0.661 4.984 4.320 0.005 0.000 0.297 16 A C -2.422 175.219 177.584 0.094 0.000 1.060 16 A CA -0.440 51.610 52.037 0.023 0.000 0.710 16 A CB 1.294 20.299 19.000 0.009 0.000 1.282 16 A HN 0.737 nan 8.150 nan 0.000 0.399 17 L N 1.610 122.882 121.223 0.082 0.000 2.313 17 L HA 0.898 5.241 4.340 0.005 0.000 0.283 17 L C -0.274 176.649 176.870 0.088 0.000 1.013 17 L CA 0.028 54.948 54.840 0.133 0.000 0.816 17 L CB 1.078 43.192 42.059 0.092 0.000 1.236 17 L HN 0.824 nan 8.230 nan 0.000 0.419 18 K N 3.331 123.796 120.400 0.109 0.000 2.507 18 K HA 0.591 4.914 4.320 0.005 0.000 0.284 18 K C -1.812 174.826 176.600 0.063 0.000 1.038 18 K CA -0.911 55.414 56.287 0.064 0.000 0.903 18 K CB 1.341 33.870 32.500 0.049 0.000 1.531 18 K HN 0.304 nan 8.250 nan 0.000 0.430 19 L N 1.751 122.994 121.223 0.033 0.000 2.343 19 L HA 0.457 4.800 4.340 0.005 0.000 0.275 19 L C -0.591 176.295 176.870 0.028 0.000 1.056 19 L CA 0.105 54.958 54.840 0.020 0.000 0.804 19 L CB 1.131 43.193 42.059 0.004 0.000 1.203 19 L HN 0.576 nan 8.230 nan 0.000 0.440 20 K N 2.060 122.475 120.400 0.026 0.000 2.756 20 K HA 0.467 4.790 4.320 0.005 0.000 0.218 20 K C 0.220 176.831 176.600 0.019 0.000 1.057 20 K CA 0.335 56.639 56.287 0.029 0.000 1.056 20 K CB 0.391 32.921 32.500 0.050 0.000 1.235 20 K HN 0.834 nan 8.250 nan 0.000 0.547 21 G N 3.278 112.084 108.800 0.009 0.000 2.531 21 G HA2 -0.436 3.527 3.960 0.005 0.000 0.274 21 G HA3 -0.436 3.527 3.960 0.005 0.000 0.274 21 G C 0.492 175.390 174.900 -0.003 0.000 1.159 21 G CA 0.556 45.658 45.100 0.004 0.000 0.969 21 G HN 0.587 nan 8.290 nan 0.000 0.554 22 K N 1.717 122.113 120.400 -0.006 0.000 2.007 22 K HA 0.050 4.373 4.320 0.005 0.000 0.206 22 K C 1.271 177.857 176.600 -0.024 0.000 1.047 22 K CA 1.770 58.048 56.287 -0.015 0.000 0.937 22 K CB -0.914 31.577 32.500 -0.015 0.000 0.718 22 K HN 0.739 nan 8.250 nan 0.000 0.438 23 N N 1.407 120.097 118.700 -0.018 0.000 2.371 23 N HA 0.031 4.774 4.740 0.005 0.000 0.243 23 N C -0.419 175.073 175.510 -0.029 0.000 1.287 23 N CA -0.140 52.892 53.050 -0.031 0.000 0.911 23 N CB 0.289 38.779 38.487 0.005 0.000 1.142 23 N HN 0.391 nan 8.380 nan 0.000 0.451 24 Q N -0.562 119.191 119.800 -0.079 0.000 2.445 24 Q HA 0.548 4.891 4.340 0.005 0.000 0.281 24 Q C -1.101 174.963 176.000 0.107 0.000 1.101 24 Q CA -0.921 54.860 55.803 -0.036 0.000 0.833 24 Q CB 2.163 30.828 28.738 -0.121 0.000 1.416 24 Q HN 0.813 nan 8.270 nan 0.000 0.451 25 E N 0.123 120.507 120.200 0.306 0.000 2.430 25 E HA 0.656 5.009 4.350 0.005 0.000 0.279 25 E C -1.441 175.488 176.600 0.549 0.000 1.003 25 E CA -0.949 55.785 56.400 0.558 0.000 0.801 25 E CB 1.482 31.330 29.700 0.247 0.000 1.313 25 E HN 0.532 nan 8.360 nan 0.000 0.459 26 F N -0.595 119.428 119.950 0.121 0.000 2.603 26 F HA 0.901 5.432 4.527 0.006 0.000 0.317 26 F C -1.193 174.561 175.800 -0.078 0.000 1.066 26 F CA -1.259 56.733 58.000 -0.013 0.000 0.941 26 F CB 1.403 40.344 39.000 -0.099 0.000 1.291 26 F HN 0.676 nan 8.300 nan 0.000 0.472 27 c N 1.874 120.436 118.600 -0.065 0.000 3.086 27 c HA 0.871 5.444 4.570 0.005 0.000 0.311 27 c C -0.814 173.237 174.090 -0.065 0.000 1.260 27 c CA -0.965 55.259 56.329 -0.174 0.000 1.426 27 c CB 1.295 43.744 42.510 -0.101 0.000 1.826 27 c HN 1.057 nan 8.230 nan 0.000 0.474 28 L N -0.800 120.362 121.223 -0.102 0.000 2.409 28 L HA 0.911 5.254 4.340 0.005 0.000 0.262 28 L C -0.497 176.342 176.870 -0.051 0.000 0.992 28 L CA -0.204 54.616 54.840 -0.033 0.000 0.817 28 L CB 1.718 43.775 42.059 -0.002 0.000 1.350 28 L HN 0.538 nan 8.230 nan 0.000 0.411 29 T N 2.027 116.578 114.554 -0.004 0.000 2.772 29 T HA 0.813 5.166 4.350 0.005 0.000 0.288 29 T C -0.246 174.484 174.700 0.050 0.000 0.994 29 T CA -0.155 61.945 62.100 0.000 0.000 0.951 29 T CB 1.169 70.043 68.868 0.012 0.000 0.933 29 T HN 0.947 nan 8.240 nan 0.000 0.447 30 A N 3.874 126.708 122.820 0.023 0.000 2.317 30 A HA 0.862 5.185 4.320 0.005 0.000 0.327 30 A C -0.915 176.873 177.584 0.340 0.000 1.178 30 A CA -0.673 51.423 52.037 0.100 0.000 0.817 30 A CB 0.481 19.396 19.000 -0.142 0.000 1.189 30 A HN 0.815 nan 8.150 nan 0.000 0.489 31 F N 2.032 122.173 119.950 0.318 0.000 2.588 31 F HA 0.781 5.311 4.527 0.005 0.000 0.310 31 F C -1.193 174.757 175.800 0.250 0.000 1.082 31 F CA -1.198 57.023 58.000 0.368 0.000 0.929 31 F CB 1.658 40.746 39.000 0.147 0.000 1.254 31 F HN 0.474 nan 8.300 nan 0.000 0.455 32 M N 4.468 123.640 119.600 -0.713 0.000 2.326 32 M HA 0.206 4.689 4.480 0.005 0.000 0.306 32 M C 0.900 176.563 176.300 -1.061 0.000 1.054 32 M CA -0.659 53.970 55.300 -1.118 0.000 0.922 32 M CB 2.278 34.136 32.600 -1.237 0.000 1.632 32 M HN 1.035 nan 8.290 nan 0.000 0.436 33 S N 3.226 118.338 115.700 -0.979 0.000 2.401 33 S HA -0.198 4.275 4.470 0.005 0.000 0.236 33 S C 1.513 176.035 174.600 -0.129 0.000 1.058 33 S CA 2.790 60.742 58.200 -0.412 0.000 1.151 33 S CB -0.340 62.742 63.200 -0.196 0.000 1.049 33 S HN 0.990 nan 8.310 nan 0.000 0.432 34 G N 2.953 111.669 108.800 -0.140 0.000 2.404 34 G HA2 -0.054 3.909 3.960 0.005 0.000 0.215 34 G HA3 -0.054 3.909 3.960 0.005 0.000 0.215 34 G C 0.802 175.696 174.900 -0.011 0.000 1.174 34 G CA 0.191 45.260 45.100 -0.052 0.000 0.780 34 G HN 0.499 nan 8.290 nan 0.000 0.537 35 R N 0.901 121.376 120.500 -0.042 0.000 2.822 35 R HA 0.283 4.626 4.340 0.005 0.000 0.277 35 R C 1.125 177.505 176.300 0.134 0.000 1.102 35 R CA 0.429 56.559 56.100 0.051 0.000 1.207 35 R CB -0.162 30.176 30.300 0.065 0.000 1.139 35 R HN 0.385 nan 8.270 nan 0.000 0.557 36 S N 0.003 115.811 115.700 0.180 0.000 2.481 36 S HA 0.368 4.841 4.470 0.005 0.000 0.267 36 S C 0.535 175.285 174.600 0.250 0.000 1.174 36 S CA -0.795 57.516 58.200 0.185 0.000 1.027 36 S CB 0.284 63.555 63.200 0.118 0.000 1.117 36 S HN 0.390 nan 8.310 nan 0.000 0.495 37 L N 1.039 122.357 121.223 0.159 0.000 2.325 37 L HA 0.556 4.899 4.340 0.005 0.000 0.279 37 L C -1.122 175.731 176.870 -0.028 0.000 1.054 37 L CA -0.948 53.965 54.840 0.122 0.000 0.804 37 L CB 1.696 43.799 42.059 0.073 0.000 1.200 37 L HN 0.441 nan 8.230 nan 0.000 0.436 38 V N 3.788 123.621 119.914 -0.136 0.000 2.334 38 V HA 0.416 4.539 4.120 0.005 0.000 0.281 38 V C -0.028 175.917 176.094 -0.248 0.000 1.016 38 V CA -0.665 61.409 62.300 -0.376 0.000 0.832 38 V CB 1.327 32.662 31.823 -0.814 0.000 0.999 38 V HN 0.699 nan 8.190 nan 0.000 0.439 39 R N 3.395 123.778 120.500 -0.195 0.000 2.295 39 R HA 0.827 5.170 4.340 0.005 0.000 0.324 39 R C -0.421 175.785 176.300 -0.158 0.000 0.968 39 R CA -0.311 55.706 56.100 -0.138 0.000 0.837 39 R CB 2.052 32.302 30.300 -0.083 0.000 1.133 39 R HN 0.795 nan 8.270 nan 0.000 0.450 40 A N 2.484 125.201 122.820 -0.172 0.000 2.449 40 A HA 0.676 4.999 4.320 0.005 0.000 0.302 40 A C -0.923 176.512 177.584 -0.249 0.000 1.048 40 A CA -0.606 51.319 52.037 -0.187 0.000 0.708 40 A CB 1.342 20.225 19.000 -0.195 0.000 1.274 40 A HN 0.781 nan 8.150 nan 0.000 0.410 41 c N 0.882 119.326 118.600 -0.260 0.000 2.848 41 c HA 0.866 5.439 4.570 0.005 0.000 0.317 41 c C -0.598 173.228 174.090 -0.440 0.000 1.260 41 c CA -0.624 55.484 56.329 -0.368 0.000 1.656 41 c CB 1.524 43.923 42.510 -0.186 0.000 2.174 41 c HN 0.898 nan 8.230 nan 0.000 0.479 42 L N 1.593 122.431 121.223 -0.642 0.000 2.464 42 L HA 0.610 4.953 4.340 0.005 0.000 0.266 42 L C -0.600 176.227 176.870 -0.071 0.000 0.965 42 L CA 0.355 54.898 54.840 -0.495 0.000 0.833 42 L CB 2.005 43.486 42.059 -0.964 0.000 1.296 42 L HN 0.857 nan 8.230 nan 0.000 0.405 43 S N 1.131 116.979 115.700 0.247 0.000 2.715 43 S HA 0.447 4.920 4.470 0.005 0.000 0.307 43 S C -1.474 173.464 174.600 0.564 0.000 1.119 43 S CA -0.808 57.698 58.200 0.510 0.000 0.937 43 S CB 1.684 65.034 63.200 0.251 0.000 1.150 43 S HN 0.569 nan 8.310 nan 0.000 0.521 44 D N 1.948 122.515 120.400 0.279 0.000 2.472 44 D HA 0.234 4.877 4.640 0.005 0.000 0.248 44 D C 0.656 177.076 176.300 0.199 0.000 1.174 44 D CA 0.104 54.185 54.000 0.135 0.000 0.883 44 D CB 0.685 41.459 40.800 -0.044 0.000 1.149 44 D HN 0.601 nan 8.370 nan 0.000 0.488 45 A N 2.657 125.638 122.820 0.268 0.000 2.264 45 A HA 0.236 4.559 4.320 0.005 0.000 0.207 45 A C 1.914 179.606 177.584 0.179 0.000 1.196 45 A CA 0.998 53.201 52.037 0.275 0.000 0.778 45 A CB -0.543 18.654 19.000 0.329 0.000 0.779 45 A HN 0.787 nan 8.150 nan 0.000 0.483 46 G N -0.615 108.224 108.800 0.066 0.000 3.639 46 G HA2 -0.383 3.580 3.960 0.005 0.000 0.224 46 G HA3 -0.383 3.580 3.960 0.005 0.000 0.224 46 G C 0.278 175.141 174.900 -0.062 0.000 1.339 46 G CA 0.694 45.762 45.100 -0.054 0.000 0.933 46 G HN 0.817 nan 8.290 nan 0.000 0.568 47 H N 2.657 121.745 119.070 0.029 0.000 3.107 47 H HA 0.471 5.029 4.556 0.004 0.000 0.301 47 H C 0.041 175.366 175.328 -0.005 0.000 0.981 47 H CA 0.477 56.550 56.048 0.042 0.000 1.443 47 H CB 0.600 30.393 29.762 0.052 0.000 1.479 47 H HN 0.242 nan 8.280 nan 0.000 0.564 48 E N 4.020 124.317 120.200 0.161 0.000 2.109 48 E HA 0.123 4.476 4.350 0.005 0.000 0.278 48 E C 0.752 177.478 176.600 0.211 0.000 0.954 48 E CA -0.212 56.250 56.400 0.104 0.000 0.779 48 E CB 0.701 30.441 29.700 0.066 0.000 1.093 48 E HN 1.057 nan 8.360 nan 0.000 0.401 49 H N 0.802 119.922 119.070 0.083 0.000 1.796 49 H HA -0.104 4.454 4.556 0.004 0.000 0.115 49 H C -0.420 174.962 175.328 0.090 0.000 0.745 49 H CA -0.203 55.886 56.048 0.068 0.000 0.412 49 H CB -0.814 28.980 29.762 0.055 0.000 0.313 49 H HN 0.396 nan 8.280 nan 0.000 0.207 50 D N 3.741 123.729 120.400 -0.688 0.000 3.030 50 D HA -0.000 4.643 4.640 0.005 0.000 0.281 50 D C 0.946 177.259 176.300 0.022 0.000 1.522 50 D CA 1.276 55.065 54.000 -0.351 0.000 1.219 50 D CB 0.483 41.174 40.800 -0.181 0.000 1.176 50 D HN 0.432 nan 8.370 nan 0.000 0.603 51 T N 1.675 116.281 114.554 0.087 0.000 2.929 51 T HA -0.204 4.149 4.350 0.005 0.000 0.271 51 T C 1.588 176.408 174.700 0.201 0.000 1.085 51 T CA 0.388 62.565 62.100 0.129 0.000 1.125 51 T CB -0.255 68.682 68.868 0.115 0.000 0.874 51 T HN 0.548 nan 8.240 nan 0.000 0.494 52 W N 1.579 122.898 121.300 0.031 0.000 2.278 52 W HA -0.337 4.324 4.660 0.002 0.000 0.339 52 W C 1.798 178.390 176.519 0.121 0.000 1.348 52 W CA 1.208 58.586 57.345 0.055 0.000 1.289 52 W CB -1.233 28.256 29.460 0.048 0.000 1.124 52 W HN 0.260 nan 8.180 nan 0.000 0.469 53 F N 1.386 121.376 119.950 0.066 0.000 2.065 53 F HA -0.296 4.233 4.527 0.004 0.000 0.298 53 F C 2.445 178.138 175.800 -0.178 0.000 1.112 53 F CA 2.688 60.638 58.000 -0.084 0.000 1.212 53 F CB -0.910 38.103 39.000 0.023 0.000 0.975 53 F HN -0.111 nan 8.300 nan 0.000 0.476 54 D N -0.656 119.875 120.400 0.218 0.000 2.092 54 D HA -0.180 4.463 4.640 0.005 0.000 0.193 54 D C 2.134 178.404 176.300 -0.050 0.000 0.994 54 D CA 2.341 56.387 54.000 0.076 0.000 0.828 54 D CB -0.457 40.381 40.800 0.064 0.000 0.963 54 D HN 0.308 nan 8.370 nan 0.000 0.450 55 T N 1.581 116.118 114.554 -0.029 0.000 2.607 55 T HA -0.190 4.163 4.350 0.005 0.000 0.267 55 T C 2.008 176.639 174.700 -0.114 0.000 1.049 55 T CA 1.130 63.197 62.100 -0.054 0.000 1.162 55 T CB -0.173 68.687 68.868 -0.013 0.000 0.863 55 T HN 0.069 nan 8.240 nan 0.000 0.424 56 M N 0.778 120.239 119.600 -0.232 0.000 2.202 56 M HA 0.028 4.511 4.480 0.005 0.000 0.262 56 M C 2.301 178.481 176.300 -0.201 0.000 1.063 56 M CA 1.020 56.189 55.300 -0.218 0.000 1.097 56 M CB -1.336 30.959 32.600 -0.509 0.000 1.382 56 M HN 0.220 nan 8.290 nan 0.000 0.413 57 L N -0.288 120.600 121.223 -0.558 0.000 2.005 57 L HA -0.111 4.232 4.340 0.005 0.000 0.207 57 L C 2.213 178.871 176.870 -0.355 0.000 1.072 57 L CA 2.144 56.425 54.840 -0.931 0.000 0.744 57 L CB -1.377 40.106 42.059 -0.960 0.000 0.895 57 L HN 0.323 nan 8.230 nan 0.000 0.433 58 G N -0.298 108.399 108.800 -0.171 0.000 2.514 58 G HA2 -0.380 3.583 3.960 0.005 0.000 0.217 58 G HA3 -0.380 3.583 3.960 0.005 0.000 0.217 58 G C 1.468 176.406 174.900 0.063 0.000 1.198 58 G CA 0.918 45.994 45.100 -0.040 0.000 0.780 58 G HN 0.367 nan 8.290 nan 0.000 0.565 59 F N 2.508 122.411 119.950 -0.079 0.000 2.045 59 F HA -0.232 4.299 4.527 0.006 0.000 0.297 59 F C 2.945 178.741 175.800 -0.007 0.000 1.114 59 F CA 1.439 59.421 58.000 -0.030 0.000 1.207 59 F CB -0.803 38.182 39.000 -0.026 0.000 0.964 59 F HN 0.249 nan 8.300 nan 0.000 0.486 60 A N 0.082 122.951 122.820 0.082 0.000 1.978 60 A HA -0.166 4.157 4.320 0.005 0.000 0.220 60 A C 2.338 179.946 177.584 0.040 0.000 1.170 60 A CA 1.907 53.971 52.037 0.045 0.000 0.636 60 A CB -1.132 17.972 19.000 0.174 0.000 0.810 60 A HN 0.519 nan 8.150 nan 0.000 0.448 61 I N 0.080 120.657 120.570 0.012 0.000 2.286 61 I HA -0.181 3.992 4.170 0.005 0.000 0.245 61 I C 2.468 178.633 176.117 0.080 0.000 1.104 61 I CA 1.444 62.767 61.300 0.037 0.000 1.397 61 I CB -0.547 37.438 38.000 -0.026 0.000 1.072 61 I HN 0.275 nan 8.210 nan 0.000 0.417 62 S N 1.518 117.232 115.700 0.023 0.000 2.402 62 S HA -0.056 4.417 4.470 0.005 0.000 0.229 62 S C 2.273 176.849 174.600 -0.041 0.000 1.021 62 S CA 0.998 59.200 58.200 0.002 0.000 0.974 62 S CB -0.393 62.804 63.200 -0.005 0.000 0.800 62 S HN 0.503 nan 8.310 nan 0.000 0.484 63 A N 1.319 124.084 122.820 -0.092 0.000 1.855 63 A HA -0.065 4.258 4.320 0.005 0.000 0.215 63 A C 1.982 179.537 177.584 -0.050 0.000 1.191 63 A CA 1.479 53.445 52.037 -0.119 0.000 0.613 63 A CB -1.161 17.745 19.000 -0.155 0.000 0.829 63 A HN 0.517 nan 8.150 nan 0.000 0.442 64 Y N 0.810 121.075 120.300 -0.059 0.000 2.114 64 Y HA -0.192 4.361 4.550 0.005 0.000 0.282 64 Y C 2.650 178.532 175.900 -0.029 0.000 1.165 64 Y CA 1.596 59.678 58.100 -0.030 0.000 1.148 64 Y CB -0.569 37.880 38.460 -0.019 0.000 0.972 64 Y HN 0.319 nan 8.280 nan 0.000 0.504 65 A N 0.288 123.193 122.820 0.140 0.000 1.858 65 A HA -0.177 4.146 4.320 0.005 0.000 0.216 65 A C 2.235 179.797 177.584 -0.036 0.000 1.190 65 A CA 1.923 54.015 52.037 0.092 0.000 0.617 65 A CB -1.260 17.800 19.000 0.100 0.000 0.827 65 A HN 0.536 nan 8.150 nan 0.000 0.443 66 L N -1.191 120.002 121.223 -0.050 0.000 2.456 66 L HA -0.096 4.247 4.340 0.005 0.000 0.224 66 L C 0.542 177.353 176.870 -0.097 0.000 1.148 66 L CA 0.962 55.763 54.840 -0.064 0.000 0.825 66 L CB -0.270 41.753 42.059 -0.061 0.000 0.937 66 L HN 0.401 nan 8.230 nan 0.000 0.450 67 K N -0.047 120.264 120.400 -0.148 0.000 3.160 67 K HA -0.161 4.162 4.320 0.005 0.000 0.280 67 K C 0.344 176.867 176.600 -0.128 0.000 1.154 67 K CA 0.652 56.838 56.287 -0.167 0.000 0.822 67 K CB -2.033 30.381 32.500 -0.144 0.000 1.239 67 K HN 0.545 nan 8.250 nan 0.000 0.489 68 S N -0.073 115.557 115.700 -0.117 0.000 2.687 68 S HA 0.553 5.026 4.470 0.005 0.000 0.283 68 S C 0.323 174.867 174.600 -0.094 0.000 1.170 68 S CA -1.040 57.095 58.200 -0.107 0.000 1.008 68 S CB 1.947 65.090 63.200 -0.096 0.000 1.026 68 S HN 0.237 nan 8.310 nan 0.000 0.541 69 R N 0.420 120.859 120.500 -0.101 0.000 2.615 69 R HA 0.604 4.947 4.340 0.005 0.000 0.270 69 R C 0.089 176.379 176.300 -0.017 0.000 1.081 69 R CA -0.268 55.795 56.100 -0.061 0.000 1.154 69 R CB 0.205 30.438 30.300 -0.112 0.000 1.063 69 R HN 0.807 nan 8.270 nan 0.000 0.519 70 I N -2.905 117.693 120.570 0.047 0.000 3.279 70 I HA 0.761 4.934 4.170 0.005 0.000 0.315 70 I C -1.282 174.904 176.117 0.116 0.000 1.187 70 I CA -1.374 59.954 61.300 0.046 0.000 0.953 70 I CB 2.518 40.524 38.000 0.009 0.000 1.279 70 I HN 0.539 nan 8.210 nan 0.000 0.465 71 A N 3.512 126.391 122.820 0.098 0.000 2.332 71 A HA 0.808 5.131 4.320 0.005 0.000 0.300 71 A C -0.833 176.817 177.584 0.109 0.000 1.153 71 A CA -0.569 51.546 52.037 0.130 0.000 0.764 71 A CB 0.865 19.936 19.000 0.118 0.000 1.174 71 A HN 0.771 nan 8.150 nan 0.000 0.467 72 L N 0.142 121.430 121.223 0.109 0.000 2.365 72 L HA 0.887 5.230 4.340 0.005 0.000 0.273 72 L C -0.431 176.526 176.870 0.145 0.000 1.000 72 L CA -0.639 54.252 54.840 0.085 0.000 0.819 72 L CB 2.148 44.201 42.059 -0.009 0.000 1.284 72 L HN 0.326 nan 8.230 nan 0.000 0.418 73 T N 2.423 117.050 114.554 0.121 0.000 3.154 73 T HA 0.393 4.746 4.350 0.005 0.000 0.381 73 T C -0.020 174.747 174.700 0.112 0.000 1.368 73 T CA -0.485 61.694 62.100 0.131 0.000 1.155 73 T CB 0.755 69.680 68.868 0.096 0.000 1.120 73 T HN 0.627 nan 8.240 nan 0.000 0.570 74 V N 1.164 121.166 119.914 0.147 0.000 2.509 74 V HA 0.525 4.648 4.120 0.005 0.000 0.284 74 V C 0.629 176.782 176.094 0.097 0.000 1.047 74 V CA -0.662 61.688 62.300 0.083 0.000 0.952 74 V CB 1.486 33.315 31.823 0.010 0.000 0.988 74 V HN 0.743 nan 8.190 nan 0.000 0.469 75 E N 2.599 122.827 120.200 0.046 0.000 3.570 75 E HA 0.144 4.497 4.350 0.005 0.000 0.298 75 E C -0.801 175.820 176.600 0.035 0.000 1.489 75 E CA -0.427 55.980 56.400 0.012 0.000 1.457 75 E CB 0.712 30.417 29.700 0.008 0.000 1.247 75 E HN 0.934 nan 8.360 nan 0.000 0.778 76 D N -0.322 120.081 120.400 0.005 0.000 2.248 76 D HA 0.168 4.811 4.640 0.005 0.000 0.246 76 D C -1.210 175.078 176.300 -0.020 0.000 1.027 76 D CA -0.331 53.692 54.000 0.037 0.000 0.853 76 D CB 1.513 42.353 40.800 0.066 0.000 1.243 76 D HN 0.286 nan 8.370 nan 0.000 0.462 77 S N 2.651 118.341 115.700 -0.016 0.000 2.481 77 S HA 0.185 4.658 4.470 0.005 0.000 0.282 77 S C -1.729 172.762 174.600 -0.181 0.000 1.243 77 S CA -0.875 57.280 58.200 -0.075 0.000 1.078 77 S CB 1.079 64.264 63.200 -0.025 0.000 0.916 77 S HN 0.317 nan 8.310 nan 0.000 0.495 78 P HA 0.028 nan 4.420 nan 0.000 0.220 78 P C -0.749 176.082 177.300 -0.782 0.000 1.148 78 P CA 1.003 63.668 63.100 -0.725 0.000 0.803 78 P CB -0.074 30.944 31.700 -1.138 0.000 0.782 79 Y N -3.486 116.824 120.300 0.017 0.000 2.396 79 Y HA 0.475 5.027 4.550 0.005 0.000 0.332 79 Y C -2.668 173.239 175.900 0.012 0.000 1.034 79 Y CA -3.822 54.286 58.100 0.014 0.000 1.057 79 Y CB -0.174 38.293 38.460 0.011 0.000 1.220 79 Y HN -0.298 nan 8.280 nan 0.000 0.440 80 P HA 0.091 nan 4.420 nan 0.000 0.266 80 P C 1.021 178.374 177.300 0.089 0.000 1.180 80 P CA 2.420 65.571 63.100 0.084 0.000 0.765 80 P CB 0.609 32.348 31.700 0.065 0.000 0.806 81 G N 1.240 110.074 108.800 0.056 0.000 2.454 81 G HA2 -0.247 3.716 3.960 0.005 0.000 0.225 81 G HA3 -0.247 3.716 3.960 0.005 0.000 0.225 81 G C 0.389 175.318 174.900 0.048 0.000 1.138 81 G CA 0.229 45.356 45.100 0.045 0.000 0.667 81 G HN 0.659 nan 8.290 nan 0.000 0.512 82 T N 4.839 119.445 114.554 0.088 0.000 2.817 82 T HA 0.479 4.832 4.350 0.005 0.000 0.295 82 T C -1.888 172.839 174.700 0.044 0.000 0.958 82 T CA -0.112 62.046 62.100 0.098 0.000 1.157 82 T CB 1.400 70.408 68.868 0.233 0.000 0.898 82 T HN 0.221 nan 8.240 nan 0.000 0.536 83 P HA 0.232 nan 4.420 nan 0.000 0.269 83 P C 0.331 177.614 177.300 -0.029 0.000 1.215 83 P CA -0.223 62.859 63.100 -0.029 0.000 0.780 83 P CB 0.473 32.144 31.700 -0.049 0.000 0.898 84 G N 0.547 109.317 108.800 -0.050 0.000 2.507 84 G HA2 0.247 4.210 3.960 0.005 0.000 0.271 84 G HA3 0.247 4.210 3.960 0.005 0.000 0.271 84 G C -0.750 174.119 174.900 -0.051 0.000 1.189 84 G CA -0.212 44.867 45.100 -0.036 0.000 0.859 84 G HN 0.428 nan 8.290 nan 0.000 0.542 85 D N 0.370 120.754 120.400 -0.026 0.000 2.325 85 D HA 0.128 4.771 4.640 0.005 0.000 0.251 85 D C 0.541 176.831 176.300 -0.015 0.000 1.196 85 D CA -0.392 53.595 54.000 -0.022 0.000 0.866 85 D CB 0.659 41.474 40.800 0.024 0.000 1.101 85 D HN 0.289 nan 8.370 nan 0.000 0.476 86 L N 4.081 125.258 121.223 -0.077 0.000 2.462 86 L HA 0.126 4.469 4.340 0.005 0.000 0.272 86 L C -0.220 176.686 176.870 0.059 0.000 1.166 86 L CA -0.237 54.566 54.840 -0.061 0.000 0.880 86 L CB 0.356 42.302 42.059 -0.188 0.000 1.142 86 L HN 0.587 nan 8.230 nan 0.000 0.473 87 L N 3.367 124.662 121.223 0.120 0.000 2.840 87 L HA 0.499 4.842 4.340 0.005 0.000 0.249 87 L C 0.244 177.255 176.870 0.236 0.000 1.119 87 L CA 0.118 55.101 54.840 0.239 0.000 0.930 87 L CB -0.037 42.119 42.059 0.160 0.000 1.295 87 L HN 0.622 nan 8.230 nan 0.000 0.534 88 E N 0.681 120.977 120.200 0.161 0.000 2.321 88 E HA 0.567 4.920 4.350 0.005 0.000 0.278 88 E C -1.972 174.724 176.600 0.160 0.000 0.902 88 E CA -0.539 55.962 56.400 0.168 0.000 0.758 88 E CB 2.301 32.081 29.700 0.133 0.000 1.213 88 E HN -0.142 nan 8.360 nan 0.000 0.426 89 L N 3.652 125.012 121.223 0.229 0.000 2.408 89 L HA 0.494 4.837 4.340 0.005 0.000 0.268 89 L C -1.441 175.624 176.870 0.324 0.000 0.986 89 L CA -0.355 54.635 54.840 0.250 0.000 0.820 89 L CB 1.759 44.021 42.059 0.337 0.000 1.303 89 L HN 0.807 nan 8.230 nan 0.000 0.411 90 Q N 3.666 123.559 119.800 0.157 0.000 2.271 90 Q HA 0.492 4.835 4.340 0.005 0.000 0.268 90 Q C -1.732 174.268 176.000 -0.001 0.000 1.021 90 Q CA -0.646 55.236 55.803 0.132 0.000 0.802 90 Q CB 2.435 31.252 28.738 0.132 0.000 1.282 90 Q HN 0.562 nan 8.270 nan 0.000 0.431 91 I N 3.371 123.903 120.570 -0.063 0.000 2.312 91 I HA 0.220 4.393 4.170 0.005 0.000 0.291 91 I C -0.275 175.828 176.117 -0.023 0.000 1.031 91 I CA -0.083 61.153 61.300 -0.107 0.000 1.293 91 I CB 0.829 38.716 38.000 -0.189 0.000 1.403 91 I HN 0.682 nan 8.210 nan 0.000 0.484 92 c N 8.401 126.994 118.600 -0.012 0.000 2.653 92 c HA 0.133 4.706 4.570 0.005 0.000 0.421 92 c C -1.795 172.293 174.090 -0.004 0.000 1.334 92 c CA -0.802 55.533 56.329 0.012 0.000 1.885 92 c CB -0.827 41.689 42.510 0.010 0.000 2.645 92 c HN 0.565 nan 8.230 nan 0.000 0.601 93 P HA -0.082 nan 4.420 nan 0.000 0.257 93 P C -0.200 177.095 177.300 -0.009 0.000 1.144 93 P CA 0.755 63.865 63.100 0.016 0.000 0.761 93 P CB 0.101 31.824 31.700 0.038 0.000 0.734 94 L N 4.790 126.004 121.223 -0.015 0.000 2.601 94 L HA -0.128 4.215 4.340 0.005 0.000 0.277 94 L C 1.289 178.140 176.870 -0.032 0.000 1.219 94 L CA 0.554 55.375 54.840 -0.032 0.000 0.915 94 L CB -0.228 41.817 42.059 -0.024 0.000 1.160 94 L HN 0.643 nan 8.230 nan 0.000 0.494 95 N N 0.634 119.298 118.700 -0.060 0.000 2.921 95 N HA -0.149 4.594 4.740 0.005 0.000 0.205 95 N C 0.507 175.977 175.510 -0.066 0.000 0.945 95 N CA 1.379 54.393 53.050 -0.060 0.000 1.048 95 N CB -0.777 37.696 38.487 -0.024 0.000 0.981 95 N HN 0.818 nan 8.380 nan 0.000 0.590 96 G N -1.252 107.527 108.800 -0.034 0.000 2.849 96 G HA2 0.638 4.601 3.960 0.005 0.000 0.174 96 G HA3 0.638 4.601 3.960 0.005 0.000 0.174 96 G C -0.813 174.076 174.900 -0.019 0.000 1.370 96 G CA -0.073 45.070 45.100 0.072 0.000 1.040 96 G HN 0.105 nan 8.290 nan 0.000 0.582 97 Y N -2.300 117.993 120.300 -0.011 0.000 2.638 97 Y HA 0.496 5.049 4.550 0.005 0.000 0.339 97 Y C -0.033 175.868 175.900 0.001 0.000 1.084 97 Y CA -1.256 56.837 58.100 -0.010 0.000 1.068 97 Y CB 1.288 39.736 38.460 -0.020 0.000 1.294 97 Y HN 0.455 nan 8.280 nan 0.000 0.480 98 c N 2.391 121.113 118.600 0.203 0.000 2.435 98 c HA 0.373 4.946 4.570 0.005 0.000 0.375 98 c C 0.437 174.592 174.090 0.108 0.000 1.281 98 c CA -0.739 55.664 56.329 0.124 0.000 1.963 98 c CB -1.001 41.573 42.510 0.106 0.000 2.490 98 c HN 0.841 nan 8.230 nan 0.000 0.557 99 E N 0.000 120.243 120.200 0.071 0.000 2.725 99 E HA 0.000 4.353 4.350 0.005 0.000 0.291 99 E CA 0.000 56.423 56.400 0.038 0.000 0.976 99 E CB 0.000 29.715 29.700 0.025 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440