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 3o0l_1_A DATA FIRST_RESID 20 DATA SEQUENCE HTGGIXISST GEVRVDNGSF HSDVDVSAVT TQAEAGFLRA RGTIISKSPK DATA SEQUENCE DQRLQYKFTW YDINGATVED EGVSWKSLKL HGKQQXQVTA LSPNATAVRC DATA SEQUENCE ELYVREAIS 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 20 H HA 0.000 nan 4.556 nan 0.000 0.296 20 H C 0.000 175.325 175.328 -0.004 0.000 0.993 20 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 20 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 21 T N -0.255 114.299 114.554 -0.000 0.000 2.883 21 T HA 0.884 5.234 4.350 0.001 0.000 0.296 21 T C 0.430 175.133 174.700 0.005 0.000 1.117 21 T CA -0.209 61.892 62.100 0.001 0.000 1.006 21 T CB 1.878 70.749 68.868 0.004 0.000 1.191 21 T HN 1.972 nan 8.240 nan 0.000 0.508 22 G N -1.068 107.737 108.800 0.007 0.000 3.140 22 G HA2 0.833 4.794 3.960 0.001 0.000 0.271 22 G HA3 0.833 4.794 3.960 0.001 0.000 0.271 22 G C -0.518 174.394 174.900 0.021 0.000 1.370 22 G CA -0.690 44.419 45.100 0.015 0.000 1.014 22 G HN 1.140 nan 8.290 nan 0.000 0.541 23 G N -1.339 107.480 108.800 0.032 0.000 2.660 23 G HA2 0.633 4.593 3.960 0.001 0.000 0.294 23 G HA3 0.633 4.593 3.960 0.001 0.000 0.294 23 G C -1.474 173.451 174.900 0.041 0.000 1.369 23 G CA -0.489 44.631 45.100 0.033 0.000 0.912 23 G HN 0.737 nan 8.290 nan 0.000 0.479 27 S N 1.742 117.443 115.700 0.002 0.000 2.638 27 S HA 0.490 4.960 4.470 0.001 0.000 0.298 27 S C 0.901 175.499 174.600 -0.004 0.000 1.111 27 S CA 0.059 58.258 58.200 -0.001 0.000 1.027 27 S CB 1.830 65.028 63.200 -0.003 0.000 1.064 27 S HN 0.791 nan 8.310 nan 0.000 0.525 28 S N 0.174 115.871 115.700 -0.005 0.000 2.507 28 S HA -0.091 4.380 4.470 0.001 0.000 0.235 28 S C 1.530 176.124 174.600 -0.011 0.000 0.988 28 S CA 0.976 59.171 58.200 -0.008 0.000 0.944 28 S CB -1.285 61.911 63.200 -0.007 0.000 0.762 28 S HN 1.040 nan 8.310 nan 0.000 0.526 29 T N -2.804 111.744 114.554 -0.010 0.000 3.129 29 T HA 0.492 4.843 4.350 0.001 0.000 0.251 29 T C 1.519 176.210 174.700 -0.015 0.000 1.117 29 T CA 0.525 62.618 62.100 -0.012 0.000 1.034 29 T CB -0.174 68.689 68.868 -0.009 0.000 0.968 29 T HN 1.079 nan 8.240 nan 0.000 0.526 30 G N 0.880 109.671 108.800 -0.015 0.000 2.159 30 G HA2 -0.214 3.746 3.960 0.001 0.000 0.227 30 G HA3 -0.214 3.746 3.960 0.001 0.000 0.227 30 G C -0.251 174.642 174.900 -0.012 0.000 0.986 30 G CA -0.006 45.083 45.100 -0.018 0.000 0.651 30 G HN 0.769 nan 8.290 nan 0.000 0.523 31 E N 0.196 120.391 120.200 -0.008 0.000 2.283 31 E HA 0.565 4.915 4.350 0.001 0.000 0.278 31 E C -0.405 176.196 176.600 0.003 0.000 1.027 31 E CA -0.568 55.830 56.400 -0.004 0.000 0.843 31 E CB 1.300 30.997 29.700 -0.004 0.000 1.062 31 E HN 0.166 nan 8.360 nan 0.000 0.401 32 V N 5.548 125.466 119.914 0.008 0.000 2.525 32 V HA 0.416 4.536 4.120 0.001 0.000 0.299 32 V C -0.553 175.553 176.094 0.020 0.000 1.034 32 V CA -0.822 61.488 62.300 0.017 0.000 0.863 32 V CB 1.563 33.402 31.823 0.026 0.000 0.999 32 V HN 0.733 nan 8.190 nan 0.000 0.423 33 R N 3.397 123.911 120.500 0.023 0.000 2.670 33 R HA 0.937 5.278 4.340 0.001 0.000 0.289 33 R C -1.864 174.461 176.300 0.043 0.000 0.965 33 R CA -0.767 55.347 56.100 0.024 0.000 0.899 33 R CB 2.266 32.575 30.300 0.015 0.000 1.173 33 R HN 0.341 nan 8.270 nan 0.000 0.456 34 V N 2.067 122.012 119.914 0.051 0.000 2.588 34 V HA 0.382 4.503 4.120 0.001 0.000 0.304 34 V C -0.967 175.163 176.094 0.060 0.000 1.042 34 V CA -0.736 61.619 62.300 0.091 0.000 0.877 34 V CB 2.016 33.962 31.823 0.207 0.000 0.996 34 V HN 0.860 nan 8.190 nan 0.000 0.425 35 D N 3.846 124.284 120.400 0.065 0.000 2.575 35 D HA 0.316 4.956 4.640 0.001 0.000 0.250 35 D C -1.068 175.221 176.300 -0.018 0.000 1.279 35 D CA -0.247 53.760 54.000 0.011 0.000 0.925 35 D CB 2.173 43.065 40.800 0.153 0.000 1.261 35 D HN 0.507 nan 8.370 nan 0.000 0.567 36 N N 1.591 120.242 118.700 -0.082 0.000 2.640 36 N HA 0.377 5.117 4.740 0.001 0.000 0.262 36 N C 0.550 176.031 175.510 -0.047 0.000 1.174 36 N CA 0.236 53.280 53.050 -0.010 0.000 0.791 36 N CB 1.069 39.593 38.487 0.062 0.000 1.279 36 N HN 0.625 nan 8.380 nan 0.000 0.535 37 G N 2.037 110.807 108.800 -0.050 0.000 2.596 37 G HA2 -0.384 3.576 3.960 0.001 0.000 0.304 37 G HA3 -0.384 3.576 3.960 0.001 0.000 0.304 37 G C 1.026 175.888 174.900 -0.064 0.000 1.189 37 G CA 0.859 45.945 45.100 -0.023 0.000 0.986 37 G HN 1.141 nan 8.290 nan 0.000 0.548 38 S N -0.302 115.391 115.700 -0.011 0.000 2.527 38 S HA 0.374 4.845 4.470 0.001 0.000 0.222 38 S C 0.865 175.444 174.600 -0.034 0.000 0.985 38 S CA 1.000 59.222 58.200 0.037 0.000 0.921 38 S CB 0.089 63.332 63.200 0.073 0.000 0.772 38 S HN 1.143 nan 8.310 nan 0.000 0.529 39 F N 4.294 124.071 119.950 -0.289 0.000 2.445 39 F HA 0.398 4.925 4.527 0.000 0.000 0.359 39 F C 0.088 175.571 175.800 -0.529 0.000 1.101 39 F CA -0.646 57.194 58.000 -0.267 0.000 1.177 39 F CB 0.351 39.252 39.000 -0.164 0.000 1.110 39 F HN 0.177 nan 8.300 nan 0.000 0.522 40 H N 4.138 122.799 119.070 -0.681 0.000 2.840 40 H HA 0.374 4.930 4.556 0.000 0.000 0.340 40 H C -0.823 174.090 175.328 -0.690 0.000 1.004 40 H CA -0.663 55.080 56.048 -0.509 0.000 1.288 40 H CB 1.711 31.331 29.762 -0.237 0.000 1.607 40 H HN 0.615 nan 8.280 nan 0.000 0.522 41 S N 2.349 117.778 115.700 -0.452 0.000 2.599 41 S HA 0.518 4.989 4.470 0.001 0.000 0.287 41 S C -0.966 173.576 174.600 -0.096 0.000 1.105 41 S CA -0.872 57.161 58.200 -0.278 0.000 0.899 41 S CB 3.241 66.302 63.200 -0.232 0.000 1.100 41 S HN 0.562 nan 8.310 nan 0.000 0.482 42 D N 0.701 121.067 120.400 -0.057 0.000 2.452 42 D HA 0.475 5.115 4.640 0.001 0.000 0.226 42 D C -1.620 174.671 176.300 -0.015 0.000 1.366 42 D CA -0.145 53.840 54.000 -0.025 0.000 0.986 42 D CB 1.635 42.419 40.800 -0.027 0.000 1.420 42 D HN 0.472 nan 8.370 nan 0.000 0.583 43 V N 2.726 122.639 119.914 -0.002 0.000 2.735 43 V HA 0.523 4.644 4.120 0.001 0.000 0.310 43 V C -0.558 175.536 176.094 -0.001 0.000 1.061 43 V CA -0.836 61.465 62.300 0.001 0.000 0.913 43 V CB 2.266 34.097 31.823 0.014 0.000 1.005 43 V HN 0.496 nan 8.190 nan 0.000 0.428 44 D N 2.030 122.426 120.400 -0.007 0.000 2.391 44 D HA 0.633 5.274 4.640 0.001 0.000 0.245 44 D C -1.194 175.093 176.300 -0.021 0.000 1.069 44 D CA -0.155 53.837 54.000 -0.013 0.000 0.831 44 D CB 1.964 42.757 40.800 -0.013 0.000 1.204 44 D HN 0.288 nan 8.370 nan 0.000 0.503 45 V N 3.357 123.255 119.914 -0.028 0.000 2.448 45 V HA 0.712 4.833 4.120 0.001 0.000 0.295 45 V C -0.226 175.837 176.094 -0.051 0.000 1.025 45 V CA -0.568 61.704 62.300 -0.046 0.000 0.859 45 V CB 1.286 33.078 31.823 -0.051 0.000 0.988 45 V HN 0.733 nan 8.190 nan 0.000 0.431 46 S N 3.407 119.076 115.700 -0.051 0.000 2.579 46 S HA 0.983 5.453 4.470 0.001 0.000 0.272 46 S C -0.834 173.753 174.600 -0.022 0.000 1.141 46 S CA -0.220 57.956 58.200 -0.040 0.000 0.843 46 S CB 2.397 65.583 63.200 -0.024 0.000 1.122 46 S HN 1.647 nan 8.310 nan 0.000 0.468 47 A N 0.721 123.538 122.820 -0.005 0.000 2.572 47 A HA 0.918 5.239 4.320 0.001 0.000 0.295 47 A C -1.199 176.401 177.584 0.026 0.000 1.072 47 A CA -0.731 51.337 52.037 0.051 0.000 0.691 47 A CB 1.609 20.677 19.000 0.114 0.000 1.291 47 A HN 1.831 nan 8.150 nan 0.000 0.404 48 V N 0.599 120.532 119.914 0.032 0.000 3.114 48 V HA 0.841 4.962 4.120 0.001 0.000 0.308 48 V C -0.264 175.831 176.094 0.002 0.000 1.168 48 V CA 0.183 62.489 62.300 0.012 0.000 1.015 48 V CB 2.689 34.521 31.823 0.014 0.000 1.050 48 V HN 1.543 nan 8.190 nan 0.000 0.433 49 T N 0.943 115.504 114.554 0.012 0.000 2.829 49 T HA 0.756 5.107 4.350 0.001 0.000 0.282 49 T C -0.191 174.539 174.700 0.050 0.000 0.990 49 T CA -0.008 62.118 62.100 0.042 0.000 1.028 49 T CB 1.291 70.214 68.868 0.092 0.000 0.951 49 T HN 1.142 nan 8.240 nan 0.000 0.460 50 T N 0.610 115.200 114.554 0.060 0.000 2.930 50 T HA 0.495 4.845 4.350 0.001 0.000 0.290 50 T C -0.373 174.365 174.700 0.063 0.000 1.052 50 T CA -1.135 60.995 62.100 0.050 0.000 1.017 50 T CB 1.205 70.095 68.868 0.037 0.000 1.137 50 T HN 0.699 nan 8.240 nan 0.000 0.511 51 Q N 0.694 120.524 119.800 0.050 0.000 2.313 51 Q HA 0.547 4.887 4.340 0.001 0.000 0.266 51 Q C -0.036 175.998 176.000 0.056 0.000 0.989 51 Q CA -0.598 55.236 55.803 0.052 0.000 0.890 51 Q CB 1.015 29.776 28.738 0.038 0.000 1.200 51 Q HN 0.881 nan 8.270 nan 0.000 0.396 52 A N 2.726 125.590 122.820 0.074 0.000 2.373 52 A HA 0.506 4.827 4.320 0.001 0.000 0.291 52 A C -0.434 177.197 177.584 0.079 0.000 1.171 52 A CA -0.781 51.299 52.037 0.071 0.000 0.922 52 A CB 0.875 19.929 19.000 0.090 0.000 1.400 52 A HN 0.611 nan 8.150 nan 0.000 0.474 53 E N -0.638 119.596 120.200 0.056 0.000 2.374 53 E HA 0.435 4.785 4.350 0.001 0.000 0.260 53 E C 0.603 177.266 176.600 0.105 0.000 1.101 53 E CA 0.911 57.340 56.400 0.048 0.000 0.907 53 E CB 0.884 30.586 29.700 0.003 0.000 1.014 53 E HN 1.634 nan 8.360 nan 0.000 0.427 54 A N 1.267 124.143 122.820 0.095 0.000 2.872 54 A HA -0.166 4.155 4.320 0.001 0.000 0.273 54 A C 1.235 178.972 177.584 0.256 0.000 1.442 54 A CA 1.828 53.950 52.037 0.141 0.000 0.801 54 A CB -2.194 16.864 19.000 0.096 0.000 1.031 54 A HN 1.400 nan 8.150 nan 0.000 0.582 55 G N -3.880 105.015 108.800 0.158 0.000 2.159 55 G HA2 -0.190 3.771 3.960 0.001 0.000 0.256 55 G HA3 -0.190 3.771 3.960 0.001 0.000 0.256 55 G C 0.044 174.910 174.900 -0.056 0.000 0.977 55 G CA 0.528 45.654 45.100 0.044 0.000 0.652 55 G HN 1.340 nan 8.290 nan 0.000 0.531 56 F N 0.136 120.052 119.950 -0.056 0.000 2.370 56 F HA 0.757 5.285 4.527 0.001 0.000 0.319 56 F C 1.097 176.864 175.800 -0.055 0.000 1.129 56 F CA -0.719 57.228 58.000 -0.088 0.000 1.109 56 F CB 0.855 39.787 39.000 -0.112 0.000 1.262 56 F HN -0.019 nan 8.300 nan 0.000 0.534 57 L N 1.376 122.634 121.223 0.058 0.000 2.322 57 L HA 0.636 4.976 4.340 0.001 0.000 0.269 57 L C -0.448 176.509 176.870 0.145 0.000 1.012 57 L CA -1.071 53.835 54.840 0.110 0.000 0.815 57 L CB 2.067 44.235 42.059 0.183 0.000 1.295 57 L HN 0.497 nan 8.230 nan 0.000 0.438 58 R N 1.214 121.815 120.500 0.168 0.000 2.513 58 R HA 0.695 5.036 4.340 0.001 0.000 0.301 58 R C -1.015 175.369 176.300 0.139 0.000 0.968 58 R CA -0.466 55.727 56.100 0.156 0.000 0.872 58 R CB 1.815 32.160 30.300 0.074 0.000 1.177 58 R HN 0.750 nan 8.270 nan 0.000 0.444 59 A N 4.663 127.534 122.820 0.085 0.000 2.363 59 A HA 0.445 4.765 4.320 0.001 0.000 0.270 59 A C -0.454 176.989 177.584 -0.235 0.000 1.121 59 A CA -0.437 51.429 52.037 -0.285 0.000 0.800 59 A CB 0.464 18.792 19.000 -1.120 0.000 1.052 59 A HN 0.805 nan 8.150 nan 0.000 0.493 60 R N 1.891 122.347 120.500 -0.072 0.000 2.451 60 R HA 0.514 4.855 4.340 0.001 0.000 0.307 60 R C -0.033 176.347 176.300 0.133 0.000 0.965 60 R CA -0.273 55.850 56.100 0.039 0.000 0.865 60 R CB 2.250 32.567 30.300 0.029 0.000 1.174 60 R HN 0.838 nan 8.270 nan 0.000 0.455 61 G N 0.319 109.260 108.800 0.236 0.000 2.453 61 G HA2 0.485 4.445 3.960 0.001 0.000 0.323 61 G HA3 0.485 4.445 3.960 0.001 0.000 0.323 61 G C -1.047 173.872 174.900 0.032 0.000 1.198 61 G CA -0.320 44.878 45.100 0.163 0.000 0.959 61 G HN 0.299 nan 8.290 nan 0.000 0.482 62 T N 0.357 114.901 114.554 -0.017 0.000 2.881 62 T HA 0.599 4.949 4.350 0.001 0.000 0.290 62 T C -0.926 173.737 174.700 -0.061 0.000 1.000 62 T CA -0.453 61.625 62.100 -0.036 0.000 0.978 62 T CB 0.685 69.543 68.868 -0.015 0.000 0.997 62 T HN 0.344 nan 8.240 nan 0.000 0.443 63 I N 6.175 126.701 120.570 -0.072 0.000 2.410 63 I HA 0.496 4.666 4.170 0.001 0.000 0.286 63 I C -0.535 175.562 176.117 -0.034 0.000 1.009 63 I CA -0.755 60.507 61.300 -0.064 0.000 1.111 63 I CB 1.650 39.595 38.000 -0.093 0.000 1.262 63 I HN 0.509 nan 8.210 nan 0.000 0.443 64 I N 4.589 125.147 120.570 -0.021 0.000 2.406 64 I HA 0.306 4.477 4.170 0.001 0.000 0.290 64 I C 0.188 176.301 176.117 -0.006 0.000 0.999 64 I CA -0.499 60.795 61.300 -0.010 0.000 1.124 64 I CB 2.038 40.032 38.000 -0.010 0.000 1.289 64 I HN 0.488 nan 8.210 nan 0.000 0.441 65 S N 5.493 121.193 115.700 -0.000 0.000 2.525 65 S HA 0.360 4.831 4.470 0.001 0.000 0.278 65 S C 0.197 174.793 174.600 -0.006 0.000 1.234 65 S CA -0.489 57.709 58.200 -0.003 0.000 1.058 65 S CB 0.722 63.922 63.200 0.001 0.000 0.983 65 S HN 0.659 nan 8.310 nan 0.000 0.495 66 K N 2.574 122.966 120.400 -0.013 0.000 2.758 66 K HA 0.216 4.536 4.320 0.001 0.000 0.208 66 K C -0.619 175.966 176.600 -0.025 0.000 1.091 66 K CA -0.246 56.031 56.287 -0.016 0.000 1.059 66 K CB 0.609 33.099 32.500 -0.015 0.000 0.801 66 K HN 0.675 nan 8.250 nan 0.000 0.470 67 S N -0.597 115.086 115.700 -0.029 0.000 2.570 67 S HA 0.397 4.867 4.470 0.001 0.000 0.286 67 S C -2.237 172.344 174.600 -0.032 0.000 1.099 67 S CA -1.290 56.884 58.200 -0.043 0.000 0.913 67 S CB 2.023 65.183 63.200 -0.067 0.000 1.085 67 S HN -0.156 nan 8.310 nan 0.000 0.480 68 P HA 0.020 nan 4.420 nan 0.000 0.219 68 P C -0.113 177.183 177.300 -0.007 0.000 1.150 68 P CA 0.840 63.929 63.100 -0.018 0.000 0.814 68 P CB 0.107 31.792 31.700 -0.025 0.000 0.787 69 K N 0.562 120.950 120.400 -0.020 0.000 2.118 69 K HA 0.197 4.517 4.320 0.001 0.000 0.267 69 K C -0.063 176.527 176.600 -0.017 0.000 0.991 69 K CA -0.736 55.545 56.287 -0.011 0.000 0.916 69 K CB 0.367 32.858 32.500 -0.014 0.000 1.041 69 K HN -0.115 nan 8.250 nan 0.000 0.455 70 D N 2.179 122.569 120.400 -0.017 0.000 2.472 70 D HA -0.055 4.585 4.640 0.001 0.000 0.237 70 D C -0.356 175.914 176.300 -0.051 0.000 1.141 70 D CA 0.728 54.685 54.000 -0.072 0.000 0.875 70 D CB 0.545 41.263 40.800 -0.137 0.000 1.192 70 D HN 0.246 nan 8.370 nan 0.000 0.450 71 Q N 1.383 121.149 119.800 -0.057 0.000 2.285 71 Q HA 0.284 4.624 4.340 0.001 0.000 0.269 71 Q C -0.992 175.004 176.000 -0.007 0.000 1.030 71 Q CA -0.824 54.977 55.803 -0.004 0.000 0.788 71 Q CB 1.986 30.730 28.738 0.010 0.000 1.266 71 Q HN 0.355 nan 8.270 nan 0.000 0.438 72 R N 3.726 124.237 120.500 0.019 0.000 2.357 72 R HA 0.585 4.926 4.340 0.001 0.000 0.296 72 R C -1.062 175.267 176.300 0.049 0.000 1.052 72 R CA 0.094 56.207 56.100 0.022 0.000 0.988 72 R CB 0.515 30.823 30.300 0.014 0.000 1.025 72 R HN 0.561 nan 8.270 nan 0.000 0.469 73 L N 2.555 123.818 121.223 0.065 0.000 2.359 73 L HA 0.478 4.819 4.340 0.001 0.000 0.256 73 L C -0.707 176.244 176.870 0.135 0.000 1.026 73 L CA -1.082 53.814 54.840 0.094 0.000 0.828 73 L CB 2.607 44.734 42.059 0.113 0.000 1.406 73 L HN 0.619 nan 8.230 nan 0.000 0.413 74 Q N 0.611 120.511 119.800 0.166 0.000 2.394 74 Q HA 0.575 4.916 4.340 0.001 0.000 0.273 74 Q C -1.887 174.401 176.000 0.479 0.000 1.089 74 Q CA -0.824 55.138 55.803 0.264 0.000 0.812 74 Q CB 3.294 32.129 28.738 0.163 0.000 1.353 74 Q HN 0.520 nan 8.270 nan 0.000 0.438 75 Y N -1.088 119.426 120.300 0.356 0.000 2.588 75 Y HA 0.765 5.315 4.550 -0.000 0.000 0.343 75 Y C -1.489 174.395 175.900 -0.027 0.000 1.065 75 Y CA -1.127 57.105 58.100 0.221 0.000 1.038 75 Y CB 1.674 40.135 38.460 0.000 0.000 1.297 75 Y HN 0.620 nan 8.280 nan 0.000 0.467 76 K N 1.215 121.442 120.400 -0.288 0.000 2.587 76 K HA 0.573 4.894 4.320 0.001 0.000 0.276 76 K C -2.347 174.080 176.600 -0.288 0.000 0.956 76 K CA -0.692 55.328 56.287 -0.444 0.000 0.857 76 K CB 1.551 33.559 32.500 -0.819 0.000 1.431 76 K HN 0.555 nan 8.250 nan 0.000 0.420 77 F N 1.177 121.093 119.950 -0.056 0.000 2.377 77 F HA 0.484 5.011 4.527 -0.000 0.000 0.328 77 F C 0.623 176.324 175.800 -0.165 0.000 1.094 77 F CA -0.008 57.920 58.000 -0.121 0.000 1.093 77 F CB 2.142 41.012 39.000 -0.217 0.000 1.214 77 F HN 0.696 nan 8.300 nan 0.000 0.518 78 T N -2.058 112.485 114.554 -0.018 0.000 2.916 78 T HA 0.635 4.985 4.350 0.001 0.000 0.292 78 T C -1.403 173.030 174.700 -0.445 0.000 1.055 78 T CA -0.899 61.125 62.100 -0.128 0.000 1.009 78 T CB 1.351 70.192 68.868 -0.045 0.000 1.118 78 T HN 0.479 nan 8.240 nan 0.000 0.497 79 W N 0.359 121.431 121.300 -0.379 0.000 2.844 79 W HA 0.695 5.354 4.660 -0.000 0.000 0.340 79 W C -1.447 174.674 176.519 -0.664 0.000 1.093 79 W CA -0.849 56.300 57.345 -0.326 0.000 1.212 79 W CB 1.656 31.022 29.460 -0.158 0.000 1.422 79 W HN 0.671 nan 8.180 nan 0.000 0.515 80 Y N 1.435 121.894 120.300 0.264 0.000 2.512 80 Y HA 0.305 4.856 4.550 0.001 0.000 0.348 80 Y C 0.324 176.301 175.900 0.129 0.000 0.990 80 Y CA -1.227 56.965 58.100 0.153 0.000 1.033 80 Y CB 1.444 39.962 38.460 0.097 0.000 1.259 80 Y HN 0.397 nan 8.280 nan 0.000 0.461 81 D N 0.195 120.732 120.400 0.228 0.000 2.529 81 D HA 0.115 4.756 4.640 0.001 0.000 0.273 81 D C 0.855 177.226 176.300 0.118 0.000 1.197 81 D CA -0.445 53.632 54.000 0.128 0.000 1.070 81 D CB 0.697 41.540 40.800 0.072 0.000 1.134 81 D HN 0.413 nan 8.370 nan 0.000 0.590 82 I N -0.015 120.597 120.570 0.069 0.000 2.454 82 I HA -0.146 4.024 4.170 0.001 0.000 0.254 82 I C 1.126 177.271 176.117 0.048 0.000 1.156 82 I CA 1.275 62.605 61.300 0.051 0.000 1.433 82 I CB -0.875 37.142 38.000 0.029 0.000 1.082 82 I HN 0.384 nan 8.210 nan 0.000 0.432 83 N N 0.279 119.011 118.700 0.053 0.000 2.461 83 N HA 0.143 4.884 4.740 0.001 0.000 0.188 83 N C 1.216 176.759 175.510 0.056 0.000 1.134 83 N CA 0.662 53.739 53.050 0.046 0.000 0.878 83 N CB 0.119 38.631 38.487 0.042 0.000 0.972 83 N HN 0.463 nan 8.380 nan 0.000 0.456 84 G N 0.023 108.875 108.800 0.086 0.000 2.157 84 G HA2 -0.283 3.677 3.960 0.001 0.000 0.248 84 G HA3 -0.283 3.677 3.960 0.001 0.000 0.248 84 G C 0.167 175.186 174.900 0.200 0.000 0.979 84 G CA 0.058 45.215 45.100 0.096 0.000 0.650 84 G HN 0.530 nan 8.290 nan 0.000 0.529 85 A N 0.214 123.144 122.820 0.185 0.000 2.371 85 A HA 0.706 5.027 4.320 0.001 0.000 0.257 85 A C 0.793 178.510 177.584 0.221 0.000 1.089 85 A CA 0.858 53.001 52.037 0.175 0.000 0.794 85 A CB 0.424 19.483 19.000 0.097 0.000 1.029 85 A HN 0.730 nan 8.150 nan 0.000 0.488 86 T N 1.772 116.421 114.554 0.159 0.000 2.901 86 T HA 0.359 4.710 4.350 0.001 0.000 0.301 86 T C 0.181 174.868 174.700 -0.022 0.000 1.012 86 T CA 0.003 62.089 62.100 -0.024 0.000 1.135 86 T CB 0.410 69.263 68.868 -0.026 0.000 0.936 86 T HN 0.401 nan 8.240 nan 0.000 0.539 87 V N 3.622 123.505 119.914 -0.053 0.000 2.465 87 V HA 0.233 4.354 4.120 0.001 0.000 0.279 87 V C 0.524 176.604 176.094 -0.023 0.000 1.045 87 V CA -0.868 61.420 62.300 -0.020 0.000 0.938 87 V CB 1.321 33.138 31.823 -0.009 0.000 0.986 87 V HN 0.806 nan 8.190 nan 0.000 0.467 88 E N 3.430 123.615 120.200 -0.026 0.000 2.480 88 E HA -0.037 4.314 4.350 0.001 0.000 0.258 88 E C -0.552 176.031 176.600 -0.029 0.000 0.984 88 E CA 0.470 56.857 56.400 -0.022 0.000 0.930 88 E CB 0.358 30.045 29.700 -0.020 0.000 0.936 88 E HN 0.652 nan 8.360 nan 0.000 0.466 89 D N 4.485 124.879 120.400 -0.010 0.000 2.441 89 D HA 0.108 4.749 4.640 0.001 0.000 0.287 89 D C -0.964 175.335 176.300 -0.002 0.000 1.198 89 D CA -0.468 53.532 54.000 -0.000 0.000 0.894 89 D CB 0.208 41.056 40.800 0.079 0.000 1.070 89 D HN 0.338 nan 8.370 nan 0.000 0.499 90 E N 0.504 120.696 120.200 -0.013 0.000 2.414 90 E HA 0.343 4.694 4.350 0.001 0.000 0.263 90 E C 1.177 177.774 176.600 -0.005 0.000 1.000 90 E CA 0.406 56.800 56.400 -0.009 0.000 0.914 90 E CB 0.859 30.551 29.700 -0.012 0.000 0.948 90 E HN 0.675 nan 8.360 nan 0.000 0.444 91 G N 1.915 110.713 108.800 -0.004 0.000 2.221 91 G HA2 -0.245 3.715 3.960 0.001 0.000 0.265 91 G HA3 -0.245 3.715 3.960 0.001 0.000 0.265 91 G C -0.081 174.818 174.900 -0.001 0.000 1.041 91 G CA 0.268 45.367 45.100 -0.001 0.000 0.807 91 G HN 0.319 nan 8.290 nan 0.000 0.502 92 V N 0.969 120.879 119.914 -0.007 0.000 2.444 92 V HA 0.798 4.919 4.120 0.001 0.000 0.294 92 V C 0.486 176.541 176.094 -0.066 0.000 1.022 92 V CA 0.118 62.408 62.300 -0.017 0.000 0.850 92 V CB 1.683 33.517 31.823 0.019 0.000 0.992 92 V HN 1.014 nan 8.190 nan 0.000 0.426 93 S N 2.959 118.609 115.700 -0.083 0.000 2.810 93 S HA 0.701 5.171 4.470 0.001 0.000 0.315 93 S C -1.029 173.462 174.600 -0.183 0.000 1.138 93 S CA -0.952 57.187 58.200 -0.103 0.000 0.889 93 S CB 1.029 64.234 63.200 0.009 0.000 1.236 93 S HN 0.436 nan 8.310 nan 0.000 0.548 94 W N 1.509 122.750 121.300 -0.098 0.000 2.264 94 W HA 0.431 5.091 4.660 -0.000 0.000 0.331 94 W C 0.533 176.936 176.519 -0.193 0.000 1.364 94 W CA 0.041 57.296 57.345 -0.150 0.000 1.253 94 W CB 0.352 29.757 29.460 -0.093 0.000 1.215 94 W HN 0.487 nan 8.180 nan 0.000 0.561 95 K N 2.268 122.584 120.400 -0.139 0.000 2.270 95 K HA 0.428 4.748 4.320 0.001 0.000 0.255 95 K C -0.316 176.262 176.600 -0.036 0.000 0.936 95 K CA -0.778 55.393 56.287 -0.192 0.000 0.809 95 K CB 1.744 33.944 32.500 -0.499 0.000 1.131 95 K HN 0.248 nan 8.250 nan 0.000 0.427 96 S N 2.351 118.088 115.700 0.063 0.000 2.586 96 S HA 0.486 4.957 4.470 0.001 0.000 0.274 96 S C -0.507 174.195 174.600 0.170 0.000 1.281 96 S CA -0.583 57.685 58.200 0.114 0.000 1.035 96 S CB 0.377 63.621 63.200 0.074 0.000 0.962 96 S HN 0.334 nan 8.310 nan 0.000 0.512 97 L N 2.186 123.513 121.223 0.173 0.000 2.422 97 L HA 0.540 4.880 4.340 0.001 0.000 0.264 97 L C -0.423 176.491 176.870 0.073 0.000 0.984 97 L CA -0.640 54.288 54.840 0.147 0.000 0.819 97 L CB 2.172 44.332 42.059 0.167 0.000 1.330 97 L HN 0.449 nan 8.230 nan 0.000 0.410 98 K N 3.324 123.743 120.400 0.032 0.000 2.367 98 K HA 0.495 4.816 4.320 0.001 0.000 0.263 98 K C -1.277 175.262 176.600 -0.102 0.000 1.000 98 K CA -0.515 55.731 56.287 -0.068 0.000 0.891 98 K CB 1.112 33.532 32.500 -0.132 0.000 1.117 98 K HN 0.545 nan 8.250 nan 0.000 0.443 99 L N 5.126 126.303 121.223 -0.077 0.000 2.278 99 L HA 0.234 4.575 4.340 0.001 0.000 0.287 99 L C -0.054 176.759 176.870 -0.095 0.000 1.072 99 L CA -0.568 54.259 54.840 -0.022 0.000 0.819 99 L CB 0.437 42.499 42.059 0.006 0.000 1.176 99 L HN 0.708 nan 8.230 nan 0.000 0.435 100 H N 1.645 120.725 119.070 0.017 0.000 2.597 100 H HA 0.207 4.766 4.556 0.005 0.000 0.370 100 H C 0.708 176.039 175.328 0.004 0.000 1.281 100 H CA 0.325 56.380 56.048 0.012 0.000 1.422 100 H CB 0.572 30.341 29.762 0.012 0.000 1.524 100 H HN 0.667 nan 8.280 nan 0.000 0.607 101 G N 0.781 109.650 108.800 0.115 0.000 2.265 101 G HA2 0.038 3.999 3.960 0.001 0.000 0.240 101 G HA3 0.038 3.999 3.960 0.001 0.000 0.240 101 G C -0.114 174.815 174.900 0.048 0.000 1.270 101 G CA -0.460 44.671 45.100 0.051 0.000 0.901 101 G HN 0.654 nan 8.290 nan 0.000 0.507 102 K N -0.222 120.193 120.400 0.024 0.000 3.274 102 K HA -0.231 4.089 4.320 0.001 0.000 0.300 102 K C 0.673 177.288 176.600 0.025 0.000 1.230 102 K CA 1.557 57.854 56.287 0.016 0.000 0.884 102 K CB -1.597 30.909 32.500 0.009 0.000 1.242 102 K HN 0.894 nan 8.250 nan 0.000 0.467 103 Q N 0.657 120.483 119.800 0.043 0.000 2.260 103 Q HA 0.310 4.651 4.340 0.001 0.000 0.242 103 Q C 0.020 176.038 176.000 0.029 0.000 0.932 103 Q CA -0.309 55.522 55.803 0.048 0.000 0.891 103 Q CB 1.130 29.926 28.738 0.097 0.000 1.222 103 Q HN 0.314 nan 8.270 nan 0.000 0.453 107 V N -1.267 118.629 119.914 -0.030 0.000 2.769 107 V HA 1.027 5.147 4.120 0.001 0.000 0.312 107 V C -0.409 175.814 176.094 0.216 0.000 1.061 107 V CA -0.501 61.805 62.300 0.010 0.000 0.931 107 V CB 2.230 33.835 31.823 -0.363 0.000 1.010 107 V HN 0.727 nan 8.190 nan 0.000 0.433 108 T N 1.819 116.525 114.554 0.254 0.000 2.883 108 T HA 0.869 5.220 4.350 0.001 0.000 0.301 108 T C -0.971 173.799 174.700 0.116 0.000 1.158 108 T CA 0.203 62.380 62.100 0.128 0.000 1.007 108 T CB 1.727 70.637 68.868 0.070 0.000 1.186 108 T HN 2.029 nan 8.240 nan 0.000 0.499 109 A N 2.679 125.445 122.820 -0.091 0.000 2.517 109 A HA 0.709 5.030 4.320 0.001 0.000 0.297 109 A C -1.554 176.103 177.584 0.121 0.000 1.050 109 A CA -0.652 51.415 52.037 0.051 0.000 0.694 109 A CB 1.409 20.474 19.000 0.108 0.000 1.277 109 A HN 0.818 nan 8.150 nan 0.000 0.400 110 L N 2.468 123.733 121.223 0.071 0.000 2.349 110 L HA 0.537 4.878 4.340 0.001 0.000 0.275 110 L C 1.026 177.766 176.870 -0.216 0.000 1.115 110 L CA 0.512 55.345 54.840 -0.012 0.000 0.820 110 L CB 1.111 43.136 42.059 -0.056 0.000 1.135 110 L HN 0.924 nan 8.230 nan 0.000 0.445 111 S N 5.517 120.899 115.700 -0.530 0.000 2.558 111 S HA 0.204 4.675 4.470 0.001 0.000 0.288 111 S C -1.724 172.559 174.600 -0.529 0.000 1.318 111 S CA -0.449 56.965 58.200 -1.310 0.000 1.056 111 S CB 0.303 62.788 63.200 -1.191 0.000 0.853 111 S HN 0.699 nan 8.310 nan 0.000 0.505 112 P HA 0.089 nan 4.420 nan 0.000 0.230 112 P C -0.244 177.011 177.300 -0.075 0.000 1.168 112 P CA 0.709 63.664 63.100 -0.241 0.000 0.793 112 P CB -0.381 31.166 31.700 -0.256 0.000 0.851 113 N N -2.625 115.916 118.700 -0.265 0.000 2.823 113 N HA 0.390 5.131 4.740 0.001 0.000 0.251 113 N C 0.281 175.356 175.510 -0.724 0.000 1.392 113 N CA -0.494 52.353 53.050 -0.338 0.000 0.864 113 N CB 0.042 38.432 38.487 -0.161 0.000 1.481 113 N HN -0.222 nan 8.380 nan 0.000 0.508 114 A N -0.497 121.812 122.820 -0.852 0.000 2.172 114 A HA -0.057 4.263 4.320 0.001 0.000 0.216 114 A C 1.690 179.052 177.584 -0.371 0.000 1.154 114 A CA 1.838 53.418 52.037 -0.763 0.000 0.701 114 A CB -1.353 17.316 19.000 -0.552 0.000 0.789 114 A HN 0.895 nan 8.150 nan 0.000 0.465 115 T N -2.532 111.867 114.554 -0.258 0.000 3.085 115 T HA 0.399 4.750 4.350 0.001 0.000 0.263 115 T C 0.867 175.514 174.700 -0.089 0.000 1.127 115 T CA 0.509 62.528 62.100 -0.135 0.000 1.103 115 T CB -0.507 68.312 68.868 -0.082 0.000 0.921 115 T HN 0.629 nan 8.240 nan 0.000 0.510 116 A N 1.642 124.386 122.820 -0.127 0.000 2.488 116 A HA 0.527 4.847 4.320 0.001 0.000 0.249 116 A C 1.318 178.943 177.584 0.068 0.000 1.083 116 A CA -0.097 51.947 52.037 0.012 0.000 0.768 116 A CB 0.273 19.262 19.000 -0.018 0.000 1.017 116 A HN 0.883 nan 8.150 nan 0.000 0.496 117 V N 0.054 120.057 119.914 0.147 0.000 3.605 117 V HA 0.483 4.604 4.120 0.001 0.000 0.284 117 V C 0.470 176.669 176.094 0.176 0.000 1.386 117 V CA 0.575 62.950 62.300 0.125 0.000 1.053 117 V CB -0.780 31.093 31.823 0.082 0.000 0.857 117 V HN 0.883 nan 8.190 nan 0.000 0.436 118 R N 0.190 120.847 120.500 0.262 0.000 2.594 118 R HA 0.619 4.959 4.340 0.001 0.000 0.265 118 R C -1.309 175.092 176.300 0.168 0.000 1.070 118 R CA 0.127 56.344 56.100 0.196 0.000 0.909 118 R CB 1.955 32.353 30.300 0.163 0.000 1.243 118 R HN 0.553 nan 8.270 nan 0.000 0.455 119 C N 0.485 119.726 119.300 -0.099 0.000 2.771 119 C HA 0.847 5.308 4.460 0.001 0.000 0.333 119 C C -0.566 174.373 174.990 -0.086 0.000 1.267 119 C CA -0.587 58.191 59.018 -0.400 0.000 1.721 119 C CB 1.617 28.719 27.740 -1.062 0.000 2.222 119 C HN 0.991 nan 8.230 nan 0.000 0.485 120 E N 0.714 120.898 120.200 -0.028 0.000 2.292 120 E HA 0.594 4.945 4.350 0.001 0.000 0.272 120 E C -1.966 174.563 176.600 -0.117 0.000 0.881 120 E CA -0.637 55.737 56.400 -0.044 0.000 0.754 120 E CB 1.850 31.560 29.700 0.018 0.000 1.201 120 E HN 0.781 nan 8.360 nan 0.000 0.425 121 L N 4.832 125.890 121.223 -0.276 0.000 2.275 121 L HA 0.449 4.790 4.340 0.001 0.000 0.288 121 L C -1.816 174.759 176.870 -0.492 0.000 1.046 121 L CA -0.240 54.323 54.840 -0.462 0.000 0.805 121 L CB 0.491 42.258 42.059 -0.487 0.000 1.193 121 L HN 0.489 nan 8.230 nan 0.000 0.426 122 Y N 3.913 124.118 120.300 -0.159 0.000 2.377 122 Y HA 0.689 5.239 4.550 0.000 0.000 0.339 122 Y C -0.239 175.767 175.900 0.175 0.000 1.011 122 Y CA -0.719 57.402 58.100 0.035 0.000 1.093 122 Y CB 2.060 40.575 38.460 0.092 0.000 1.201 122 Y HN 0.309 nan 8.280 nan 0.000 0.455 123 V N 4.477 124.600 119.914 0.349 0.000 2.588 123 V HA 0.613 4.734 4.120 0.001 0.000 0.304 123 V C -0.716 175.538 176.094 0.265 0.000 1.042 123 V CA -1.077 61.415 62.300 0.319 0.000 0.877 123 V CB 1.980 33.892 31.823 0.149 0.000 0.996 123 V HN 0.813 nan 8.190 nan 0.000 0.425 124 R N 3.168 123.782 120.500 0.189 0.000 2.750 124 R HA 0.883 5.224 4.340 0.001 0.000 0.281 124 R C -1.147 175.151 176.300 -0.002 0.000 0.972 124 R CA -0.796 55.307 56.100 0.005 0.000 0.912 124 R CB 2.808 32.962 30.300 -0.243 0.000 1.187 124 R HN 0.814 nan 8.270 nan 0.000 0.464 125 E N 1.703 121.897 120.200 -0.009 0.000 2.356 125 E HA 0.593 4.944 4.350 0.001 0.000 0.275 125 E C -1.433 175.144 176.600 -0.038 0.000 0.904 125 E CA -1.352 55.056 56.400 0.012 0.000 0.757 125 E CB 2.084 31.838 29.700 0.091 0.000 1.232 125 E HN 0.695 nan 8.360 nan 0.000 0.442 126 A N 3.279 126.060 122.820 -0.066 0.000 2.366 126 A HA 0.503 4.823 4.320 0.001 0.000 0.272 126 A C 0.404 177.807 177.584 -0.301 0.000 1.135 126 A CA -0.833 51.111 52.037 -0.155 0.000 0.804 126 A CB -0.050 18.860 19.000 -0.149 0.000 1.064 126 A HN 0.658 nan 8.150 nan 0.000 0.499 127 I N 1.016 121.354 120.570 -0.386 0.000 2.440 127 I HA 0.731 4.901 4.170 0.001 0.000 0.294 127 I C 0.148 175.798 176.117 -0.778 0.000 0.995 127 I CA -0.227 60.628 61.300 -0.743 0.000 1.306 127 I CB 1.702 39.501 38.000 -0.335 0.000 1.407 127 I HN 0.629 nan 8.210 nan 0.000 0.501 128 S N 0.000 114.996 115.700 -1.173 0.000 2.498 128 S HA 0.000 4.471 4.470 0.001 0.000 0.327 128 S CA 0.000 57.860 58.200 -0.567 0.000 1.107 128 S CB 0.000 62.944 63.200 -0.427 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517