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 2qp0_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 0.000 176.300 176.300 -0.000 0.000 0.893 5 R CA 0.000 56.100 56.100 0.000 0.000 0.921 5 R CB 0.000 30.300 30.300 0.000 0.000 0.687 6 I N 2.199 122.769 120.570 -0.000 0.000 2.560 6 I HA 0.326 4.496 4.170 0.000 0.000 0.278 6 I C -0.193 175.924 176.117 -0.001 0.000 1.089 6 I CA -0.824 60.475 61.300 -0.001 0.000 1.086 6 I CB 1.545 39.544 38.000 -0.001 0.000 1.202 6 I HN 0.101 nan 8.210 nan 0.000 0.471 7 R N 5.958 126.458 120.500 -0.001 0.000 2.585 7 R HA 0.354 4.694 4.340 0.000 0.000 0.275 7 R C -0.361 175.938 176.300 -0.002 0.000 1.018 7 R CA 0.426 56.525 56.100 -0.001 0.000 1.072 7 R CB 0.743 31.043 30.300 -0.000 0.000 0.953 7 R HN 0.545 nan 8.270 nan 0.000 0.419 8 I N 3.734 124.303 120.570 -0.002 0.000 2.867 8 I HA 0.163 4.333 4.170 0.000 0.000 0.282 8 I C -0.189 175.924 176.117 -0.005 0.000 1.437 8 I CA -0.484 60.813 61.300 -0.005 0.000 0.918 8 I CB 0.703 38.700 38.000 -0.004 0.000 1.612 8 I HN 0.317 nan 8.210 nan 0.000 0.592 9 R N 4.442 124.938 120.500 -0.006 0.000 2.401 9 R HA 0.439 4.779 4.340 0.000 0.000 0.299 9 R C -0.665 175.626 176.300 -0.015 0.000 1.064 9 R CA -0.166 55.929 56.100 -0.007 0.000 1.000 9 R CB 1.020 31.316 30.300 -0.005 0.000 0.973 9 R HN 0.465 nan 8.270 nan 0.000 0.438 10 L N 3.951 125.165 121.223 -0.015 0.000 2.287 10 L HA 0.417 4.757 4.340 0.000 0.000 0.287 10 L C 0.277 177.122 176.870 -0.042 0.000 1.022 10 L CA -0.470 54.353 54.840 -0.029 0.000 0.814 10 L CB 1.283 43.331 42.059 -0.020 0.000 1.217 10 L HN 0.331 nan 8.230 nan 0.000 0.420 11 K N 3.103 123.453 120.400 -0.083 0.000 2.307 11 K HA 0.806 5.126 4.320 0.000 0.000 0.263 11 K C -0.590 175.851 176.600 -0.265 0.000 0.973 11 K CA -0.299 55.904 56.287 -0.139 0.000 0.846 11 K CB 2.488 34.904 32.500 -0.140 0.000 1.100 11 K HN 0.731 nan 8.250 nan 0.000 0.438 12 A N 2.376 125.015 122.820 -0.302 0.000 2.548 12 A HA 0.746 5.067 4.320 0.000 0.000 0.282 12 A C -0.898 176.374 177.584 -0.519 0.000 1.288 12 A CA -0.668 51.110 52.037 -0.431 0.000 0.748 12 A CB 0.610 19.475 19.000 -0.225 0.000 1.339 12 A HN 0.695 nan 8.150 nan 0.000 0.475 13 F N 0.158 120.022 119.950 -0.142 0.000 2.815 13 F HA 0.276 4.803 4.527 0.000 0.000 0.323 13 F C -0.901 174.682 175.800 -0.361 0.000 1.151 13 F CA -0.220 57.690 58.000 -0.150 0.000 1.191 13 F CB 1.152 40.122 39.000 -0.051 0.000 1.069 13 F HN 0.527 nan 8.300 nan 0.000 0.514 14 D N -1.886 118.186 120.400 -0.547 0.000 2.530 14 D HA -0.025 4.615 4.640 0.000 0.000 0.193 14 D C 0.544 176.541 176.300 -0.505 0.000 1.243 14 D CA -0.601 53.045 54.000 -0.589 0.000 0.803 14 D CB -0.383 40.280 40.800 -0.228 0.000 1.955 14 D HN 0.150 nan 8.370 nan 0.000 0.529 15 H N 2.229 121.132 119.070 -0.279 0.000 2.426 15 H HA -0.113 4.443 4.556 0.000 0.000 0.298 15 H C 0.786 176.117 175.328 0.005 0.000 1.107 15 H CA 1.097 57.180 56.048 0.058 0.000 1.298 15 H CB 0.025 29.923 29.762 0.226 0.000 1.377 15 H HN 0.382 nan 8.280 nan 0.000 0.519 16 R N 0.120 120.163 120.500 -0.761 0.000 2.341 16 R HA 0.001 4.341 4.340 0.000 0.000 0.213 16 R C 2.017 178.202 176.300 -0.192 0.000 1.082 16 R CA 0.685 56.519 56.100 -0.443 0.000 1.017 16 R CB 0.183 30.230 30.300 -0.421 0.000 0.860 16 R HN 0.367 nan 8.270 nan 0.000 0.473 17 L N -0.595 120.527 121.223 -0.169 0.000 2.588 17 L HA 0.096 4.436 4.340 0.000 0.000 0.194 17 L C 1.871 178.698 176.870 -0.072 0.000 1.070 17 L CA 0.645 55.423 54.840 -0.104 0.000 0.852 17 L CB -0.554 41.440 42.059 -0.108 0.000 1.199 17 L HN 0.002 nan 8.230 nan 0.000 0.486 18 I N 1.455 121.978 120.570 -0.078 0.000 2.194 18 I HA -0.307 3.863 4.170 0.000 0.000 0.246 18 I C 1.725 177.843 176.117 0.002 0.000 1.093 18 I CA 1.830 63.107 61.300 -0.038 0.000 1.355 18 I CB -0.189 37.805 38.000 -0.009 0.000 1.046 18 I HN 0.274 nan 8.210 nan 0.000 0.413 19 D N -0.240 120.178 120.400 0.030 0.000 2.347 19 D HA -0.105 4.535 4.640 0.000 0.000 0.215 19 D C 2.092 178.404 176.300 0.021 0.000 0.976 19 D CA 0.555 54.582 54.000 0.045 0.000 0.884 19 D CB 0.024 40.879 40.800 0.092 0.000 0.915 19 D HN 0.543 nan 8.370 nan 0.000 0.526 20 Q N -0.238 119.561 119.800 -0.001 0.000 2.123 20 Q HA 0.007 4.347 4.340 0.000 0.000 0.199 20 Q C 1.987 177.982 176.000 -0.007 0.000 0.966 20 Q CA 1.077 56.876 55.803 -0.007 0.000 0.845 20 Q CB 0.147 28.872 28.738 -0.022 0.000 0.907 20 Q HN 0.198 nan 8.270 nan 0.000 0.439 21 A N 0.845 123.658 122.820 -0.012 0.000 1.903 21 A HA -0.130 4.190 4.320 0.000 0.000 0.213 21 A C 2.298 179.878 177.584 -0.006 0.000 1.185 21 A CA 1.578 53.608 52.037 -0.012 0.000 0.628 21 A CB -0.931 18.057 19.000 -0.021 0.000 0.830 21 A HN 0.511 nan 8.150 nan 0.000 0.446 22 T N -0.755 113.798 114.554 -0.001 0.000 2.620 22 T HA -0.272 4.078 4.350 0.000 0.000 0.267 22 T C 1.955 176.658 174.700 0.005 0.000 1.044 22 T CA 2.451 64.554 62.100 0.005 0.000 1.161 22 T CB -1.008 67.868 68.868 0.014 0.000 0.862 22 T HN 0.718 nan 8.240 nan 0.000 0.438 23 A N 1.504 124.328 122.820 0.007 0.000 1.908 23 A HA -0.118 4.202 4.320 0.000 0.000 0.218 23 A C 2.354 179.940 177.584 0.003 0.000 1.181 23 A CA 2.067 54.107 52.037 0.006 0.000 0.627 23 A CB -0.965 18.040 19.000 0.008 0.000 0.818 23 A HN 0.762 nan 8.150 nan 0.000 0.445 24 E N -0.106 120.094 120.200 -0.000 0.000 2.031 24 E HA -0.197 4.153 4.350 0.000 0.000 0.193 24 E C 1.854 178.453 176.600 -0.002 0.000 0.994 24 E CA 1.629 58.028 56.400 -0.002 0.000 0.800 24 E CB -0.292 29.405 29.700 -0.005 0.000 0.752 24 E HN 0.679 nan 8.360 nan 0.000 0.447 25 I N 0.344 120.912 120.570 -0.003 0.000 2.163 25 I HA -0.279 3.891 4.170 0.000 0.000 0.243 25 I C 2.421 178.537 176.117 -0.001 0.000 1.085 25 I CA 0.756 62.054 61.300 -0.003 0.000 1.347 25 I CB -0.519 37.478 38.000 -0.004 0.000 1.044 25 I HN 0.040 nan 8.210 nan 0.000 0.408 26 V N 0.664 120.579 119.914 0.000 0.000 2.220 26 V HA -0.309 3.811 4.120 0.000 0.000 0.246 26 V C 2.533 178.628 176.094 0.001 0.000 1.049 26 V CA 2.153 64.454 62.300 0.001 0.000 1.003 26 V CB -0.697 31.128 31.823 0.003 0.000 0.634 26 V HN 0.416 nan 8.190 nan 0.000 0.444 27 E N 0.128 120.329 120.200 0.002 0.000 2.048 27 E HA -0.314 4.036 4.350 0.000 0.000 0.202 27 E C 2.324 178.924 176.600 0.000 0.000 1.021 27 E CA 2.601 59.001 56.400 0.001 0.000 0.825 27 E CB -0.354 29.347 29.700 0.001 0.000 0.756 27 E HN 0.858 nan 8.360 nan 0.000 0.454 28 T N -0.653 113.901 114.554 -0.000 0.000 2.635 28 T HA -0.211 4.139 4.350 0.000 0.000 0.267 28 T C 2.048 176.747 174.700 -0.001 0.000 1.040 28 T CA 1.655 63.754 62.100 -0.001 0.000 1.156 28 T CB -0.582 68.285 68.868 -0.002 0.000 0.863 28 T HN 0.226 nan 8.240 nan 0.000 0.430 29 A N 1.995 124.815 122.820 -0.001 0.000 1.978 29 A HA -0.081 4.239 4.320 0.000 0.000 0.220 29 A C 2.441 180.025 177.584 -0.000 0.000 1.170 29 A CA 1.672 53.709 52.037 -0.001 0.000 0.636 29 A CB -0.550 18.450 19.000 -0.001 0.000 0.810 29 A HN 0.652 nan 8.150 nan 0.000 0.448 30 K N -0.471 119.929 120.400 0.000 0.000 2.021 30 K HA -0.104 4.216 4.320 0.000 0.000 0.205 30 K C 2.076 178.676 176.600 0.000 0.000 1.047 30 K CA 1.229 57.517 56.287 0.001 0.000 0.943 30 K CB -0.234 32.267 32.500 0.001 0.000 0.725 30 K HN 0.660 nan 8.250 nan 0.000 0.439 31 R N 0.936 121.436 120.500 0.000 0.000 2.377 31 R HA -0.062 4.278 4.340 0.000 0.000 0.207 31 R C 0.943 177.243 176.300 -0.000 0.000 1.075 31 R CA 1.277 57.377 56.100 0.000 0.000 1.035 31 R CB -0.314 29.986 30.300 0.000 0.000 0.857 31 R HN -0.115 nan 8.270 nan 0.000 0.475 32 T N -0.621 113.933 114.554 -0.000 0.000 3.268 32 T HA 0.336 4.686 4.350 0.000 0.000 0.258 32 T C 0.994 175.694 174.700 -0.000 0.000 0.966 32 T CA 0.347 62.447 62.100 -0.000 0.000 0.952 32 T CB 0.119 68.986 68.868 -0.001 0.000 1.132 32 T HN 0.584 nan 8.240 nan 0.000 0.536 33 G N 1.719 110.519 108.800 -0.000 0.000 2.609 33 G HA2 -0.278 3.682 3.960 0.000 0.000 0.235 33 G HA3 -0.278 3.682 3.960 0.000 0.000 0.235 33 G C 0.708 175.608 174.900 0.000 0.000 1.177 33 G CA 0.026 45.126 45.100 -0.000 0.000 0.707 33 G HN 1.262 nan 8.290 nan 0.000 0.513 34 A N 0.576 123.396 122.820 -0.000 0.000 2.583 34 A HA 0.456 4.776 4.320 0.000 0.000 0.231 34 A C 1.428 179.012 177.584 0.000 0.000 1.065 34 A CA 1.733 53.770 52.037 0.000 0.000 0.760 34 A CB 0.118 19.118 19.000 -0.000 0.000 1.001 34 A HN 1.195 nan 8.150 nan 0.000 0.509 35 Q N 1.138 120.939 119.800 0.000 0.000 2.200 35 Q HA 0.402 4.742 4.340 0.000 0.000 0.197 35 Q C 0.067 176.067 176.000 0.001 0.000 0.953 35 Q CA 0.336 56.139 55.803 0.001 0.000 0.851 35 Q CB -0.476 28.262 28.738 0.001 0.000 0.938 35 Q HN 0.875 nan 8.270 nan 0.000 0.488 36 V N 2.079 121.993 119.914 0.001 0.000 3.636 36 V HA -0.257 3.863 4.120 0.000 0.000 0.518 36 V C 0.925 177.019 176.094 0.001 0.000 0.682 36 V CA 0.672 62.973 62.300 0.001 0.000 2.073 36 V CB -0.642 31.181 31.823 0.001 0.000 2.488 36 V HN 0.622 nan 8.190 nan 0.000 0.513 37 R N 3.364 123.864 120.500 0.001 0.000 2.234 37 R HA 0.354 4.694 4.340 0.000 0.000 0.209 37 R C 0.758 177.059 176.300 0.002 0.000 1.077 37 R CA 2.369 58.470 56.100 0.001 0.000 0.866 37 R CB -0.546 29.755 30.300 0.001 0.000 0.764 37 R HN 2.306 nan 8.270 nan 0.000 0.459 38 G N -1.953 106.848 108.800 0.002 0.000 2.387 38 G HA2 0.311 4.271 3.960 0.000 0.000 0.294 38 G HA3 0.311 4.271 3.960 0.000 0.000 0.294 38 G C -2.951 171.952 174.900 0.005 0.000 1.509 38 G CA -0.708 44.394 45.100 0.003 0.000 0.806 38 G HN 0.361 nan 8.290 nan 0.000 0.546 39 P HA 0.425 nan 4.420 nan 0.000 0.276 39 P C -0.775 176.530 177.300 0.009 0.000 1.253 39 P CA -0.002 63.103 63.100 0.009 0.000 0.766 39 P CB 0.927 32.634 31.700 0.012 0.000 0.845 40 I N 7.204 127.779 120.570 0.009 0.000 2.412 40 I HA 0.310 4.480 4.170 0.000 0.000 0.296 40 I C -0.994 175.130 176.117 0.011 0.000 0.987 40 I CA -2.533 58.772 61.300 0.007 0.000 1.180 40 I CB 1.632 39.635 38.000 0.005 0.000 1.340 40 I HN 0.194 nan 8.210 nan 0.000 0.455 41 P HA 0.044 nan 4.420 nan 0.000 0.215 41 P C -0.011 177.292 177.300 0.006 0.000 1.160 41 P CA 0.425 63.531 63.100 0.010 0.000 0.869 41 P CB 0.662 32.362 31.700 0.000 0.000 0.782 42 L N -0.891 120.332 121.223 -0.001 0.000 0.596 42 L HA -0.108 4.232 4.340 0.000 0.000 0.356 42 L C -2.168 174.696 176.870 -0.010 0.000 1.005 42 L CA 0.001 54.840 54.840 -0.002 0.000 1.223 42 L CB -1.989 40.073 42.059 0.005 0.000 0.021 42 L HN 0.181 nan 8.230 nan 0.000 0.096 43 P HA 0.105 nan 4.420 nan 0.000 0.266 43 P C -0.642 176.646 177.300 -0.019 0.000 1.195 43 P CA -0.065 63.023 63.100 -0.020 0.000 0.768 43 P CB 0.460 32.152 31.700 -0.014 0.000 0.838 44 T N 3.791 118.321 114.554 -0.040 0.000 2.829 44 T HA 0.305 4.655 4.350 0.000 0.000 0.282 44 T C 0.418 175.107 174.700 -0.019 0.000 0.990 44 T CA -0.671 61.405 62.100 -0.039 0.000 1.028 44 T CB 0.706 69.499 68.868 -0.125 0.000 0.951 44 T HN 0.217 nan 8.240 nan 0.000 0.460 45 R N 3.166 123.676 120.500 0.016 0.000 2.205 45 R HA 0.172 4.512 4.340 0.000 0.000 0.342 45 R C 0.249 176.560 176.300 0.018 0.000 1.058 45 R CA -0.411 55.701 56.100 0.020 0.000 0.904 45 R CB 0.700 31.027 30.300 0.046 0.000 1.089 45 R HN 0.680 nan 8.270 nan 0.000 0.471 46 K N 1.484 121.870 120.400 -0.022 0.000 2.229 46 K HA 0.241 4.561 4.320 0.000 0.000 0.247 46 K C -0.561 175.963 176.600 -0.126 0.000 1.117 46 K CA -0.627 55.630 56.287 -0.050 0.000 1.036 46 K CB 0.589 33.055 32.500 -0.057 0.000 1.654 46 K HN 0.090 nan 8.250 nan 0.000 0.405 47 E N 2.888 122.995 120.200 -0.156 0.000 2.383 47 E HA 0.019 4.369 4.350 0.000 0.000 0.257 47 E C -0.551 175.563 176.600 -0.810 0.000 1.079 47 E CA 0.316 56.494 56.400 -0.371 0.000 0.934 47 E CB 0.396 29.979 29.700 -0.195 0.000 0.978 47 E HN 0.347 nan 8.360 nan 0.000 0.462 48 R N 3.148 123.214 120.500 -0.722 0.000 2.474 48 R HA 0.499 4.839 4.340 0.000 0.000 0.295 48 R C -0.545 175.319 176.300 -0.727 0.000 0.980 48 R CA -0.600 55.114 56.100 -0.644 0.000 0.934 48 R CB 1.125 31.262 30.300 -0.271 0.000 1.101 48 R HN 0.407 nan 8.270 nan 0.000 0.469 49 F N 0.173 120.140 119.950 0.028 0.000 2.539 49 F HA 0.273 4.800 4.527 0.000 0.000 0.328 49 F C 0.224 176.015 175.800 -0.014 0.000 1.148 49 F CA -0.938 57.082 58.000 0.032 0.000 0.940 49 F CB 2.329 41.379 39.000 0.082 0.000 1.194 49 F HN 0.232 nan 8.300 nan 0.000 0.438 50 T N 3.313 117.943 114.554 0.127 0.000 2.837 50 T HA 0.590 4.940 4.350 0.000 0.000 0.285 50 T C -1.040 173.687 174.700 0.044 0.000 0.984 50 T CA -0.527 61.575 62.100 0.002 0.000 1.049 50 T CB 1.729 70.586 68.868 -0.019 0.000 0.947 50 T HN 0.465 nan 8.240 nan 0.000 0.472 51 V N 5.136 125.054 119.914 0.006 0.000 2.817 51 V HA 0.416 4.536 4.120 0.000 0.000 0.303 51 V C -1.386 174.730 176.094 0.038 0.000 1.151 51 V CA -1.171 61.163 62.300 0.058 0.000 0.929 51 V CB 1.546 33.455 31.823 0.144 0.000 1.030 51 V HN 0.740 nan 8.190 nan 0.000 0.427 52 L N 6.570 127.812 121.223 0.033 0.000 2.615 52 L HA 0.110 4.450 4.340 0.000 0.000 0.284 52 L C 1.275 178.175 176.870 0.050 0.000 1.237 52 L CA 1.276 56.132 54.840 0.027 0.000 0.905 52 L CB -0.232 41.841 42.059 0.022 0.000 1.149 52 L HN 0.774 nan 8.230 nan 0.000 0.499 53 I N 0.477 121.073 120.570 0.044 0.000 2.512 53 I HA 0.011 4.181 4.170 0.000 0.000 0.247 53 I C 1.313 177.463 176.117 0.054 0.000 1.094 53 I CA 0.397 61.736 61.300 0.065 0.000 1.427 53 I CB 0.459 38.493 38.000 0.057 0.000 1.149 53 I HN 0.646 nan 8.210 nan 0.000 0.438 54 S N 3.042 118.767 115.700 0.042 0.000 2.528 54 S HA 0.322 4.792 4.470 0.000 0.000 0.277 54 S C -2.203 172.429 174.600 0.053 0.000 1.297 54 S CA -1.390 56.837 58.200 0.044 0.000 1.052 54 S CB 0.469 63.692 63.200 0.037 0.000 0.917 54 S HN 0.219 nan 8.310 nan 0.000 0.492 55 P HA 0.269 nan 4.420 nan 0.000 0.280 55 P C -0.858 176.537 177.300 0.158 0.000 1.244 55 P CA 0.100 63.253 63.100 0.088 0.000 0.784 55 P CB 0.160 31.902 31.700 0.070 0.000 0.913 56 H N -0.296 118.779 119.070 0.008 0.000 4.103 56 H HA -0.150 4.406 4.556 0.000 0.000 0.284 56 H C 0.329 175.660 175.328 0.006 0.000 0.687 56 H CA 0.948 57.000 56.048 0.006 0.000 0.806 56 H CB -1.001 28.764 29.762 0.005 0.000 1.259 56 H HN 0.421 nan 8.280 nan 0.000 0.315 57 V N 3.955 123.799 119.914 -0.116 0.000 3.902 57 V HA -0.390 3.730 4.120 0.000 0.000 0.552 57 V C 0.487 176.576 176.094 -0.008 0.000 0.753 57 V CA 1.474 63.739 62.300 -0.060 0.000 2.128 57 V CB -0.056 31.754 31.823 -0.022 0.000 2.493 57 V HN 1.480 nan 8.190 nan 0.000 0.525 58 N N -0.457 118.239 118.700 -0.007 0.000 2.846 58 N HA -0.152 4.588 4.740 0.000 0.000 0.249 58 N C 0.628 176.136 175.510 -0.003 0.000 1.090 58 N CA 1.236 54.287 53.050 0.002 0.000 0.674 58 N CB -0.938 37.558 38.487 0.015 0.000 0.938 58 N HN 0.995 nan 8.380 nan 0.000 0.559 59 K N -1.258 119.135 120.400 -0.011 0.000 2.211 59 K HA -0.056 4.264 4.320 0.000 0.000 0.203 59 K C 0.548 177.143 176.600 -0.009 0.000 1.050 59 K CA 1.334 57.614 56.287 -0.011 0.000 0.945 59 K CB 0.082 32.573 32.500 -0.015 0.000 0.732 59 K HN 0.017 nan 8.250 nan 0.000 0.451 60 D N 0.443 120.838 120.400 -0.008 0.000 2.395 60 D HA 0.142 4.782 4.640 0.000 0.000 0.250 60 D C 0.636 176.931 176.300 -0.008 0.000 1.203 60 D CA 0.316 54.311 54.000 -0.009 0.000 0.872 60 D CB 0.554 41.350 40.800 -0.007 0.000 0.941 60 D HN 0.462 nan 8.370 nan 0.000 0.504 61 A N -0.033 122.783 122.820 -0.007 0.000 2.182 61 A HA 0.273 4.593 4.320 0.000 0.000 0.222 61 A C 0.845 178.419 177.584 -0.016 0.000 1.904 61 A CA 0.067 52.101 52.037 -0.006 0.000 0.808 61 A CB 0.424 19.427 19.000 0.005 0.000 1.404 61 A HN 0.088 nan 8.150 nan 0.000 0.587 62 R N -0.697 119.794 120.500 -0.014 0.000 3.514 62 R HA -0.166 4.174 4.340 0.000 0.000 0.604 62 R C -1.184 175.076 176.300 -0.066 0.000 0.241 62 R CA 1.372 57.454 56.100 -0.030 0.000 1.862 62 R CB -1.262 29.016 30.300 -0.037 0.000 0.904 62 R HN 0.719 nan 8.270 nan 0.000 0.608 63 D N 0.408 120.726 120.400 -0.138 0.000 2.530 63 D HA 0.060 4.700 4.640 0.000 0.000 0.193 63 D C -1.229 174.732 176.300 -0.566 0.000 1.243 63 D CA -0.287 53.530 54.000 -0.305 0.000 0.803 63 D CB 0.782 41.427 40.800 -0.257 0.000 1.955 63 D HN 0.373 nan 8.370 nan 0.000 0.529 64 Q N 2.469 121.950 119.800 -0.531 0.000 2.290 64 Q HA 0.520 4.860 4.340 0.000 0.000 0.259 64 Q C -1.003 174.678 176.000 -0.531 0.000 0.941 64 Q CA -0.677 54.856 55.803 -0.451 0.000 0.912 64 Q CB 1.617 30.235 28.738 -0.201 0.000 1.244 64 Q HN 0.387 nan 8.270 nan 0.000 0.441 65 Y N 0.474 120.801 120.300 0.046 0.000 2.409 65 Y HA 0.342 4.892 4.550 0.000 0.000 0.343 65 Y C 0.044 175.925 175.900 -0.032 0.000 0.973 65 Y CA -1.035 57.085 58.100 0.034 0.000 1.064 65 Y CB 1.915 40.424 38.460 0.082 0.000 1.207 65 Y HN 0.692 nan 8.280 nan 0.000 0.452 66 E N 2.405 122.639 120.200 0.057 0.000 2.281 66 E HA 0.766 5.116 4.350 0.000 0.000 0.262 66 E C -1.430 175.136 176.600 -0.056 0.000 0.933 66 E CA -0.975 55.354 56.400 -0.118 0.000 0.809 66 E CB 2.500 32.129 29.700 -0.118 0.000 1.242 66 E HN 0.650 nan 8.360 nan 0.000 0.418 67 I N 1.850 122.352 120.570 -0.114 0.000 2.563 67 I HA 0.259 4.429 4.170 0.000 0.000 0.276 67 I C -0.455 175.684 176.117 0.036 0.000 1.074 67 I CA -0.679 60.593 61.300 -0.047 0.000 1.124 67 I CB 1.208 39.186 38.000 -0.036 0.000 1.225 67 I HN 0.354 nan 8.210 nan 0.000 0.482 68 R N 3.700 124.270 120.500 0.117 0.000 2.345 68 R HA 0.207 4.547 4.340 0.000 0.000 0.331 68 R C -0.224 176.352 176.300 0.460 0.000 1.067 68 R CA -0.000 56.233 56.100 0.222 0.000 0.962 68 R CB 0.105 30.556 30.300 0.251 0.000 0.987 68 R HN 0.376 nan 8.270 nan 0.000 0.451 69 T N 4.419 119.199 114.554 0.377 0.000 3.316 69 T HA 0.128 4.478 4.350 0.000 0.000 0.341 69 T C 0.330 175.219 174.700 0.316 0.000 1.397 69 T CA -0.407 61.953 62.100 0.433 0.000 1.085 69 T CB -0.257 68.813 68.868 0.336 0.000 1.160 69 T HN 0.460 nan 8.240 nan 0.000 0.694 70 H N 2.471 121.604 119.070 0.104 0.000 2.711 70 H HA 0.543 5.099 4.556 0.000 0.000 0.381 70 H C 0.442 175.777 175.328 0.012 0.000 1.535 70 H CA -0.697 55.385 56.048 0.057 0.000 1.470 70 H CB 0.519 30.323 29.762 0.071 0.000 1.551 70 H HN 0.484 nan 8.280 nan 0.000 0.613 71 L N -2.390 118.920 121.223 0.146 0.000 2.947 71 L HA 0.630 4.970 4.340 0.000 0.000 0.267 71 L C -1.620 175.278 176.870 0.048 0.000 1.004 71 L CA -1.313 53.564 54.840 0.062 0.000 0.937 71 L CB 2.138 44.220 42.059 0.038 0.000 1.496 71 L HN 0.402 nan 8.230 nan 0.000 0.409 72 R N 1.170 121.684 120.500 0.025 0.000 2.707 72 R HA 0.531 4.871 4.340 0.000 0.000 0.272 72 R C -0.381 175.925 176.300 0.009 0.000 1.011 72 R CA -0.733 55.378 56.100 0.019 0.000 0.893 72 R CB 2.192 32.504 30.300 0.019 0.000 1.233 72 R HN 0.724 nan 8.270 nan 0.000 0.464 73 L N 1.199 122.427 121.223 0.008 0.000 2.276 73 L HA 0.118 4.458 4.340 0.000 0.000 0.194 73 L C 1.151 178.023 176.870 0.003 0.000 1.099 73 L CA 1.450 56.292 54.840 0.004 0.000 0.800 73 L CB -0.443 41.619 42.059 0.004 0.000 0.994 73 L HN 0.573 nan 8.230 nan 0.000 0.475 74 V N -0.832 119.084 119.914 0.003 0.000 0.674 74 V HA -0.349 3.771 4.120 0.000 0.000 0.092 74 V C 0.210 176.305 176.094 0.001 0.000 1.037 74 V CA 1.205 63.506 62.300 0.002 0.000 3.152 74 V CB -1.317 30.507 31.823 0.001 0.000 0.332 74 V HN 0.662 nan 8.190 nan 0.000 0.304 75 D N 0.245 120.645 120.400 0.000 0.000 6.013 75 D HA -0.093 4.547 4.640 0.000 0.000 0.242 75 D C -0.832 175.469 176.300 0.000 0.000 1.609 75 D CA 1.189 55.189 54.000 0.000 0.000 1.473 75 D CB -0.384 40.416 40.800 0.001 0.000 0.711 75 D HN 1.616 nan 8.370 nan 0.000 0.388 76 I N 0.668 121.238 120.570 -0.000 0.000 2.441 76 I HA 0.756 4.926 4.170 0.000 0.000 0.295 76 I C -0.350 175.767 176.117 -0.000 0.000 0.994 76 I CA -0.703 60.597 61.300 -0.000 0.000 1.144 76 I CB 1.907 39.907 38.000 -0.000 0.000 1.314 76 I HN 0.078 nan 8.210 nan 0.000 0.445 77 V N 4.436 124.350 119.914 0.000 0.000 2.975 77 V HA 0.507 4.627 4.120 0.000 0.000 0.318 77 V C 0.126 176.220 176.094 0.000 0.000 1.077 77 V CA -0.713 61.587 62.300 0.000 0.000 1.000 77 V CB 1.170 32.993 31.823 0.000 0.000 1.066 77 V HN 0.910 nan 8.190 nan 0.000 0.452 78 E N 0.255 120.455 120.200 0.000 0.000 2.271 78 E HA -0.134 4.216 4.350 0.000 0.000 0.223 78 E C -2.213 174.387 176.600 -0.000 0.000 1.223 78 E CA 0.240 56.640 56.400 -0.000 0.000 0.704 78 E CB -1.560 28.140 29.700 0.000 0.000 1.194 78 E HN 0.663 nan 8.360 nan 0.000 0.375 79 P HA -0.008 nan 4.420 nan 0.000 0.269 79 P C 0.244 177.544 177.300 -0.000 0.000 1.263 79 P CA 0.246 63.346 63.100 -0.000 0.000 0.813 79 P CB 0.113 31.813 31.700 -0.001 0.000 0.868 80 T N 0.116 114.670 114.554 -0.001 0.000 2.926 80 T HA -0.012 4.338 4.350 0.000 0.000 0.307 80 T C 1.322 176.021 174.700 -0.001 0.000 1.059 80 T CA -0.588 61.512 62.100 -0.001 0.000 1.122 80 T CB 1.097 69.965 68.868 -0.000 0.000 0.972 80 T HN 0.411 nan 8.240 nan 0.000 0.545 81 E N 1.210 121.409 120.200 -0.001 0.000 2.187 81 E HA -0.202 4.148 4.350 0.000 0.000 0.199 81 E C 0.355 176.955 176.600 -0.001 0.000 1.004 81 E CA 1.250 57.650 56.400 -0.001 0.000 0.813 81 E CB -0.082 29.618 29.700 -0.001 0.000 0.736 81 E HN 0.545 nan 8.360 nan 0.000 0.468 82 K N 0.385 120.784 120.400 -0.001 0.000 2.751 82 K HA 0.129 4.449 4.320 0.000 0.000 0.252 82 K C 0.322 176.921 176.600 -0.001 0.000 1.277 82 K CA 0.105 56.391 56.287 -0.001 0.000 1.226 82 K CB 0.392 32.892 32.500 -0.001 0.000 1.658 82 K HN -0.046 nan 8.250 nan 0.000 0.303 83 T N -1.985 112.568 114.554 -0.001 0.000 3.048 83 T HA 0.001 4.351 4.350 0.000 0.000 0.254 83 T C 1.326 176.025 174.700 -0.002 0.000 0.942 83 T CA -0.124 61.975 62.100 -0.002 0.000 0.931 83 T CB 0.283 69.150 68.868 -0.001 0.000 1.220 83 T HN 0.054 nan 8.240 nan 0.000 0.503 84 V N 3.029 122.942 119.914 -0.002 0.000 3.284 84 V HA -0.092 4.028 4.120 0.000 0.000 0.273 84 V C 1.024 177.117 176.094 -0.002 0.000 1.178 84 V CA 2.025 64.324 62.300 -0.002 0.000 1.177 84 V CB -1.059 30.763 31.823 -0.002 0.000 0.793 84 V HN 0.639 nan 8.190 nan 0.000 0.536 85 D N -0.926 119.473 120.400 -0.002 0.000 2.123 85 D HA 0.247 4.887 4.640 0.000 0.000 0.323 85 D C 1.885 178.183 176.300 -0.003 0.000 1.075 85 D CA 0.517 54.515 54.000 -0.002 0.000 0.892 85 D CB -0.228 40.571 40.800 -0.002 0.000 1.716 85 D HN 0.187 nan 8.370 nan 0.000 0.531 86 A N 0.662 123.480 122.820 -0.002 0.000 1.986 86 A HA -0.109 4.211 4.320 0.000 0.000 0.220 86 A C 1.753 179.335 177.584 -0.003 0.000 1.171 86 A CA 1.246 53.282 52.037 -0.002 0.000 0.640 86 A CB -0.463 18.536 19.000 -0.002 0.000 0.811 86 A HN 0.203 nan 8.150 nan 0.000 0.451 87 L N -1.865 119.356 121.223 -0.003 0.000 2.585 87 L HA 0.230 4.570 4.340 0.000 0.000 0.226 87 L C 1.643 178.510 176.870 -0.005 0.000 1.113 87 L CA 0.656 55.493 54.840 -0.004 0.000 0.876 87 L CB -0.187 41.870 42.059 -0.004 0.000 1.072 87 L HN 0.208 nan 8.230 nan 0.000 0.468 88 M N -1.469 118.128 119.600 -0.004 0.000 2.618 88 M HA 0.029 4.509 4.480 0.000 0.000 0.240 88 M C 1.765 178.062 176.300 -0.005 0.000 1.123 88 M CA 0.928 56.225 55.300 -0.005 0.000 1.060 88 M CB -0.347 32.250 32.600 -0.004 0.000 1.535 88 M HN -0.043 nan 8.290 nan 0.000 0.507 89 R N -0.679 119.819 120.500 -0.005 0.000 2.206 89 R HA 0.257 4.597 4.340 0.000 0.000 0.198 89 R C 1.153 177.449 176.300 -0.006 0.000 0.986 89 R CA 0.459 56.556 56.100 -0.005 0.000 1.029 89 R CB -0.127 30.171 30.300 -0.004 0.000 0.966 89 R HN 0.288 nan 8.270 nan 0.000 0.487 90 L N 2.194 123.413 121.223 -0.007 0.000 2.693 90 L HA 0.090 4.430 4.340 0.000 0.000 0.242 90 L C -0.009 176.854 176.870 -0.010 0.000 1.157 90 L CA 0.015 54.850 54.840 -0.008 0.000 0.929 90 L CB -0.705 41.349 42.059 -0.008 0.000 1.103 90 L HN 0.123 nan 8.230 nan 0.000 0.430 91 D N 0.338 120.732 120.400 -0.010 0.000 2.948 91 D HA 0.050 4.690 4.640 0.000 0.000 0.241 91 D C 0.308 176.601 176.300 -0.013 0.000 1.198 91 D CA 0.174 54.167 54.000 -0.011 0.000 0.926 91 D CB 0.074 40.868 40.800 -0.009 0.000 1.151 91 D HN 0.087 nan 8.370 nan 0.000 0.441 92 L N 0.089 121.304 121.223 -0.014 0.000 2.440 92 L HA 0.639 4.979 4.340 0.000 0.000 0.262 92 L C 0.726 177.584 176.870 -0.021 0.000 1.072 92 L CA -0.835 53.995 54.840 -0.015 0.000 0.798 92 L CB -0.016 42.035 42.059 -0.014 0.000 1.307 92 L HN 0.370 nan 8.230 nan 0.000 0.475 93 A N 0.336 123.143 122.820 -0.022 0.000 1.554 93 A HA -0.009 4.311 4.320 0.000 0.000 0.210 93 A C 0.917 178.484 177.584 -0.029 0.000 1.250 93 A CA 0.459 52.480 52.037 -0.028 0.000 0.617 93 A CB -1.587 17.390 19.000 -0.037 0.000 1.224 93 A HN 1.159 nan 8.150 nan 0.000 0.190 94 A N 1.996 124.803 122.820 -0.021 0.000 2.239 94 A HA 0.404 4.724 4.320 0.000 0.000 0.209 94 A C 2.049 179.620 177.584 -0.022 0.000 1.171 94 A CA 1.989 54.016 52.037 -0.017 0.000 0.768 94 A CB -0.379 18.617 19.000 -0.006 0.000 0.790 94 A HN 2.281 nan 8.150 nan 0.000 0.478 95 G N -0.529 108.248 108.800 -0.037 0.000 2.762 95 G HA2 0.319 4.279 3.960 0.000 0.000 0.209 95 G HA3 0.319 4.279 3.960 0.000 0.000 0.209 95 G C 0.671 175.488 174.900 -0.139 0.000 1.134 95 G CA 0.697 45.759 45.100 -0.063 0.000 0.781 95 G HN 0.751 nan 8.290 nan 0.000 0.528 96 V N -0.630 119.219 119.914 -0.108 0.000 2.649 96 V HA 0.581 4.701 4.120 0.000 0.000 0.292 96 V C -1.058 174.977 176.094 -0.097 0.000 1.055 96 V CA -1.131 61.098 62.300 -0.118 0.000 1.023 96 V CB 1.687 33.463 31.823 -0.079 0.000 0.992 96 V HN -0.033 nan 8.190 nan 0.000 0.480 97 D N 2.379 122.715 120.400 -0.106 0.000 2.252 97 D HA 0.633 5.273 4.640 0.000 0.000 0.245 97 D C -0.561 175.708 176.300 -0.051 0.000 1.009 97 D CA -0.274 53.682 54.000 -0.074 0.000 0.870 97 D CB 2.108 42.858 40.800 -0.082 0.000 1.251 97 D HN 0.820 nan 8.370 nan 0.000 0.460 98 V N 1.229 121.122 119.914 -0.034 0.000 2.334 98 V HA 0.440 4.560 4.120 0.000 0.000 0.281 98 V C 0.049 176.133 176.094 -0.017 0.000 1.016 98 V CA -0.619 61.666 62.300 -0.024 0.000 0.832 98 V CB 1.253 33.065 31.823 -0.019 0.000 0.999 98 V HN 0.491 nan 8.190 nan 0.000 0.439 99 Q N 3.430 123.221 119.800 -0.015 0.000 2.268 99 Q HA 0.350 4.690 4.340 0.000 0.000 0.289 99 Q C 0.007 176.004 176.000 -0.006 0.000 0.893 99 Q CA -0.589 55.209 55.803 -0.009 0.000 1.057 99 Q CB 0.674 29.408 28.738 -0.007 0.000 1.173 99 Q HN 0.973 nan 8.270 nan 0.000 0.449 100 I N -2.031 118.535 120.570 -0.007 0.000 2.815 100 I HA 0.170 4.340 4.170 0.000 0.000 0.291 100 I C 0.430 176.545 176.117 -0.003 0.000 1.209 100 I CA 0.502 61.799 61.300 -0.005 0.000 1.431 100 I CB 0.574 38.570 38.000 -0.005 0.000 1.351 100 I HN -0.064 nan 8.210 nan 0.000 0.585 101 S N 3.305 119.003 115.700 -0.002 0.000 2.715 101 S HA 0.649 5.119 4.470 0.000 0.000 0.284 101 S C -0.688 173.911 174.600 -0.000 0.000 1.216 101 S CA -0.914 57.286 58.200 -0.001 0.000 0.970 101 S CB -0.070 63.130 63.200 0.000 0.000 1.273 101 S HN 0.657 nan 8.310 nan 0.000 0.509 102 L N 0.000 121.223 121.223 0.000 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.840 54.840 0.000 0.000 0.813 102 L CB 0.000 42.059 42.059 0.001 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502