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 2qbb_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 0.004 0.000 0.893 5 R CA 0.000 56.102 56.100 0.004 0.000 0.921 5 R CB 0.000 30.302 30.300 0.003 0.000 0.687 6 I N 1.960 122.532 120.570 0.004 0.000 2.433 6 I HA 0.463 4.633 4.170 0.000 0.000 0.292 6 I C 0.090 176.210 176.117 0.005 0.000 1.001 6 I CA -1.188 60.114 61.300 0.004 0.000 1.119 6 I CB 1.974 39.976 38.000 0.003 0.000 1.289 6 I HN 0.054 nan 8.210 nan 0.000 0.438 7 R N 5.581 126.085 120.500 0.006 0.000 2.490 7 R HA 0.567 4.907 4.340 0.000 0.000 0.278 7 R C -1.010 175.295 176.300 0.008 0.000 1.069 7 R CA -0.463 55.642 56.100 0.008 0.000 1.080 7 R CB 1.008 31.314 30.300 0.008 0.000 1.030 7 R HN 0.431 nan 8.270 nan 0.000 0.491 8 I N 2.762 123.338 120.570 0.010 0.000 2.719 8 I HA 0.179 4.349 4.170 0.000 0.000 0.275 8 I C -0.349 175.777 176.117 0.014 0.000 1.228 8 I CA -0.189 61.117 61.300 0.010 0.000 1.035 8 I CB 0.962 38.967 38.000 0.008 0.000 1.286 8 I HN 0.241 nan 8.210 nan 0.000 0.531 9 R N 5.119 125.628 120.500 0.015 0.000 2.288 9 R HA 0.474 4.814 4.340 0.000 0.000 0.330 9 R C -0.750 175.563 176.300 0.022 0.000 1.069 9 R CA -0.213 55.899 56.100 0.021 0.000 0.941 9 R CB 0.606 30.918 30.300 0.021 0.000 0.998 9 R HN 0.460 nan 8.270 nan 0.000 0.452 10 L N 4.016 125.257 121.223 0.029 0.000 2.322 10 L HA 0.487 4.827 4.340 0.000 0.000 0.281 10 L C 0.109 177.010 176.870 0.052 0.000 1.014 10 L CA -0.583 54.276 54.840 0.032 0.000 0.815 10 L CB 1.477 43.553 42.059 0.028 0.000 1.247 10 L HN 0.344 nan 8.230 nan 0.000 0.421 11 K N 2.988 123.419 120.400 0.052 0.000 2.507 11 K HA 0.831 5.151 4.320 0.000 0.000 0.251 11 K C -1.245 175.403 176.600 0.080 0.000 0.943 11 K CA -0.561 55.778 56.287 0.088 0.000 0.794 11 K CB 2.785 35.337 32.500 0.087 0.000 1.188 11 K HN 0.660 nan 8.250 nan 0.000 0.428 12 A N 2.278 125.197 122.820 0.165 0.000 2.515 12 A HA 0.584 4.904 4.320 0.000 0.000 0.296 12 A C -0.499 177.351 177.584 0.443 0.000 1.094 12 A CA -0.799 51.333 52.037 0.159 0.000 0.718 12 A CB 0.619 19.682 19.000 0.105 0.000 1.307 12 A HN 0.815 nan 8.150 nan 0.000 0.408 13 F N 0.247 120.290 119.950 0.156 0.000 2.769 13 F HA 0.132 4.659 4.527 0.000 0.000 0.304 13 F C 0.327 176.309 175.800 0.302 0.000 1.158 13 F CA 0.589 58.695 58.000 0.177 0.000 1.398 13 F CB 0.118 39.175 39.000 0.094 0.000 1.094 13 F HN 0.764 nan 8.300 nan 0.000 0.553 14 D N -3.102 117.610 120.400 0.520 0.000 2.812 14 D HA -0.025 4.615 4.640 0.000 0.000 0.210 14 D C 0.758 176.992 176.300 -0.109 0.000 1.260 14 D CA -0.677 53.477 54.000 0.256 0.000 0.817 14 D CB 0.307 41.217 40.800 0.184 0.000 1.694 14 D HN 0.002 nan 8.370 nan 0.000 0.530 15 H N 2.927 121.551 119.070 -0.744 0.000 2.390 15 H HA -0.118 4.438 4.556 0.000 0.000 0.298 15 H C 1.330 176.542 175.328 -0.194 0.000 1.106 15 H CA 1.535 57.275 56.048 -0.513 0.000 1.297 15 H CB -0.233 29.252 29.762 -0.461 0.000 1.375 15 H HN 0.464 nan 8.280 nan 0.000 0.509 16 R N 0.406 120.383 120.500 -0.872 0.000 2.132 16 R HA -0.126 4.214 4.340 0.000 0.000 0.233 16 R C 2.958 179.108 176.300 -0.250 0.000 1.125 16 R CA 1.807 57.559 56.100 -0.580 0.000 0.914 16 R CB -0.533 29.518 30.300 -0.415 0.000 0.845 16 R HN 0.309 nan 8.270 nan 0.000 0.431 17 L N 0.621 121.751 121.223 -0.154 0.000 1.990 17 L HA -0.242 4.098 4.340 0.000 0.000 0.213 17 L C 2.514 179.348 176.870 -0.060 0.000 1.072 17 L CA 1.451 56.244 54.840 -0.078 0.000 0.755 17 L CB -0.265 41.773 42.059 -0.035 0.000 0.889 17 L HN 0.332 nan 8.230 nan 0.000 0.432 18 I N -0.320 120.223 120.570 -0.044 0.000 2.208 18 I HA -0.362 3.808 4.170 0.000 0.000 0.245 18 I C 1.942 178.045 176.117 -0.024 0.000 1.097 18 I CA 1.640 62.933 61.300 -0.011 0.000 1.363 18 I CB -0.169 37.853 38.000 0.037 0.000 1.051 18 I HN 0.362 nan 8.210 nan 0.000 0.413 19 D N 0.420 120.788 120.400 -0.053 0.000 2.116 19 D HA -0.246 4.394 4.640 0.000 0.000 0.193 19 D C 2.214 178.492 176.300 -0.036 0.000 0.998 19 D CA 1.442 55.417 54.000 -0.042 0.000 0.836 19 D CB -0.292 40.466 40.800 -0.069 0.000 0.951 19 D HN 0.511 nan 8.370 nan 0.000 0.449 20 Q N 0.244 120.014 119.800 -0.049 0.000 2.020 20 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 20 Q C 2.301 178.285 176.000 -0.026 0.000 0.982 20 Q CA 1.466 57.247 55.803 -0.038 0.000 0.838 20 Q CB -0.227 28.485 28.738 -0.044 0.000 0.899 20 Q HN 0.234 nan 8.270 nan 0.000 0.423 21 A N 0.500 123.305 122.820 -0.025 0.000 1.986 21 A HA -0.214 4.106 4.320 0.000 0.000 0.220 21 A C 2.146 179.724 177.584 -0.010 0.000 1.171 21 A CA 2.015 54.042 52.037 -0.017 0.000 0.640 21 A CB -0.747 18.244 19.000 -0.016 0.000 0.811 21 A HN 0.349 nan 8.150 nan 0.000 0.451 22 T N -0.208 114.342 114.554 -0.007 0.000 2.781 22 T HA 0.160 4.510 4.350 0.000 0.000 0.252 22 T C 2.280 176.979 174.700 -0.003 0.000 1.039 22 T CA 1.184 63.283 62.100 -0.001 0.000 1.147 22 T CB -0.515 68.356 68.868 0.006 0.000 0.865 22 T HN 0.573 nan 8.240 nan 0.000 0.423 23 A N 1.171 123.987 122.820 -0.007 0.000 2.131 23 A HA -0.157 4.163 4.320 0.000 0.000 0.220 23 A C 2.094 179.674 177.584 -0.007 0.000 1.158 23 A CA 1.859 53.892 52.037 -0.007 0.000 0.665 23 A CB -0.572 18.422 19.000 -0.010 0.000 0.795 23 A HN 0.621 nan 8.150 nan 0.000 0.460 24 E N -0.356 119.839 120.200 -0.009 0.000 2.076 24 E HA -0.057 4.293 4.350 0.000 0.000 0.190 24 E C 1.789 178.386 176.600 -0.006 0.000 0.979 24 E CA 0.841 57.236 56.400 -0.009 0.000 0.807 24 E CB -0.134 29.559 29.700 -0.011 0.000 0.761 24 E HN 0.690 nan 8.360 nan 0.000 0.454 25 I N 0.267 120.834 120.570 -0.005 0.000 2.202 25 I HA -0.217 3.953 4.170 0.000 0.000 0.242 25 I C 2.274 178.390 176.117 -0.001 0.000 1.091 25 I CA 0.531 61.829 61.300 -0.003 0.000 1.368 25 I CB -0.152 37.847 38.000 -0.001 0.000 1.058 25 I HN 0.036 nan 8.210 nan 0.000 0.410 26 V N 1.017 120.931 119.914 -0.000 0.000 2.295 26 V HA -0.306 3.814 4.120 0.000 0.000 0.246 26 V C 2.527 178.621 176.094 -0.000 0.000 1.049 26 V CA 2.215 64.516 62.300 0.001 0.000 1.024 26 V CB -0.749 31.075 31.823 0.002 0.000 0.648 26 V HN 0.525 nan 8.190 nan 0.000 0.447 27 E N 0.826 121.025 120.200 -0.002 0.000 2.021 27 E HA -0.319 4.031 4.350 0.000 0.000 0.200 27 E C 2.322 178.921 176.600 -0.002 0.000 1.015 27 E CA 2.776 59.175 56.400 -0.002 0.000 0.824 27 E CB -0.370 29.327 29.700 -0.004 0.000 0.762 27 E HN 0.756 nan 8.360 nan 0.000 0.454 28 T N -0.712 113.840 114.554 -0.003 0.000 2.622 28 T HA -0.131 4.219 4.350 0.000 0.000 0.266 28 T C 2.128 176.827 174.700 -0.002 0.000 1.047 28 T CA 2.029 64.127 62.100 -0.003 0.000 1.159 28 T CB -0.891 67.975 68.868 -0.003 0.000 0.863 28 T HN 0.316 nan 8.240 nan 0.000 0.422 29 A N 2.095 124.914 122.820 -0.001 0.000 1.997 29 A HA -0.194 4.126 4.320 0.000 0.000 0.221 29 A C 2.428 180.013 177.584 0.000 0.000 1.172 29 A CA 2.103 54.140 52.037 -0.000 0.000 0.645 29 A CB -0.769 18.232 19.000 0.000 0.000 0.813 29 A HN 0.690 nan 8.150 nan 0.000 0.454 30 K N -0.449 119.951 120.400 -0.000 0.000 2.001 30 K HA -0.119 4.201 4.320 0.000 0.000 0.208 30 K C 0.968 177.568 176.600 -0.000 0.000 1.048 30 K CA 1.405 57.692 56.287 0.000 0.000 0.932 30 K CB -0.146 32.354 32.500 0.000 0.000 0.715 30 K HN 0.613 nan 8.250 nan 0.000 0.437 31 R N 0.995 121.494 120.500 -0.001 0.000 4.792 31 R HA 0.074 4.414 4.340 0.000 0.000 0.205 31 R C 0.520 176.819 176.300 -0.001 0.000 1.875 31 R CA 0.414 56.514 56.100 -0.001 0.000 1.588 31 R CB 0.092 30.391 30.300 -0.001 0.000 1.401 31 R HN -0.004 nan 8.270 nan 0.000 0.834 32 T N -2.576 111.977 114.554 -0.001 0.000 3.852 32 T HA 0.244 4.594 4.350 0.000 0.000 0.302 32 T C 0.611 175.311 174.700 -0.000 0.000 0.887 32 T CA 0.390 62.489 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 0.551 nan 8.240 nan 0.000 0.787 33 G N 1.885 110.685 108.800 0.000 0.000 2.340 33 G HA2 0.334 4.294 3.960 0.000 0.000 0.106 33 G HA3 0.334 4.294 3.960 0.000 0.000 0.106 33 G C 0.453 175.354 174.900 0.001 0.000 2.445 33 G CA 0.232 45.332 45.100 0.000 0.000 1.363 33 G HN 1.215 nan 8.290 nan 0.000 0.412 34 A N 1.040 123.861 122.820 0.001 0.000 2.632 34 A HA 0.381 4.701 4.320 0.000 0.000 0.229 34 A C 1.456 179.041 177.584 0.002 0.000 1.047 34 A CA 1.922 53.959 52.037 0.001 0.000 0.754 34 A CB -0.002 18.999 19.000 0.002 0.000 0.969 34 A HN 1.388 nan 8.150 nan 0.000 0.509 35 Q N 0.990 120.791 119.800 0.002 0.000 2.376 35 Q HA 0.397 4.737 4.340 0.000 0.000 0.206 35 Q C -0.080 175.921 176.000 0.003 0.000 0.921 35 Q CA 0.402 56.206 55.803 0.002 0.000 0.911 35 Q CB -0.165 28.575 28.738 0.002 0.000 1.032 35 Q HN 1.047 nan 8.270 nan 0.000 0.510 36 V N 1.392 121.307 119.914 0.003 0.000 3.478 36 V HA -0.198 3.922 4.120 0.000 0.000 0.498 36 V C 0.092 176.188 176.094 0.005 0.000 0.682 36 V CA 0.719 63.022 62.300 0.004 0.000 2.047 36 V CB -0.545 31.280 31.823 0.004 0.000 2.481 36 V HN 0.551 nan 8.190 nan 0.000 0.507 37 R N 3.101 123.604 120.500 0.006 0.000 2.547 37 R HA 0.468 4.808 4.340 0.000 0.000 0.258 37 R C 0.850 177.155 176.300 0.008 0.000 1.115 37 R CA 1.166 57.270 56.100 0.006 0.000 1.152 37 R CB -0.220 30.084 30.300 0.007 0.000 1.221 37 R HN 2.341 nan 8.270 nan 0.000 0.539 38 G N 1.381 110.185 108.800 0.007 0.000 2.915 38 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 38 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 38 G C -2.496 172.410 174.900 0.011 0.000 1.414 38 G CA -0.511 44.594 45.100 0.008 0.000 1.053 38 G HN 0.240 nan 8.290 nan 0.000 0.598 39 P HA 0.325 nan 4.420 nan 0.000 0.275 39 P C 0.276 177.587 177.300 0.019 0.000 1.276 39 P CA 0.051 63.160 63.100 0.015 0.000 0.782 39 P CB 0.296 32.005 31.700 0.014 0.000 0.851 40 I N 7.084 127.667 120.570 0.021 0.000 2.396 40 I HA 0.219 4.389 4.170 0.000 0.000 0.292 40 I C -0.866 175.271 176.117 0.032 0.000 0.999 40 I CA -2.530 58.784 61.300 0.023 0.000 1.310 40 I CB 1.688 39.701 38.000 0.021 0.000 1.404 40 I HN 0.175 nan 8.210 nan 0.000 0.496 41 P HA 0.030 nan 4.420 nan 0.000 0.215 41 P C -0.019 177.312 177.300 0.052 0.000 1.160 41 P CA 0.530 63.659 63.100 0.049 0.000 0.869 41 P CB 0.556 32.284 31.700 0.046 0.000 0.782 42 L N -1.612 119.634 121.223 0.039 0.000 0.586 42 L HA -0.106 4.234 4.340 0.000 0.000 0.356 42 L C -2.225 174.667 176.870 0.036 0.000 1.004 42 L CA -0.063 54.797 54.840 0.034 0.000 1.223 42 L CB -2.545 39.534 42.059 0.034 0.000 0.012 42 L HN 0.180 nan 8.230 nan 0.000 0.092 43 P HA 0.096 nan 4.420 nan 0.000 0.267 43 P C -0.633 176.675 177.300 0.014 0.000 1.200 43 P CA -0.013 63.096 63.100 0.016 0.000 0.772 43 P CB 0.392 32.095 31.700 0.005 0.000 0.855 44 T N 3.778 118.333 114.554 0.001 0.000 2.929 44 T HA 0.246 4.596 4.350 0.000 0.000 0.331 44 T C 0.499 175.160 174.700 -0.065 0.000 1.120 44 T CA -0.525 61.555 62.100 -0.034 0.000 0.973 44 T CB 0.043 68.879 68.868 -0.053 0.000 1.036 44 T HN 0.246 nan 8.240 nan 0.000 0.502 45 R N 3.281 123.748 120.500 -0.055 0.000 2.449 45 R HA 0.146 4.486 4.340 0.000 0.000 0.296 45 R C 0.426 176.668 176.300 -0.097 0.000 1.047 45 R CA 0.096 56.159 56.100 -0.062 0.000 1.018 45 R CB 0.440 30.714 30.300 -0.042 0.000 0.962 45 R HN 0.589 nan 8.270 nan 0.000 0.428 46 K N 1.811 122.151 120.400 -0.101 0.000 2.507 46 K HA 0.282 4.602 4.320 0.000 0.000 0.253 46 K C -0.949 175.572 176.600 -0.131 0.000 0.969 46 K CA -0.842 55.373 56.287 -0.120 0.000 0.908 46 K CB 1.671 34.107 32.500 -0.107 0.000 1.127 46 K HN 0.200 nan 8.250 nan 0.000 0.437 47 E N 2.940 123.052 120.200 -0.146 0.000 2.217 47 E HA 0.130 4.480 4.350 0.000 0.000 0.279 47 E C -0.608 175.793 176.600 -0.333 0.000 1.068 47 E CA -0.011 56.239 56.400 -0.250 0.000 0.882 47 E CB 0.673 30.251 29.700 -0.203 0.000 1.039 47 E HN 0.358 nan 8.360 nan 0.000 0.418 48 R N 2.478 122.722 120.500 -0.427 0.000 2.643 48 R HA 0.574 4.914 4.340 0.000 0.000 0.272 48 R C -0.634 175.291 176.300 -0.625 0.000 0.995 48 R CA -0.677 55.235 56.100 -0.314 0.000 1.032 48 R CB 1.049 31.253 30.300 -0.159 0.000 1.126 48 R HN 0.380 nan 8.270 nan 0.000 0.505 49 F N -0.556 119.401 119.950 0.013 0.000 2.557 49 F HA 0.284 4.811 4.527 0.000 0.000 0.316 49 F C -0.129 175.623 175.800 -0.079 0.000 1.141 49 F CA -0.678 57.322 58.000 0.001 0.000 0.922 49 F CB 2.498 41.541 39.000 0.071 0.000 1.194 49 F HN 0.252 nan 8.300 nan 0.000 0.443 50 T N 3.286 117.880 114.554 0.067 0.000 2.794 50 T HA 0.652 5.002 4.350 0.000 0.000 0.280 50 T C -1.204 173.478 174.700 -0.031 0.000 0.987 50 T CA -0.646 61.430 62.100 -0.040 0.000 0.993 50 T CB 1.612 70.454 68.868 -0.043 0.000 0.939 50 T HN 0.500 nan 8.240 nan 0.000 0.449 51 V N 4.959 124.806 119.914 -0.112 0.000 2.891 51 V HA 0.469 4.589 4.120 0.000 0.000 0.304 51 V C -1.405 174.636 176.094 -0.087 0.000 1.171 51 V CA -1.148 61.109 62.300 -0.073 0.000 0.943 51 V CB 1.580 33.375 31.823 -0.046 0.000 1.037 51 V HN 0.767 nan 8.190 nan 0.000 0.427 52 L N 6.415 127.611 121.223 -0.045 0.000 2.540 52 L HA 0.200 4.540 4.340 0.000 0.000 0.276 52 L C 1.344 178.197 176.870 -0.029 0.000 1.212 52 L CA 1.113 55.930 54.840 -0.038 0.000 0.893 52 L CB 0.230 42.275 42.059 -0.024 0.000 1.138 52 L HN 0.777 nan 8.230 nan 0.000 0.491 53 I N 0.677 121.229 120.570 -0.030 0.000 2.400 53 I HA -0.053 4.117 4.170 0.000 0.000 0.248 53 I C 1.368 177.491 176.117 0.010 0.000 1.109 53 I CA 0.482 61.778 61.300 -0.007 0.000 1.425 53 I CB 0.383 38.377 38.000 -0.009 0.000 1.094 53 I HN 0.667 nan 8.210 nan 0.000 0.425 54 S N 2.366 118.068 115.700 0.004 0.000 2.545 54 S HA 0.336 4.806 4.470 0.000 0.000 0.275 54 S C -2.241 172.373 174.600 0.024 0.000 1.299 54 S CA -1.445 56.764 58.200 0.014 0.000 1.048 54 S CB 0.644 63.848 63.200 0.007 0.000 0.938 54 S HN 0.164 nan 8.310 nan 0.000 0.496 55 P HA 0.231 nan 4.420 nan 0.000 0.281 55 P C -0.657 176.727 177.300 0.140 0.000 1.252 55 P CA 0.256 63.399 63.100 0.072 0.000 0.778 55 P CB 0.144 31.882 31.700 0.064 0.000 0.895 56 H N 1.287 120.358 119.070 0.002 0.000 4.119 56 H HA -0.178 4.378 4.556 0.000 0.000 0.268 56 H C -0.091 175.237 175.328 0.000 0.000 0.633 56 H CA 0.714 56.763 56.048 0.001 0.000 0.755 56 H CB -1.091 28.672 29.762 0.002 0.000 1.211 56 H HN 0.457 nan 8.280 nan 0.000 0.305 57 V N 4.042 123.596 119.914 -0.601 0.000 3.899 57 V HA -0.349 3.771 4.120 0.000 0.000 0.553 57 V C 0.525 176.507 176.094 -0.187 0.000 0.722 57 V CA 1.462 63.498 62.300 -0.440 0.000 2.125 57 V CB -0.243 31.253 31.823 -0.545 0.000 2.498 57 V HN 1.750 nan 8.190 nan 0.000 0.525 58 N N -0.131 118.491 118.700 -0.130 0.000 2.590 58 N HA -0.167 4.573 4.740 0.000 0.000 0.273 58 N C 0.597 176.071 175.510 -0.060 0.000 1.210 58 N CA 1.293 54.299 53.050 -0.073 0.000 0.676 58 N CB -0.574 37.882 38.487 -0.051 0.000 0.881 58 N HN 0.960 nan 8.380 nan 0.000 0.550 59 K N -0.833 119.533 120.400 -0.057 0.000 2.217 59 K HA -0.005 4.315 4.320 0.000 0.000 0.202 59 K C 0.842 177.419 176.600 -0.038 0.000 1.051 59 K CA 1.204 57.464 56.287 -0.045 0.000 0.952 59 K CB 0.153 32.629 32.500 -0.041 0.000 0.736 59 K HN 0.031 nan 8.250 nan 0.000 0.453 60 D N 1.133 121.511 120.400 -0.036 0.000 2.378 60 D HA 0.045 4.685 4.640 0.000 0.000 0.222 60 D C 1.472 177.753 176.300 -0.032 0.000 0.980 60 D CA 0.798 54.780 54.000 -0.031 0.000 0.907 60 D CB 0.075 40.859 40.800 -0.026 0.000 0.899 60 D HN 0.432 nan 8.370 nan 0.000 0.527 61 A N 0.778 123.578 122.820 -0.033 0.000 1.881 61 A HA -0.063 4.257 4.320 0.000 0.000 0.208 61 A C 0.843 178.402 177.584 -0.043 0.000 1.264 61 A CA 0.913 52.931 52.037 -0.032 0.000 0.629 61 A CB -0.018 18.965 19.000 -0.029 0.000 0.906 61 A HN 0.142 nan 8.150 nan 0.000 0.476 62 R N -1.342 119.127 120.500 -0.052 0.000 3.645 62 R HA -0.131 4.209 4.340 0.000 0.000 0.571 62 R C -1.137 175.096 176.300 -0.112 0.000 0.241 62 R CA 1.166 57.220 56.100 -0.077 0.000 1.765 62 R CB -1.370 28.889 30.300 -0.068 0.000 0.977 62 R HN 0.829 nan 8.270 nan 0.000 0.578 63 D N 0.182 120.468 120.400 -0.189 0.000 2.745 63 D HA 0.155 4.795 4.640 0.000 0.000 0.221 63 D C -1.113 174.931 176.300 -0.425 0.000 1.237 63 D CA -0.423 53.398 54.000 -0.298 0.000 0.781 63 D CB 1.093 41.655 40.800 -0.397 0.000 1.575 63 D HN 0.261 nan 8.370 nan 0.000 0.482 64 Q N 2.554 122.170 119.800 -0.307 0.000 2.290 64 Q HA 0.418 4.758 4.340 0.000 0.000 0.259 64 Q C -0.712 175.254 176.000 -0.056 0.000 0.941 64 Q CA -0.388 55.306 55.803 -0.183 0.000 0.912 64 Q CB 1.927 30.632 28.738 -0.055 0.000 1.244 64 Q HN 0.480 nan 8.270 nan 0.000 0.441 65 Y N 0.330 120.685 120.300 0.093 0.000 2.602 65 Y HA 0.471 5.021 4.550 0.000 0.000 0.342 65 Y C 0.242 176.229 175.900 0.144 0.000 1.029 65 Y CA -1.080 57.087 58.100 0.110 0.000 1.080 65 Y CB 2.591 41.125 38.460 0.123 0.000 1.284 65 Y HN 0.620 nan 8.280 nan 0.000 0.485 66 E N 0.745 121.115 120.200 0.284 0.000 2.390 66 E HA 0.555 4.905 4.350 0.000 0.000 0.280 66 E C -2.138 174.500 176.600 0.064 0.000 0.992 66 E CA -0.837 55.657 56.400 0.157 0.000 0.790 66 E CB 2.325 32.058 29.700 0.056 0.000 1.248 66 E HN 0.605 nan 8.360 nan 0.000 0.447 67 I N 2.228 122.792 120.570 -0.010 0.000 2.521 67 I HA 0.319 4.489 4.170 0.000 0.000 0.277 67 I C -0.419 175.545 176.117 -0.255 0.000 1.054 67 I CA -0.722 60.461 61.300 -0.194 0.000 1.117 67 I CB 1.357 39.195 38.000 -0.269 0.000 1.217 67 I HN 0.347 nan 8.210 nan 0.000 0.469 68 R N 4.020 124.377 120.500 -0.238 0.000 2.288 68 R HA 0.267 4.607 4.340 0.000 0.000 0.330 68 R C -0.358 175.703 176.300 -0.399 0.000 1.069 68 R CA -0.070 55.841 56.100 -0.315 0.000 0.941 68 R CB 0.285 30.404 30.300 -0.301 0.000 0.998 68 R HN 0.393 nan 8.270 nan 0.000 0.452 69 T N 4.430 118.807 114.554 -0.295 0.000 3.145 69 T HA 0.157 4.508 4.350 0.000 0.000 0.348 69 T C 0.155 174.802 174.700 -0.088 0.000 1.299 69 T CA -0.633 61.428 62.100 -0.066 0.000 1.037 69 T CB -0.120 68.778 68.868 0.049 0.000 1.122 69 T HN 0.408 nan 8.240 nan 0.000 0.600 70 H N 2.710 121.859 119.070 0.133 0.000 2.730 70 H HA 0.569 5.125 4.556 0.000 0.000 0.376 70 H C 0.443 175.826 175.328 0.092 0.000 1.299 70 H CA -0.320 55.788 56.048 0.101 0.000 1.447 70 H CB 0.823 30.655 29.762 0.118 0.000 1.493 70 H HN 0.519 nan 8.280 nan 0.000 0.619 71 L N -1.547 119.795 121.223 0.198 0.000 2.671 71 L HA 0.695 5.035 4.340 0.000 0.000 0.259 71 L C -1.378 175.548 176.870 0.094 0.000 1.021 71 L CA -1.261 53.652 54.840 0.122 0.000 0.871 71 L CB 2.521 44.630 42.059 0.084 0.000 1.472 71 L HN 0.338 nan 8.230 nan 0.000 0.410 72 R N 1.621 122.161 120.500 0.066 0.000 2.725 72 R HA 0.504 4.844 4.340 0.000 0.000 0.277 72 R C -0.263 176.059 176.300 0.036 0.000 0.987 72 R CA -0.753 55.376 56.100 0.049 0.000 0.901 72 R CB 2.326 32.650 30.300 0.041 0.000 1.207 72 R HN 0.768 nan 8.270 nan 0.000 0.463 73 L N 1.319 122.560 121.223 0.029 0.000 2.265 73 L HA 0.069 4.409 4.340 0.000 0.000 0.195 73 L C 1.124 178.005 176.870 0.018 0.000 1.083 73 L CA 1.382 56.236 54.840 0.023 0.000 0.798 73 L CB -0.332 41.740 42.059 0.021 0.000 0.989 73 L HN 0.538 nan 8.230 nan 0.000 0.472 74 V N -0.426 119.498 119.914 0.016 0.000 0.672 74 V HA -0.383 3.737 4.120 0.000 0.000 0.092 74 V C 0.472 176.572 176.094 0.010 0.000 1.066 74 V CA 1.673 63.980 62.300 0.012 0.000 3.159 74 V CB -1.312 30.517 31.823 0.011 0.000 0.346 74 V HN 0.759 nan 8.190 nan 0.000 0.322 75 D N 1.173 121.578 120.400 0.009 0.000 4.028 75 D HA -0.160 4.480 4.640 0.000 0.000 0.233 75 D C -0.449 175.855 176.300 0.006 0.000 1.080 75 D CA 1.023 55.028 54.000 0.008 0.000 1.181 75 D CB -0.460 40.346 40.800 0.009 0.000 0.815 75 D HN 1.113 nan 8.370 nan 0.000 0.401 76 I N -0.151 120.422 120.570 0.005 0.000 2.588 76 I HA 0.331 4.501 4.170 0.000 0.000 0.283 76 I C 0.683 176.803 176.117 0.004 0.000 1.119 76 I CA -0.568 60.734 61.300 0.004 0.000 1.419 76 I CB 0.731 38.733 38.000 0.003 0.000 1.394 76 I HN 0.008 nan 8.210 nan 0.000 0.562 77 V N 3.890 123.806 119.914 0.004 0.000 2.837 77 V HA 0.348 4.468 4.120 0.000 0.000 0.310 77 V C 0.005 176.101 176.094 0.003 0.000 1.059 77 V CA -0.891 61.411 62.300 0.003 0.000 1.004 77 V CB 0.658 32.483 31.823 0.003 0.000 1.045 77 V HN 0.956 nan 8.190 nan 0.000 0.465 78 E N 0.978 121.179 120.200 0.002 0.000 2.560 78 E HA -0.150 4.200 4.350 0.000 0.000 0.158 78 E C -2.371 174.230 176.600 0.002 0.000 1.709 78 E CA 0.120 56.521 56.400 0.002 0.000 0.653 78 E CB -1.439 28.262 29.700 0.002 0.000 1.090 78 E HN 0.630 nan 8.360 nan 0.000 0.355 79 P HA 0.036 nan 4.420 nan 0.000 0.271 79 P C -0.350 176.951 177.300 0.001 0.000 1.233 79 P CA -0.078 63.023 63.100 0.001 0.000 0.789 79 P CB 0.938 32.639 31.700 0.002 0.000 0.951 80 T N 0.972 115.526 114.554 0.001 0.000 2.928 80 T HA 0.078 4.428 4.350 0.000 0.000 0.296 80 T C 0.932 175.632 174.700 0.000 0.000 1.000 80 T CA -0.407 61.694 62.100 0.000 0.000 0.989 80 T CB 1.747 70.615 68.868 0.000 0.000 1.005 80 T HN 0.448 nan 8.240 nan 0.000 0.442 81 E N 3.149 123.349 120.200 0.000 0.000 2.113 81 E HA -0.293 4.057 4.350 0.000 0.000 0.210 81 E C 1.847 178.447 176.600 -0.000 0.000 1.040 81 E CA 2.162 58.562 56.400 -0.000 0.000 0.847 81 E CB 0.060 29.760 29.700 -0.000 0.000 0.755 81 E HN 0.800 nan 8.360 nan 0.000 0.459 82 K N -0.777 119.623 120.400 -0.000 0.000 1.991 82 K HA -0.040 4.280 4.320 0.000 0.000 0.207 82 K C 2.312 178.912 176.600 -0.001 0.000 1.045 82 K CA 1.751 58.037 56.287 -0.001 0.000 0.937 82 K CB -0.841 31.659 32.500 -0.001 0.000 0.720 82 K HN -0.070 nan 8.250 nan 0.000 0.438 83 T N 1.967 116.520 114.554 -0.001 0.000 2.624 83 T HA -0.154 4.196 4.350 0.000 0.000 0.268 83 T C 2.124 176.823 174.700 -0.001 0.000 1.041 83 T CA 1.959 64.058 62.100 -0.001 0.000 1.159 83 T CB -0.559 68.309 68.868 -0.000 0.000 0.863 83 T HN 0.079 nan 8.240 nan 0.000 0.434 84 V N 1.929 121.843 119.914 -0.000 0.000 2.453 84 V HA -0.182 3.938 4.120 0.000 0.000 0.252 84 V C 2.056 178.150 176.094 -0.001 0.000 1.068 84 V CA 1.771 64.071 62.300 -0.000 0.000 1.070 84 V CB -0.454 31.369 31.823 0.000 0.000 0.664 84 V HN 0.528 nan 8.190 nan 0.000 0.461 85 D N -0.565 119.835 120.400 -0.001 0.000 2.350 85 D HA 0.178 4.818 4.640 0.000 0.000 0.213 85 D C 2.021 178.320 176.300 -0.002 0.000 1.031 85 D CA 0.911 54.910 54.000 -0.002 0.000 0.861 85 D CB 0.499 41.298 40.800 -0.001 0.000 0.926 85 D HN 0.458 nan 8.370 nan 0.000 0.520 86 A N 0.778 123.596 122.820 -0.002 0.000 2.066 86 A HA -0.080 4.240 4.320 0.000 0.000 0.218 86 A C 1.817 179.399 177.584 -0.003 0.000 1.157 86 A CA 0.614 52.650 52.037 -0.002 0.000 0.670 86 A CB -0.164 18.835 19.000 -0.002 0.000 0.804 86 A HN 0.113 nan 8.150 nan 0.000 0.453 87 L N -1.409 119.812 121.223 -0.003 0.000 2.552 87 L HA 0.065 4.405 4.340 0.000 0.000 0.227 87 L C 1.862 178.730 176.870 -0.004 0.000 1.146 87 L CA 0.921 55.759 54.840 -0.004 0.000 0.858 87 L CB -1.522 40.535 42.059 -0.003 0.000 0.969 87 L HN 0.288 nan 8.230 nan 0.000 0.451 88 M N -0.673 118.925 119.600 -0.004 0.000 2.394 88 M HA -0.085 4.395 4.480 0.000 0.000 0.264 88 M C 2.170 178.467 176.300 -0.005 0.000 1.073 88 M CA 1.312 56.610 55.300 -0.004 0.000 1.111 88 M CB -0.458 32.140 32.600 -0.003 0.000 1.401 88 M HN 0.025 nan 8.290 nan 0.000 0.448 89 R N -0.668 119.829 120.500 -0.005 0.000 2.087 89 R HA 0.233 4.573 4.340 0.000 0.000 0.216 89 R C 0.055 176.351 176.300 -0.007 0.000 1.114 89 R CA 0.341 56.438 56.100 -0.005 0.000 1.002 89 R CB -0.319 29.978 30.300 -0.005 0.000 0.903 89 R HN 0.186 nan 8.270 nan 0.000 0.445 90 L N 2.803 124.022 121.223 -0.007 0.000 2.312 90 L HA 0.257 4.597 4.340 0.000 0.000 0.287 90 L C -1.663 175.202 176.870 -0.009 0.000 1.091 90 L CA -0.074 54.762 54.840 -0.008 0.000 0.846 90 L CB 0.261 42.316 42.059 -0.007 0.000 1.219 90 L HN 0.284 nan 8.230 nan 0.000 0.439 91 D N 5.721 126.115 120.400 -0.010 0.000 2.300 91 D HA 0.365 5.005 4.640 0.000 0.000 0.218 91 D C -0.682 175.609 176.300 -0.014 0.000 1.326 91 D CA -0.602 53.391 54.000 -0.012 0.000 0.942 91 D CB 0.103 40.897 40.800 -0.010 0.000 1.495 91 D HN 0.278 nan 8.370 nan 0.000 0.545 92 L N -1.852 119.361 121.223 -0.017 0.000 3.266 92 L HA 0.964 5.304 4.340 0.000 0.000 0.226 92 L C -0.130 176.725 176.870 -0.025 0.000 1.816 92 L CA -0.751 54.077 54.840 -0.020 0.000 1.794 92 L CB -0.688 41.360 42.059 -0.018 0.000 1.852 92 L HN 0.878 nan 8.230 nan 0.000 0.539 93 A N 0.378 123.182 122.820 -0.027 0.000 1.936 93 A HA 0.046 4.366 4.320 0.000 0.000 0.254 93 A C 1.371 178.930 177.584 -0.042 0.000 1.352 93 A CA 1.053 53.071 52.037 -0.033 0.000 0.724 93 A CB -1.702 17.279 19.000 -0.032 0.000 1.196 93 A HN 1.701 nan 8.150 nan 0.000 0.283 94 A N 1.623 124.416 122.820 -0.044 0.000 2.024 94 A HA 0.182 4.502 4.320 0.000 0.000 0.220 94 A C 2.509 180.043 177.584 -0.084 0.000 1.164 94 A CA 2.284 54.287 52.037 -0.056 0.000 0.643 94 A CB -0.767 18.204 19.000 -0.047 0.000 0.806 94 A HN 2.219 nan 8.150 nan 0.000 0.451 95 G N -0.418 108.333 108.800 -0.082 0.000 2.432 95 G HA2 0.125 4.085 3.960 0.000 0.000 0.219 95 G HA3 0.125 4.085 3.960 0.000 0.000 0.219 95 G C 0.924 175.733 174.900 -0.151 0.000 1.135 95 G CA 1.247 46.276 45.100 -0.117 0.000 0.767 95 G HN 0.985 nan 8.290 nan 0.000 0.550 96 V N -1.519 118.338 119.914 -0.096 0.000 3.336 96 V HA 0.704 4.824 4.120 0.000 0.000 0.314 96 V C -0.795 175.253 176.094 -0.076 0.000 1.088 96 V CA -0.709 61.545 62.300 -0.077 0.000 1.033 96 V CB 1.937 33.739 31.823 -0.035 0.000 1.181 96 V HN 0.299 nan 8.190 nan 0.000 0.449 97 D N 0.212 120.582 120.400 -0.050 0.000 2.753 97 D HA 0.494 5.134 4.640 0.000 0.000 0.224 97 D C -0.891 175.401 176.300 -0.014 0.000 1.213 97 D CA -0.348 53.629 54.000 -0.038 0.000 0.833 97 D CB 2.044 42.818 40.800 -0.044 0.000 1.607 97 D HN 1.014 nan 8.370 nan 0.000 0.463 98 V N -0.768 119.139 119.914 -0.011 0.000 2.513 98 V HA 0.562 4.682 4.120 0.000 0.000 0.299 98 V C 0.047 176.142 176.094 0.001 0.000 1.035 98 V CA -0.620 61.678 62.300 -0.003 0.000 0.889 98 V CB 1.525 33.346 31.823 -0.004 0.000 0.988 98 V HN 0.637 nan 8.190 nan 0.000 0.440 99 Q N 3.424 123.227 119.800 0.006 0.000 2.141 99 Q HA 0.427 4.767 4.340 0.000 0.000 0.248 99 Q C 0.282 176.287 176.000 0.008 0.000 0.834 99 Q CA -0.409 55.399 55.803 0.008 0.000 1.096 99 Q CB 0.951 29.697 28.738 0.013 0.000 1.189 99 Q HN 0.975 nan 8.270 nan 0.000 0.471 100 I N -0.383 120.190 120.570 0.006 0.000 3.197 100 I HA -0.081 4.089 4.170 0.000 0.000 0.293 100 I C -0.134 175.986 176.117 0.005 0.000 1.227 100 I CA 0.520 61.823 61.300 0.005 0.000 1.369 100 I CB -0.173 37.829 38.000 0.003 0.000 1.441 100 I HN -0.097 nan 8.210 nan 0.000 0.539 101 S N 6.025 121.729 115.700 0.006 0.000 2.739 101 S HA 0.660 5.130 4.470 0.000 0.000 0.306 101 S C 0.271 174.875 174.600 0.005 0.000 1.115 101 S CA -0.909 57.295 58.200 0.006 0.000 0.985 101 S CB 1.727 64.931 63.200 0.007 0.000 1.133 101 S HN 0.523 nan 8.310 nan 0.000 0.541 102 L N 0.000 121.226 121.223 0.005 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.843 54.840 0.004 0.000 0.813 102 L CB 0.000 42.061 42.059 0.004 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502