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 1k3s_1_B DATA FIRST_RESID 2 DATA SEQUENCE ESLLNRLYDA LGLDAPXXXX LLIIDDGIQV YFNESDHTLE XCCPFXPLPD DATA SEQUENCE DILTLQHFLR LNYTSAVTIG ADADNTALVA LYRLPQTSTE EEALTGFELF DATA SEQUENCE ISNVKQLKEH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.584 176.600 -0.026 0.000 1.382 2 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 2 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 3 S N 3.257 118.937 115.700 -0.033 0.000 2.569 3 S HA 0.034 4.510 4.470 0.011 0.000 0.274 3 S C 1.221 175.775 174.600 -0.078 0.000 1.353 3 S CA -0.206 57.964 58.200 -0.049 0.000 1.023 3 S CB 0.504 63.670 63.200 -0.057 0.000 0.876 3 S HN 0.636 nan 8.310 nan 0.000 0.540 4 L N 2.670 123.842 121.223 -0.085 0.000 2.083 4 L HA -0.030 4.317 4.340 0.011 0.000 0.209 4 L C 1.885 178.633 176.870 -0.204 0.000 1.083 4 L CA 1.521 56.296 54.840 -0.108 0.000 0.752 4 L CB -0.830 41.181 42.059 -0.079 0.000 0.899 4 L HN 0.711 nan 8.230 nan 0.000 0.433 5 L N 0.081 121.144 121.223 -0.266 0.000 1.994 5 L HA -0.214 4.132 4.340 0.011 0.000 0.208 5 L C 2.274 178.835 176.870 -0.515 0.000 1.071 5 L CA 1.838 56.370 54.840 -0.513 0.000 0.745 5 L CB -1.183 40.588 42.059 -0.479 0.000 0.892 5 L HN 0.376 nan 8.230 nan 0.000 0.431 6 N N -0.231 118.321 118.700 -0.246 0.000 2.149 6 N HA -0.224 4.523 4.740 0.011 0.000 0.188 6 N C 2.025 177.481 175.510 -0.091 0.000 1.019 6 N CA 1.289 54.285 53.050 -0.090 0.000 0.857 6 N CB -0.252 38.218 38.487 -0.028 0.000 0.997 6 N HN 0.282 nan 8.380 nan 0.000 0.426 7 R N 0.876 121.301 120.500 -0.124 0.000 2.073 7 R HA -0.048 4.298 4.340 0.011 0.000 0.234 7 R C 2.187 178.415 176.300 -0.120 0.000 1.134 7 R CA 0.701 56.744 56.100 -0.094 0.000 0.952 7 R CB -0.788 29.462 30.300 -0.084 0.000 0.850 7 R HN 0.162 nan 8.270 nan 0.000 0.433 8 L N -0.336 120.752 121.223 -0.224 0.000 2.012 8 L HA -0.197 4.149 4.340 0.011 0.000 0.210 8 L C 1.696 178.437 176.870 -0.214 0.000 1.073 8 L CA 1.805 56.484 54.840 -0.268 0.000 0.748 8 L CB -0.727 41.063 42.059 -0.448 0.000 0.891 8 L HN 0.321 nan 8.230 nan 0.000 0.431 9 Y N -0.103 120.046 120.300 -0.252 0.000 2.097 9 Y HA -0.323 4.234 4.550 0.013 0.000 0.282 9 Y C 2.502 178.315 175.900 -0.144 0.000 1.152 9 Y CA 0.886 58.857 58.100 -0.215 0.000 1.136 9 Y CB -0.317 38.032 38.460 -0.185 0.000 0.975 9 Y HN 0.314 nan 8.280 nan 0.000 0.498 10 D N 0.101 120.537 120.400 0.060 0.000 2.104 10 D HA -0.215 4.431 4.640 0.011 0.000 0.194 10 D C 2.213 178.510 176.300 -0.004 0.000 0.994 10 D CA 1.440 55.448 54.000 0.014 0.000 0.830 10 D CB -0.615 40.185 40.800 0.000 0.000 0.959 10 D HN 0.373 nan 8.370 nan 0.000 0.452 11 A N 0.592 123.400 122.820 -0.021 0.000 1.978 11 A HA -0.109 4.218 4.320 0.011 0.000 0.220 11 A C 2.315 179.889 177.584 -0.017 0.000 1.170 11 A CA 0.888 52.913 52.037 -0.020 0.000 0.636 11 A CB -0.647 18.336 19.000 -0.029 0.000 0.810 11 A HN 0.227 nan 8.150 nan 0.000 0.448 12 L N -1.707 119.496 121.223 -0.034 0.000 2.558 12 L HA 0.170 4.516 4.340 0.011 0.000 0.225 12 L C 1.800 178.664 176.870 -0.010 0.000 1.128 12 L CA 0.567 55.387 54.840 -0.033 0.000 0.868 12 L CB -0.081 41.915 42.059 -0.105 0.000 1.006 12 L HN 0.593 nan 8.230 nan 0.000 0.454 13 G N 0.322 109.117 108.800 -0.009 0.000 2.179 13 G HA2 -0.280 3.686 3.960 0.011 0.000 0.260 13 G HA3 -0.280 3.686 3.960 0.011 0.000 0.260 13 G C 0.314 175.195 174.900 -0.031 0.000 0.977 13 G CA -0.161 44.931 45.100 -0.012 0.000 0.641 13 G HN 0.213 nan 8.290 nan 0.000 0.533 14 L N 0.875 122.072 121.223 -0.043 0.000 2.416 14 L HA 0.429 4.776 4.340 0.011 0.000 0.272 14 L C 0.128 176.902 176.870 -0.160 0.000 1.161 14 L CA -0.198 54.572 54.840 -0.117 0.000 0.845 14 L CB 0.840 42.789 42.059 -0.182 0.000 1.119 14 L HN 0.090 nan 8.230 nan 0.000 0.464 15 D N 2.979 123.275 120.400 -0.173 0.000 2.434 15 D HA 0.386 5.032 4.640 0.011 0.000 0.275 15 D C -0.401 175.779 176.300 -0.200 0.000 1.172 15 D CA -0.287 53.621 54.000 -0.153 0.000 0.916 15 D CB 1.016 41.763 40.800 -0.088 0.000 1.041 15 D HN 0.508 nan 8.370 nan 0.000 0.501 16 A N 3.620 126.247 122.820 -0.322 0.000 2.328 16 A HA 0.625 4.951 4.320 0.011 0.000 0.284 16 A C -1.472 176.024 177.584 -0.147 0.000 1.160 16 A CA -0.867 50.994 52.037 -0.294 0.000 0.818 16 A CB 0.124 18.812 19.000 -0.520 0.000 1.087 16 A HN 0.503 nan 8.150 nan 0.000 0.504 23 L N 6.009 127.268 121.223 0.060 0.000 2.342 23 L HA 0.679 5.026 4.340 0.011 0.000 0.276 23 L C -1.072 175.822 176.870 0.040 0.000 0.997 23 L CA -0.181 54.743 54.840 0.140 0.000 0.838 23 L CB 1.365 43.655 42.059 0.385 0.000 1.224 23 L HN 0.681 nan 8.230 nan 0.000 0.416 24 I N 5.861 126.442 120.570 0.019 0.000 2.354 24 I HA 0.525 4.701 4.170 0.011 0.000 0.292 24 I C -1.078 175.063 176.117 0.041 0.000 0.989 24 I CA -0.502 60.801 61.300 0.005 0.000 1.188 24 I CB 0.931 38.921 38.000 -0.016 0.000 1.342 24 I HN 0.590 nan 8.210 nan 0.000 0.457 25 I N 6.621 127.218 120.570 0.045 0.000 2.474 25 I HA 0.256 4.433 4.170 0.011 0.000 0.294 25 I C 0.303 176.438 176.117 0.029 0.000 1.005 25 I CA -0.681 60.649 61.300 0.051 0.000 1.113 25 I CB 1.645 39.688 38.000 0.070 0.000 1.289 25 I HN 0.503 nan 8.210 nan 0.000 0.436 26 D N 2.768 123.184 120.400 0.026 0.000 2.411 26 D HA -0.117 4.530 4.640 0.011 0.000 0.226 26 D C 0.701 177.010 176.300 0.015 0.000 0.988 26 D CA 0.965 54.976 54.000 0.019 0.000 0.938 26 D CB -0.166 40.645 40.800 0.018 0.000 0.883 26 D HN 0.405 nan 8.370 nan 0.000 0.525 27 D N -0.379 120.028 120.400 0.013 0.000 2.324 27 D HA 0.144 4.790 4.640 0.011 0.000 0.235 27 D C 1.287 177.588 176.300 0.002 0.000 1.095 27 D CA 0.242 54.244 54.000 0.004 0.000 0.871 27 D CB -0.178 40.617 40.800 -0.009 0.000 0.906 27 D HN 0.173 nan 8.370 nan 0.000 0.522 28 G N 1.625 110.431 108.800 0.009 0.000 2.272 28 G HA2 -0.281 3.685 3.960 0.011 0.000 0.280 28 G HA3 -0.281 3.685 3.960 0.011 0.000 0.280 28 G C 0.096 175.003 174.900 0.012 0.000 1.067 28 G CA 0.204 45.311 45.100 0.012 0.000 0.902 28 G HN 0.465 nan 8.290 nan 0.000 0.500 29 I N -0.803 119.771 120.570 0.007 0.000 2.512 29 I HA 0.512 4.688 4.170 0.011 0.000 0.287 29 I C -0.491 175.629 176.117 0.004 0.000 1.069 29 I CA -0.991 60.309 61.300 0.001 0.000 1.056 29 I CB 1.410 39.388 38.000 -0.036 0.000 1.229 29 I HN 0.159 nan 8.210 nan 0.000 0.429 30 Q N 6.482 126.287 119.800 0.008 0.000 2.347 30 Q HA 0.500 4.847 4.340 0.011 0.000 0.262 30 Q C -1.261 174.685 176.000 -0.090 0.000 0.980 30 Q CA -0.725 55.036 55.803 -0.071 0.000 0.867 30 Q CB 2.721 31.430 28.738 -0.048 0.000 1.242 30 Q HN 0.482 nan 8.270 nan 0.000 0.453 31 V N 3.854 123.672 119.914 -0.162 0.000 2.370 31 V HA 0.339 4.466 4.120 0.011 0.000 0.283 31 V C -0.914 174.891 176.094 -0.483 0.000 1.023 31 V CA -0.680 61.524 62.300 -0.160 0.000 0.857 31 V CB 0.282 32.091 31.823 -0.024 0.000 0.985 31 V HN 0.629 nan 8.190 nan 0.000 0.443 32 Y N 4.086 124.226 120.300 -0.267 0.000 2.387 32 Y HA 0.667 5.224 4.550 0.011 0.000 0.336 32 Y C -0.292 175.355 175.900 -0.422 0.000 1.067 32 Y CA -0.649 57.315 58.100 -0.226 0.000 1.114 32 Y CB 1.621 40.043 38.460 -0.064 0.000 1.208 32 Y HN 0.497 nan 8.280 nan 0.000 0.458 33 F N 2.177 122.235 119.950 0.181 0.000 2.458 33 F HA 0.351 4.884 4.527 0.009 0.000 0.336 33 F C -0.031 175.805 175.800 0.060 0.000 1.114 33 F CA -1.043 57.000 58.000 0.072 0.000 0.987 33 F CB 1.311 40.314 39.000 0.004 0.000 1.130 33 F HN 0.421 nan 8.300 nan 0.000 0.458 34 N N 2.606 121.425 118.700 0.200 0.000 2.442 34 N HA 0.188 4.934 4.740 0.011 0.000 0.274 34 N C -0.635 174.917 175.510 0.071 0.000 1.002 34 N CA -0.183 52.930 53.050 0.105 0.000 0.910 34 N CB 1.288 39.809 38.487 0.056 0.000 1.244 34 N HN 0.762 nan 8.380 nan 0.000 0.492 35 E N 1.010 121.235 120.200 0.041 0.000 2.499 35 E HA 0.093 4.450 4.350 0.011 0.000 0.207 35 E C -0.040 176.541 176.600 -0.032 0.000 1.034 35 E CA -0.269 56.132 56.400 0.001 0.000 1.098 35 E CB 0.428 30.120 29.700 -0.013 0.000 1.148 35 E HN 0.611 nan 8.360 nan 0.000 0.447 36 S N -0.061 115.621 115.700 -0.030 0.000 2.693 36 S HA 0.192 4.669 4.470 0.011 0.000 0.276 36 S C 0.215 174.772 174.600 -0.071 0.000 1.192 36 S CA -0.734 57.428 58.200 -0.063 0.000 0.994 36 S CB 0.939 64.114 63.200 -0.041 0.000 1.012 36 S HN 0.084 nan 8.310 nan 0.000 0.550 37 D N 0.905 121.239 120.400 -0.109 0.000 2.723 37 D HA -0.163 4.484 4.640 0.011 0.000 0.236 37 D C -0.144 176.162 176.300 0.009 0.000 1.138 37 D CA 1.303 55.267 54.000 -0.058 0.000 0.676 37 D CB -2.178 38.619 40.800 -0.005 0.000 1.069 37 D HN 0.809 nan 8.370 nan 0.000 0.430 38 H N -2.713 116.350 119.070 -0.012 0.000 2.731 38 H HA -0.219 4.341 4.556 0.008 0.000 0.305 38 H C 0.727 176.042 175.328 -0.021 0.000 1.132 38 H CA 1.673 57.712 56.048 -0.016 0.000 1.148 38 H CB -2.137 27.615 29.762 -0.016 0.000 1.379 38 H HN 0.614 nan 8.280 nan 0.000 0.398 39 T N -2.715 111.862 114.554 0.039 0.000 2.843 39 T HA 0.553 4.909 4.350 0.011 0.000 0.302 39 T C -0.499 174.199 174.700 -0.003 0.000 1.232 39 T CA -1.210 60.898 62.100 0.014 0.000 1.009 39 T CB 2.718 71.586 68.868 -0.001 0.000 1.254 39 T HN 0.094 nan 8.240 nan 0.000 0.504 40 L N 1.219 122.437 121.223 -0.007 0.000 2.298 40 L HA 0.681 5.028 4.340 0.011 0.000 0.284 40 L C 0.001 176.887 176.870 0.027 0.000 1.013 40 L CA -0.205 54.642 54.840 0.011 0.000 0.824 40 L CB 0.915 42.971 42.059 -0.007 0.000 1.221 40 L HN 0.948 nan 8.230 nan 0.000 0.418 44 C N 8.634 128.213 119.300 0.466 0.000 2.522 44 C HA 0.703 5.169 4.460 0.011 0.000 0.344 44 C C -2.730 172.439 174.990 0.299 0.000 1.104 44 C CA -0.990 58.246 59.018 0.363 0.000 1.317 44 C CB 1.680 29.561 27.740 0.235 0.000 1.896 44 C HN 0.793 nan 8.230 nan 0.000 0.443 45 P HA 0.256 nan 4.420 nan 0.000 0.275 45 P C -0.677 176.683 177.300 0.101 0.000 1.276 45 P CA 0.354 63.502 63.100 0.080 0.000 0.782 45 P CB 0.210 31.935 31.700 0.041 0.000 0.851 49 L N 3.640 124.766 121.223 -0.161 0.000 2.477 49 L HA 0.420 4.767 4.340 0.011 0.000 0.272 49 L C -1.960 174.863 176.870 -0.078 0.000 1.157 49 L CA -0.808 53.946 54.840 -0.142 0.000 0.889 49 L CB -0.333 41.662 42.059 -0.108 0.000 1.158 49 L HN 0.217 nan 8.230 nan 0.000 0.473 50 P HA 0.211 nan 4.420 nan 0.000 0.276 50 P C -1.029 176.282 177.300 0.018 0.000 1.244 50 P CA -0.288 62.820 63.100 0.013 0.000 0.801 50 P CB 0.960 32.712 31.700 0.087 0.000 1.006 51 D N -1.278 119.134 120.400 0.021 0.000 2.538 51 D HA 0.070 4.716 4.640 0.011 0.000 0.231 51 D C -0.366 175.950 176.300 0.026 0.000 1.229 51 D CA 0.129 54.139 54.000 0.017 0.000 0.828 51 D CB 0.109 40.913 40.800 0.006 0.000 1.035 51 D HN 0.300 nan 8.370 nan 0.000 0.495 52 D N 0.993 121.419 120.400 0.043 0.000 2.303 52 D HA 0.133 4.780 4.640 0.011 0.000 0.236 52 D C 1.382 177.714 176.300 0.054 0.000 1.068 52 D CA -0.407 53.618 54.000 0.043 0.000 0.830 52 D CB 1.237 42.064 40.800 0.045 0.000 1.109 52 D HN 0.003 nan 8.370 nan 0.000 0.496 53 I N 3.282 123.876 120.570 0.039 0.000 2.118 53 I HA -0.338 3.838 4.170 0.011 0.000 0.241 53 I C 2.353 178.500 176.117 0.049 0.000 1.070 53 I CA 1.091 62.415 61.300 0.040 0.000 1.327 53 I CB -0.070 37.945 38.000 0.025 0.000 1.034 53 I HN 0.508 nan 8.210 nan 0.000 0.405 54 L N -0.104 121.141 121.223 0.037 0.000 2.079 54 L HA -0.213 4.133 4.340 0.011 0.000 0.210 54 L C 2.628 179.533 176.870 0.057 0.000 1.081 54 L CA 1.626 56.486 54.840 0.033 0.000 0.752 54 L CB -1.021 41.044 42.059 0.009 0.000 0.896 54 L HN 0.319 nan 8.230 nan 0.000 0.433 55 T N 0.237 114.835 114.554 0.074 0.000 2.777 55 T HA -0.123 4.233 4.350 0.011 0.000 0.266 55 T C 1.999 176.853 174.700 0.256 0.000 1.040 55 T CA 1.091 63.268 62.100 0.128 0.000 1.141 55 T CB -0.219 68.751 68.868 0.170 0.000 0.868 55 T HN 0.183 nan 8.240 nan 0.000 0.444 56 L N 0.762 122.114 121.223 0.215 0.000 2.046 56 L HA -0.144 4.203 4.340 0.011 0.000 0.208 56 L C 2.922 179.901 176.870 0.182 0.000 1.077 56 L CA 1.400 56.377 54.840 0.228 0.000 0.747 56 L CB -0.599 41.537 42.059 0.129 0.000 0.896 56 L HN 0.302 nan 8.230 nan 0.000 0.432 57 Q N -1.125 118.742 119.800 0.112 0.000 2.167 57 Q HA -0.255 4.092 4.340 0.011 0.000 0.202 57 Q C 2.083 178.110 176.000 0.045 0.000 0.970 57 Q CA 1.610 57.452 55.803 0.065 0.000 0.855 57 Q CB -0.273 28.487 28.738 0.037 0.000 0.911 57 Q HN 0.558 nan 8.270 nan 0.000 0.438 58 H N 0.075 119.111 119.070 -0.056 0.000 2.319 58 H HA -0.158 4.406 4.556 0.014 0.000 0.299 58 H C 1.415 176.626 175.328 -0.195 0.000 1.092 58 H CA 1.787 57.728 56.048 -0.180 0.000 1.302 58 H CB -0.214 29.346 29.762 -0.337 0.000 1.373 58 H HN 0.139 nan 8.280 nan 0.000 0.497 59 F N -0.025 119.849 119.950 -0.127 0.000 2.259 59 F HA -0.019 4.513 4.527 0.008 0.000 0.298 59 F C 2.375 178.129 175.800 -0.077 0.000 1.088 59 F CA 0.721 58.639 58.000 -0.136 0.000 1.358 59 F CB -0.344 38.697 39.000 0.068 0.000 1.040 59 F HN 0.165 nan 8.300 nan 0.000 0.505 60 L N -0.742 120.550 121.223 0.115 0.000 2.156 60 L HA -0.142 4.205 4.340 0.011 0.000 0.208 60 L C 2.584 179.469 176.870 0.025 0.000 1.095 60 L CA 1.047 55.933 54.840 0.077 0.000 0.770 60 L CB -0.421 41.676 42.059 0.063 0.000 0.914 60 L HN 0.003 nan 8.230 nan 0.000 0.439 61 R N -0.440 120.033 120.500 -0.045 0.000 2.092 61 R HA -0.157 4.189 4.340 0.011 0.000 0.231 61 R C 2.166 178.454 176.300 -0.021 0.000 1.119 61 R CA 1.025 57.088 56.100 -0.063 0.000 0.970 61 R CB -0.368 29.874 30.300 -0.096 0.000 0.864 61 R HN 0.180 nan 8.270 nan 0.000 0.440 62 L N 1.701 122.859 121.223 -0.108 0.000 2.131 62 L HA -0.145 4.201 4.340 0.011 0.000 0.210 62 L C 1.249 178.152 176.870 0.055 0.000 1.092 62 L CA 1.695 56.497 54.840 -0.063 0.000 0.759 62 L CB -0.485 41.491 42.059 -0.138 0.000 0.903 62 L HN 0.085 nan 8.230 nan 0.000 0.435 63 N N -1.818 116.935 118.700 0.088 0.000 2.453 63 N HA -0.206 4.541 4.740 0.011 0.000 0.183 63 N C 1.572 177.173 175.510 0.152 0.000 1.041 63 N CA 0.792 53.912 53.050 0.117 0.000 0.900 63 N CB -0.360 38.196 38.487 0.115 0.000 0.961 63 N HN 0.465 nan 8.380 nan 0.000 0.443 64 Y N 1.276 121.582 120.300 0.010 0.000 2.314 64 Y HA -0.097 4.454 4.550 0.003 0.000 0.293 64 Y C 1.944 177.851 175.900 0.012 0.000 1.129 64 Y CA 1.471 59.577 58.100 0.009 0.000 1.201 64 Y CB 0.009 38.470 38.460 0.002 0.000 0.999 64 Y HN 0.129 nan 8.280 nan 0.000 0.541 65 T N -3.740 110.877 114.554 0.104 0.000 3.043 65 T HA 0.335 4.692 4.350 0.011 0.000 0.272 65 T C 0.234 174.949 174.700 0.025 0.000 0.990 65 T CA -0.119 61.992 62.100 0.019 0.000 0.897 65 T CB -0.235 68.670 68.868 0.061 0.000 1.111 65 T HN 0.003 nan 8.240 nan 0.000 0.529 66 S N 0.824 116.552 115.700 0.047 0.000 2.509 66 S HA 0.748 5.224 4.470 0.011 0.000 0.297 66 S C 1.416 176.066 174.600 0.084 0.000 1.118 66 S CA -0.391 57.842 58.200 0.055 0.000 1.074 66 S CB 1.623 64.857 63.200 0.057 0.000 1.038 66 S HN 0.421 nan 8.310 nan 0.000 0.498 67 A N 2.351 125.233 122.820 0.104 0.000 1.897 67 A HA 0.126 4.452 4.320 0.011 0.000 0.215 67 A C 0.768 178.531 177.584 0.300 0.000 1.181 67 A CA 0.870 53.024 52.037 0.194 0.000 0.620 67 A CB -0.271 18.845 19.000 0.193 0.000 0.821 67 A HN 0.607 nan 8.150 nan 0.000 0.443 68 V N 2.251 122.298 119.914 0.221 0.000 2.385 68 V HA 0.343 4.469 4.120 0.011 0.000 0.269 68 V C 0.635 176.842 176.094 0.187 0.000 1.043 68 V CA 0.030 62.492 62.300 0.269 0.000 0.906 68 V CB 0.440 32.356 31.823 0.155 0.000 0.995 68 V HN 0.581 nan 8.190 nan 0.000 0.467 69 T N 3.827 118.503 114.554 0.204 0.000 2.912 69 T HA 0.698 5.055 4.350 0.011 0.000 0.280 69 T C -0.385 174.419 174.700 0.173 0.000 0.989 69 T CA -0.796 61.398 62.100 0.157 0.000 0.995 69 T CB 1.576 70.519 68.868 0.125 0.000 1.077 69 T HN 0.224 nan 8.240 nan 0.000 0.531 70 I N 1.270 121.942 120.570 0.169 0.000 2.404 70 I HA 0.671 4.847 4.170 0.011 0.000 0.293 70 I C 0.776 176.968 176.117 0.125 0.000 0.992 70 I CA -0.430 60.983 61.300 0.190 0.000 1.149 70 I CB 0.825 38.971 38.000 0.244 0.000 1.315 70 I HN 1.063 nan 8.210 nan 0.000 0.446 71 G N 3.678 112.535 108.800 0.094 0.000 3.086 71 G HA2 0.852 4.819 3.960 0.011 0.000 0.282 71 G HA3 0.852 4.819 3.960 0.011 0.000 0.282 71 G C -1.780 173.109 174.900 -0.019 0.000 1.343 71 G CA -0.622 44.502 45.100 0.041 0.000 0.895 71 G HN 0.748 nan 8.290 nan 0.000 0.557 72 A N 0.439 123.241 122.820 -0.031 0.000 2.393 72 A HA 0.643 4.970 4.320 0.011 0.000 0.306 72 A C -0.444 177.105 177.584 -0.058 0.000 1.050 72 A CA -0.575 51.421 52.037 -0.069 0.000 0.724 72 A CB 1.242 20.204 19.000 -0.064 0.000 1.248 72 A HN 0.836 nan 8.150 nan 0.000 0.424 73 D N 1.895 122.248 120.400 -0.079 0.000 2.368 73 D HA 0.246 4.893 4.640 0.011 0.000 0.240 73 D C 1.222 177.483 176.300 -0.065 0.000 1.169 73 D CA 0.243 54.196 54.000 -0.078 0.000 0.906 73 D CB 1.174 41.911 40.800 -0.105 0.000 1.187 73 D HN 0.487 nan 8.370 nan 0.000 0.435 74 A N 1.981 124.765 122.820 -0.061 0.000 1.940 74 A HA -0.227 4.099 4.320 0.011 0.000 0.219 74 A C 1.621 179.177 177.584 -0.048 0.000 1.176 74 A CA 1.539 53.547 52.037 -0.048 0.000 0.631 74 A CB -0.426 18.547 19.000 -0.045 0.000 0.814 74 A HN 0.663 nan 8.150 nan 0.000 0.446 75 D N -0.972 119.393 120.400 -0.059 0.000 2.350 75 D HA -0.103 4.544 4.640 0.011 0.000 0.216 75 D C 0.463 176.732 176.300 -0.051 0.000 0.968 75 D CA 1.002 54.970 54.000 -0.053 0.000 0.894 75 D CB -0.330 40.433 40.800 -0.061 0.000 0.909 75 D HN 0.500 nan 8.370 nan 0.000 0.520 76 N N -0.511 118.155 118.700 -0.057 0.000 2.747 76 N HA -0.188 4.558 4.740 0.011 0.000 0.249 76 N C 0.752 176.223 175.510 -0.064 0.000 1.107 76 N CA 1.249 54.265 53.050 -0.056 0.000 0.707 76 N CB -1.265 37.198 38.487 -0.041 0.000 1.054 76 N HN 0.310 nan 8.380 nan 0.000 0.555 77 T N -4.751 109.757 114.554 -0.076 0.000 2.990 77 T HA 0.666 5.023 4.350 0.011 0.000 0.249 77 T C 0.556 175.190 174.700 -0.110 0.000 1.039 77 T CA 0.512 62.564 62.100 -0.080 0.000 1.036 77 T CB 0.594 69.421 68.868 -0.069 0.000 0.994 77 T HN 0.535 nan 8.240 nan 0.000 0.489 78 A N 0.496 123.233 122.820 -0.138 0.000 2.609 78 A HA 0.726 5.053 4.320 0.011 0.000 0.291 78 A C -1.351 176.074 177.584 -0.267 0.000 1.096 78 A CA -0.956 50.957 52.037 -0.207 0.000 0.684 78 A CB 0.946 19.831 19.000 -0.192 0.000 1.282 78 A HN 0.331 nan 8.150 nan 0.000 0.412 79 L N 1.124 122.071 121.223 -0.460 0.000 2.350 79 L HA 0.610 4.956 4.340 0.011 0.000 0.275 79 L C -0.320 176.247 176.870 -0.505 0.000 1.099 79 L CA -0.771 53.735 54.840 -0.556 0.000 0.808 79 L CB 1.507 42.981 42.059 -0.974 0.000 1.149 79 L HN 0.667 nan 8.230 nan 0.000 0.442 80 V N 0.267 120.106 119.914 -0.126 0.000 2.656 80 V HA 0.817 4.944 4.120 0.011 0.000 0.307 80 V C -0.070 176.231 176.094 0.344 0.000 1.051 80 V CA -0.867 61.513 62.300 0.133 0.000 0.893 80 V CB 1.484 33.353 31.823 0.077 0.000 0.999 80 V HN 0.794 nan 8.190 nan 0.000 0.426 81 A N 5.344 128.436 122.820 0.453 0.000 2.363 81 A HA 0.879 5.206 4.320 0.011 0.000 0.270 81 A C -0.434 177.434 177.584 0.474 0.000 1.121 81 A CA -0.450 51.789 52.037 0.338 0.000 0.800 81 A CB 0.308 19.333 19.000 0.041 0.000 1.052 81 A HN 1.015 nan 8.150 nan 0.000 0.493 82 L N 1.075 122.539 121.223 0.402 0.000 2.371 82 L HA 0.651 4.997 4.340 0.011 0.000 0.262 82 L C -1.052 175.998 176.870 0.300 0.000 1.006 82 L CA -0.690 54.319 54.840 0.281 0.000 0.818 82 L CB 2.172 44.318 42.059 0.145 0.000 1.354 82 L HN 0.784 nan 8.230 nan 0.000 0.415 83 Y N 1.337 121.600 120.300 -0.062 0.000 2.348 83 Y HA 0.466 5.026 4.550 0.016 0.000 0.321 83 Y C -1.188 174.660 175.900 -0.086 0.000 1.163 83 Y CA -0.655 57.412 58.100 -0.056 0.000 1.070 83 Y CB 1.461 39.886 38.460 -0.059 0.000 1.250 83 Y HN 0.519 nan 8.280 nan 0.000 0.425 84 R N 5.060 125.257 120.500 -0.506 0.000 2.778 84 R HA 0.844 5.191 4.340 0.011 0.000 0.277 84 R C -1.912 174.154 176.300 -0.391 0.000 0.977 84 R CA -1.192 54.719 56.100 -0.316 0.000 0.950 84 R CB 2.077 32.269 30.300 -0.180 0.000 1.165 84 R HN 0.448 nan 8.270 nan 0.000 0.474 85 L N 1.874 122.994 121.223 -0.173 0.000 2.455 85 L HA 0.457 4.803 4.340 0.011 0.000 0.264 85 L C -2.476 174.365 176.870 -0.048 0.000 0.968 85 L CA -2.075 52.703 54.840 -0.103 0.000 0.827 85 L CB 1.867 43.917 42.059 -0.015 0.000 1.317 85 L HN 0.487 nan 8.230 nan 0.000 0.407 86 P HA 0.071 nan 4.420 nan 0.000 0.271 86 P C -0.218 177.083 177.300 0.001 0.000 1.218 86 P CA -0.287 62.807 63.100 -0.009 0.000 0.780 86 P CB 1.007 32.700 31.700 -0.011 0.000 0.901 87 Q N 1.940 121.752 119.800 0.020 0.000 2.234 87 Q HA -0.144 4.203 4.340 0.011 0.000 0.206 87 Q C 2.210 178.214 176.000 0.007 0.000 0.980 87 Q CA 2.548 58.360 55.803 0.016 0.000 0.869 87 Q CB -1.566 27.200 28.738 0.047 0.000 0.912 87 Q HN 0.718 nan 8.270 nan 0.000 0.436 88 T N -0.155 114.402 114.554 0.005 0.000 3.051 88 T HA 0.002 4.358 4.350 0.011 0.000 0.269 88 T C 1.098 175.796 174.700 -0.004 0.000 1.127 88 T CA 0.539 62.636 62.100 -0.003 0.000 1.107 88 T CB -0.047 68.814 68.868 -0.012 0.000 0.898 88 T HN 0.067 nan 8.240 nan 0.000 0.517 89 S N 1.666 117.364 115.700 -0.002 0.000 2.576 89 S HA 0.372 4.849 4.470 0.011 0.000 0.272 89 S C 1.022 175.622 174.600 0.000 0.000 1.352 89 S CA -0.054 58.148 58.200 0.003 0.000 1.021 89 S CB 0.859 64.065 63.200 0.011 0.000 0.887 89 S HN 0.776 nan 8.310 nan 0.000 0.542 90 T N -1.226 113.332 114.554 0.006 0.000 2.847 90 T HA 0.317 4.674 4.350 0.011 0.000 0.279 90 T C 1.016 175.716 174.700 -0.000 0.000 0.984 90 T CA -0.728 61.372 62.100 0.001 0.000 0.988 90 T CB 0.748 69.619 68.868 0.005 0.000 1.040 90 T HN 0.691 nan 8.240 nan 0.000 0.528 91 E N -0.272 119.923 120.200 -0.007 0.000 2.204 91 E HA -0.197 4.159 4.350 0.011 0.000 0.195 91 E C 1.896 178.497 176.600 0.002 0.000 0.990 91 E CA 0.877 57.268 56.400 -0.014 0.000 0.821 91 E CB 0.007 29.695 29.700 -0.019 0.000 0.750 91 E HN 0.737 nan 8.360 nan 0.000 0.477 92 E N 1.073 121.280 120.200 0.012 0.000 2.072 92 E HA -0.207 4.149 4.350 0.011 0.000 0.190 92 E C 1.570 178.193 176.600 0.039 0.000 0.982 92 E CA 1.187 57.600 56.400 0.023 0.000 0.803 92 E CB 0.048 29.760 29.700 0.020 0.000 0.755 92 E HN 0.410 nan 8.360 nan 0.000 0.453 93 E N 0.345 120.570 120.200 0.041 0.000 2.106 93 E HA -0.098 4.258 4.350 0.011 0.000 0.192 93 E C 2.059 178.713 176.600 0.091 0.000 0.984 93 E CA 0.930 57.368 56.400 0.064 0.000 0.806 93 E CB -0.101 29.632 29.700 0.056 0.000 0.750 93 E HN 0.323 nan 8.360 nan 0.000 0.458 94 A N 1.576 124.435 122.820 0.065 0.000 1.858 94 A HA -0.171 4.155 4.320 0.011 0.000 0.216 94 A C 2.184 179.835 177.584 0.110 0.000 1.190 94 A CA 0.968 53.050 52.037 0.075 0.000 0.617 94 A CB -0.772 18.227 19.000 -0.002 0.000 0.827 94 A HN 0.259 nan 8.150 nan 0.000 0.443 95 L N -0.440 120.828 121.223 0.074 0.000 1.990 95 L HA -0.222 4.124 4.340 0.011 0.000 0.213 95 L C 2.683 179.645 176.870 0.153 0.000 1.072 95 L CA 2.370 57.272 54.840 0.102 0.000 0.755 95 L CB -0.658 41.437 42.059 0.060 0.000 0.889 95 L HN 0.439 nan 8.230 nan 0.000 0.432 96 T N -0.561 114.057 114.554 0.107 0.000 2.720 96 T HA -0.167 4.190 4.350 0.011 0.000 0.268 96 T C 1.613 176.355 174.700 0.069 0.000 1.037 96 T CA 1.300 63.450 62.100 0.083 0.000 1.144 96 T CB -0.758 68.150 68.868 0.067 0.000 0.864 96 T HN 0.651 nan 8.240 nan 0.000 0.444 97 G N 0.532 109.399 108.800 0.111 0.000 2.421 97 G HA2 -0.202 3.765 3.960 0.011 0.000 0.216 97 G HA3 -0.202 3.765 3.960 0.011 0.000 0.216 97 G C 1.358 176.261 174.900 0.005 0.000 1.171 97 G CA 0.534 45.653 45.100 0.031 0.000 0.775 97 G HN 0.464 nan 8.290 nan 0.000 0.543 98 F N 1.720 121.698 119.950 0.047 0.000 2.095 98 F HA -0.053 4.480 4.527 0.010 0.000 0.298 98 F C 2.722 178.586 175.800 0.107 0.000 1.104 98 F CA 2.086 60.159 58.000 0.122 0.000 1.232 98 F CB -0.201 38.883 39.000 0.139 0.000 0.987 98 F HN 0.280 nan 8.300 nan 0.000 0.475 99 E N -0.080 120.197 120.200 0.127 0.000 2.085 99 E HA -0.257 4.100 4.350 0.011 0.000 0.194 99 E C 2.073 178.613 176.600 -0.100 0.000 0.994 99 E CA 1.486 57.892 56.400 0.011 0.000 0.801 99 E CB -0.490 29.250 29.700 0.066 0.000 0.743 99 E HN 0.385 nan 8.360 nan 0.000 0.453 100 L N 0.413 121.566 121.223 -0.116 0.000 2.056 100 L HA -0.108 4.239 4.340 0.011 0.000 0.207 100 L C 2.036 178.792 176.870 -0.190 0.000 1.078 100 L CA 1.475 56.213 54.840 -0.170 0.000 0.749 100 L CB -0.506 41.406 42.059 -0.246 0.000 0.901 100 L HN 0.098 nan 8.230 nan 0.000 0.433 101 F N -0.395 119.319 119.950 -0.394 0.000 2.069 101 F HA -0.297 4.236 4.527 0.010 0.000 0.298 101 F C 2.186 177.801 175.800 -0.309 0.000 1.113 101 F CA 1.806 59.600 58.000 -0.343 0.000 1.214 101 F CB -0.084 38.734 39.000 -0.303 0.000 0.978 101 F HN 0.098 nan 8.300 nan 0.000 0.474 102 I N 0.064 120.372 120.570 -0.437 0.000 2.264 102 I HA -0.292 3.885 4.170 0.011 0.000 0.248 102 I C 2.750 178.661 176.117 -0.342 0.000 1.111 102 I CA 1.640 62.656 61.300 -0.473 0.000 1.382 102 I CB -1.094 36.658 38.000 -0.413 0.000 1.060 102 I HN 0.222 nan 8.210 nan 0.000 0.418 103 S N 0.277 115.824 115.700 -0.255 0.000 2.368 103 S HA -0.185 4.291 4.470 0.011 0.000 0.225 103 S C 2.035 176.513 174.600 -0.203 0.000 1.030 103 S CA 1.542 59.632 58.200 -0.182 0.000 0.999 103 S CB -0.327 62.795 63.200 -0.130 0.000 0.844 103 S HN 0.474 nan 8.310 nan 0.000 0.459 104 N N 0.706 119.259 118.700 -0.245 0.000 2.188 104 N HA -0.057 4.689 4.740 0.011 0.000 0.184 104 N C 1.769 177.082 175.510 -0.329 0.000 1.018 104 N CA 1.316 54.222 53.050 -0.241 0.000 0.858 104 N CB -0.330 38.034 38.487 -0.205 0.000 0.989 104 N HN 0.273 nan 8.380 nan 0.000 0.426 105 V N 1.968 121.603 119.914 -0.465 0.000 2.407 105 V HA -0.199 3.927 4.120 0.011 0.000 0.248 105 V C 2.173 178.084 176.094 -0.306 0.000 1.055 105 V CA 1.483 63.493 62.300 -0.484 0.000 1.049 105 V CB -0.319 31.154 31.823 -0.583 0.000 0.662 105 V HN 0.280 nan 8.190 nan 0.000 0.455 106 K N -0.278 119.981 120.400 -0.235 0.000 2.057 106 K HA -0.237 4.089 4.320 0.011 0.000 0.207 106 K C 2.291 178.826 176.600 -0.109 0.000 1.049 106 K CA 1.546 57.750 56.287 -0.138 0.000 0.931 106 K CB -0.246 32.186 32.500 -0.113 0.000 0.714 106 K HN 0.459 nan 8.250 nan 0.000 0.440 107 Q N 1.239 120.961 119.800 -0.130 0.000 2.050 107 Q HA -0.158 4.189 4.340 0.011 0.000 0.202 107 Q C 2.093 178.044 176.000 -0.082 0.000 0.980 107 Q CA 1.331 57.079 55.803 -0.091 0.000 0.840 107 Q CB -0.060 28.622 28.738 -0.094 0.000 0.898 107 Q HN 0.342 nan 8.270 nan 0.000 0.424 108 L N 0.391 121.509 121.223 -0.174 0.000 2.265 108 L HA -0.156 4.191 4.340 0.011 0.000 0.215 108 L C 1.986 178.822 176.870 -0.056 0.000 1.117 108 L CA 1.111 55.829 54.840 -0.204 0.000 0.782 108 L CB -0.114 41.536 42.059 -0.681 0.000 0.914 108 L HN 0.099 nan 8.230 nan 0.000 0.441 109 K N -0.235 120.143 120.400 -0.037 0.000 2.404 109 K HA 0.104 4.431 4.320 0.011 0.000 0.194 109 K C 0.201 176.875 176.600 0.123 0.000 1.023 109 K CA -0.051 56.274 56.287 0.064 0.000 1.094 109 K CB 0.260 32.782 32.500 0.038 0.000 0.841 109 K HN 0.409 nan 8.250 nan 0.000 0.523 110 E N 1.184 121.456 120.200 0.120 0.000 2.376 110 E HA 0.079 4.436 4.350 0.011 0.000 0.254 110 E C 0.098 176.876 176.600 0.298 0.000 1.213 110 E CA -0.134 56.381 56.400 0.192 0.000 0.945 110 E CB 0.507 30.240 29.700 0.056 0.000 1.057 110 E HN 0.229 nan 8.360 nan 0.000 0.479 111 H N 0.000 119.077 119.070 0.011 0.000 2.539 111 H HA 0.000 4.562 4.556 0.011 0.000 0.296 111 H CA 0.000 56.054 56.048 0.011 0.000 1.023 111 H CB 0.000 29.773 29.762 0.018 0.000 1.292 111 H HN 0.000 nan 8.280 nan 0.000 0.496