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 1crh_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDAIIK KNVLWDENNM SEYLTNPXKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKACE 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 0.000 174.728 174.700 0.047 0.000 1.109 -5 T CA 0.000 62.124 62.100 0.040 0.000 1.349 -5 T CB 0.000 68.880 68.868 0.020 0.000 0.612 -4 E N 2.792 123.038 120.200 0.078 0.000 2.671 -4 E HA 0.299 4.670 4.350 0.035 0.000 0.204 -4 E C -1.033 175.655 176.600 0.147 0.000 0.940 -4 E CA -0.262 56.191 56.400 0.088 0.000 1.328 -4 E CB 1.002 30.755 29.700 0.088 0.000 1.214 -4 E HN 0.492 nan 8.360 nan 0.000 0.624 -3 F N 1.301 121.252 119.950 0.001 0.000 2.539 -3 F HA 0.551 5.096 4.527 0.030 0.000 0.318 -3 F C -1.281 174.512 175.800 -0.013 0.000 1.135 -3 F CA -0.574 57.424 58.000 -0.003 0.000 0.915 -3 F CB 1.086 40.083 39.000 -0.006 0.000 1.176 -3 F HN -0.389 nan 8.300 nan 0.000 0.440 -2 K N 4.454 124.269 120.400 -0.976 0.000 2.318 -2 K HA 0.810 5.151 4.320 0.035 0.000 0.249 -2 K C -0.521 175.390 176.600 -1.148 0.000 0.942 -2 K CA -0.973 54.847 56.287 -0.778 0.000 0.808 -2 K CB 2.071 34.351 32.500 -0.366 0.000 1.189 -2 K HN 0.812 nan 8.250 nan 0.000 0.428 2 S N -0.181 115.547 115.700 0.045 0.000 2.430 2 S HA 0.546 5.037 4.470 0.035 0.000 0.289 2 S C 1.446 176.099 174.600 0.088 0.000 1.143 2 S CA 0.680 58.910 58.200 0.050 0.000 1.067 2 S CB 0.931 64.152 63.200 0.035 0.000 0.964 2 S HN 1.646 nan 8.310 nan 0.000 0.485 3 A N 6.002 128.885 122.820 0.105 0.000 1.898 3 A HA -0.039 4.302 4.320 0.035 0.000 0.216 3 A C 1.988 179.666 177.584 0.157 0.000 1.181 3 A CA 1.459 53.607 52.037 0.185 0.000 0.620 3 A CB -0.466 18.635 19.000 0.169 0.000 0.819 3 A HN 0.892 nan 8.150 nan 0.000 0.442 4 K N -0.138 120.312 120.400 0.083 0.000 2.032 4 K HA -0.182 4.159 4.320 0.035 0.000 0.209 4 K C 2.103 178.700 176.600 -0.004 0.000 1.048 4 K CA 1.712 58.019 56.287 0.033 0.000 0.927 4 K CB -0.130 32.383 32.500 0.022 0.000 0.712 4 K HN 0.332 nan 8.250 nan 0.000 0.441 5 K N 0.963 121.374 120.400 0.017 0.000 2.148 5 K HA -0.049 4.292 4.320 0.035 0.000 0.204 5 K C 1.970 178.571 176.600 0.003 0.000 1.050 5 K CA 1.541 57.833 56.287 0.009 0.000 0.942 5 K CB -0.685 31.829 32.500 0.024 0.000 0.724 5 K HN 0.195 nan 8.250 nan 0.000 0.446 6 G N 0.232 109.056 108.800 0.040 0.000 2.433 6 G HA2 -0.248 3.733 3.960 0.035 0.000 0.216 6 G HA3 -0.248 3.733 3.960 0.035 0.000 0.216 6 G C 1.671 176.435 174.900 -0.228 0.000 1.186 6 G CA 1.112 46.258 45.100 0.077 0.000 0.779 6 G HN 0.430 nan 8.290 nan 0.000 0.543 7 A N 0.641 123.106 122.820 -0.590 0.000 1.948 7 A HA -0.121 4.220 4.320 0.035 0.000 0.220 7 A C 2.617 179.938 177.584 -0.438 0.000 1.177 7 A CA 3.076 54.440 52.037 -1.122 0.000 0.636 7 A CB -1.105 17.480 19.000 -0.691 0.000 0.815 7 A HN 0.624 nan 8.150 nan 0.000 0.449 8 T N -2.997 111.437 114.554 -0.201 0.000 3.043 8 T HA 0.098 4.469 4.350 0.035 0.000 0.263 8 T C 1.722 176.397 174.700 -0.042 0.000 1.094 8 T CA 1.066 63.115 62.100 -0.085 0.000 1.127 8 T CB -0.246 68.592 68.868 -0.050 0.000 0.905 8 T HN 0.166 nan 8.240 nan 0.000 0.490 9 L N -0.273 120.930 121.223 -0.033 0.000 2.044 9 L HA 0.210 4.571 4.340 0.035 0.000 0.205 9 L C 2.226 179.101 176.870 0.010 0.000 1.075 9 L CA 1.248 56.093 54.840 0.009 0.000 0.747 9 L CB -0.589 41.495 42.059 0.041 0.000 0.903 9 L HN 0.258 nan 8.230 nan 0.000 0.435 10 F N 0.676 120.540 119.950 -0.144 0.000 2.046 10 F HA -0.321 4.226 4.527 0.033 0.000 0.297 10 F C 2.345 178.089 175.800 -0.094 0.000 1.123 10 F CA 2.073 59.999 58.000 -0.124 0.000 1.199 10 F CB -0.250 38.659 39.000 -0.151 0.000 0.972 10 F HN -0.059 nan 8.300 nan 0.000 0.474 11 K N -0.669 119.810 120.400 0.132 0.000 2.089 11 K HA -0.206 4.135 4.320 0.035 0.000 0.210 11 K C 1.862 178.433 176.600 -0.050 0.000 1.048 11 K CA 2.295 58.615 56.287 0.055 0.000 0.926 11 K CB -0.783 31.742 32.500 0.043 0.000 0.714 11 K HN 0.510 nan 8.250 nan 0.000 0.448 12 T N -1.825 112.697 114.554 -0.052 0.000 3.057 12 T HA 0.127 4.498 4.350 0.035 0.000 0.254 12 T C 1.630 176.292 174.700 -0.064 0.000 1.094 12 T CA 0.067 62.141 62.100 -0.044 0.000 1.088 12 T CB 0.219 69.079 68.868 -0.015 0.000 0.934 12 T HN 0.082 nan 8.240 nan 0.000 0.497 13 R N -0.664 119.767 120.500 -0.115 0.000 2.446 13 R HA 0.368 4.729 4.340 0.035 0.000 0.254 13 R C 0.834 176.946 176.300 -0.313 0.000 0.918 13 R CA 0.311 56.349 56.100 -0.103 0.000 1.069 13 R CB 0.397 30.707 30.300 0.016 0.000 1.194 13 R HN 0.414 nan 8.270 nan 0.000 0.534 14 C N -0.759 118.212 119.300 -0.549 0.000 3.836 14 C HA 0.180 4.660 4.460 0.035 0.000 0.470 14 C C 1.958 176.534 174.990 -0.691 0.000 1.496 14 C CA -0.464 58.107 59.018 -0.744 0.000 2.135 14 C CB -0.454 26.533 27.740 -1.255 0.000 3.162 14 C HN 0.251 nan 8.230 nan 0.000 0.666 15 L N 2.246 123.078 121.223 -0.650 0.000 2.042 15 L HA -0.189 4.172 4.340 0.035 0.000 0.210 15 L C 2.663 179.467 176.870 -0.110 0.000 1.076 15 L CA 2.273 56.966 54.840 -0.246 0.000 0.749 15 L CB -0.893 41.137 42.059 -0.050 0.000 0.893 15 L HN 0.491 nan 8.230 nan 0.000 0.432 16 Q N -1.603 118.123 119.800 -0.123 0.000 2.197 16 Q HA -0.281 4.080 4.340 0.035 0.000 0.211 16 Q C 1.790 177.736 176.000 -0.091 0.000 0.993 16 Q CA 2.564 58.320 55.803 -0.080 0.000 0.883 16 Q CB -0.145 28.548 28.738 -0.075 0.000 0.916 16 Q HN 0.696 nan 8.270 nan 0.000 0.418 17 C N -1.181 118.031 119.300 -0.147 0.000 3.270 17 C HA 0.355 4.836 4.460 0.035 0.000 0.369 17 C C 0.287 175.090 174.990 -0.311 0.000 1.326 17 C CA -0.656 58.219 59.018 -0.237 0.000 1.846 17 C CB -0.094 27.447 27.740 -0.331 0.000 2.534 17 C HN 0.453 nan 8.230 nan 0.000 0.649 18 H N 0.500 119.539 119.070 -0.052 0.000 2.821 18 H HA 0.441 5.018 4.556 0.035 0.000 0.373 18 H C -0.461 174.993 175.328 0.209 0.000 1.165 18 H CA 0.216 56.303 56.048 0.065 0.000 1.154 18 H CB 1.949 31.758 29.762 0.078 0.000 1.765 18 H HN 0.208 nan 8.280 nan 0.000 0.549 19 T N -1.400 113.361 114.554 0.344 0.000 2.925 19 T HA 0.375 4.745 4.350 0.035 0.000 0.285 19 T C 1.102 175.939 174.700 0.230 0.000 1.021 19 T CA -0.614 61.648 62.100 0.270 0.000 1.042 19 T CB 1.497 70.458 68.868 0.155 0.000 1.037 19 T HN 0.416 nan 8.240 nan 0.000 0.481 20 V N -2.376 117.602 119.914 0.107 0.000 3.604 20 V HA 0.326 4.466 4.120 0.035 0.000 0.277 20 V C 0.059 176.199 176.094 0.076 0.000 1.399 20 V CA -0.402 61.892 62.300 -0.010 0.000 1.034 20 V CB -0.726 30.930 31.823 -0.278 0.000 0.824 20 V HN 0.791 nan 8.190 nan 0.000 0.439 21 E N 1.873 122.122 120.200 0.082 0.000 2.383 21 E HA 0.366 4.737 4.350 0.035 0.000 0.264 21 E C -0.092 176.485 176.600 -0.038 0.000 1.050 21 E CA -0.482 55.965 56.400 0.079 0.000 0.896 21 E CB 0.401 30.111 29.700 0.017 0.000 0.982 21 E HN 0.267 nan 8.360 nan 0.000 0.424 22 K N 1.496 121.690 120.400 -0.345 0.000 2.430 22 K HA 0.180 4.521 4.320 0.035 0.000 0.280 22 K C 0.879 177.320 176.600 -0.264 0.000 1.063 22 K CA 1.081 56.962 56.287 -0.677 0.000 1.071 22 K CB -0.518 31.531 32.500 -0.751 0.000 0.899 22 K HN 0.726 nan 8.250 nan 0.000 0.473 23 G N 2.528 111.220 108.800 -0.180 0.000 2.159 23 G HA2 -0.223 3.758 3.960 0.035 0.000 0.256 23 G HA3 -0.223 3.758 3.960 0.035 0.000 0.256 23 G C 0.485 175.338 174.900 -0.079 0.000 0.977 23 G CA 0.003 45.035 45.100 -0.113 0.000 0.652 23 G HN 0.983 nan 8.290 nan 0.000 0.531 24 G N 0.680 109.444 108.800 -0.060 0.000 2.483 24 G HA2 0.586 4.567 3.960 0.035 0.000 0.248 24 G HA3 0.586 4.567 3.960 0.035 0.000 0.248 24 G C -1.348 173.532 174.900 -0.034 0.000 1.248 24 G CA -0.169 44.922 45.100 -0.014 0.000 0.838 24 G HN 0.341 nan 8.290 nan 0.000 0.566 25 P HA 0.200 nan 4.420 nan 0.000 0.278 25 P C -0.627 176.691 177.300 0.029 0.000 1.258 25 P CA -0.486 62.589 63.100 -0.042 0.000 0.811 25 P CB 1.195 32.898 31.700 0.004 0.000 1.063 26 H N 0.426 119.533 119.070 0.062 0.000 2.547 26 H HA 0.383 4.960 4.556 0.035 0.000 0.362 26 H C 0.818 176.188 175.328 0.069 0.000 1.181 26 H CA 0.195 56.293 56.048 0.083 0.000 1.376 26 H CB 1.013 30.877 29.762 0.171 0.000 1.488 26 H HN 0.396 nan 8.280 nan 0.000 0.583 27 K N -0.004 120.510 120.400 0.190 0.000 1.757 27 K HA 0.227 4.567 4.320 0.035 0.000 0.294 27 K C 1.507 178.152 176.600 0.073 0.000 0.907 27 K CA -0.658 55.682 56.287 0.088 0.000 0.665 27 K CB 0.323 32.842 32.500 0.031 0.000 3.156 27 K HN 0.071 nan 8.250 nan 0.000 1.117 28 V N 1.438 121.347 119.914 -0.009 0.000 2.287 28 V HA -0.147 3.994 4.120 0.035 0.000 0.248 28 V C 1.142 177.241 176.094 0.009 0.000 1.053 28 V CA 2.059 64.350 62.300 -0.014 0.000 1.027 28 V CB -0.499 31.282 31.823 -0.069 0.000 0.646 28 V HN 0.708 nan 8.190 nan 0.000 0.447 29 G N -0.137 108.519 108.800 -0.240 0.000 2.441 29 G HA2 0.589 4.569 3.960 0.035 0.000 0.334 29 G HA3 0.589 4.569 3.960 0.035 0.000 0.334 29 G C -2.869 171.783 174.900 -0.414 0.000 1.161 29 G CA -1.224 43.541 45.100 -0.558 0.000 0.935 29 G HN 0.170 nan 8.290 nan 0.000 0.488 30 P HA 0.044 nan 4.420 nan 0.000 0.274 30 P C -0.315 177.082 177.300 0.162 0.000 1.246 30 P CA -0.656 62.099 63.100 -0.575 0.000 0.795 30 P CB 1.016 32.098 31.700 -1.030 0.000 1.006 31 N N 1.430 120.459 118.700 0.549 0.000 2.492 31 N HA 0.012 4.773 4.740 0.035 0.000 0.262 31 N C 0.310 175.926 175.510 0.178 0.000 1.202 31 N CA 0.074 53.306 53.050 0.302 0.000 0.926 31 N CB 0.233 38.830 38.487 0.184 0.000 1.078 31 N HN 0.312 nan 8.380 nan 0.000 0.454 32 L N 2.353 123.624 121.223 0.080 0.000 2.769 32 L HA 0.166 4.527 4.340 0.035 0.000 0.240 32 L C 0.675 177.504 176.870 -0.068 0.000 1.163 32 L CA -0.414 54.384 54.840 -0.070 0.000 0.962 32 L CB -0.591 41.321 42.059 -0.245 0.000 1.258 32 L HN 0.604 nan 8.230 nan 0.000 0.513 33 H N 0.468 119.506 119.070 -0.053 0.000 2.815 33 H HA 0.293 4.870 4.556 0.036 0.000 0.350 33 H C 1.336 176.633 175.328 -0.051 0.000 1.080 33 H CA 1.072 57.080 56.048 -0.066 0.000 1.433 33 H CB 0.869 30.605 29.762 -0.045 0.000 1.432 33 H HN 0.260 nan 8.280 nan 0.000 0.592 34 G N 4.078 112.779 108.800 -0.166 0.000 2.168 34 G HA2 -0.362 3.619 3.960 0.035 0.000 0.257 34 G HA3 -0.362 3.619 3.960 0.035 0.000 0.257 34 G C 1.065 175.925 174.900 -0.067 0.000 0.997 34 G CA 0.629 45.704 45.100 -0.041 0.000 0.708 34 G HN 0.671 nan 8.290 nan 0.000 0.520 35 I N -0.197 120.250 120.570 -0.204 0.000 2.264 35 I HA 0.149 4.339 4.170 0.035 0.000 0.248 35 I C 1.253 177.221 176.117 -0.250 0.000 1.111 35 I CA 0.676 61.798 61.300 -0.296 0.000 1.382 35 I CB -0.173 37.466 38.000 -0.602 0.000 1.060 35 I HN 0.178 nan 8.210 nan 0.000 0.418 36 F N 1.190 121.105 119.950 -0.059 0.000 2.538 36 F HA 0.404 4.950 4.527 0.031 0.000 0.371 36 F C 1.645 177.433 175.800 -0.019 0.000 1.087 36 F CA 0.471 58.453 58.000 -0.030 0.000 1.250 36 F CB 0.094 39.045 39.000 -0.082 0.000 1.110 36 F HN 0.207 nan 8.300 nan 0.000 0.570 37 G N 1.998 110.900 108.800 0.170 0.000 2.284 37 G HA2 -0.310 3.671 3.960 0.035 0.000 0.247 37 G HA3 -0.310 3.671 3.960 0.035 0.000 0.247 37 G C 0.646 175.496 174.900 -0.083 0.000 1.012 37 G CA 0.065 45.180 45.100 0.025 0.000 0.618 37 G HN 0.688 nan 8.290 nan 0.000 0.521 38 R N 0.612 121.110 120.500 -0.003 0.000 2.577 38 R HA 0.584 4.945 4.340 0.035 0.000 0.269 38 R C 0.111 176.362 176.300 -0.082 0.000 1.084 38 R CA -0.433 55.658 56.100 -0.016 0.000 1.163 38 R CB 0.280 30.628 30.300 0.080 0.000 1.100 38 R HN 0.518 nan 8.270 nan 0.000 0.547 39 H N -0.591 118.454 119.070 -0.041 0.000 2.496 39 H HA 0.178 4.753 4.556 0.032 0.000 0.342 39 H C -0.136 175.047 175.328 -0.242 0.000 1.170 39 H CA -0.302 55.611 56.048 -0.225 0.000 1.274 39 H CB 1.468 31.121 29.762 -0.182 0.000 1.538 39 H HN 0.649 nan 8.280 nan 0.000 0.542 40 S N 0.598 116.086 115.700 -0.352 0.000 2.562 40 S HA 0.306 4.797 4.470 0.035 0.000 0.281 40 S C 1.204 175.590 174.600 -0.357 0.000 1.333 40 S CA -0.173 57.877 58.200 -0.249 0.000 1.052 40 S CB 0.508 63.482 63.200 -0.378 0.000 0.884 40 S HN 1.179 nan 8.310 nan 0.000 0.506 41 G N 1.907 110.247 108.800 -0.767 0.000 2.198 41 G HA2 -0.196 3.785 3.960 0.035 0.000 0.257 41 G HA3 -0.196 3.785 3.960 0.035 0.000 0.257 41 G C 0.271 174.888 174.900 -0.472 0.000 1.042 41 G CA 0.262 44.555 45.100 -1.345 0.000 0.791 41 G HN 0.734 nan 8.290 nan 0.000 0.502 42 Q N -1.328 118.406 119.800 -0.111 0.000 2.149 42 Q HA 0.483 4.843 4.340 0.035 0.000 0.221 42 Q C 0.964 177.108 176.000 0.240 0.000 0.807 42 Q CA 0.515 56.381 55.803 0.106 0.000 1.000 42 Q CB 1.301 30.084 28.738 0.074 0.000 1.157 42 Q HN 0.996 nan 8.270 nan 0.000 0.487 43 A N 2.281 125.348 122.820 0.412 0.000 2.362 43 A HA 0.314 4.655 4.320 0.035 0.000 0.276 43 A C 0.258 178.070 177.584 0.380 0.000 1.153 43 A CA -0.403 51.854 52.037 0.367 0.000 0.813 43 A CB 0.134 19.353 19.000 0.365 0.000 1.081 43 A HN 0.254 nan 8.150 nan 0.000 0.507 44 E N 1.749 122.128 120.200 0.299 0.000 2.343 44 E HA 0.514 4.885 4.350 0.035 0.000 0.269 44 E C 0.700 177.490 176.600 0.316 0.000 1.047 44 E CA -0.332 56.218 56.400 0.250 0.000 0.874 44 E CB 0.685 30.481 29.700 0.159 0.000 1.033 44 E HN 1.535 nan 8.360 nan 0.000 0.409 45 G N 1.245 110.183 108.800 0.230 0.000 2.132 45 G HA2 -0.316 3.664 3.960 0.035 0.000 0.234 45 G HA3 -0.316 3.664 3.960 0.035 0.000 0.234 45 G C -0.775 174.290 174.900 0.275 0.000 0.989 45 G CA 0.436 45.666 45.100 0.217 0.000 0.676 45 G HN 0.605 nan 8.290 nan 0.000 0.522 46 Y N 0.551 120.855 120.300 0.006 0.000 2.406 46 Y HA 0.638 5.209 4.550 0.035 0.000 0.340 46 Y C -0.046 175.697 175.900 -0.261 0.000 0.975 46 Y CA -0.540 57.381 58.100 -0.299 0.000 1.056 46 Y CB 2.160 40.089 38.460 -0.886 0.000 1.210 46 Y HN 0.256 nan 8.280 nan 0.000 0.448 47 S N 6.212 121.420 115.700 -0.820 0.000 2.404 47 S HA 0.417 4.907 4.470 0.035 0.000 0.309 47 S C -1.318 173.025 174.600 -0.428 0.000 1.076 47 S CA -0.222 57.717 58.200 -0.435 0.000 1.095 47 S CB -0.419 62.574 63.200 -0.345 0.000 0.972 47 S HN 0.564 nan 8.310 nan 0.000 0.484 48 Y N 2.416 122.777 120.300 0.102 0.000 2.376 48 Y HA 0.352 4.925 4.550 0.037 0.000 0.325 48 Y C 1.547 177.514 175.900 0.111 0.000 1.199 48 Y CA -0.691 57.559 58.100 0.249 0.000 1.206 48 Y CB 0.897 39.502 38.460 0.241 0.000 1.229 48 Y HN 0.639 nan 8.280 nan 0.000 0.480 49 T N -2.229 112.504 114.554 0.298 0.000 2.802 49 T HA 0.001 4.372 4.350 0.035 0.000 0.305 49 T C 0.592 175.373 174.700 0.135 0.000 1.053 49 T CA -0.471 61.732 62.100 0.172 0.000 1.058 49 T CB 0.616 69.576 68.868 0.154 0.000 0.988 49 T HN 0.566 nan 8.240 nan 0.000 0.539 50 D N 1.094 121.542 120.400 0.082 0.000 2.084 50 D HA -0.059 4.602 4.640 0.035 0.000 0.194 50 D C 2.447 178.765 176.300 0.029 0.000 0.990 50 D CA 1.846 55.874 54.000 0.046 0.000 0.826 50 D CB -0.995 39.823 40.800 0.030 0.000 0.971 50 D HN 0.750 nan 8.370 nan 0.000 0.453 51 A N 0.961 123.805 122.820 0.040 0.000 1.903 51 A HA -0.239 4.102 4.320 0.035 0.000 0.219 51 A C 2.380 179.968 177.584 0.008 0.000 1.191 51 A CA 1.485 53.538 52.037 0.027 0.000 0.638 51 A CB -0.963 18.072 19.000 0.058 0.000 0.823 51 A HN 0.318 nan 8.150 nan 0.000 0.451 52 I N -0.629 119.967 120.570 0.043 0.000 2.202 52 I HA -0.209 3.982 4.170 0.035 0.000 0.242 52 I C 2.350 178.395 176.117 -0.120 0.000 1.091 52 I CA 1.311 62.605 61.300 -0.010 0.000 1.368 52 I CB -0.134 37.917 38.000 0.086 0.000 1.058 52 I HN 0.372 nan 8.210 nan 0.000 0.410 53 I N 0.613 121.112 120.570 -0.117 0.000 2.151 53 I HA -0.352 3.839 4.170 0.035 0.000 0.243 53 I C 2.397 178.434 176.117 -0.134 0.000 1.080 53 I CA 1.390 62.600 61.300 -0.151 0.000 1.339 53 I CB -0.428 37.524 38.000 -0.079 0.000 1.039 53 I HN 0.188 nan 8.210 nan 0.000 0.409 54 K N 0.968 121.313 120.400 -0.093 0.000 2.152 54 K HA -0.225 4.116 4.320 0.035 0.000 0.206 54 K C 1.916 178.446 176.600 -0.117 0.000 1.048 54 K CA 1.335 57.569 56.287 -0.088 0.000 0.933 54 K CB -0.282 32.184 32.500 -0.056 0.000 0.721 54 K HN 0.050 nan 8.250 nan 0.000 0.447 55 K N 0.852 121.167 120.400 -0.141 0.000 2.167 55 K HA -0.021 4.319 4.320 0.035 0.000 0.203 55 K C -0.134 176.336 176.600 -0.217 0.000 1.052 55 K CA 0.678 56.854 56.287 -0.185 0.000 0.956 55 K CB -0.154 32.221 32.500 -0.208 0.000 0.735 55 K HN 0.298 nan 8.250 nan 0.000 0.451 56 N N 0.525 119.085 118.700 -0.234 0.000 2.650 56 N HA -0.163 4.598 4.740 0.035 0.000 0.272 56 N C -1.354 174.007 175.510 -0.249 0.000 1.058 56 N CA 0.181 53.084 53.050 -0.245 0.000 0.765 56 N CB -0.459 37.895 38.487 -0.223 0.000 0.902 56 N HN -0.025 nan 8.380 nan 0.000 0.551 57 V N 3.257 122.916 119.914 -0.426 0.000 2.498 57 V HA 0.217 4.358 4.120 0.035 0.000 0.279 57 V C 0.955 176.689 176.094 -0.600 0.000 1.048 57 V CA -0.490 61.483 62.300 -0.545 0.000 0.967 57 V CB 1.679 32.972 31.823 -0.885 0.000 0.988 57 V HN 0.314 nan 8.190 nan 0.000 0.473 58 L N 5.241 126.275 121.223 -0.315 0.000 2.331 58 L HA 0.342 4.703 4.340 0.035 0.000 0.278 58 L C -0.690 176.080 176.870 -0.168 0.000 1.106 58 L CA -0.038 54.634 54.840 -0.280 0.000 0.824 58 L CB 0.889 42.836 42.059 -0.187 0.000 1.142 58 L HN 0.729 nan 8.230 nan 0.000 0.443 59 W N 5.312 126.558 121.300 -0.090 0.000 2.308 59 W HA 0.252 4.932 4.660 0.034 0.000 0.311 59 W C -0.062 176.544 176.519 0.145 0.000 1.088 59 W CA -0.713 56.604 57.345 -0.047 0.000 1.309 59 W CB 1.041 30.390 29.460 -0.184 0.000 1.229 59 W HN 0.548 nan 8.180 nan 0.000 0.427 60 D N -0.313 120.383 120.400 0.494 0.000 2.579 60 D HA 0.187 4.847 4.640 0.035 0.000 0.257 60 D C 0.670 177.104 176.300 0.224 0.000 1.176 60 D CA -0.713 53.478 54.000 0.318 0.000 0.914 60 D CB 1.020 41.887 40.800 0.112 0.000 1.431 60 D HN 0.415 nan 8.370 nan 0.000 0.454 61 E N 0.568 120.681 120.200 -0.145 0.000 2.085 61 E HA -0.227 4.144 4.350 0.035 0.000 0.194 61 E C 1.059 177.516 176.600 -0.238 0.000 0.994 61 E CA 1.349 57.513 56.400 -0.394 0.000 0.801 61 E CB -0.475 28.669 29.700 -0.927 0.000 0.743 61 E HN 0.379 nan 8.360 nan 0.000 0.453 62 N N 0.808 119.457 118.700 -0.085 0.000 2.069 62 N HA -0.172 4.589 4.740 0.035 0.000 0.191 62 N C 1.503 177.031 175.510 0.030 0.000 1.031 62 N CA 1.348 54.402 53.050 0.006 0.000 0.852 62 N CB -0.566 37.948 38.487 0.046 0.000 1.018 62 N HN 0.197 nan 8.380 nan 0.000 0.423 63 N N 0.546 119.291 118.700 0.074 0.000 2.171 63 N HA -0.068 4.693 4.740 0.035 0.000 0.184 63 N C 1.590 177.164 175.510 0.106 0.000 1.021 63 N CA 0.636 53.740 53.050 0.090 0.000 0.854 63 N CB -0.100 38.511 38.487 0.206 0.000 0.994 63 N HN 0.170 nan 8.380 nan 0.000 0.426 64 M N 0.274 119.992 119.600 0.196 0.000 2.374 64 M HA -0.014 4.487 4.480 0.035 0.000 0.264 64 M C 2.066 178.388 176.300 0.038 0.000 1.067 64 M CA 1.126 56.488 55.300 0.104 0.000 1.103 64 M CB -0.338 32.312 32.600 0.083 0.000 1.402 64 M HN -0.048 nan 8.290 nan 0.000 0.444 65 S N 0.166 115.870 115.700 0.006 0.000 2.357 65 S HA -0.104 4.387 4.470 0.035 0.000 0.221 65 S C 1.773 176.380 174.600 0.011 0.000 1.031 65 S CA 1.401 59.613 58.200 0.020 0.000 0.982 65 S CB -0.332 62.895 63.200 0.044 0.000 0.853 65 S HN 0.713 nan 8.310 nan 0.000 0.458 66 E N -0.074 120.091 120.200 -0.057 0.000 2.107 66 E HA -0.162 4.209 4.350 0.035 0.000 0.191 66 E C 1.906 178.428 176.600 -0.130 0.000 0.982 66 E CA 0.897 57.236 56.400 -0.100 0.000 0.809 66 E CB -0.836 28.804 29.700 -0.101 0.000 0.756 66 E HN 0.804 nan 8.360 nan 0.000 0.459 67 Y N 2.075 122.147 120.300 -0.380 0.000 2.207 67 Y HA -0.151 4.417 4.550 0.030 0.000 0.287 67 Y C 2.262 178.187 175.900 0.041 0.000 1.156 67 Y CA 1.186 59.203 58.100 -0.139 0.000 1.182 67 Y CB -0.049 38.454 38.460 0.071 0.000 0.979 67 Y HN -0.088 nan 8.280 nan 0.000 0.521 68 L N -0.594 120.649 121.223 0.034 0.000 2.201 68 L HA -0.190 4.171 4.340 0.035 0.000 0.212 68 L C 2.164 179.083 176.870 0.082 0.000 1.105 68 L CA 1.594 56.462 54.840 0.045 0.000 0.775 68 L CB -0.769 41.326 42.059 0.060 0.000 0.913 68 L HN 0.309 nan 8.230 nan 0.000 0.440 69 T N -1.168 113.411 114.554 0.042 0.000 2.821 69 T HA -0.104 4.267 4.350 0.035 0.000 0.267 69 T C 0.999 175.697 174.700 -0.004 0.000 1.046 69 T CA 0.921 63.038 62.100 0.027 0.000 1.139 69 T CB -0.034 68.855 68.868 0.035 0.000 0.871 69 T HN 0.205 nan 8.240 nan 0.000 0.454 70 N N 1.039 119.748 118.700 0.014 0.000 3.112 70 N HA 0.167 4.928 4.740 0.035 0.000 0.231 70 N C -3.239 172.313 175.510 0.069 0.000 1.385 70 N CA -0.750 52.306 53.050 0.010 0.000 0.790 70 N CB 1.882 40.389 38.487 0.033 0.000 1.563 70 N HN 0.027 nan 8.380 nan 0.000 0.613 74 Y N 2.091 122.481 120.300 0.151 0.000 2.139 74 Y HA 0.099 4.660 4.550 0.017 0.000 0.282 74 Y C 0.170 176.175 175.900 0.176 0.000 1.179 74 Y CA 2.226 60.442 58.100 0.194 0.000 1.161 74 Y CB 0.228 38.880 38.460 0.320 0.000 0.970 74 Y HN 0.148 nan 8.280 nan 0.000 0.511 75 I N 0.724 121.410 120.570 0.194 0.000 2.583 75 I HA 0.313 4.504 4.170 0.035 0.000 0.276 75 I C -2.794 173.406 176.117 0.137 0.000 1.089 75 I CA -2.088 59.279 61.300 0.111 0.000 1.103 75 I CB 1.471 39.577 38.000 0.176 0.000 1.209 75 I HN -0.173 nan 8.210 nan 0.000 0.484 76 P HA 0.247 nan 4.420 nan 0.000 0.271 76 P C 1.073 178.415 177.300 0.070 0.000 1.216 76 P CA 0.600 63.742 63.100 0.070 0.000 0.776 76 P CB 1.052 32.776 31.700 0.041 0.000 0.881 77 G N 0.998 109.845 108.800 0.079 0.000 2.234 77 G HA2 -0.241 3.739 3.960 0.035 0.000 0.235 77 G HA3 -0.241 3.739 3.960 0.035 0.000 0.235 77 G C 0.554 175.521 174.900 0.113 0.000 0.997 77 G CA 0.184 45.331 45.100 0.078 0.000 0.623 77 G HN 0.800 nan 8.290 nan 0.000 0.514 78 T N 1.436 116.083 114.554 0.155 0.000 2.946 78 T HA 0.372 4.743 4.350 0.035 0.000 0.311 78 T C 1.755 176.562 174.700 0.178 0.000 1.063 78 T CA 1.194 63.421 62.100 0.211 0.000 1.139 78 T CB 0.494 69.561 68.868 0.333 0.000 0.994 78 T HN 0.615 nan 8.240 nan 0.000 0.547 79 K N 4.353 124.866 120.400 0.187 0.000 2.444 79 K HA 0.100 4.440 4.320 0.035 0.000 0.193 79 K C 0.932 177.621 176.600 0.148 0.000 1.024 79 K CA -0.124 56.251 56.287 0.146 0.000 1.077 79 K CB -0.102 32.477 32.500 0.133 0.000 0.833 79 K HN 0.597 nan 8.250 nan 0.000 0.517 80 M N 2.533 122.249 119.600 0.192 0.000 2.435 80 M HA 0.066 4.567 4.480 0.035 0.000 0.338 80 M C -0.245 176.138 176.300 0.139 0.000 1.628 80 M CA 0.109 55.513 55.300 0.173 0.000 1.215 80 M CB 0.540 33.271 32.600 0.219 0.000 1.905 80 M HN 0.251 nan 8.290 nan 0.000 0.457 81 A N 6.777 129.666 122.820 0.115 0.000 3.091 81 A HA 0.315 4.655 4.320 0.035 0.000 0.264 81 A C -0.886 176.800 177.584 0.170 0.000 1.673 81 A CA -0.324 51.775 52.037 0.105 0.000 1.362 81 A CB -0.799 18.242 19.000 0.068 0.000 1.137 81 A HN 0.809 nan 8.150 nan 0.000 0.617 82 F N 0.451 120.381 119.950 -0.033 0.000 2.539 82 F HA 0.564 5.111 4.527 0.032 0.000 0.318 82 F C 0.935 176.699 175.800 -0.059 0.000 1.135 82 F CA -0.236 57.731 58.000 -0.055 0.000 0.915 82 F CB 1.392 40.349 39.000 -0.073 0.000 1.176 82 F HN 0.272 nan 8.300 nan 0.000 0.440 83 G N 2.983 111.460 108.800 -0.538 0.000 2.453 83 G HA2 0.332 4.313 3.960 0.035 0.000 0.215 83 G HA3 0.332 4.313 3.960 0.035 0.000 0.215 83 G C 0.572 175.104 174.900 -0.614 0.000 1.201 83 G CA 0.758 45.581 45.100 -0.461 0.000 0.784 83 G HN 1.550 nan 8.290 nan 0.000 0.545 84 G N -1.920 106.131 108.800 -1.249 0.000 2.369 84 G HA2 0.268 4.249 3.960 0.035 0.000 0.295 84 G HA3 0.268 4.249 3.960 0.035 0.000 0.295 84 G C -1.508 173.064 174.900 -0.547 0.000 1.298 84 G CA -0.734 43.891 45.100 -0.790 0.000 0.940 84 G HN 0.534 nan 8.290 nan 0.000 0.536 85 L N 1.145 122.312 121.223 -0.095 0.000 2.457 85 L HA 0.322 4.683 4.340 0.035 0.000 0.252 85 L C 0.880 177.762 176.870 0.021 0.000 1.132 85 L CA -0.945 53.924 54.840 0.049 0.000 0.938 85 L CB 1.344 43.527 42.059 0.207 0.000 1.246 85 L HN 0.490 nan 8.230 nan 0.000 0.476 86 K N 0.412 120.804 120.400 -0.014 0.000 2.296 86 K HA 0.075 4.416 4.320 0.035 0.000 0.200 86 K C 0.395 177.006 176.600 0.017 0.000 1.048 86 K CA 0.583 56.868 56.287 -0.004 0.000 0.966 86 K CB -0.078 32.410 32.500 -0.018 0.000 0.754 86 K HN 0.293 nan 8.250 nan 0.000 0.466 87 K N 2.076 122.490 120.400 0.023 0.000 2.349 87 K HA 0.030 4.371 4.320 0.035 0.000 0.288 87 K C 0.951 177.581 176.600 0.050 0.000 1.058 87 K CA -0.014 56.292 56.287 0.031 0.000 0.953 87 K CB 1.135 33.653 32.500 0.028 0.000 0.997 87 K HN 0.160 nan 8.250 nan 0.000 0.477 88 E N 4.233 124.462 120.200 0.049 0.000 2.110 88 E HA -0.238 4.132 4.350 0.035 0.000 0.193 88 E C 1.616 178.257 176.600 0.069 0.000 0.988 88 E CA 1.460 57.900 56.400 0.067 0.000 0.804 88 E CB 0.253 29.986 29.700 0.054 0.000 0.745 88 E HN 0.577 nan 8.360 nan 0.000 0.458 89 K N 0.509 120.936 120.400 0.045 0.000 2.032 89 K HA -0.197 4.144 4.320 0.035 0.000 0.209 89 K C 1.534 178.169 176.600 0.060 0.000 1.048 89 K CA 1.937 58.247 56.287 0.037 0.000 0.927 89 K CB -0.233 32.279 32.500 0.020 0.000 0.712 89 K HN 0.032 nan 8.250 nan 0.000 0.441 90 D N 0.933 121.372 120.400 0.065 0.000 2.117 90 D HA -0.117 4.543 4.640 0.035 0.000 0.198 90 D C 2.177 178.544 176.300 0.112 0.000 0.982 90 D CA 0.985 55.032 54.000 0.079 0.000 0.828 90 D CB -0.189 40.654 40.800 0.071 0.000 0.967 90 D HN 0.317 nan 8.370 nan 0.000 0.464 91 R N 0.598 121.171 120.500 0.123 0.000 2.083 91 R HA -0.108 4.252 4.340 0.035 0.000 0.237 91 R C 2.012 178.447 176.300 0.225 0.000 1.137 91 R CA 1.004 57.195 56.100 0.152 0.000 0.951 91 R CB -0.224 30.161 30.300 0.141 0.000 0.851 91 R HN 0.185 nan 8.270 nan 0.000 0.434 92 N N 0.802 119.640 118.700 0.230 0.000 2.058 92 N HA -0.147 4.614 4.740 0.035 0.000 0.191 92 N C 1.323 176.993 175.510 0.266 0.000 1.037 92 N CA 1.372 54.615 53.050 0.321 0.000 0.848 92 N CB -0.575 37.962 38.487 0.083 0.000 1.021 92 N HN 0.169 nan 8.380 nan 0.000 0.422 93 D N 0.919 121.414 120.400 0.159 0.000 2.103 93 D HA -0.151 4.510 4.640 0.035 0.000 0.190 93 D C 2.109 178.525 176.300 0.195 0.000 0.997 93 D CA 0.645 54.730 54.000 0.143 0.000 0.833 93 D CB -0.614 40.244 40.800 0.096 0.000 0.961 93 D HN 0.120 nan 8.370 nan 0.000 0.447 94 L N 0.920 122.255 121.223 0.187 0.000 2.013 94 L HA -0.154 4.207 4.340 0.035 0.000 0.212 94 L C 2.187 179.199 176.870 0.237 0.000 1.073 94 L CA 1.491 56.461 54.840 0.218 0.000 0.753 94 L CB -0.512 41.650 42.059 0.172 0.000 0.890 94 L HN 0.039 nan 8.230 nan 0.000 0.432 95 I N -1.123 119.566 120.570 0.198 0.000 2.394 95 I HA -0.243 3.947 4.170 0.035 0.000 0.251 95 I C 2.085 178.271 176.117 0.115 0.000 1.136 95 I CA 1.375 62.744 61.300 0.114 0.000 1.425 95 I CB -0.604 37.329 38.000 -0.111 0.000 1.079 95 I HN 0.304 nan 8.210 nan 0.000 0.425 96 T N -0.092 114.598 114.554 0.228 0.000 2.821 96 T HA -0.232 4.139 4.350 0.035 0.000 0.267 96 T C 1.761 176.523 174.700 0.103 0.000 1.046 96 T CA 1.342 63.552 62.100 0.183 0.000 1.139 96 T CB -0.407 68.577 68.868 0.193 0.000 0.871 96 T HN 0.337 nan 8.240 nan 0.000 0.454 97 Y N 1.860 122.190 120.300 0.050 0.000 2.163 97 Y HA -0.021 4.550 4.550 0.034 0.000 0.288 97 Y C 1.936 177.822 175.900 -0.024 0.000 1.136 97 Y CA 1.069 59.172 58.100 0.005 0.000 1.147 97 Y CB -0.522 37.941 38.460 0.006 0.000 0.987 97 Y HN 0.103 nan 8.280 nan 0.000 0.509 98 L N 0.441 121.609 121.223 -0.092 0.000 2.109 98 L HA -0.175 4.186 4.340 0.035 0.000 0.207 98 L C 2.582 179.474 176.870 0.037 0.000 1.086 98 L CA 1.688 56.457 54.840 -0.118 0.000 0.760 98 L CB -0.695 41.388 42.059 0.041 0.000 0.910 98 L HN 0.101 nan 8.230 nan 0.000 0.437 99 K N 0.426 120.851 120.400 0.042 0.000 2.113 99 K HA -0.215 4.125 4.320 0.035 0.000 0.208 99 K C 2.029 178.543 176.600 -0.143 0.000 1.047 99 K CA 1.333 57.518 56.287 -0.169 0.000 0.928 99 K CB 0.151 32.479 32.500 -0.287 0.000 0.716 99 K HN 0.199 nan 8.250 nan 0.000 0.446 100 K N -0.199 120.086 120.400 -0.191 0.000 2.044 100 K HA -0.005 4.336 4.320 0.035 0.000 0.204 100 K C 2.175 178.601 176.600 -0.290 0.000 1.045 100 K CA 1.194 57.350 56.287 -0.219 0.000 0.951 100 K CB -0.198 32.188 32.500 -0.191 0.000 0.738 100 K HN 0.210 nan 8.250 nan 0.000 0.443 101 A N 0.918 123.442 122.820 -0.493 0.000 1.935 101 A HA -0.067 4.273 4.320 0.035 0.000 0.214 101 A C 2.135 179.491 177.584 -0.380 0.000 1.178 101 A CA 0.795 52.565 52.037 -0.446 0.000 0.640 101 A CB -0.603 18.017 19.000 -0.634 0.000 0.825 101 A HN 0.388 nan 8.150 nan 0.000 0.447 102 C N 0.980 120.022 119.300 -0.430 0.000 2.511 102 C HA 0.253 4.733 4.460 0.035 0.000 0.300 102 C C 1.020 175.566 174.990 -0.740 0.000 1.393 102 C CA -0.216 58.432 59.018 -0.616 0.000 1.637 102 C CB -2.211 25.287 27.740 -0.403 0.000 1.637 102 C HN 0.604 nan 8.230 nan 0.000 0.595 103 E N 0.000 119.923 120.200 -0.461 0.000 2.725 103 E HA 0.000 4.371 4.350 0.035 0.000 0.291 103 E CA 0.000 56.250 56.400 -0.250 0.000 0.976 103 E CB 0.000 29.629 29.700 -0.119 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440