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 2qbj_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.302 176.300 0.003 0.000 0.893 5 R CA 0.000 56.102 56.100 0.003 0.000 0.921 5 R CB 0.000 30.302 30.300 0.003 0.000 0.687 6 I N 1.884 122.456 120.570 0.003 0.000 2.447 6 I HA 0.462 4.632 4.170 0.000 0.000 0.287 6 I C -0.144 175.976 176.117 0.004 0.000 1.023 6 I CA -1.092 60.210 61.300 0.004 0.000 1.083 6 I CB 2.078 40.080 38.000 0.003 0.000 1.245 6 I HN 0.038 nan 8.210 nan 0.000 0.434 7 R N 5.403 125.906 120.500 0.005 0.000 2.441 7 R HA 0.577 4.917 4.340 0.000 0.000 0.284 7 R C -1.005 175.299 176.300 0.007 0.000 1.070 7 R CA -0.506 55.598 56.100 0.007 0.000 1.047 7 R CB 1.092 31.396 30.300 0.007 0.000 1.016 7 R HN 0.429 nan 8.270 nan 0.000 0.477 8 I N 3.258 123.833 120.570 0.008 0.000 2.537 8 I HA 0.205 4.375 4.170 0.000 0.000 0.276 8 I C -0.237 175.887 176.117 0.011 0.000 1.063 8 I CA -0.339 60.965 61.300 0.008 0.000 1.144 8 I CB 1.073 39.077 38.000 0.007 0.000 1.252 8 I HN 0.209 nan 8.210 nan 0.000 0.480 9 R N 6.051 126.558 120.500 0.012 0.000 2.357 9 R HA 0.373 4.713 4.340 0.000 0.000 0.330 9 R C -0.672 175.639 176.300 0.017 0.000 1.102 9 R CA -0.127 55.983 56.100 0.017 0.000 0.974 9 R CB 0.192 30.502 30.300 0.016 0.000 1.002 9 R HN 0.526 nan 8.270 nan 0.000 0.463 10 L N 3.948 125.185 121.223 0.024 0.000 2.295 10 L HA 0.431 4.771 4.340 0.000 0.000 0.285 10 L C 0.294 177.191 176.870 0.044 0.000 1.035 10 L CA -0.357 54.498 54.840 0.026 0.000 0.806 10 L CB 1.209 43.284 42.059 0.025 0.000 1.214 10 L HN 0.292 nan 8.230 nan 0.000 0.426 11 K N 3.363 123.785 120.400 0.038 0.000 2.565 11 K HA 0.771 5.091 4.320 0.000 0.000 0.249 11 K C -1.263 175.365 176.600 0.047 0.000 0.958 11 K CA -0.522 55.805 56.287 0.067 0.000 0.806 11 K CB 2.642 35.178 32.500 0.061 0.000 1.194 11 K HN 0.636 nan 8.250 nan 0.000 0.434 12 A N 2.328 125.227 122.820 0.132 0.000 2.479 12 A HA 0.645 4.965 4.320 0.000 0.000 0.296 12 A C -0.480 177.343 177.584 0.400 0.000 1.121 12 A CA -0.764 51.347 52.037 0.123 0.000 0.743 12 A CB 0.655 19.712 19.000 0.095 0.000 1.323 12 A HN 0.797 nan 8.150 nan 0.000 0.415 13 F N 0.577 120.622 119.950 0.159 0.000 2.773 13 F HA 0.141 4.668 4.527 0.000 0.000 0.304 13 F C 0.197 176.178 175.800 0.301 0.000 1.129 13 F CA 0.219 58.330 58.000 0.184 0.000 1.378 13 F CB 0.329 39.388 39.000 0.098 0.000 1.095 13 F HN 0.681 nan 8.300 nan 0.000 0.565 14 D N -1.391 119.305 120.400 0.493 0.000 2.726 14 D HA -0.051 4.589 4.640 0.000 0.000 0.203 14 D C 0.632 176.835 176.300 -0.161 0.000 1.297 14 D CA -0.419 53.724 54.000 0.238 0.000 0.863 14 D CB 0.285 41.190 40.800 0.174 0.000 1.669 14 D HN 0.124 nan 8.370 nan 0.000 0.561 15 H N 3.131 121.676 119.070 -0.875 0.000 2.400 15 H HA -0.204 4.352 4.556 0.000 0.000 0.295 15 H C 1.238 176.433 175.328 -0.221 0.000 1.118 15 H CA 1.537 57.233 56.048 -0.587 0.000 1.256 15 H CB -0.392 29.078 29.762 -0.486 0.000 1.365 15 H HN 0.434 nan 8.280 nan 0.000 0.502 16 R N 0.432 120.412 120.500 -0.867 0.000 2.103 16 R HA -0.110 4.230 4.340 0.000 0.000 0.234 16 R C 3.013 179.164 176.300 -0.248 0.000 1.132 16 R CA 1.704 57.465 56.100 -0.565 0.000 0.925 16 R CB -0.530 29.514 30.300 -0.427 0.000 0.842 16 R HN 0.297 nan 8.270 nan 0.000 0.430 17 L N 0.578 121.705 121.223 -0.160 0.000 1.989 17 L HA -0.219 4.121 4.340 0.000 0.000 0.211 17 L C 2.538 179.370 176.870 -0.062 0.000 1.071 17 L CA 1.341 56.133 54.840 -0.080 0.000 0.749 17 L CB -0.231 41.808 42.059 -0.034 0.000 0.890 17 L HN 0.273 nan 8.230 nan 0.000 0.431 18 I N -0.416 120.125 120.570 -0.049 0.000 2.286 18 I HA -0.348 3.822 4.170 0.000 0.000 0.248 18 I C 1.966 178.067 176.117 -0.027 0.000 1.115 18 I CA 1.476 62.766 61.300 -0.016 0.000 1.392 18 I CB -0.151 37.867 38.000 0.031 0.000 1.065 18 I HN 0.358 nan 8.210 nan 0.000 0.418 19 D N 0.332 120.698 120.400 -0.056 0.000 2.092 19 D HA -0.236 4.404 4.640 0.000 0.000 0.193 19 D C 2.186 178.464 176.300 -0.038 0.000 0.994 19 D CA 1.387 55.361 54.000 -0.043 0.000 0.828 19 D CB -0.359 40.402 40.800 -0.065 0.000 0.963 19 D HN 0.480 nan 8.370 nan 0.000 0.450 20 Q N 0.163 119.932 119.800 -0.052 0.000 2.096 20 Q HA -0.099 4.242 4.340 0.000 0.000 0.204 20 Q C 2.173 178.156 176.000 -0.028 0.000 0.982 20 Q CA 1.429 57.208 55.803 -0.040 0.000 0.850 20 Q CB -0.124 28.586 28.738 -0.047 0.000 0.901 20 Q HN 0.222 nan 8.270 nan 0.000 0.422 21 A N 0.302 123.106 122.820 -0.027 0.000 1.969 21 A HA -0.143 4.177 4.320 0.000 0.000 0.218 21 A C 2.156 179.733 177.584 -0.012 0.000 1.169 21 A CA 1.673 53.699 52.037 -0.019 0.000 0.635 21 A CB -0.556 18.433 19.000 -0.019 0.000 0.810 21 A HN 0.306 nan 8.150 nan 0.000 0.445 22 T N 0.259 114.808 114.554 -0.009 0.000 2.698 22 T HA 0.062 4.412 4.350 0.000 0.000 0.260 22 T C 2.334 177.032 174.700 -0.004 0.000 1.044 22 T CA 1.450 63.549 62.100 -0.002 0.000 1.149 22 T CB -0.596 68.274 68.868 0.004 0.000 0.864 22 T HN 0.571 nan 8.240 nan 0.000 0.419 23 A N 1.499 124.314 122.820 -0.007 0.000 1.903 23 A HA -0.248 4.072 4.320 0.000 0.000 0.219 23 A C 2.186 179.766 177.584 -0.007 0.000 1.191 23 A CA 2.298 54.331 52.037 -0.007 0.000 0.638 23 A CB -0.851 18.142 19.000 -0.011 0.000 0.823 23 A HN 0.619 nan 8.150 nan 0.000 0.451 24 E N -0.368 119.827 120.200 -0.010 0.000 2.021 24 E HA -0.210 4.140 4.350 0.000 0.000 0.200 24 E C 1.890 178.487 176.600 -0.006 0.000 1.015 24 E CA 1.695 58.090 56.400 -0.009 0.000 0.824 24 E CB -0.307 29.386 29.700 -0.011 0.000 0.762 24 E HN 0.660 nan 8.360 nan 0.000 0.454 25 I N 0.357 120.924 120.570 -0.006 0.000 2.145 25 I HA -0.347 3.823 4.170 0.000 0.000 0.244 25 I C 2.394 178.510 176.117 -0.002 0.000 1.075 25 I CA 1.036 62.333 61.300 -0.004 0.000 1.332 25 I CB -0.509 37.489 38.000 -0.002 0.000 1.033 25 I HN 0.093 nan 8.210 nan 0.000 0.410 26 V N 0.921 120.834 119.914 -0.001 0.000 2.220 26 V HA -0.349 3.771 4.120 0.000 0.000 0.246 26 V C 2.576 178.669 176.094 -0.001 0.000 1.049 26 V CA 2.417 64.717 62.300 0.000 0.000 1.003 26 V CB -0.872 30.951 31.823 0.001 0.000 0.634 26 V HN 0.575 nan 8.190 nan 0.000 0.444 27 E N 0.720 120.919 120.200 -0.002 0.000 2.068 27 E HA -0.366 3.984 4.350 0.000 0.000 0.207 27 E C 2.218 178.817 176.600 -0.002 0.000 1.032 27 E CA 3.063 59.462 56.400 -0.002 0.000 0.839 27 E CB -0.443 29.255 29.700 -0.004 0.000 0.758 27 E HN 0.793 nan 8.360 nan 0.000 0.457 28 T N -0.738 113.814 114.554 -0.003 0.000 2.622 28 T HA -0.119 4.231 4.350 0.000 0.000 0.266 28 T C 2.151 176.850 174.700 -0.002 0.000 1.047 28 T CA 2.100 64.198 62.100 -0.003 0.000 1.159 28 T CB -0.914 67.951 68.868 -0.004 0.000 0.863 28 T HN 0.350 nan 8.240 nan 0.000 0.422 29 A N 2.339 125.158 122.820 -0.002 0.000 1.927 29 A HA -0.218 4.102 4.320 0.000 0.000 0.220 29 A C 2.429 180.012 177.584 -0.000 0.000 1.185 29 A CA 2.254 54.291 52.037 -0.001 0.000 0.639 29 A CB -0.810 18.190 19.000 0.000 0.000 0.820 29 A HN 0.686 nan 8.150 nan 0.000 0.451 30 K N -0.395 120.005 120.400 -0.000 0.000 2.002 30 K HA -0.146 4.174 4.320 0.000 0.000 0.209 30 K C 0.925 177.525 176.600 -0.000 0.000 1.048 30 K CA 1.508 57.795 56.287 0.000 0.000 0.930 30 K CB -0.187 32.313 32.500 0.000 0.000 0.714 30 K HN 0.615 nan 8.250 nan 0.000 0.438 31 R N 1.005 121.504 120.500 -0.001 0.000 4.680 31 R HA 0.087 4.427 4.340 0.000 0.000 0.222 31 R C 0.464 176.763 176.300 -0.001 0.000 1.803 31 R CA 0.359 56.458 56.100 -0.001 0.000 1.560 31 R CB 0.189 30.488 30.300 -0.001 0.000 1.412 31 R HN 0.008 nan 8.270 nan 0.000 0.815 32 T N -2.376 112.178 114.554 -0.001 0.000 3.852 32 T HA 0.225 4.575 4.350 0.000 0.000 0.302 32 T C 0.626 175.326 174.700 -0.001 0.000 0.887 32 T CA 0.422 62.521 62.100 -0.001 0.000 0.826 32 T CB 0.236 69.104 68.868 -0.001 0.000 1.185 32 T HN 0.566 nan 8.240 nan 0.000 0.787 33 G N 1.854 110.654 108.800 -0.000 0.000 2.893 33 G HA2 0.326 4.286 3.960 0.000 0.000 0.160 33 G HA3 0.326 4.286 3.960 0.000 0.000 0.160 33 G C 0.551 175.451 174.900 0.000 0.000 2.432 33 G CA 0.305 45.405 45.100 0.000 0.000 1.388 33 G HN 1.216 nan 8.290 nan 0.000 0.415 34 A N 0.852 123.673 122.820 0.001 0.000 2.609 34 A HA 0.397 4.717 4.320 0.000 0.000 0.235 34 A C 1.440 179.025 177.584 0.001 0.000 1.092 34 A CA 2.036 54.074 52.037 0.001 0.000 0.780 34 A CB -0.011 18.989 19.000 0.001 0.000 1.031 34 A HN 1.485 nan 8.150 nan 0.000 0.515 35 Q N -0.068 119.733 119.800 0.002 0.000 2.378 35 Q HA 0.427 4.767 4.340 0.000 0.000 0.229 35 Q C -0.140 175.862 176.000 0.002 0.000 0.882 35 Q CA 0.401 56.205 55.803 0.002 0.000 0.936 35 Q CB -0.019 28.721 28.738 0.002 0.000 1.092 35 Q HN 1.073 nan 8.270 nan 0.000 0.535 36 V N 1.430 121.345 119.914 0.003 0.000 3.553 36 V HA -0.197 3.923 4.120 0.000 0.000 0.508 36 V C 0.004 176.101 176.094 0.004 0.000 0.682 36 V CA 0.740 63.042 62.300 0.004 0.000 2.060 36 V CB -0.471 31.354 31.823 0.003 0.000 2.485 36 V HN 0.524 nan 8.190 nan 0.000 0.510 37 R N 2.911 123.414 120.500 0.005 0.000 2.752 37 R HA 0.480 4.820 4.340 0.000 0.000 0.279 37 R C 0.812 177.116 176.300 0.007 0.000 1.212 37 R CA 1.119 57.223 56.100 0.006 0.000 1.169 37 R CB -0.086 30.218 30.300 0.006 0.000 1.286 37 R HN 2.266 nan 8.270 nan 0.000 0.564 38 G N 1.300 110.104 108.800 0.007 0.000 2.880 38 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 38 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 38 G C -2.499 172.407 174.900 0.010 0.000 1.505 38 G CA -0.604 44.500 45.100 0.008 0.000 1.057 38 G HN 0.225 nan 8.290 nan 0.000 0.599 39 P HA 0.369 nan 4.420 nan 0.000 0.276 39 P C 0.143 177.454 177.300 0.018 0.000 1.253 39 P CA 0.046 63.155 63.100 0.014 0.000 0.766 39 P CB 0.447 32.155 31.700 0.014 0.000 0.845 40 I N 6.733 127.315 120.570 0.020 0.000 2.359 40 I HA 0.261 4.431 4.170 0.000 0.000 0.294 40 I C -1.048 175.088 176.117 0.031 0.000 0.987 40 I CA -2.653 58.661 61.300 0.023 0.000 1.225 40 I CB 2.038 40.050 38.000 0.020 0.000 1.366 40 I HN 0.173 nan 8.210 nan 0.000 0.466 41 P HA 0.040 nan 4.420 nan 0.000 0.214 41 P C -0.003 177.327 177.300 0.050 0.000 1.167 41 P CA 0.505 63.633 63.100 0.048 0.000 0.882 41 P CB 0.632 32.360 31.700 0.046 0.000 0.777 42 L N -1.423 119.823 121.223 0.037 0.000 0.588 42 L HA -0.096 4.244 4.340 0.000 0.000 0.356 42 L C -2.279 174.611 176.870 0.034 0.000 1.005 42 L CA -0.092 54.767 54.840 0.032 0.000 1.223 42 L CB -2.381 39.697 42.059 0.032 0.000 0.021 42 L HN 0.195 nan 8.230 nan 0.000 0.093 43 P HA 0.047 nan 4.420 nan 0.000 0.263 43 P C -0.486 176.820 177.300 0.010 0.000 1.195 43 P CA 0.079 63.187 63.100 0.013 0.000 0.762 43 P CB 0.356 32.059 31.700 0.004 0.000 0.799 44 T N 5.353 119.909 114.554 0.003 0.000 2.739 44 T HA 0.179 4.529 4.350 0.000 0.000 0.298 44 T C 0.818 175.480 174.700 -0.062 0.000 0.929 44 T CA -0.369 61.712 62.100 -0.032 0.000 1.014 44 T CB 0.023 68.852 68.868 -0.066 0.000 0.914 44 T HN 0.250 nan 8.240 nan 0.000 0.509 45 R N 2.949 123.420 120.500 -0.049 0.000 2.694 45 R HA 0.258 4.598 4.340 0.000 0.000 0.268 45 R C 0.387 176.634 176.300 -0.088 0.000 1.061 45 R CA -0.033 56.034 56.100 -0.055 0.000 1.133 45 R CB 0.435 30.716 30.300 -0.033 0.000 1.020 45 R HN 0.620 nan 8.270 nan 0.000 0.475 46 K N 0.731 121.075 120.400 -0.093 0.000 2.687 46 K HA 0.284 4.604 4.320 0.000 0.000 0.249 46 K C -1.315 175.201 176.600 -0.139 0.000 0.994 46 K CA -0.780 55.438 56.287 -0.114 0.000 0.913 46 K CB 1.710 34.145 32.500 -0.108 0.000 1.202 46 K HN 0.219 nan 8.250 nan 0.000 0.460 47 E N 2.737 122.842 120.200 -0.158 0.000 2.290 47 E HA 0.177 4.527 4.350 0.000 0.000 0.277 47 E C -0.636 175.662 176.600 -0.503 0.000 1.035 47 E CA -0.134 56.077 56.400 -0.314 0.000 0.873 47 E CB 0.786 30.343 29.700 -0.238 0.000 1.029 47 E HN 0.343 nan 8.360 nan 0.000 0.419 48 R N 2.689 122.821 120.500 -0.612 0.000 2.598 48 R HA 0.572 4.912 4.340 0.000 0.000 0.279 48 R C -0.679 175.115 176.300 -0.843 0.000 0.984 48 R CA -0.712 55.090 56.100 -0.497 0.000 0.999 48 R CB 1.109 31.271 30.300 -0.231 0.000 1.114 48 R HN 0.393 nan 8.270 nan 0.000 0.493 49 F N -0.527 119.427 119.950 0.007 0.000 2.557 49 F HA 0.287 4.814 4.527 0.000 0.000 0.316 49 F C -0.077 175.671 175.800 -0.088 0.000 1.141 49 F CA -0.734 57.259 58.000 -0.011 0.000 0.922 49 F CB 2.438 41.466 39.000 0.047 0.000 1.194 49 F HN 0.232 nan 8.300 nan 0.000 0.443 50 T N 3.219 117.806 114.554 0.055 0.000 2.797 50 T HA 0.650 5.000 4.350 0.000 0.000 0.279 50 T C -1.252 173.415 174.700 -0.055 0.000 0.991 50 T CA -0.648 61.422 62.100 -0.048 0.000 0.979 50 T CB 1.656 70.497 68.868 -0.045 0.000 0.943 50 T HN 0.515 nan 8.240 nan 0.000 0.444 51 V N 5.310 125.141 119.914 -0.139 0.000 2.752 51 V HA 0.428 4.548 4.120 0.000 0.000 0.302 51 V C -1.473 174.555 176.094 -0.111 0.000 1.133 51 V CA -1.184 61.052 62.300 -0.107 0.000 0.919 51 V CB 1.430 33.187 31.823 -0.110 0.000 1.026 51 V HN 0.752 nan 8.190 nan 0.000 0.429 52 L N 7.168 128.353 121.223 -0.062 0.000 2.615 52 L HA 0.157 4.497 4.340 0.000 0.000 0.271 52 L C 1.460 178.305 176.870 -0.041 0.000 1.183 52 L CA 1.079 55.890 54.840 -0.049 0.000 0.933 52 L CB -0.344 41.696 42.059 -0.032 0.000 1.199 52 L HN 0.787 nan 8.230 nan 0.000 0.487 53 I N 1.067 121.611 120.570 -0.044 0.000 2.142 53 I HA -0.162 4.008 4.170 0.000 0.000 0.240 53 I C 1.543 177.662 176.117 0.003 0.000 1.078 53 I CA 0.810 62.099 61.300 -0.019 0.000 1.343 53 I CB 0.289 38.281 38.000 -0.013 0.000 1.046 53 I HN 0.687 nan 8.210 nan 0.000 0.405 54 S N 2.300 118.001 115.700 0.001 0.000 2.549 54 S HA 0.214 4.684 4.470 0.000 0.000 0.279 54 S C -2.157 172.458 174.600 0.024 0.000 1.321 54 S CA -1.340 56.868 58.200 0.014 0.000 1.054 54 S CB 0.379 63.585 63.200 0.009 0.000 0.899 54 S HN 0.213 nan 8.310 nan 0.000 0.497 55 P HA 0.230 nan 4.420 nan 0.000 0.281 55 P C -0.631 176.753 177.300 0.140 0.000 1.252 55 P CA 0.207 63.349 63.100 0.070 0.000 0.778 55 P CB 0.191 31.926 31.700 0.059 0.000 0.895 56 H N 1.087 120.157 119.070 -0.001 0.000 4.280 56 H HA -0.176 4.380 4.556 0.000 0.000 0.273 56 H C 0.040 175.367 175.328 -0.002 0.000 0.628 56 H CA 0.782 56.830 56.048 -0.001 0.000 0.758 56 H CB -0.995 28.767 29.762 -0.000 0.000 1.166 56 H HN 0.453 nan 8.280 nan 0.000 0.310 57 V N 4.085 123.691 119.914 -0.512 0.000 3.914 57 V HA -0.364 3.756 4.120 0.000 0.000 0.544 57 V C 0.528 176.535 176.094 -0.144 0.000 0.973 57 V CA 1.490 63.580 62.300 -0.350 0.000 2.144 57 V CB -0.225 31.376 31.823 -0.369 0.000 2.448 57 V HN 1.697 nan 8.190 nan 0.000 0.526 58 N N -0.240 118.398 118.700 -0.102 0.000 2.643 58 N HA -0.177 4.563 4.740 0.000 0.000 0.267 58 N C 0.675 176.154 175.510 -0.052 0.000 1.158 58 N CA 1.337 54.352 53.050 -0.058 0.000 0.684 58 N CB -0.638 37.827 38.487 -0.037 0.000 0.879 58 N HN 0.982 nan 8.380 nan 0.000 0.553 59 K N -0.978 119.390 120.400 -0.053 0.000 2.211 59 K HA -0.039 4.281 4.320 0.000 0.000 0.203 59 K C 0.742 177.320 176.600 -0.037 0.000 1.050 59 K CA 1.276 57.536 56.287 -0.044 0.000 0.945 59 K CB 0.167 32.642 32.500 -0.042 0.000 0.732 59 K HN 0.008 nan 8.250 nan 0.000 0.451 60 D N 0.956 121.336 120.400 -0.033 0.000 2.378 60 D HA 0.079 4.719 4.640 0.000 0.000 0.227 60 D C 1.377 177.660 176.300 -0.028 0.000 1.012 60 D CA 0.693 54.676 54.000 -0.028 0.000 0.905 60 D CB 0.232 41.017 40.800 -0.024 0.000 0.895 60 D HN 0.439 nan 8.370 nan 0.000 0.532 61 A N 0.791 123.592 122.820 -0.031 0.000 1.839 61 A HA -0.008 4.312 4.320 0.000 0.000 0.213 61 A C 0.815 178.374 177.584 -0.041 0.000 1.274 61 A CA 0.727 52.746 52.037 -0.030 0.000 0.608 61 A CB 0.017 19.001 19.000 -0.027 0.000 0.920 61 A HN 0.127 nan 8.150 nan 0.000 0.465 62 R N -1.259 119.210 120.500 -0.052 0.000 3.618 62 R HA -0.137 4.203 4.340 0.000 0.000 0.580 62 R C -1.322 174.914 176.300 -0.107 0.000 0.243 62 R CA 1.191 57.244 56.100 -0.078 0.000 1.793 62 R CB -1.412 28.848 30.300 -0.067 0.000 0.969 62 R HN 0.747 nan 8.270 nan 0.000 0.583 63 D N 0.046 120.338 120.400 -0.180 0.000 2.769 63 D HA 0.182 4.822 4.640 0.000 0.000 0.219 63 D C -1.109 174.981 176.300 -0.350 0.000 1.245 63 D CA -0.444 53.402 54.000 -0.255 0.000 0.801 63 D CB 1.127 41.712 40.800 -0.358 0.000 1.598 63 D HN 0.253 nan 8.370 nan 0.000 0.485 64 Q N 2.309 121.984 119.800 -0.208 0.000 2.314 64 Q HA 0.371 4.711 4.340 0.000 0.000 0.259 64 Q C -0.760 175.306 176.000 0.110 0.000 0.951 64 Q CA -0.345 55.406 55.803 -0.088 0.000 0.909 64 Q CB 1.762 30.495 28.738 -0.008 0.000 1.236 64 Q HN 0.478 nan 8.270 nan 0.000 0.444 65 Y N 1.064 121.430 120.300 0.109 0.000 2.446 65 Y HA 0.380 4.930 4.550 0.000 0.000 0.345 65 Y C 0.318 176.341 175.900 0.206 0.000 0.984 65 Y CA -1.020 57.162 58.100 0.138 0.000 1.058 65 Y CB 2.292 40.834 38.460 0.137 0.000 1.220 65 Y HN 0.585 nan 8.280 nan 0.000 0.455 66 E N 2.627 123.001 120.200 0.290 0.000 2.331 66 E HA 0.596 4.946 4.350 0.000 0.000 0.275 66 E C -1.951 174.699 176.600 0.084 0.000 0.895 66 E CA -0.876 55.623 56.400 0.164 0.000 0.753 66 E CB 2.487 32.215 29.700 0.048 0.000 1.216 66 E HN 0.599 nan 8.360 nan 0.000 0.434 67 I N 2.672 123.265 120.570 0.039 0.000 2.420 67 I HA 0.342 4.512 4.170 0.000 0.000 0.282 67 I C -0.368 175.636 176.117 -0.188 0.000 1.019 67 I CA -0.807 60.417 61.300 -0.128 0.000 1.130 67 I CB 1.350 39.242 38.000 -0.179 0.000 1.262 67 I HN 0.364 nan 8.210 nan 0.000 0.454 68 R N 4.320 124.700 120.500 -0.200 0.000 2.210 68 R HA 0.345 4.685 4.340 0.000 0.000 0.338 68 R C -0.525 175.578 176.300 -0.329 0.000 1.062 68 R CA -0.283 55.660 56.100 -0.262 0.000 0.902 68 R CB 0.545 30.690 30.300 -0.258 0.000 1.050 68 R HN 0.435 nan 8.270 nan 0.000 0.461 69 T N 3.891 118.304 114.554 -0.234 0.000 2.910 69 T HA 0.197 4.547 4.350 0.000 0.000 0.323 69 T C 0.002 174.652 174.700 -0.083 0.000 1.091 69 T CA -0.748 61.341 62.100 -0.019 0.000 0.960 69 T CB 0.097 69.033 68.868 0.113 0.000 1.024 69 T HN 0.404 nan 8.240 nan 0.000 0.509 70 H N 2.943 122.100 119.070 0.146 0.000 2.607 70 H HA 0.598 5.154 4.556 0.000 0.000 0.367 70 H C 0.341 175.724 175.328 0.092 0.000 1.181 70 H CA -0.501 55.611 56.048 0.106 0.000 1.402 70 H CB 1.196 31.031 29.762 0.121 0.000 1.474 70 H HN 0.558 nan 8.280 nan 0.000 0.596 71 L N -0.793 120.543 121.223 0.187 0.000 2.469 71 L HA 0.746 5.086 4.340 0.000 0.000 0.256 71 L C -1.199 175.726 176.870 0.091 0.000 1.006 71 L CA -1.233 53.676 54.840 0.116 0.000 0.832 71 L CB 2.615 44.721 42.059 0.079 0.000 1.421 71 L HN 0.340 nan 8.230 nan 0.000 0.410 72 R N 1.968 122.507 120.500 0.064 0.000 2.651 72 R HA 0.455 4.795 4.340 0.000 0.000 0.278 72 R C -0.306 176.015 176.300 0.034 0.000 1.010 72 R CA -0.726 55.402 56.100 0.047 0.000 0.896 72 R CB 2.329 32.653 30.300 0.040 0.000 1.211 72 R HN 0.749 nan 8.270 nan 0.000 0.456 73 L N 1.738 122.978 121.223 0.028 0.000 2.347 73 L HA 0.056 4.396 4.340 0.000 0.000 0.196 73 L C 1.206 178.086 176.870 0.016 0.000 1.072 73 L CA 1.368 56.221 54.840 0.021 0.000 0.817 73 L CB -0.318 41.753 42.059 0.020 0.000 1.029 73 L HN 0.549 nan 8.230 nan 0.000 0.478 74 V N -0.393 119.530 119.914 0.015 0.000 0.654 74 V HA -0.394 3.726 4.120 0.000 0.000 0.092 74 V C 0.527 176.627 176.094 0.009 0.000 1.273 74 V CA 1.787 64.094 62.300 0.011 0.000 3.214 74 V CB -1.381 30.448 31.823 0.010 0.000 0.444 74 V HN 0.745 nan 8.190 nan 0.000 0.438 75 D N 0.872 121.277 120.400 0.008 0.000 4.733 75 D HA -0.149 4.491 4.640 0.000 0.000 0.239 75 D C -0.547 175.756 176.300 0.006 0.000 1.075 75 D CA 1.065 55.070 54.000 0.007 0.000 1.258 75 D CB -0.446 40.359 40.800 0.008 0.000 0.761 75 D HN 1.184 nan 8.370 nan 0.000 0.378 76 I N 0.182 120.755 120.570 0.005 0.000 2.581 76 I HA 0.523 4.693 4.170 0.000 0.000 0.288 76 I C 0.539 176.658 176.117 0.003 0.000 1.047 76 I CA -0.607 60.695 61.300 0.004 0.000 1.374 76 I CB 1.015 39.016 38.000 0.003 0.000 1.423 76 I HN 0.068 nan 8.210 nan 0.000 0.549 77 V N 2.574 122.490 119.914 0.003 0.000 2.850 77 V HA 0.466 4.586 4.120 0.000 0.000 0.315 77 V C -0.218 175.877 176.094 0.002 0.000 1.064 77 V CA -0.938 61.364 62.300 0.003 0.000 0.979 77 V CB 0.864 32.689 31.823 0.003 0.000 1.039 77 V HN 0.892 nan 8.190 nan 0.000 0.452 78 E N 0.761 120.963 120.200 0.002 0.000 2.291 78 E HA -0.141 4.209 4.350 0.000 0.000 0.181 78 E C -2.380 174.221 176.600 0.001 0.000 1.480 78 E CA 0.292 56.693 56.400 0.002 0.000 0.674 78 E CB -1.544 28.157 29.700 0.001 0.000 1.108 78 E HN 0.647 nan 8.360 nan 0.000 0.357 79 P HA 0.016 nan 4.420 nan 0.000 0.268 79 P C -0.337 176.963 177.300 0.001 0.000 1.204 79 P CA 0.073 63.174 63.100 0.001 0.000 0.768 79 P CB 1.083 32.783 31.700 0.001 0.000 0.842 80 T N 1.880 116.435 114.554 0.000 0.000 2.888 80 T HA 0.118 4.468 4.350 0.000 0.000 0.284 80 T C 1.206 175.906 174.700 -0.000 0.000 1.017 80 T CA -0.536 61.564 62.100 0.000 0.000 1.022 80 T CB 1.770 70.638 68.868 -0.000 0.000 1.013 80 T HN 0.417 nan 8.240 nan 0.000 0.465 81 E N 2.089 122.289 120.200 -0.000 0.000 2.070 81 E HA -0.225 4.125 4.350 0.000 0.000 0.197 81 E C 1.934 178.534 176.600 -0.001 0.000 1.004 81 E CA 1.676 58.076 56.400 -0.000 0.000 0.805 81 E CB 0.023 29.723 29.700 -0.000 0.000 0.744 81 E HN 0.763 nan 8.360 nan 0.000 0.451 82 K N -0.769 119.631 120.400 -0.001 0.000 2.062 82 K HA -0.009 4.311 4.320 0.000 0.000 0.205 82 K C 2.204 178.804 176.600 -0.001 0.000 1.051 82 K CA 1.542 57.828 56.287 -0.001 0.000 0.941 82 K CB -0.566 31.933 32.500 -0.001 0.000 0.719 82 K HN -0.103 nan 8.250 nan 0.000 0.440 83 T N 1.906 116.459 114.554 -0.001 0.000 2.684 83 T HA -0.107 4.243 4.350 0.000 0.000 0.267 83 T C 2.129 176.829 174.700 -0.001 0.000 1.036 83 T CA 1.682 63.781 62.100 -0.001 0.000 1.148 83 T CB -0.357 68.510 68.868 -0.001 0.000 0.863 83 T HN 0.044 nan 8.240 nan 0.000 0.436 84 V N 2.067 121.981 119.914 -0.001 0.000 2.332 84 V HA -0.158 3.962 4.120 0.000 0.000 0.248 84 V C 1.993 178.086 176.094 -0.001 0.000 1.055 84 V CA 1.670 63.969 62.300 -0.001 0.000 1.038 84 V CB -0.433 31.390 31.823 -0.000 0.000 0.651 84 V HN 0.524 nan 8.190 nan 0.000 0.450 85 D N -0.293 120.106 120.400 -0.002 0.000 2.328 85 D HA 0.170 4.810 4.640 0.000 0.000 0.226 85 D C 1.805 178.104 176.300 -0.003 0.000 1.066 85 D CA 0.882 54.881 54.000 -0.002 0.000 0.861 85 D CB 0.530 41.329 40.800 -0.002 0.000 0.912 85 D HN 0.474 nan 8.370 nan 0.000 0.521 86 A N 0.413 123.231 122.820 -0.002 0.000 2.132 86 A HA -0.011 4.309 4.320 0.000 0.000 0.213 86 A C 1.757 179.339 177.584 -0.004 0.000 1.154 86 A CA 0.267 52.303 52.037 -0.003 0.000 0.753 86 A CB 0.039 19.037 19.000 -0.003 0.000 0.826 86 A HN 0.088 nan 8.150 nan 0.000 0.469 87 L N -1.168 120.053 121.223 -0.004 0.000 2.554 87 L HA 0.101 4.441 4.340 0.000 0.000 0.226 87 L C 1.795 178.662 176.870 -0.005 0.000 1.137 87 L CA 0.865 55.702 54.840 -0.004 0.000 0.863 87 L CB -1.496 40.560 42.059 -0.004 0.000 0.985 87 L HN 0.276 nan 8.230 nan 0.000 0.451 88 M N -0.523 119.074 119.600 -0.005 0.000 2.296 88 M HA -0.092 4.388 4.480 0.000 0.000 0.265 88 M C 2.206 178.503 176.300 -0.006 0.000 1.064 88 M CA 1.372 56.669 55.300 -0.005 0.000 1.109 88 M CB -0.552 32.045 32.600 -0.004 0.000 1.396 88 M HN 0.018 nan 8.290 nan 0.000 0.430 89 R N -0.625 119.871 120.500 -0.005 0.000 2.140 89 R HA 0.176 4.516 4.340 0.000 0.000 0.213 89 R C 0.012 176.307 176.300 -0.007 0.000 1.059 89 R CA 0.397 56.494 56.100 -0.006 0.000 1.000 89 R CB -0.131 30.166 30.300 -0.005 0.000 0.910 89 R HN 0.171 nan 8.270 nan 0.000 0.455 90 L N 2.501 123.719 121.223 -0.007 0.000 2.315 90 L HA 0.297 4.637 4.340 0.000 0.000 0.278 90 L C -1.690 175.174 176.870 -0.009 0.000 1.088 90 L CA -0.376 54.459 54.840 -0.008 0.000 0.899 90 L CB 0.559 42.613 42.059 -0.008 0.000 1.277 90 L HN 0.177 nan 8.230 nan 0.000 0.431 91 D N 5.666 126.060 120.400 -0.011 0.000 2.300 91 D HA 0.362 5.002 4.640 0.000 0.000 0.218 91 D C -0.731 175.560 176.300 -0.015 0.000 1.326 91 D CA -0.573 53.419 54.000 -0.013 0.000 0.942 91 D CB 0.220 41.013 40.800 -0.012 0.000 1.495 91 D HN 0.251 nan 8.370 nan 0.000 0.545 92 L N -1.623 119.589 121.223 -0.018 0.000 3.266 92 L HA 0.969 5.309 4.340 0.000 0.000 0.226 92 L C -0.016 176.839 176.870 -0.025 0.000 1.816 92 L CA -0.807 54.021 54.840 -0.020 0.000 1.794 92 L CB -0.782 41.267 42.059 -0.018 0.000 1.852 92 L HN 0.851 nan 8.230 nan 0.000 0.539 93 A N 0.245 123.049 122.820 -0.026 0.000 1.815 93 A HA 0.052 4.372 4.320 0.000 0.000 0.239 93 A C 1.271 178.831 177.584 -0.040 0.000 1.327 93 A CA 0.892 52.910 52.037 -0.032 0.000 0.710 93 A CB -1.664 17.317 19.000 -0.032 0.000 1.192 93 A HN 1.687 nan 8.150 nan 0.000 0.255 94 A N 1.789 124.585 122.820 -0.040 0.000 2.178 94 A HA 0.240 4.560 4.320 0.000 0.000 0.218 94 A C 2.341 179.881 177.584 -0.073 0.000 1.157 94 A CA 2.264 54.271 52.037 -0.049 0.000 0.689 94 A CB -0.610 18.367 19.000 -0.039 0.000 0.787 94 A HN 2.168 nan 8.150 nan 0.000 0.465 95 G N -0.213 108.544 108.800 -0.071 0.000 2.395 95 G HA2 0.177 4.137 3.960 0.000 0.000 0.214 95 G HA3 0.177 4.137 3.960 0.000 0.000 0.214 95 G C 0.959 175.772 174.900 -0.144 0.000 1.177 95 G CA 1.040 46.080 45.100 -0.099 0.000 0.794 95 G HN 0.841 nan 8.290 nan 0.000 0.532 96 V N -1.342 118.515 119.914 -0.094 0.000 3.441 96 V HA 0.565 4.685 4.120 0.000 0.000 0.300 96 V C -0.462 175.578 176.094 -0.091 0.000 1.062 96 V CA -0.734 61.515 62.300 -0.085 0.000 1.064 96 V CB 1.736 33.534 31.823 -0.042 0.000 1.197 96 V HN 0.296 nan 8.190 nan 0.000 0.451 97 D N -0.072 120.288 120.400 -0.067 0.000 2.756 97 D HA 0.532 5.172 4.640 0.000 0.000 0.226 97 D C -1.206 175.078 176.300 -0.026 0.000 1.186 97 D CA -0.301 53.666 54.000 -0.054 0.000 0.845 97 D CB 2.539 43.299 40.800 -0.067 0.000 1.610 97 D HN 0.933 nan 8.370 nan 0.000 0.465 98 V N -0.036 119.866 119.914 -0.020 0.000 2.604 98 V HA 0.638 4.758 4.120 0.000 0.000 0.305 98 V C -0.687 175.403 176.094 -0.006 0.000 1.043 98 V CA -0.605 61.689 62.300 -0.010 0.000 0.888 98 V CB 1.582 33.399 31.823 -0.010 0.000 0.995 98 V HN 0.611 nan 8.190 nan 0.000 0.429 99 Q N 4.531 124.331 119.800 0.000 0.000 3.180 99 Q HA 0.429 4.769 4.340 0.000 0.000 0.317 99 Q C -0.283 175.720 176.000 0.004 0.000 0.824 99 Q CA -0.355 55.450 55.803 0.003 0.000 0.926 99 Q CB 1.443 30.185 28.738 0.007 0.000 1.487 99 Q HN 0.975 nan 8.270 nan 0.000 0.389 100 I N -1.001 119.571 120.570 0.002 0.000 2.725 100 I HA 0.147 4.317 4.170 0.000 0.000 0.296 100 I C -0.120 175.999 176.117 0.003 0.000 1.155 100 I CA 0.252 61.554 61.300 0.003 0.000 1.450 100 I CB -0.173 37.828 38.000 0.001 0.000 1.478 100 I HN 0.001 nan 8.210 nan 0.000 0.642 101 S N 6.276 121.979 115.700 0.005 0.000 2.616 101 S HA 0.551 5.021 4.470 0.000 0.000 0.277 101 S C 0.511 175.114 174.600 0.004 0.000 1.234 101 S CA -0.797 57.406 58.200 0.005 0.000 1.028 101 S CB 1.696 64.900 63.200 0.006 0.000 0.988 101 S HN 0.492 nan 8.310 nan 0.000 0.522 102 L N 0.000 121.225 121.223 0.004 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.842 54.840 0.004 0.000 0.813 102 L CB 0.000 42.061 42.059 0.003 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502