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 3i1z_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 2.124 122.693 120.570 -0.000 0.000 2.472 6 I HA 0.494 4.664 4.170 0.000 0.000 0.290 6 I C -0.163 175.954 176.117 -0.000 0.000 1.016 6 I CA -0.481 60.818 61.300 -0.001 0.000 1.348 6 I CB 1.503 39.503 38.000 -0.001 0.000 1.417 6 I HN 0.300 nan 8.210 nan 0.000 0.521 7 R N 6.335 126.834 120.500 -0.001 0.000 2.518 7 R HA 0.562 4.902 4.340 0.000 0.000 0.287 7 R C -1.800 174.500 176.300 -0.001 0.000 1.135 7 R CA -0.344 55.755 56.100 -0.000 0.000 0.967 7 R CB 1.133 31.433 30.300 0.000 0.000 1.212 7 R HN 0.651 nan 8.270 nan 0.000 0.422 8 I N 3.466 124.035 120.570 -0.001 0.000 2.412 8 I HA 0.495 4.665 4.170 0.000 0.000 0.296 8 I C 0.093 176.209 176.117 -0.002 0.000 0.987 8 I CA -0.978 60.320 61.300 -0.003 0.000 1.180 8 I CB 1.963 39.961 38.000 -0.003 0.000 1.340 8 I HN 0.432 nan 8.210 nan 0.000 0.455 9 R N 5.252 125.750 120.500 -0.004 0.000 2.275 9 R HA 0.540 4.880 4.340 0.000 0.000 0.326 9 R C -1.463 174.831 176.300 -0.009 0.000 0.973 9 R CA -0.891 55.206 56.100 -0.005 0.000 0.854 9 R CB 1.325 31.622 30.300 -0.005 0.000 1.156 9 R HN 0.396 nan 8.270 nan 0.000 0.487 10 L N 4.713 125.933 121.223 -0.006 0.000 2.272 10 L HA 0.406 4.746 4.340 0.000 0.000 0.289 10 L C -0.289 176.576 176.870 -0.009 0.000 1.032 10 L CA -0.120 54.714 54.840 -0.011 0.000 0.810 10 L CB 1.246 43.303 42.059 -0.004 0.000 1.205 10 L HN 0.471 nan 8.230 nan 0.000 0.422 11 K N 3.031 123.409 120.400 -0.036 0.000 2.482 11 K HA 1.006 5.326 4.320 0.000 0.000 0.251 11 K C -1.315 175.206 176.600 -0.132 0.000 0.936 11 K CA -0.745 55.511 56.287 -0.052 0.000 0.791 11 K CB 2.581 35.044 32.500 -0.063 0.000 1.213 11 K HN 0.526 nan 8.250 nan 0.000 0.428 12 A N 2.175 124.919 122.820 -0.127 0.000 2.534 12 A HA 0.623 4.943 4.320 0.000 0.000 0.300 12 A C -0.875 176.592 177.584 -0.195 0.000 1.223 12 A CA -1.020 50.860 52.037 -0.262 0.000 0.666 12 A CB 0.238 19.182 19.000 -0.094 0.000 1.316 12 A HN 0.708 nan 8.150 nan 0.000 0.468 13 F N -0.294 119.703 119.950 0.078 0.000 2.717 13 F HA 0.166 4.693 4.527 0.000 0.000 0.295 13 F C -0.127 175.829 175.800 0.260 0.000 1.117 13 F CA -0.034 58.003 58.000 0.061 0.000 1.361 13 F CB 0.581 39.602 39.000 0.034 0.000 1.112 13 F HN 0.394 nan 8.300 nan 0.000 0.594 14 D N 0.076 120.691 120.400 0.359 0.000 2.443 14 D HA 0.040 4.680 4.640 0.000 0.000 0.221 14 D C 1.226 177.572 176.300 0.076 0.000 1.097 14 D CA -0.112 54.012 54.000 0.206 0.000 0.865 14 D CB 0.282 41.119 40.800 0.062 0.000 1.034 14 D HN 0.228 nan 8.370 nan 0.000 0.511 15 H N 3.773 122.761 119.070 -0.137 0.000 2.321 15 H HA -0.161 4.395 4.556 0.000 0.000 0.300 15 H C 1.286 176.504 175.328 -0.183 0.000 1.087 15 H CA 1.133 56.875 56.048 -0.509 0.000 1.319 15 H CB 0.062 29.319 29.762 -0.843 0.000 1.379 15 H HN 0.375 nan 8.280 nan 0.000 0.501 16 R N 0.753 120.641 120.500 -1.021 0.000 2.323 16 R HA 0.150 4.490 4.340 0.000 0.000 0.198 16 R C 1.758 177.912 176.300 -0.242 0.000 0.988 16 R CA 0.791 56.571 56.100 -0.533 0.000 1.041 16 R CB -0.150 29.809 30.300 -0.567 0.000 0.926 16 R HN 0.430 nan 8.270 nan 0.000 0.476 17 L N -0.531 120.582 121.223 -0.183 0.000 2.920 17 L HA 0.344 4.684 4.340 0.000 0.000 0.257 17 L C 1.537 178.381 176.870 -0.043 0.000 1.150 17 L CA -0.046 54.743 54.840 -0.084 0.000 0.959 17 L CB 0.384 42.410 42.059 -0.055 0.000 1.321 17 L HN 0.205 nan 8.230 nan 0.000 0.555 18 I N 0.117 120.666 120.570 -0.035 0.000 2.867 18 I HA -0.106 4.064 4.170 0.000 0.000 0.265 18 I C 1.723 177.837 176.117 -0.006 0.000 1.162 18 I CA 1.139 62.439 61.300 -0.000 0.000 1.471 18 I CB 0.180 38.209 38.000 0.048 0.000 1.123 18 I HN 0.409 nan 8.210 nan 0.000 0.440 19 D N -0.410 119.980 120.400 -0.016 0.000 2.333 19 D HA -0.158 4.482 4.640 0.000 0.000 0.208 19 D C 1.572 177.864 176.300 -0.013 0.000 0.984 19 D CA 0.476 54.471 54.000 -0.008 0.000 0.873 19 D CB -0.232 40.567 40.800 -0.002 0.000 0.935 19 D HN 0.293 nan 8.370 nan 0.000 0.521 20 Q N -0.004 119.782 119.800 -0.024 0.000 2.444 20 Q HA 0.213 4.553 4.340 0.000 0.000 0.206 20 Q C 1.046 177.035 176.000 -0.017 0.000 0.948 20 Q CA 0.561 56.350 55.803 -0.022 0.000 0.946 20 Q CB 0.669 29.388 28.738 -0.032 0.000 1.027 20 Q HN 0.490 nan 8.270 nan 0.000 0.513 21 A N -1.035 121.776 122.820 -0.015 0.000 2.508 21 A HA 0.192 4.512 4.320 0.000 0.000 0.257 21 A C 1.545 179.125 177.584 -0.008 0.000 1.226 21 A CA 0.057 52.087 52.037 -0.012 0.000 0.947 21 A CB 0.492 19.484 19.000 -0.013 0.000 1.079 21 A HN 0.106 nan 8.150 nan 0.000 0.531 22 T N -0.946 113.604 114.554 -0.006 0.000 3.071 22 T HA 0.238 4.588 4.350 0.000 0.000 0.239 22 T C 2.003 176.701 174.700 -0.003 0.000 0.997 22 T CA 0.908 63.006 62.100 -0.003 0.000 1.134 22 T CB -0.004 68.865 68.868 0.001 0.000 0.928 22 T HN 0.447 nan 8.240 nan 0.000 0.453 23 A N 1.211 124.028 122.820 -0.004 0.000 2.248 23 A HA 0.015 4.335 4.320 0.000 0.000 0.210 23 A C 1.825 179.407 177.584 -0.004 0.000 1.174 23 A CA 0.995 53.030 52.037 -0.004 0.000 0.750 23 A CB -0.434 18.563 19.000 -0.004 0.000 0.780 23 A HN 0.528 nan 8.150 nan 0.000 0.478 24 E N -0.750 119.447 120.200 -0.005 0.000 2.340 24 E HA 0.067 4.417 4.350 0.000 0.000 0.194 24 E C 1.435 178.032 176.600 -0.004 0.000 0.996 24 E CA 0.332 56.729 56.400 -0.005 0.000 0.869 24 E CB 0.024 29.720 29.700 -0.007 0.000 0.835 24 E HN 0.743 nan 8.360 nan 0.000 0.493 25 I N 0.341 120.909 120.570 -0.004 0.000 2.339 25 I HA -0.159 4.011 4.170 0.000 0.000 0.245 25 I C 2.240 178.356 176.117 -0.002 0.000 1.096 25 I CA 0.500 61.798 61.300 -0.003 0.000 1.408 25 I CB -0.101 37.897 38.000 -0.003 0.000 1.092 25 I HN -0.068 nan 8.210 nan 0.000 0.423 26 V N 0.954 120.867 119.914 -0.002 0.000 2.343 26 V HA -0.284 3.836 4.120 0.000 0.000 0.247 26 V C 2.448 178.541 176.094 -0.001 0.000 1.051 26 V CA 2.114 64.413 62.300 -0.001 0.000 1.036 26 V CB -0.728 31.095 31.823 -0.001 0.000 0.654 26 V HN 0.486 nan 8.190 nan 0.000 0.451 27 E N 0.092 120.291 120.200 -0.002 0.000 2.208 27 E HA -0.146 4.204 4.350 0.000 0.000 0.193 27 E C 1.523 178.122 176.600 -0.002 0.000 0.988 27 E CA 1.211 57.610 56.400 -0.002 0.000 0.828 27 E CB 0.039 29.738 29.700 -0.002 0.000 0.763 27 E HN 0.570 nan 8.360 nan 0.000 0.478 28 T N 0.099 114.652 114.554 -0.002 0.000 3.324 28 T HA 0.279 4.629 4.350 0.000 0.000 0.250 28 T C 0.437 175.136 174.700 -0.002 0.000 1.059 28 T CA 0.413 62.512 62.100 -0.002 0.000 0.951 28 T CB 0.504 69.371 68.868 -0.003 0.000 1.030 28 T HN 0.238 nan 8.240 nan 0.000 0.576 29 A N 1.895 124.714 122.820 -0.002 0.000 1.773 29 A HA 0.216 4.536 4.320 0.000 0.000 0.210 29 A C 1.422 179.005 177.584 -0.001 0.000 1.775 29 A CA -0.390 51.646 52.037 -0.001 0.000 1.157 29 A CB 0.186 19.186 19.000 -0.001 0.000 1.119 29 A HN 0.415 nan 8.150 nan 0.000 0.501 30 K N 0.267 120.666 120.400 -0.001 0.000 2.836 30 K HA 0.207 4.527 4.320 0.000 0.000 0.236 30 K C 0.959 177.559 176.600 -0.001 0.000 1.015 30 K CA 0.332 56.619 56.287 -0.001 0.000 1.194 30 K CB 0.250 32.750 32.500 -0.001 0.000 1.002 30 K HN 0.426 nan 8.250 nan 0.000 0.479 31 R N -0.132 120.367 120.500 -0.001 0.000 2.977 31 R HA -0.033 4.307 4.340 0.000 0.000 0.161 31 R C 1.832 178.131 176.300 -0.001 0.000 0.805 31 R CA 0.871 56.971 56.100 -0.001 0.000 1.044 31 R CB -0.017 30.282 30.300 -0.001 0.000 1.433 31 R HN 0.232 nan 8.270 nan 0.000 0.570 32 T N -0.519 114.034 114.554 -0.001 0.000 2.815 32 T HA 0.210 4.560 4.350 0.000 0.000 0.244 32 T C 1.301 176.000 174.700 -0.001 0.000 1.040 32 T CA 0.986 63.086 62.100 -0.001 0.000 1.176 32 T CB -0.556 68.311 68.868 -0.001 0.000 0.880 32 T HN 0.330 nan 8.240 nan 0.000 0.414 33 G N 1.419 110.218 108.800 -0.001 0.000 2.522 33 G HA2 0.510 4.470 3.960 0.000 0.000 0.223 33 G HA3 0.510 4.470 3.960 0.000 0.000 0.223 33 G C 0.029 174.928 174.900 -0.001 0.000 1.565 33 G CA 0.187 45.286 45.100 -0.001 0.000 1.053 33 G HN 1.125 nan 8.290 nan 0.000 0.547 34 A N -4.225 118.595 122.820 -0.001 0.000 2.540 34 A HA 0.619 4.939 4.320 0.000 0.000 0.291 34 A C 0.165 177.749 177.584 -0.000 0.000 1.083 34 A CA 0.893 52.929 52.037 -0.000 0.000 0.650 34 A CB 0.693 19.693 19.000 -0.000 0.000 1.292 34 A HN 1.299 nan 8.150 nan 0.000 0.435 35 Q N -1.541 118.259 119.800 -0.000 0.000 1.762 35 Q HA -0.222 4.118 4.340 0.000 0.000 0.304 35 Q C 0.018 176.018 176.000 0.000 0.000 1.807 35 Q CA 3.079 58.882 55.803 0.000 0.000 0.912 35 Q CB -1.784 26.954 28.738 0.000 0.000 2.070 35 Q HN 2.525 nan 8.270 nan 0.000 0.616 36 V N 0.072 119.986 119.914 0.000 0.000 3.493 36 V HA -0.216 3.904 4.120 0.000 0.000 0.498 36 V C 0.202 176.296 176.094 0.001 0.000 0.682 36 V CA 1.176 63.476 62.300 0.000 0.000 2.046 36 V CB -0.423 31.401 31.823 0.000 0.000 2.479 36 V HN 0.568 nan 8.190 nan 0.000 0.507 37 R N 3.471 123.972 120.500 0.001 0.000 3.081 37 R HA 0.407 4.747 4.340 0.000 0.000 0.280 37 R C 1.170 177.471 176.300 0.002 0.000 1.372 37 R CA 0.794 56.895 56.100 0.002 0.000 1.242 37 R CB 0.222 30.523 30.300 0.002 0.000 1.316 37 R HN 1.673 nan 8.270 nan 0.000 0.585 38 G N 2.623 111.424 108.800 0.002 0.000 2.682 38 G HA2 -0.263 3.697 3.960 0.000 0.000 0.256 38 G HA3 -0.263 3.697 3.960 0.000 0.000 0.256 38 G C -2.605 172.297 174.900 0.003 0.000 1.333 38 G CA -0.746 44.355 45.100 0.002 0.000 0.904 38 G HN 0.196 nan 8.290 nan 0.000 0.569 39 P HA 0.528 nan 4.420 nan 0.000 0.295 39 P C -0.258 177.046 177.300 0.007 0.000 1.397 39 P CA -0.499 62.604 63.100 0.006 0.000 0.903 39 P CB 0.510 32.213 31.700 0.005 0.000 1.028 40 I N 7.081 127.656 120.570 0.008 0.000 2.337 40 I HA 0.164 4.334 4.170 0.000 0.000 0.291 40 I C -0.810 175.316 176.117 0.014 0.000 1.046 40 I CA -2.296 59.009 61.300 0.009 0.000 1.324 40 I CB 1.229 39.234 38.000 0.008 0.000 1.409 40 I HN 0.166 nan 8.210 nan 0.000 0.494 41 P HA -0.146 nan 4.420 nan 0.000 0.208 41 P C 0.198 177.515 177.300 0.028 0.000 1.189 41 P CA 0.879 63.992 63.100 0.022 0.000 0.931 41 P CB 0.301 32.012 31.700 0.017 0.000 0.783 42 L N -3.323 117.914 121.223 0.023 0.000 0.586 42 L HA -0.077 4.263 4.340 0.000 0.000 0.356 42 L C -2.227 174.663 176.870 0.032 0.000 1.005 42 L CA -1.043 53.811 54.840 0.024 0.000 1.223 42 L CB -2.015 40.058 42.059 0.023 0.000 0.023 42 L HN 0.150 nan 8.230 nan 0.000 0.092 43 P HA 0.035 nan 4.420 nan 0.000 0.267 43 P C -0.289 177.036 177.300 0.042 0.000 1.195 43 P CA 0.150 63.267 63.100 0.029 0.000 0.773 43 P CB 0.325 32.036 31.700 0.018 0.000 0.837 44 T N 3.065 117.648 114.554 0.048 0.000 2.907 44 T HA 0.311 4.661 4.350 0.000 0.000 0.284 44 T C 0.386 175.098 174.700 0.020 0.000 1.004 44 T CA -0.577 61.558 62.100 0.059 0.000 1.063 44 T CB 0.621 69.553 68.868 0.107 0.000 0.992 44 T HN 0.190 nan 8.240 nan 0.000 0.483 45 R N 3.473 123.974 120.500 0.003 0.000 2.233 45 R HA 0.203 4.543 4.340 0.000 0.000 0.334 45 R C 0.043 176.327 176.300 -0.026 0.000 1.037 45 R CA -0.459 55.638 56.100 -0.005 0.000 0.920 45 R CB 0.617 30.924 30.300 0.011 0.000 1.137 45 R HN 0.634 nan 8.270 nan 0.000 0.492 46 K N 2.284 122.659 120.400 -0.042 0.000 2.404 46 K HA 0.330 4.650 4.320 0.000 0.000 0.257 46 K C -0.692 175.829 176.600 -0.132 0.000 1.026 46 K CA -0.427 55.812 56.287 -0.079 0.000 0.951 46 K CB 1.653 34.117 32.500 -0.060 0.000 1.203 46 K HN 0.293 nan 8.250 nan 0.000 0.446 47 E N 3.560 123.639 120.200 -0.202 0.000 2.115 47 E HA 0.199 4.549 4.350 0.000 0.000 0.282 47 E C -0.738 175.444 176.600 -0.697 0.000 0.987 47 E CA -0.898 55.302 56.400 -0.334 0.000 0.797 47 E CB 1.228 30.786 29.700 -0.237 0.000 1.086 47 E HN 0.306 nan 8.360 nan 0.000 0.397 48 R N 1.878 122.059 120.500 -0.531 0.000 2.490 48 R HA 0.399 4.739 4.340 0.000 0.000 0.278 48 R C -0.804 175.104 176.300 -0.652 0.000 1.069 48 R CA 0.091 55.873 56.100 -0.529 0.000 1.080 48 R CB 0.479 30.642 30.300 -0.229 0.000 1.030 48 R HN 0.382 nan 8.270 nan 0.000 0.491 49 F N 0.104 120.063 119.950 0.015 0.000 2.529 49 F HA 0.443 4.970 4.527 -0.000 0.000 0.320 49 F C 0.115 175.877 175.800 -0.063 0.000 1.118 49 F CA -0.974 57.032 58.000 0.009 0.000 0.915 49 F CB 2.230 41.274 39.000 0.073 0.000 1.161 49 F HN 0.406 nan 8.300 nan 0.000 0.445 50 T N 0.339 114.944 114.554 0.087 0.000 2.876 50 T HA 0.875 5.225 4.350 0.000 0.000 0.289 50 T C -0.844 173.843 174.700 -0.022 0.000 1.014 50 T CA -0.791 61.284 62.100 -0.041 0.000 0.986 50 T CB 1.679 70.514 68.868 -0.054 0.000 1.021 50 T HN 0.794 nan 8.240 nan 0.000 0.458 51 V N 0.216 120.086 119.914 -0.073 0.000 3.120 51 V HA 0.607 4.727 4.120 0.000 0.000 0.303 51 V C -0.575 175.491 176.094 -0.046 0.000 1.238 51 V CA -1.544 60.736 62.300 -0.034 0.000 1.008 51 V CB 1.417 33.243 31.823 0.005 0.000 1.064 51 V HN 1.057 nan 8.190 nan 0.000 0.434 52 L N 2.254 123.463 121.223 -0.023 0.000 2.453 52 L HA 0.347 4.687 4.340 0.000 0.000 0.272 52 L C 1.208 178.075 176.870 -0.006 0.000 1.182 52 L CA 0.236 55.064 54.840 -0.020 0.000 0.858 52 L CB 1.234 43.282 42.059 -0.018 0.000 1.120 52 L HN 0.836 nan 8.230 nan 0.000 0.474 53 I N 0.719 121.286 120.570 -0.005 0.000 3.854 53 I HA 0.035 4.205 4.170 0.000 0.000 0.312 53 I C 1.056 177.186 176.117 0.023 0.000 1.273 53 I CA 0.273 61.582 61.300 0.015 0.000 1.298 53 I CB 0.647 38.654 38.000 0.012 0.000 1.071 53 I HN 0.570 nan 8.210 nan 0.000 0.428 54 S N 2.092 117.802 115.700 0.017 0.000 2.513 54 S HA 0.345 4.815 4.470 0.000 0.000 0.276 54 S C -1.134 173.488 174.600 0.038 0.000 1.254 54 S CA -1.340 56.877 58.200 0.029 0.000 1.053 54 S CB 0.976 64.193 63.200 0.028 0.000 0.958 54 S HN 0.172 nan 8.310 nan 0.000 0.491 55 P HA 0.022 nan 4.420 nan 0.000 0.230 55 P C -0.254 177.122 177.300 0.126 0.000 1.158 55 P CA 0.893 64.036 63.100 0.072 0.000 0.769 55 P CB -0.106 31.635 31.700 0.068 0.000 0.807 56 H N -2.133 116.938 119.070 0.002 0.000 3.086 56 H HA 0.349 4.905 4.556 0.000 0.000 0.353 56 H C -0.106 175.222 175.328 0.000 0.000 1.134 56 H CA -0.420 55.629 56.048 0.001 0.000 1.248 56 H CB 1.337 31.100 29.762 0.001 0.000 1.878 56 H HN -0.170 nan 8.280 nan 0.000 0.527 57 V N 3.506 123.289 119.914 -0.218 0.000 1.992 57 V HA -0.392 3.728 4.120 0.000 0.000 0.260 57 V C -0.439 175.643 176.094 -0.021 0.000 1.190 57 V CA 1.659 63.907 62.300 -0.087 0.000 2.809 57 V CB -0.392 31.451 31.823 0.033 0.000 1.189 57 V HN 1.298 nan 8.190 nan 0.000 0.272 58 N N -0.746 117.952 118.700 -0.004 0.000 2.531 58 N HA -0.154 4.586 4.740 0.000 0.000 0.279 58 N C -0.079 175.424 175.510 -0.012 0.000 1.267 58 N CA 1.305 54.355 53.050 0.001 0.000 0.663 58 N CB -0.656 37.840 38.487 0.015 0.000 0.886 58 N HN 0.930 nan 8.380 nan 0.000 0.544 59 K N -1.133 119.257 120.400 -0.017 0.000 2.373 59 K HA 0.308 4.628 4.320 0.000 0.000 0.202 59 K C 0.357 176.945 176.600 -0.019 0.000 1.025 59 K CA 0.259 56.532 56.287 -0.022 0.000 1.115 59 K CB 0.503 32.987 32.500 -0.026 0.000 0.858 59 K HN 0.082 nan 8.250 nan 0.000 0.525 60 D N 0.652 121.043 120.400 -0.015 0.000 2.367 60 D HA 0.224 4.864 4.640 0.000 0.000 0.207 60 D C 1.391 177.681 176.300 -0.017 0.000 1.034 60 D CA 0.452 54.443 54.000 -0.015 0.000 0.861 60 D CB 0.476 41.270 40.800 -0.011 0.000 0.943 60 D HN 0.296 nan 8.370 nan 0.000 0.515 61 A N 0.918 123.729 122.820 -0.015 0.000 1.881 61 A HA 0.048 4.368 4.320 0.000 0.000 0.208 61 A C 0.649 178.217 177.584 -0.028 0.000 1.264 61 A CA 0.829 52.858 52.037 -0.015 0.000 0.629 61 A CB -0.304 18.692 19.000 -0.007 0.000 0.906 61 A HN 0.191 nan 8.150 nan 0.000 0.476 62 R N -2.221 118.258 120.500 -0.035 0.000 1.403 62 R HA -0.109 4.231 4.340 0.000 0.000 0.455 62 R C -1.706 174.539 176.300 -0.093 0.000 1.336 62 R CA 0.832 56.895 56.100 -0.062 0.000 1.354 62 R CB -0.659 29.604 30.300 -0.062 0.000 3.536 62 R HN 0.746 nan 8.270 nan 0.000 0.519 63 D N 0.970 121.266 120.400 -0.174 0.000 2.819 63 D HA 0.281 4.921 4.640 0.000 0.000 0.232 63 D C -1.300 174.690 176.300 -0.516 0.000 1.160 63 D CA -0.470 53.355 54.000 -0.293 0.000 0.858 63 D CB 1.528 42.158 40.800 -0.284 0.000 1.610 63 D HN 0.295 nan 8.370 nan 0.000 0.481 64 Q N 2.379 121.912 119.800 -0.444 0.000 2.333 64 Q HA 0.418 4.758 4.340 0.000 0.000 0.268 64 Q C -0.894 174.944 176.000 -0.271 0.000 1.007 64 Q CA -0.679 54.912 55.803 -0.353 0.000 0.810 64 Q CB 2.097 30.743 28.738 -0.153 0.000 1.264 64 Q HN 0.459 nan 8.270 nan 0.000 0.452 65 Y N 0.543 120.878 120.300 0.059 0.000 2.528 65 Y HA 0.499 5.049 4.550 0.000 0.000 0.335 65 Y C 0.289 176.174 175.900 -0.025 0.000 1.093 65 Y CA -1.059 57.083 58.100 0.070 0.000 1.134 65 Y CB 2.019 40.585 38.460 0.176 0.000 1.253 65 Y HN 0.596 nan 8.280 nan 0.000 0.478 66 E N 1.160 121.430 120.200 0.116 0.000 2.413 66 E HA 0.632 4.982 4.350 0.000 0.000 0.277 66 E C -2.089 174.470 176.600 -0.068 0.000 0.958 66 E CA -0.856 55.476 56.400 -0.114 0.000 0.779 66 E CB 2.211 31.843 29.700 -0.113 0.000 1.278 66 E HN 0.644 nan 8.360 nan 0.000 0.456 67 I N 2.289 122.772 120.570 -0.146 0.000 2.476 67 I HA 0.372 4.542 4.170 0.000 0.000 0.281 67 I C -0.355 175.697 176.117 -0.109 0.000 1.040 67 I CA -0.835 60.377 61.300 -0.147 0.000 1.094 67 I CB 1.592 39.460 38.000 -0.220 0.000 1.219 67 I HN 0.361 nan 8.210 nan 0.000 0.450 68 R N 4.131 124.585 120.500 -0.076 0.000 2.288 68 R HA 0.295 4.635 4.340 0.000 0.000 0.330 68 R C -0.431 175.704 176.300 -0.275 0.000 1.069 68 R CA -0.159 55.872 56.100 -0.114 0.000 0.941 68 R CB 0.329 30.628 30.300 -0.001 0.000 0.998 68 R HN 0.446 nan 8.270 nan 0.000 0.452 69 T N 4.728 119.188 114.554 -0.156 0.000 2.910 69 T HA 0.158 4.508 4.350 0.000 0.000 0.323 69 T C -0.031 174.555 174.700 -0.191 0.000 1.091 69 T CA -0.705 61.330 62.100 -0.109 0.000 0.960 69 T CB -0.070 68.834 68.868 0.060 0.000 1.024 69 T HN 0.416 nan 8.240 nan 0.000 0.509 70 H N 2.377 121.505 119.070 0.098 0.000 2.551 70 H HA 0.400 4.956 4.556 -0.000 0.000 0.358 70 H C -0.238 175.105 175.328 0.025 0.000 1.151 70 H CA -0.826 55.259 56.048 0.062 0.000 1.374 70 H CB 0.995 30.808 29.762 0.086 0.000 1.473 70 H HN 0.225 nan 8.280 nan 0.000 0.574 71 L N 1.956 123.264 121.223 0.141 0.000 2.341 71 L HA 0.446 4.786 4.340 0.000 0.000 0.267 71 L C 0.163 177.070 176.870 0.062 0.000 1.009 71 L CA -0.722 54.160 54.840 0.071 0.000 0.819 71 L CB 1.838 43.923 42.059 0.043 0.000 1.323 71 L HN 0.582 nan 8.230 nan 0.000 0.425 72 R N 2.266 122.789 120.500 0.037 0.000 2.771 72 R HA 0.455 4.795 4.340 0.000 0.000 0.274 72 R C -0.034 176.275 176.300 0.015 0.000 0.987 72 R CA -0.660 55.455 56.100 0.026 0.000 0.908 72 R CB 2.445 32.758 30.300 0.022 0.000 1.213 72 R HN 0.446 nan 8.270 nan 0.000 0.468 73 L N 1.259 122.488 121.223 0.012 0.000 2.730 73 L HA 0.105 4.445 4.340 0.000 0.000 0.236 73 L C 0.969 177.842 176.870 0.005 0.000 1.061 73 L CA 0.762 55.607 54.840 0.008 0.000 0.898 73 L CB -0.114 41.950 42.059 0.009 0.000 1.270 73 L HN 0.521 nan 8.230 nan 0.000 0.500 74 V N 0.427 120.344 119.914 0.005 0.000 0.684 74 V HA -0.402 3.718 4.120 0.000 0.000 0.092 74 V C 0.677 176.772 176.094 0.002 0.000 0.885 74 V CA 1.920 64.221 62.300 0.003 0.000 3.119 74 V CB -1.187 30.636 31.823 0.001 0.000 0.252 74 V HN 0.740 nan 8.190 nan 0.000 0.198 75 D N 0.271 120.672 120.400 0.001 0.000 3.653 75 D HA -0.110 4.530 4.640 0.000 0.000 0.247 75 D C -0.397 175.904 176.300 0.001 0.000 1.025 75 D CA 0.782 54.782 54.000 0.001 0.000 1.053 75 D CB -1.030 39.771 40.800 0.002 0.000 0.932 75 D HN 0.742 nan 8.370 nan 0.000 0.414 76 I N -0.592 119.978 120.570 0.000 0.000 3.211 76 I HA 0.246 4.416 4.170 0.000 0.000 0.297 76 I C 1.936 178.053 176.117 0.000 0.000 1.095 76 I CA -0.795 60.505 61.300 0.000 0.000 1.239 76 I CB 0.840 38.840 38.000 -0.000 0.000 1.455 76 I HN 0.040 nan 8.210 nan 0.000 0.630 77 V N -0.512 119.402 119.914 0.000 0.000 3.408 77 V HA 0.155 4.275 4.120 0.000 0.000 0.263 77 V C 0.097 176.191 176.094 -0.000 0.000 1.503 77 V CA 0.123 62.423 62.300 0.000 0.000 1.046 77 V CB 0.206 32.029 31.823 0.000 0.000 0.851 77 V HN 0.703 nan 8.190 nan 0.000 0.435 78 E N 3.267 123.467 120.200 -0.000 0.000 2.173 78 E HA 0.336 4.686 4.350 0.000 0.000 0.249 78 E C -2.636 173.963 176.600 -0.000 0.000 0.923 78 E CA -2.561 53.839 56.400 -0.000 0.000 0.754 78 E CB 1.226 30.926 29.700 -0.000 0.000 1.177 78 E HN 0.236 nan 8.360 nan 0.000 0.430 79 P HA 0.088 nan 4.420 nan 0.000 0.263 79 P C -0.668 176.631 177.300 -0.001 0.000 1.601 79 P CA -0.213 62.887 63.100 -0.001 0.000 1.161 79 P CB 0.203 31.903 31.700 -0.001 0.000 1.730 80 T N 1.647 116.200 114.554 -0.001 0.000 2.902 80 T HA 0.156 4.506 4.350 0.000 0.000 0.280 80 T C 1.365 176.065 174.700 -0.001 0.000 0.992 80 T CA -0.545 61.555 62.100 -0.001 0.000 1.015 80 T CB 1.251 70.119 68.868 -0.001 0.000 1.044 80 T HN 0.222 nan 8.240 nan 0.000 0.520 81 E N 0.681 120.880 120.200 -0.001 0.000 2.481 81 E HA -0.004 4.346 4.350 0.000 0.000 0.195 81 E C 1.492 178.092 176.600 -0.001 0.000 1.047 81 E CA 0.515 56.915 56.400 -0.001 0.000 0.867 81 E CB -0.005 29.694 29.700 -0.001 0.000 0.858 81 E HN 0.645 nan 8.360 nan 0.000 0.513 82 K N 0.011 120.410 120.400 -0.001 0.000 2.098 82 K HA 0.006 4.326 4.320 0.000 0.000 0.203 82 K C 2.173 178.772 176.600 -0.001 0.000 1.051 82 K CA 1.352 57.638 56.287 -0.001 0.000 0.957 82 K CB -0.089 32.410 32.500 -0.001 0.000 0.738 82 K HN -0.061 nan 8.250 nan 0.000 0.447 83 T N 0.230 114.783 114.554 -0.001 0.000 3.031 83 T HA 0.018 4.368 4.350 0.000 0.000 0.254 83 T C 1.762 176.461 174.700 -0.002 0.000 1.060 83 T CA 0.270 62.369 62.100 -0.002 0.000 1.135 83 T CB 0.042 68.909 68.868 -0.001 0.000 0.896 83 T HN 0.035 nan 8.240 nan 0.000 0.472 84 V N 1.123 121.036 119.914 -0.002 0.000 2.913 84 V HA -0.019 4.101 4.120 0.000 0.000 0.260 84 V C 1.845 177.937 176.094 -0.002 0.000 1.098 84 V CA 2.188 64.487 62.300 -0.002 0.000 1.121 84 V CB -0.360 31.462 31.823 -0.002 0.000 0.714 84 V HN 0.433 nan 8.190 nan 0.000 0.487 85 D N -0.285 120.114 120.400 -0.002 0.000 2.262 85 D HA 0.153 4.793 4.640 0.000 0.000 0.212 85 D C 2.113 178.412 176.300 -0.002 0.000 0.964 85 D CA 1.111 55.110 54.000 -0.002 0.000 0.875 85 D CB 0.020 40.819 40.800 -0.002 0.000 0.996 85 D HN 0.447 nan 8.370 nan 0.000 0.497 86 A N 0.735 123.553 122.820 -0.002 0.000 2.121 86 A HA -0.062 4.258 4.320 0.000 0.000 0.218 86 A C 1.977 179.559 177.584 -0.003 0.000 1.154 86 A CA 0.623 52.658 52.037 -0.002 0.000 0.679 86 A CB -0.481 18.518 19.000 -0.002 0.000 0.795 86 A HN 0.333 nan 8.150 nan 0.000 0.458 87 L N -0.890 120.331 121.223 -0.003 0.000 2.095 87 L HA 0.094 4.434 4.340 0.000 0.000 0.204 87 L C 0.282 177.149 176.870 -0.004 0.000 1.080 87 L CA 1.004 55.842 54.840 -0.003 0.000 0.759 87 L CB -0.632 41.425 42.059 -0.003 0.000 0.914 87 L HN 0.246 nan 8.230 nan 0.000 0.439 88 M N -0.013 119.585 119.600 -0.003 0.000 2.238 88 M HA 0.094 4.574 4.480 0.000 0.000 0.347 88 M C 1.214 177.512 176.300 -0.003 0.000 1.173 88 M CA 0.454 55.752 55.300 -0.003 0.000 1.147 88 M CB 0.484 33.082 32.600 -0.003 0.000 1.547 88 M HN 0.166 nan 8.290 nan 0.000 0.455 89 R N 0.584 121.082 120.500 -0.003 0.000 4.037 89 R HA -0.189 4.151 4.340 0.000 0.000 0.418 89 R C -0.251 176.047 176.300 -0.004 0.000 0.701 89 R CA 1.554 57.652 56.100 -0.003 0.000 1.660 89 R CB -1.637 28.662 30.300 -0.003 0.000 2.238 89 R HN 0.724 nan 8.270 nan 0.000 0.429 90 L N 1.302 122.523 121.223 -0.004 0.000 2.923 90 L HA 0.262 4.602 4.340 0.000 0.000 0.231 90 L C 0.494 177.361 176.870 -0.005 0.000 1.300 90 L CA -0.075 54.763 54.840 -0.004 0.000 1.184 90 L CB 0.498 42.555 42.059 -0.004 0.000 1.511 90 L HN 0.253 nan 8.230 nan 0.000 0.448 91 D N 0.529 120.926 120.400 -0.005 0.000 2.468 91 D HA 0.116 4.756 4.640 0.000 0.000 0.243 91 D C 1.032 177.327 176.300 -0.007 0.000 0.994 91 D CA 0.025 54.021 54.000 -0.006 0.000 0.932 91 D CB -0.163 40.633 40.800 -0.007 0.000 1.078 91 D HN 0.110 nan 8.370 nan 0.000 0.473 92 L N -2.215 119.004 121.223 -0.007 0.000 5.886 92 L HA -0.082 4.258 4.340 0.000 0.000 0.258 92 L C 0.258 177.123 176.870 -0.009 0.000 1.210 92 L CA 0.333 55.169 54.840 -0.007 0.000 1.438 92 L CB -1.960 40.095 42.059 -0.006 0.000 2.185 92 L HN 1.172 nan 8.230 nan 0.000 0.893 93 A N -1.495 121.320 122.820 -0.009 0.000 1.888 93 A HA 0.465 4.785 4.320 0.000 0.000 0.243 93 A C 0.466 178.043 177.584 -0.011 0.000 1.351 93 A CA 0.782 52.813 52.037 -0.010 0.000 0.702 93 A CB -2.169 16.824 19.000 -0.012 0.000 1.185 93 A HN 2.595 nan 8.150 nan 0.000 0.265 94 A N 1.566 124.381 122.820 -0.008 0.000 2.302 94 A HA 0.859 5.179 4.320 0.000 0.000 0.285 94 A C 2.011 179.590 177.584 -0.009 0.000 1.105 94 A CA 0.838 52.871 52.037 -0.008 0.000 0.816 94 A CB 0.408 19.407 19.000 -0.002 0.000 1.067 94 A HN 2.903 nan 8.150 nan 0.000 0.489 95 G N -0.457 108.334 108.800 -0.014 0.000 2.179 95 G HA2 -0.053 3.907 3.960 0.000 0.000 0.260 95 G HA3 -0.053 3.907 3.960 0.000 0.000 0.260 95 G C 0.348 175.211 174.900 -0.060 0.000 0.977 95 G CA 0.658 45.745 45.100 -0.022 0.000 0.641 95 G HN 2.278 nan 8.290 nan 0.000 0.533 96 V N -1.387 118.496 119.914 -0.052 0.000 2.435 96 V HA 0.752 4.872 4.120 0.000 0.000 0.290 96 V C -0.166 175.889 176.094 -0.065 0.000 1.030 96 V CA -0.863 61.398 62.300 -0.065 0.000 0.881 96 V CB 1.971 33.772 31.823 -0.038 0.000 0.983 96 V HN 0.251 nan 8.190 nan 0.000 0.445 97 D N 4.345 124.693 120.400 -0.087 0.000 2.277 97 D HA 0.447 5.087 4.640 0.000 0.000 0.249 97 D C -0.079 176.194 176.300 -0.045 0.000 1.134 97 D CA -0.148 53.810 54.000 -0.070 0.000 0.863 97 D CB 1.638 42.383 40.800 -0.092 0.000 1.143 97 D HN 0.882 nan 8.370 nan 0.000 0.458 98 V N 1.760 121.655 119.914 -0.032 0.000 2.326 98 V HA 0.496 4.616 4.120 0.000 0.000 0.281 98 V C -0.532 175.552 176.094 -0.018 0.000 1.015 98 V CA -0.807 61.480 62.300 -0.022 0.000 0.823 98 V CB 0.938 32.751 31.823 -0.017 0.000 1.009 98 V HN 0.476 nan 8.190 nan 0.000 0.436 99 Q N 4.104 123.895 119.800 -0.015 0.000 2.348 99 Q HA 0.590 4.930 4.340 0.000 0.000 0.265 99 Q C 0.513 176.509 176.000 -0.008 0.000 0.998 99 Q CA -0.462 55.334 55.803 -0.011 0.000 0.831 99 Q CB 2.361 31.092 28.738 -0.012 0.000 1.251 99 Q HN 1.007 nan 8.270 nan 0.000 0.456 100 I N -2.049 118.517 120.570 -0.006 0.000 4.187 100 I HA 0.240 4.410 4.170 0.000 0.000 0.326 100 I C 0.545 176.660 176.117 -0.003 0.000 1.302 100 I CA -0.272 61.025 61.300 -0.004 0.000 1.196 100 I CB 0.783 38.781 38.000 -0.004 0.000 1.095 100 I HN 0.208 nan 8.210 nan 0.000 0.411 101 S N 2.003 117.701 115.700 -0.003 0.000 2.658 101 S HA 0.219 4.689 4.470 0.000 0.000 0.249 101 S C 0.430 175.029 174.600 -0.001 0.000 1.363 101 S CA -0.250 57.948 58.200 -0.002 0.000 0.964 101 S CB 0.448 63.647 63.200 -0.002 0.000 0.973 101 S HN 0.141 nan 8.310 nan 0.000 0.588 102 L N 0.000 121.223 121.223 -0.001 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 0.000 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502