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 2e66_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIVYTTFPD WESAEKVVKT LLKERLIACA NLREHRAFYW WEGKIEEDKE DATA SEQUENCE VGAILKTREA LWEELKERIK ELHPYDVPAI IRIDVDDVNE DYLKWLIEET DATA SEQUENCE KK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 I N -0.089 120.520 120.570 0.065 0.000 3.095 2 I HA 0.848 5.015 4.170 -0.005 0.000 0.310 2 I C -1.371 174.790 176.117 0.073 0.000 1.196 2 I CA -1.244 60.076 61.300 0.034 0.000 0.985 2 I CB 2.502 40.496 38.000 -0.011 0.000 1.250 2 I HN 0.910 nan 8.210 nan 0.000 0.446 3 I N 1.399 122.000 120.570 0.051 0.000 2.509 3 I HA 0.782 4.948 4.170 -0.005 0.000 0.293 3 I C -1.265 174.911 176.117 0.099 0.000 1.020 3 I CA -1.034 60.322 61.300 0.093 0.000 1.088 3 I CB 1.993 40.040 38.000 0.078 0.000 1.267 3 I HN 0.361 nan 8.210 nan 0.000 0.430 4 V N 5.860 125.875 119.914 0.167 0.000 2.448 4 V HA 0.335 4.451 4.120 -0.005 0.000 0.295 4 V C -1.079 175.166 176.094 0.251 0.000 1.025 4 V CA -0.556 61.872 62.300 0.213 0.000 0.859 4 V CB 1.529 33.535 31.823 0.305 0.000 0.988 4 V HN 0.665 nan 8.190 nan 0.000 0.431 5 Y N 3.684 124.035 120.300 0.085 0.000 2.331 5 Y HA 0.709 5.256 4.550 -0.005 0.000 0.338 5 Y C 0.132 176.062 175.900 0.050 0.000 0.992 5 Y CA -0.025 58.114 58.100 0.066 0.000 1.121 5 Y CB 1.801 40.283 38.460 0.036 0.000 1.184 5 Y HN 0.690 nan 8.280 nan 0.000 0.469 6 T N 3.717 118.003 114.554 -0.446 0.000 2.883 6 T HA 0.620 4.967 4.350 -0.005 0.000 0.301 6 T C -1.127 173.176 174.700 -0.661 0.000 1.158 6 T CA -0.358 61.458 62.100 -0.474 0.000 1.007 6 T CB 1.143 69.834 68.868 -0.296 0.000 1.186 6 T HN 0.792 nan 8.240 nan 0.000 0.499 7 T N 0.687 114.911 114.554 -0.550 0.000 2.908 7 T HA 0.826 5.172 4.350 -0.005 0.000 0.290 7 T C -1.234 173.138 174.700 -0.547 0.000 1.034 7 T CA -0.593 61.273 62.100 -0.392 0.000 1.010 7 T CB 1.048 69.860 68.868 -0.093 0.000 1.068 7 T HN 0.357 nan 8.240 nan 0.000 0.481 8 F N 1.873 121.670 119.950 -0.255 0.000 2.577 8 F HA 0.522 5.045 4.527 -0.006 0.000 0.318 8 F C -1.534 174.035 175.800 -0.385 0.000 1.065 8 F CA -2.471 55.248 58.000 -0.467 0.000 0.929 8 F CB 2.394 41.104 39.000 -0.485 0.000 1.237 8 F HN 0.355 nan 8.300 nan 0.000 0.468 9 P HA -0.035 nan 4.420 nan 0.000 0.223 9 P C -0.795 176.452 177.300 -0.088 0.000 1.151 9 P CA 1.288 64.356 63.100 -0.053 0.000 0.787 9 P CB 0.227 31.926 31.700 -0.000 0.000 0.788 10 D N -4.178 116.138 120.400 -0.141 0.000 2.692 10 D HA 0.108 4.744 4.640 -0.005 0.000 0.290 10 D C 0.060 176.235 176.300 -0.210 0.000 1.281 10 D CA -0.809 53.109 54.000 -0.138 0.000 0.804 10 D CB -0.448 40.328 40.800 -0.039 0.000 1.331 10 D HN -0.229 nan 8.370 nan 0.000 0.432 11 W N 0.033 121.269 121.300 -0.107 0.000 2.388 11 W HA 0.060 4.716 4.660 -0.007 0.000 0.294 11 W C 2.203 178.614 176.519 -0.181 0.000 1.212 11 W CA 1.071 58.334 57.345 -0.136 0.000 1.271 11 W CB 0.046 29.450 29.460 -0.093 0.000 1.126 11 W HN 0.643 nan 8.180 nan 0.000 0.535 12 E N 0.577 120.816 120.200 0.065 0.000 2.038 12 E HA -0.274 4.073 4.350 -0.005 0.000 0.195 12 E C 2.314 178.826 176.600 -0.146 0.000 1.000 12 E CA 2.434 58.818 56.400 -0.026 0.000 0.803 12 E CB -0.286 29.398 29.700 -0.026 0.000 0.750 12 E HN 0.217 nan 8.360 nan 0.000 0.448 13 S N 0.577 116.146 115.700 -0.218 0.000 2.368 13 S HA -0.102 4.364 4.470 -0.005 0.000 0.224 13 S C 2.256 176.404 174.600 -0.754 0.000 1.029 13 S CA 1.051 59.035 58.200 -0.360 0.000 0.988 13 S CB -0.479 62.548 63.200 -0.289 0.000 0.838 13 S HN 0.409 nan 8.310 nan 0.000 0.462 14 A N 2.050 124.306 122.820 -0.939 0.000 1.873 14 A HA -0.171 4.146 4.320 -0.005 0.000 0.218 14 A C 2.217 179.348 177.584 -0.755 0.000 1.193 14 A CA 1.803 52.968 52.037 -1.454 0.000 0.629 14 A CB -0.943 17.577 19.000 -0.801 0.000 0.826 14 A HN 0.669 nan 8.150 nan 0.000 0.447 15 E N -0.776 119.229 120.200 -0.323 0.000 2.077 15 E HA -0.207 4.140 4.350 -0.005 0.000 0.193 15 E C 2.165 178.660 176.600 -0.174 0.000 0.989 15 E CA 1.397 57.713 56.400 -0.141 0.000 0.800 15 E CB -0.130 29.566 29.700 -0.006 0.000 0.746 15 E HN 0.664 nan 8.360 nan 0.000 0.452 16 K N 0.773 121.050 120.400 -0.205 0.000 2.026 16 K HA -0.160 4.157 4.320 -0.005 0.000 0.208 16 K C 2.074 178.573 176.600 -0.169 0.000 1.048 16 K CA 1.319 57.511 56.287 -0.159 0.000 0.929 16 K CB -0.007 32.406 32.500 -0.146 0.000 0.713 16 K HN -0.049 nan 8.250 nan 0.000 0.439 17 V N 1.328 121.078 119.914 -0.273 0.000 2.295 17 V HA -0.239 3.878 4.120 -0.005 0.000 0.246 17 V C 2.388 178.421 176.094 -0.102 0.000 1.049 17 V CA 1.813 64.004 62.300 -0.181 0.000 1.024 17 V CB -0.330 31.379 31.823 -0.190 0.000 0.648 17 V HN 0.444 nan 8.190 nan 0.000 0.447 18 V N -1.402 118.424 119.914 -0.147 0.000 2.407 18 V HA -0.246 3.871 4.120 -0.005 0.000 0.248 18 V C 2.234 178.319 176.094 -0.016 0.000 1.055 18 V CA 2.027 64.307 62.300 -0.034 0.000 1.049 18 V CB -0.959 30.851 31.823 -0.021 0.000 0.662 18 V HN 0.479 nan 8.190 nan 0.000 0.455 19 K N 0.347 120.722 120.400 -0.041 0.000 2.097 19 K HA -0.064 4.253 4.320 -0.005 0.000 0.205 19 K C 2.323 178.912 176.600 -0.018 0.000 1.050 19 K CA 1.783 58.057 56.287 -0.020 0.000 0.938 19 K CB -0.455 32.029 32.500 -0.028 0.000 0.718 19 K HN 0.561 nan 8.250 nan 0.000 0.442 20 T N 1.975 116.512 114.554 -0.029 0.000 2.746 20 T HA -0.082 4.265 4.350 -0.005 0.000 0.267 20 T C 1.823 176.518 174.700 -0.009 0.000 1.039 20 T CA 0.987 63.075 62.100 -0.021 0.000 1.142 20 T CB -0.153 68.699 68.868 -0.026 0.000 0.866 20 T HN 0.100 nan 8.240 nan 0.000 0.444 21 L N 0.365 121.589 121.223 0.001 0.000 2.046 21 L HA -0.072 4.265 4.340 -0.005 0.000 0.208 21 L C 2.508 179.383 176.870 0.008 0.000 1.077 21 L CA 1.161 56.010 54.840 0.014 0.000 0.747 21 L CB -0.634 41.449 42.059 0.039 0.000 0.896 21 L HN 0.251 nan 8.230 nan 0.000 0.432 22 L N -0.508 120.722 121.223 0.011 0.000 2.017 22 L HA -0.203 4.134 4.340 -0.005 0.000 0.208 22 L C 2.734 179.599 176.870 -0.007 0.000 1.073 22 L CA 1.161 56.005 54.840 0.007 0.000 0.745 22 L CB -0.428 41.643 42.059 0.020 0.000 0.894 22 L HN 0.183 nan 8.230 nan 0.000 0.432 23 K N 0.256 120.652 120.400 -0.007 0.000 2.217 23 K HA -0.098 4.219 4.320 -0.005 0.000 0.202 23 K C 1.580 178.170 176.600 -0.015 0.000 1.051 23 K CA 1.020 57.300 56.287 -0.011 0.000 0.952 23 K CB -0.104 32.389 32.500 -0.011 0.000 0.736 23 K HN 0.457 nan 8.250 nan 0.000 0.453 24 E N 0.753 120.945 120.200 -0.014 0.000 2.494 24 E HA 0.027 4.373 4.350 -0.005 0.000 0.193 24 E C -0.288 176.299 176.600 -0.022 0.000 1.074 24 E CA -0.200 56.190 56.400 -0.017 0.000 0.867 24 E CB 0.164 29.856 29.700 -0.014 0.000 0.924 24 E HN 0.054 nan 8.360 nan 0.000 0.502 25 R N -0.124 120.360 120.500 -0.026 0.000 3.641 25 R HA -0.202 4.135 4.340 -0.005 0.000 0.286 25 R C 0.646 176.924 176.300 -0.036 0.000 1.153 25 R CA 0.446 56.521 56.100 -0.041 0.000 0.775 25 R CB -2.378 27.894 30.300 -0.047 0.000 1.215 25 R HN 0.343 nan 8.270 nan 0.000 0.474 26 L N -0.094 121.118 121.223 -0.019 0.000 2.477 26 L HA 0.269 4.606 4.340 -0.005 0.000 0.220 26 L C 1.408 178.282 176.870 0.008 0.000 1.106 26 L CA 0.651 55.488 54.840 -0.006 0.000 0.851 26 L CB 0.115 42.175 42.059 0.002 0.000 0.994 26 L HN 0.231 nan 8.230 nan 0.000 0.462 27 I N -5.936 114.635 120.570 0.002 0.000 2.994 27 I HA 0.631 4.797 4.170 -0.005 0.000 0.306 27 I C 0.366 176.463 176.117 -0.032 0.000 1.195 27 I CA -0.797 60.512 61.300 0.015 0.000 1.001 27 I CB 2.042 40.081 38.000 0.064 0.000 1.244 27 I HN -0.254 nan 8.210 nan 0.000 0.437 28 A N 2.253 125.042 122.820 -0.052 0.000 2.085 28 A HA 0.458 4.775 4.320 -0.005 0.000 0.208 28 A C 0.676 178.295 177.584 0.059 0.000 1.191 28 A CA 0.546 52.483 52.037 -0.166 0.000 0.799 28 A CB -0.111 18.607 19.000 -0.469 0.000 0.877 28 A HN 0.860 nan 8.150 nan 0.000 0.473 29 C N -2.007 117.397 119.300 0.174 0.000 3.239 29 C HA 0.761 5.218 4.460 -0.005 0.000 0.317 29 C C -1.143 173.970 174.990 0.204 0.000 1.310 29 C CA 0.115 59.292 59.018 0.265 0.000 1.371 29 C CB 1.060 29.058 27.740 0.431 0.000 1.714 29 C HN 1.094 nan 8.230 nan 0.000 0.473 30 A N 3.471 126.402 122.820 0.186 0.000 2.488 30 A HA 0.769 5.086 4.320 -0.005 0.000 0.298 30 A C -1.275 176.407 177.584 0.164 0.000 1.044 30 A CA -0.493 51.645 52.037 0.167 0.000 0.693 30 A CB 0.997 20.081 19.000 0.140 0.000 1.272 30 A HN 0.909 nan 8.150 nan 0.000 0.402 31 N N 1.308 120.109 118.700 0.168 0.000 2.443 31 N HA 0.551 5.288 4.740 -0.005 0.000 0.269 31 N C -1.577 174.038 175.510 0.175 0.000 0.985 31 N CA -0.493 52.654 53.050 0.163 0.000 0.921 31 N CB 1.533 40.108 38.487 0.148 0.000 1.195 31 N HN 0.406 nan 8.380 nan 0.000 0.492 32 L N 2.981 124.318 121.223 0.189 0.000 2.334 32 L HA 0.604 4.941 4.340 -0.005 0.000 0.276 32 L C -0.019 176.981 176.870 0.217 0.000 1.014 32 L CA -0.596 54.339 54.840 0.159 0.000 0.815 32 L CB 1.134 43.268 42.059 0.125 0.000 1.268 32 L HN 0.560 nan 8.230 nan 0.000 0.428 33 R N 1.520 122.082 120.500 0.105 0.000 2.629 33 R HA 0.449 4.786 4.340 -0.005 0.000 0.266 33 R C -1.131 175.178 176.300 0.016 0.000 1.051 33 R CA -0.669 55.532 56.100 0.170 0.000 0.895 33 R CB 1.005 31.422 30.300 0.196 0.000 1.246 33 R HN 0.631 nan 8.270 nan 0.000 0.459 34 E N 2.815 123.050 120.200 0.059 0.000 2.392 34 E HA 0.198 4.545 4.350 -0.005 0.000 0.259 34 E C -0.189 176.423 176.600 0.020 0.000 1.108 34 E CA 0.017 56.372 56.400 -0.074 0.000 0.916 34 E CB 0.560 30.300 29.700 0.067 0.000 0.989 34 E HN 0.684 nan 8.360 nan 0.000 0.432 35 H N -0.742 118.356 119.070 0.045 0.000 3.003 35 H HA 0.410 4.962 4.556 -0.006 0.000 0.327 35 H C -0.950 174.413 175.328 0.059 0.000 1.353 35 H CA -1.230 54.865 56.048 0.079 0.000 1.142 35 H CB 0.972 30.800 29.762 0.110 0.000 1.864 35 H HN 0.239 nan 8.280 nan 0.000 0.529 36 R N 1.071 121.768 120.500 0.330 0.000 2.255 36 R HA 0.584 4.921 4.340 -0.005 0.000 0.326 36 R C -0.567 175.867 176.300 0.223 0.000 0.986 36 R CA -0.457 55.748 56.100 0.175 0.000 0.847 36 R CB 1.555 31.954 30.300 0.165 0.000 1.111 36 R HN 0.680 nan 8.270 nan 0.000 0.452 37 A N 3.826 126.690 122.820 0.074 0.000 2.306 37 A HA 0.759 5.076 4.320 -0.005 0.000 0.314 37 A C -0.988 176.535 177.584 -0.103 0.000 1.164 37 A CA -0.391 51.733 52.037 0.145 0.000 0.822 37 A CB 0.481 19.589 19.000 0.179 0.000 1.130 37 A HN 0.550 nan 8.150 nan 0.000 0.496 38 F N 1.825 121.919 119.950 0.239 0.000 2.536 38 F HA 0.612 5.135 4.527 -0.006 0.000 0.322 38 F C -0.475 175.432 175.800 0.177 0.000 1.144 38 F CA -0.300 57.757 58.000 0.096 0.000 0.924 38 F CB 1.838 40.834 39.000 -0.006 0.000 1.181 38 F HN 0.663 nan 8.300 nan 0.000 0.438 39 Y N -0.748 119.573 120.300 0.034 0.000 2.641 39 Y HA 0.573 5.120 4.550 -0.005 0.000 0.333 39 Y C -1.750 174.159 175.900 0.014 0.000 1.174 39 Y CA -2.658 55.468 58.100 0.044 0.000 1.057 39 Y CB 0.525 39.039 38.460 0.090 0.000 1.322 39 Y HN 0.498 nan 8.280 nan 0.000 0.457 40 W N 2.642 124.074 121.300 0.219 0.000 2.287 40 W HA 0.395 5.052 4.660 -0.005 0.000 0.313 40 W C -0.665 176.057 176.519 0.339 0.000 1.267 40 W CA 0.001 57.440 57.345 0.156 0.000 1.201 40 W CB 0.907 30.439 29.460 0.119 0.000 1.196 40 W HN 0.606 nan 8.180 nan 0.000 0.536 41 W N 5.148 126.603 121.300 0.258 0.000 3.089 41 W HA 0.178 4.835 4.660 -0.005 0.000 0.333 41 W C -0.484 176.123 176.519 0.147 0.000 1.053 41 W CA -0.859 56.600 57.345 0.190 0.000 1.257 41 W CB 1.132 30.682 29.460 0.150 0.000 1.281 41 W HN 0.615 nan 8.180 nan 0.000 0.427 42 E N 3.070 123.053 120.200 -0.361 0.000 2.297 42 E HA -0.217 4.130 4.350 -0.005 0.000 0.228 42 E C 1.014 177.604 176.600 -0.017 0.000 1.213 42 E CA 1.290 57.537 56.400 -0.256 0.000 0.712 42 E CB -1.210 28.308 29.700 -0.303 0.000 1.202 42 E HN 0.973 nan 8.360 nan 0.000 0.376 43 G N -0.198 108.655 108.800 0.088 0.000 2.176 43 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.253 43 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.253 43 G C 0.055 175.169 174.900 0.357 0.000 0.979 43 G CA 0.715 45.920 45.100 0.175 0.000 0.641 43 G HN 0.290 nan 8.290 nan 0.000 0.530 44 K N -0.472 120.135 120.400 0.345 0.000 2.469 44 K HA 0.632 4.948 4.320 -0.005 0.000 0.254 44 K C -0.345 176.186 176.600 -0.115 0.000 0.939 44 K CA -1.088 55.285 56.287 0.143 0.000 0.812 44 K CB 2.231 34.767 32.500 0.059 0.000 1.301 44 K HN 0.094 nan 8.250 nan 0.000 0.433 45 I N 3.197 123.483 120.570 -0.473 0.000 2.363 45 I HA 0.058 4.225 4.170 -0.005 0.000 0.292 45 I C 0.367 176.225 176.117 -0.432 0.000 1.075 45 I CA -0.107 60.783 61.300 -0.683 0.000 1.333 45 I CB 0.365 37.909 38.000 -0.760 0.000 1.415 45 I HN 0.360 nan 8.210 nan 0.000 0.502 46 E N 6.578 126.429 120.200 -0.582 0.000 2.283 46 E HA 0.456 4.803 4.350 -0.005 0.000 0.267 46 E C -0.618 175.620 176.600 -0.603 0.000 1.045 46 E CA -0.455 55.584 56.400 -0.601 0.000 0.884 46 E CB 1.558 30.777 29.700 -0.801 0.000 1.106 46 E HN 0.491 nan 8.360 nan 0.000 0.408 47 E N 1.106 121.078 120.200 -0.379 0.000 2.275 47 E HA 0.407 4.754 4.350 -0.005 0.000 0.270 47 E C -1.198 175.276 176.600 -0.210 0.000 0.882 47 E CA -0.565 55.602 56.400 -0.388 0.000 0.758 47 E CB 1.880 31.341 29.700 -0.398 0.000 1.195 47 E HN 0.239 nan 8.360 nan 0.000 0.419 48 D N 1.752 122.063 120.400 -0.150 0.000 2.736 48 D HA 0.125 4.762 4.640 -0.005 0.000 0.223 48 D C -1.071 175.190 176.300 -0.065 0.000 1.231 48 D CA -0.672 53.297 54.000 -0.052 0.000 0.818 48 D CB 2.445 43.279 40.800 0.057 0.000 1.587 48 D HN 0.178 nan 8.370 nan 0.000 0.463 49 K N 1.463 121.830 120.400 -0.056 0.000 2.249 49 K HA 0.312 4.629 4.320 -0.005 0.000 0.280 49 K C -0.480 176.056 176.600 -0.105 0.000 1.033 49 K CA 0.007 56.255 56.287 -0.065 0.000 0.946 49 K CB 1.041 33.518 32.500 -0.038 0.000 1.005 49 K HN 0.375 nan 8.250 nan 0.000 0.469 50 E N 1.715 121.774 120.200 -0.235 0.000 2.445 50 E HA 0.332 4.679 4.350 -0.005 0.000 0.273 50 E C -1.460 174.783 176.600 -0.594 0.000 0.961 50 E CA -1.160 55.028 56.400 -0.353 0.000 0.807 50 E CB 2.388 31.913 29.700 -0.292 0.000 1.362 50 E HN 0.235 nan 8.360 nan 0.000 0.453 51 V N 1.469 121.059 119.914 -0.540 0.000 2.350 51 V HA 0.416 4.533 4.120 -0.005 0.000 0.285 51 V C 0.212 176.089 176.094 -0.361 0.000 1.014 51 V CA -0.561 61.353 62.300 -0.642 0.000 0.831 51 V CB 1.155 32.414 31.823 -0.940 0.000 1.000 51 V HN 0.725 nan 8.190 nan 0.000 0.433 52 G N 3.590 112.243 108.800 -0.245 0.000 2.444 52 G HA2 0.638 4.595 3.960 -0.005 0.000 0.268 52 G HA3 0.638 4.595 3.960 -0.005 0.000 0.268 52 G C -0.309 174.633 174.900 0.069 0.000 1.203 52 G CA 0.007 45.152 45.100 0.075 0.000 0.835 52 G HN 1.078 nan 8.290 nan 0.000 0.543 53 A N 1.758 124.596 122.820 0.029 0.000 2.359 53 A HA 0.686 5.003 4.320 -0.005 0.000 0.303 53 A C -0.519 177.194 177.584 0.216 0.000 1.066 53 A CA -0.585 51.541 52.037 0.147 0.000 0.730 53 A CB 1.040 20.184 19.000 0.240 0.000 1.211 53 A HN 0.631 nan 8.150 nan 0.000 0.439 54 I N 3.656 124.382 120.570 0.261 0.000 2.328 54 I HA 0.296 4.462 4.170 -0.005 0.000 0.287 54 I C -0.659 175.584 176.117 0.211 0.000 1.012 54 I CA -0.152 61.312 61.300 0.273 0.000 1.195 54 I CB 1.057 39.195 38.000 0.229 0.000 1.350 54 I HN 0.504 nan 8.210 nan 0.000 0.464 55 L N 6.983 128.329 121.223 0.205 0.000 2.322 55 L HA 0.566 4.902 4.340 -0.005 0.000 0.279 55 L C -0.336 176.643 176.870 0.182 0.000 1.036 55 L CA -0.875 54.076 54.840 0.185 0.000 0.807 55 L CB 1.173 43.340 42.059 0.179 0.000 1.226 55 L HN 0.487 nan 8.230 nan 0.000 0.433 56 K N 1.571 122.082 120.400 0.184 0.000 2.376 56 K HA 0.731 5.048 4.320 -0.005 0.000 0.257 56 K C -0.641 176.048 176.600 0.148 0.000 0.939 56 K CA -0.556 55.847 56.287 0.194 0.000 0.809 56 K CB 2.505 35.173 32.500 0.281 0.000 1.121 56 K HN 0.594 nan 8.250 nan 0.000 0.425 57 T N 0.440 115.071 114.554 0.128 0.000 2.653 57 T HA 0.293 4.640 4.350 -0.005 0.000 0.306 57 T C -1.267 173.479 174.700 0.077 0.000 1.426 57 T CA -0.835 61.312 62.100 0.078 0.000 1.008 57 T CB 1.051 69.969 68.868 0.084 0.000 1.692 57 T HN 0.508 nan 8.240 nan 0.000 0.483 58 R N 1.251 121.782 120.500 0.051 0.000 2.490 58 R HA 0.315 4.651 4.340 -0.005 0.000 0.278 58 R C 1.183 177.535 176.300 0.087 0.000 1.069 58 R CA -0.246 55.886 56.100 0.052 0.000 1.080 58 R CB 0.502 30.817 30.300 0.024 0.000 1.030 58 R HN 0.724 nan 8.270 nan 0.000 0.491 59 E N 1.534 121.779 120.200 0.075 0.000 2.085 59 E HA -0.221 4.125 4.350 -0.005 0.000 0.194 59 E C 1.809 178.487 176.600 0.129 0.000 0.994 59 E CA 1.612 58.065 56.400 0.089 0.000 0.801 59 E CB -0.064 29.664 29.700 0.048 0.000 0.743 59 E HN 0.709 nan 8.360 nan 0.000 0.453 60 A N 0.828 123.702 122.820 0.091 0.000 2.076 60 A HA -0.137 4.180 4.320 -0.005 0.000 0.220 60 A C 1.967 179.608 177.584 0.096 0.000 1.160 60 A CA 0.997 53.085 52.037 0.084 0.000 0.653 60 A CB -0.374 18.655 19.000 0.048 0.000 0.801 60 A HN 0.163 nan 8.150 nan 0.000 0.455 61 L N -1.761 119.527 121.223 0.109 0.000 2.592 61 L HA -0.004 4.333 4.340 -0.005 0.000 0.227 61 L C 2.049 178.997 176.870 0.131 0.000 1.127 61 L CA -0.300 54.593 54.840 0.088 0.000 0.884 61 L CB -0.324 41.771 42.059 0.060 0.000 1.065 61 L HN 0.767 nan 8.230 nan 0.000 0.457 62 W N 2.030 123.339 121.300 0.014 0.000 2.301 62 W HA -0.278 4.379 4.660 -0.005 0.000 0.325 62 W C 1.917 178.445 176.519 0.016 0.000 1.250 62 W CA 1.732 59.088 57.345 0.018 0.000 1.261 62 W CB 0.104 29.575 29.460 0.020 0.000 1.157 62 W HN 0.185 nan 8.180 nan 0.000 0.473 63 E N 0.510 120.527 120.200 -0.306 0.000 2.058 63 E HA -0.233 4.114 4.350 -0.005 0.000 0.194 63 E C 1.889 178.291 176.600 -0.331 0.000 0.997 63 E CA 1.830 57.963 56.400 -0.444 0.000 0.801 63 E CB -0.816 28.786 29.700 -0.163 0.000 0.746 63 E HN 0.568 nan 8.360 nan 0.000 0.450 64 E N 0.326 120.421 120.200 -0.175 0.000 2.077 64 E HA -0.181 4.166 4.350 -0.005 0.000 0.193 64 E C 2.166 178.678 176.600 -0.146 0.000 0.989 64 E CA 0.662 56.987 56.400 -0.125 0.000 0.800 64 E CB -0.151 29.512 29.700 -0.062 0.000 0.746 64 E HN 0.046 nan 8.360 nan 0.000 0.452 65 L N 1.806 122.938 121.223 -0.152 0.000 2.046 65 L HA -0.181 4.155 4.340 -0.005 0.000 0.208 65 L C 2.238 178.974 176.870 -0.223 0.000 1.077 65 L CA 1.868 56.637 54.840 -0.120 0.000 0.747 65 L CB -0.373 41.678 42.059 -0.015 0.000 0.896 65 L HN -0.085 nan 8.230 nan 0.000 0.432 66 K N -0.820 119.278 120.400 -0.504 0.000 2.009 66 K HA -0.205 4.112 4.320 -0.005 0.000 0.210 66 K C 1.961 178.383 176.600 -0.297 0.000 1.049 66 K CA 1.682 57.621 56.287 -0.580 0.000 0.929 66 K CB -0.077 31.788 32.500 -1.058 0.000 0.714 66 K HN 0.309 nan 8.250 nan 0.000 0.440 67 E N 0.481 120.525 120.200 -0.260 0.000 2.077 67 E HA -0.192 4.155 4.350 -0.005 0.000 0.193 67 E C 2.112 178.657 176.600 -0.092 0.000 0.989 67 E CA 0.996 57.307 56.400 -0.149 0.000 0.800 67 E CB -0.187 29.436 29.700 -0.128 0.000 0.746 67 E HN 0.178 nan 8.360 nan 0.000 0.452 68 R N 0.951 121.399 120.500 -0.087 0.000 2.075 68 R HA 0.015 4.352 4.340 -0.005 0.000 0.232 68 R C 2.322 178.614 176.300 -0.012 0.000 1.126 68 R CA 0.843 56.918 56.100 -0.042 0.000 0.963 68 R CB -0.619 29.660 30.300 -0.035 0.000 0.858 68 R HN 0.167 nan 8.270 nan 0.000 0.435 69 I N 0.343 120.903 120.570 -0.016 0.000 2.226 69 I HA -0.293 3.874 4.170 -0.005 0.000 0.245 69 I C 1.952 178.104 176.117 0.057 0.000 1.100 69 I CA 1.468 62.794 61.300 0.044 0.000 1.374 69 I CB -0.199 37.824 38.000 0.038 0.000 1.057 69 I HN 0.164 nan 8.210 nan 0.000 0.413 70 K N 0.756 121.155 120.400 -0.003 0.000 2.097 70 K HA -0.195 4.122 4.320 -0.005 0.000 0.206 70 K C 1.892 178.511 176.600 0.032 0.000 1.049 70 K CA 1.464 57.752 56.287 0.003 0.000 0.933 70 K CB -0.114 32.366 32.500 -0.034 0.000 0.717 70 K HN 0.373 nan 8.250 nan 0.000 0.442 71 E N 0.257 120.467 120.200 0.017 0.000 2.274 71 E HA -0.093 4.254 4.350 -0.005 0.000 0.194 71 E C 1.569 178.190 176.600 0.035 0.000 0.996 71 E CA 0.705 57.117 56.400 0.019 0.000 0.840 71 E CB 0.148 29.849 29.700 0.001 0.000 0.772 71 E HN 0.267 nan 8.360 nan 0.000 0.491 72 L N -0.376 120.879 121.223 0.054 0.000 2.575 72 L HA 0.119 4.456 4.340 -0.005 0.000 0.228 72 L C 1.131 178.049 176.870 0.080 0.000 1.075 72 L CA -0.229 54.641 54.840 0.051 0.000 0.867 72 L CB 0.153 42.233 42.059 0.036 0.000 1.097 72 L HN 0.173 nan 8.230 nan 0.000 0.485 73 H N 3.158 122.250 119.070 0.037 0.000 2.848 73 H HA 0.040 4.593 4.556 -0.006 0.000 0.341 73 H C -1.452 173.881 175.328 0.008 0.000 1.060 73 H CA -1.072 54.997 56.048 0.035 0.000 1.444 73 H CB 1.609 31.350 29.762 -0.036 0.000 1.446 73 H HN -0.043 nan 8.280 nan 0.000 0.583 74 P HA -0.131 nan 4.420 nan 0.000 0.221 74 P C -0.083 177.377 177.300 0.267 0.000 1.150 74 P CA 0.886 64.031 63.100 0.076 0.000 0.800 74 P CB 0.215 31.863 31.700 -0.087 0.000 0.787 75 Y N 1.063 121.607 120.300 0.407 0.000 2.359 75 Y HA 0.058 4.605 4.550 -0.005 0.000 0.330 75 Y C 1.772 177.668 175.900 -0.007 0.000 1.143 75 Y CA -1.108 57.033 58.100 0.068 0.000 1.318 75 Y CB -0.121 38.235 38.460 -0.174 0.000 1.234 75 Y HN -0.091 nan 8.280 nan 0.000 0.522 76 D N 1.435 121.921 120.400 0.143 0.000 2.117 76 D HA -0.086 4.551 4.640 -0.005 0.000 0.198 76 D C -0.313 176.015 176.300 0.046 0.000 0.982 76 D CA 1.205 55.259 54.000 0.090 0.000 0.828 76 D CB 0.313 41.172 40.800 0.098 0.000 0.967 76 D HN 0.201 nan 8.370 nan 0.000 0.464 77 V N 2.620 122.542 119.914 0.013 0.000 2.320 77 V HA 0.353 4.469 4.120 -0.005 0.000 0.268 77 V C -2.069 173.951 176.094 -0.124 0.000 1.021 77 V CA -1.151 61.137 62.300 -0.019 0.000 0.813 77 V CB 1.005 32.867 31.823 0.065 0.000 1.054 77 V HN 0.166 nan 8.190 nan 0.000 0.444 78 P HA 0.540 nan 4.420 nan 0.000 0.279 78 P C -0.624 176.531 177.300 -0.242 0.000 1.276 78 P CA -0.494 62.366 63.100 -0.400 0.000 0.801 78 P CB 1.748 32.829 31.700 -1.032 0.000 1.127 79 A N 1.434 124.115 122.820 -0.230 0.000 2.260 79 A HA 0.552 4.869 4.320 -0.005 0.000 0.308 79 A C 0.083 177.610 177.584 -0.094 0.000 1.254 79 A CA -0.642 51.325 52.037 -0.117 0.000 0.874 79 A CB -0.524 18.415 19.000 -0.102 0.000 1.153 79 A HN 0.446 nan 8.150 nan 0.000 0.527 80 I N 4.565 125.145 120.570 0.016 0.000 2.595 80 I HA 0.262 4.428 4.170 -0.005 0.000 0.275 80 I C -0.875 175.402 176.117 0.267 0.000 1.092 80 I CA 0.073 61.448 61.300 0.125 0.000 1.145 80 I CB 0.737 38.800 38.000 0.104 0.000 1.276 80 I HN 0.496 nan 8.210 nan 0.000 0.497 81 I N 5.163 125.859 120.570 0.210 0.000 2.321 81 I HA 0.376 4.543 4.170 -0.005 0.000 0.291 81 I C 0.357 176.513 176.117 0.065 0.000 0.998 81 I CA -0.453 60.940 61.300 0.154 0.000 1.227 81 I CB 1.257 39.356 38.000 0.165 0.000 1.368 81 I HN 0.511 nan 8.210 nan 0.000 0.466 82 R N 7.809 128.196 120.500 -0.189 0.000 2.294 82 R HA 0.657 4.994 4.340 -0.005 0.000 0.319 82 R C -1.364 174.764 176.300 -0.287 0.000 0.984 82 R CA -0.433 55.388 56.100 -0.465 0.000 0.861 82 R CB 0.955 30.420 30.300 -1.392 0.000 1.104 82 R HN 0.640 nan 8.270 nan 0.000 0.451 83 I N 4.033 124.498 120.570 -0.176 0.000 2.439 83 I HA 0.183 4.350 4.170 -0.005 0.000 0.285 83 I C -0.802 175.253 176.117 -0.104 0.000 1.021 83 I CA -1.026 60.202 61.300 -0.120 0.000 1.091 83 I CB 2.063 40.023 38.000 -0.067 0.000 1.242 83 I HN 0.590 nan 8.210 nan 0.000 0.439 84 D N 5.041 125.376 120.400 -0.109 0.000 2.414 84 D HA 0.157 4.794 4.640 -0.005 0.000 0.242 84 D C -0.262 176.016 176.300 -0.037 0.000 1.129 84 D CA 0.147 54.102 54.000 -0.075 0.000 0.885 84 D CB 1.466 42.220 40.800 -0.076 0.000 1.198 84 D HN 0.033 nan 8.370 nan 0.000 0.437 85 V N 3.596 123.503 119.914 -0.012 0.000 2.385 85 V HA 0.025 4.142 4.120 -0.005 0.000 0.269 85 V C 1.063 177.160 176.094 0.004 0.000 1.043 85 V CA -0.278 62.024 62.300 0.004 0.000 0.906 85 V CB 1.281 33.124 31.823 0.034 0.000 0.995 85 V HN 0.524 nan 8.190 nan 0.000 0.467 86 D N 2.844 123.242 120.400 -0.003 0.000 2.178 86 D HA -0.050 4.586 4.640 -0.005 0.000 0.201 86 D C 0.385 176.690 176.300 0.008 0.000 0.980 86 D CA 1.425 55.423 54.000 -0.002 0.000 0.842 86 D CB 0.501 41.296 40.800 -0.008 0.000 0.948 86 D HN 0.677 nan 8.370 nan 0.000 0.472 87 D N -1.259 119.148 120.400 0.013 0.000 2.728 87 D HA 0.291 4.928 4.640 -0.005 0.000 0.249 87 D C -1.874 174.443 176.300 0.028 0.000 1.225 87 D CA -0.583 53.431 54.000 0.022 0.000 0.748 87 D CB 2.009 42.818 40.800 0.015 0.000 1.326 87 D HN -0.175 nan 8.370 nan 0.000 0.426 88 V N 1.750 121.692 119.914 0.047 0.000 3.178 88 V HA 0.524 4.641 4.120 -0.005 0.000 0.302 88 V C -1.399 174.741 176.094 0.077 0.000 1.262 88 V CA -0.863 61.472 62.300 0.059 0.000 1.030 88 V CB 2.137 34.032 31.823 0.120 0.000 1.074 88 V HN 0.753 nan 8.190 nan 0.000 0.438 89 N N 3.584 122.327 118.700 0.071 0.000 2.454 89 N HA -0.008 4.728 4.740 -0.005 0.000 0.260 89 N C 0.824 176.413 175.510 0.132 0.000 1.218 89 N CA 0.596 53.696 53.050 0.082 0.000 0.904 89 N CB 0.987 39.512 38.487 0.063 0.000 1.065 89 N HN 0.949 nan 8.380 nan 0.000 0.462 90 E N 1.624 121.883 120.200 0.099 0.000 2.171 90 E HA -0.307 4.040 4.350 -0.005 0.000 0.197 90 E C 0.282 176.954 176.600 0.120 0.000 0.997 90 E CA 1.623 58.083 56.400 0.100 0.000 0.810 90 E CB -0.215 29.526 29.700 0.067 0.000 0.738 90 E HN 0.703 nan 8.360 nan 0.000 0.467 91 D N 0.527 121.000 120.400 0.122 0.000 2.144 91 D HA -0.245 4.392 4.640 -0.005 0.000 0.199 91 D C 1.949 178.361 176.300 0.187 0.000 0.984 91 D CA 1.114 55.190 54.000 0.126 0.000 0.834 91 D CB -0.739 40.118 40.800 0.096 0.000 0.955 91 D HN 0.384 nan 8.370 nan 0.000 0.465 92 Y N 1.087 121.448 120.300 0.101 0.000 2.220 92 Y HA -0.066 4.480 4.550 -0.007 0.000 0.291 92 Y C 2.324 178.375 175.900 0.252 0.000 1.129 92 Y CA 0.690 58.889 58.100 0.164 0.000 1.161 92 Y CB -0.305 38.217 38.460 0.103 0.000 0.997 92 Y HN -0.083 nan 8.280 nan 0.000 0.522 93 L N 1.254 122.624 121.223 0.246 0.000 2.042 93 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 93 L C 2.451 179.353 176.870 0.054 0.000 1.076 93 L CA 2.136 57.057 54.840 0.136 0.000 0.749 93 L CB -0.918 41.222 42.059 0.136 0.000 0.893 93 L HN 0.256 nan 8.230 nan 0.000 0.432 94 K N -1.516 118.934 120.400 0.083 0.000 2.032 94 K HA -0.288 4.029 4.320 -0.005 0.000 0.209 94 K C 2.145 178.773 176.600 0.046 0.000 1.048 94 K CA 2.110 58.432 56.287 0.059 0.000 0.927 94 K CB -0.639 31.909 32.500 0.079 0.000 0.712 94 K HN 0.507 nan 8.250 nan 0.000 0.441 95 W N 1.529 122.755 121.300 -0.123 0.000 2.381 95 W HA -0.186 4.477 4.660 0.005 0.000 0.301 95 W C 1.753 178.153 176.519 -0.199 0.000 1.205 95 W CA 1.421 58.671 57.345 -0.158 0.000 1.285 95 W CB -0.384 28.957 29.460 -0.198 0.000 1.133 95 W HN 0.165 nan 8.180 nan 0.000 0.521 96 L N 0.619 121.638 121.223 -0.340 0.000 2.046 96 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 96 L C 2.357 178.988 176.870 -0.399 0.000 1.077 96 L CA 2.011 56.513 54.840 -0.564 0.000 0.747 96 L CB -0.534 41.367 42.059 -0.264 0.000 0.896 96 L HN 0.080 nan 8.230 nan 0.000 0.432 97 I N -0.282 120.155 120.570 -0.220 0.000 2.252 97 I HA -0.277 3.889 4.170 -0.005 0.000 0.245 97 I C 2.337 178.343 176.117 -0.186 0.000 1.102 97 I CA 1.440 62.650 61.300 -0.150 0.000 1.385 97 I CB -0.403 37.554 38.000 -0.072 0.000 1.064 97 I HN 0.323 nan 8.210 nan 0.000 0.414 98 E N 0.563 120.635 120.200 -0.214 0.000 2.204 98 E HA -0.190 4.157 4.350 -0.005 0.000 0.195 98 E C 1.431 177.870 176.600 -0.269 0.000 0.990 98 E CA 0.806 57.089 56.400 -0.196 0.000 0.821 98 E CB 0.022 29.634 29.700 -0.148 0.000 0.750 98 E HN 0.418 nan 8.360 nan 0.000 0.477 99 E N 0.458 120.384 120.200 -0.456 0.000 2.474 99 E HA 0.019 4.366 4.350 -0.005 0.000 0.195 99 E C 0.325 176.741 176.600 -0.306 0.000 1.039 99 E CA 0.341 56.471 56.400 -0.449 0.000 0.881 99 E CB 0.579 29.806 29.700 -0.788 0.000 0.970 99 E HN 0.217 nan 8.360 nan 0.000 0.486 100 T N -1.013 113.397 114.554 -0.241 0.000 2.912 100 T HA 0.457 4.804 4.350 -0.005 0.000 0.288 100 T C 0.179 174.818 174.700 -0.102 0.000 1.030 100 T CA -1.130 60.880 62.100 -0.151 0.000 1.020 100 T CB 2.203 70.996 68.868 -0.125 0.000 1.056 100 T HN -0.020 nan 8.240 nan 0.000 0.480 101 K N 1.551 121.910 120.400 -0.069 0.000 2.380 101 K HA 0.251 4.568 4.320 -0.005 0.000 0.267 101 K C -0.196 176.379 176.600 -0.042 0.000 0.990 101 K CA -0.535 55.721 56.287 -0.051 0.000 0.946 101 K CB 0.577 33.055 32.500 -0.037 0.000 0.937 101 K HN 0.549 nan 8.250 nan 0.000 0.491 102 K N 0.000 120.379 120.400 -0.035 0.000 2.780 102 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 102 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 102 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543