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 3a1q_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.225 176.300 -0.124 0.000 0.000 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.083 0.000 0.000 2 Q N 2.298 121.992 119.800 -0.176 0.000 2.345 2 Q HA 0.890 5.230 4.340 0.000 0.000 0.268 2 Q C -1.199 174.511 176.000 -0.483 0.000 1.054 2 Q CA -0.944 54.688 55.803 -0.285 0.000 0.835 2 Q CB 2.828 31.408 28.738 -0.263 0.000 1.339 2 Q HN 0.852 nan 8.270 nan 0.000 0.447 3 I N -2.071 118.167 120.570 -0.554 0.000 3.145 3 I HA 0.713 4.883 4.170 0.000 0.000 0.313 3 I C -1.423 174.239 176.117 -0.759 0.000 1.122 3 I CA -1.435 59.490 61.300 -0.624 0.000 0.987 3 I CB 1.828 39.647 38.000 -0.302 0.000 1.236 3 I HN 0.544 nan 8.210 nan 0.000 0.453 4 F N 1.563 121.493 119.950 -0.034 0.000 2.561 4 F HA 0.735 5.262 4.527 0.000 0.000 0.321 4 F C -0.308 175.456 175.800 -0.059 0.000 1.065 4 F CA -1.076 56.900 58.000 -0.041 0.000 0.934 4 F CB 2.115 41.094 39.000 -0.035 0.000 1.215 4 F HN 0.092 nan 8.300 nan 0.000 0.471 5 V N 2.882 122.869 119.914 0.121 0.000 2.409 5 V HA 0.349 4.470 4.120 0.000 0.000 0.290 5 V C -0.461 175.612 176.094 -0.034 0.000 1.017 5 V CA -1.077 61.231 62.300 0.013 0.000 0.841 5 V CB 1.445 33.271 31.823 0.005 0.000 1.003 5 V HN 0.590 nan 8.190 nan 0.000 0.426 6 K N 2.824 123.129 120.400 -0.159 0.000 2.130 6 K HA 0.635 4.956 4.320 0.000 0.000 0.268 6 K C 0.300 176.834 176.600 -0.109 0.000 0.983 6 K CA -0.372 55.803 56.287 -0.186 0.000 0.893 6 K CB 2.380 34.663 32.500 -0.362 0.000 1.066 6 K HN 0.819 nan 8.250 nan 0.000 0.450 7 T N -1.413 113.124 114.554 -0.028 0.000 2.910 7 T HA 0.277 4.627 4.350 0.000 0.000 0.279 7 T C 1.155 175.888 174.700 0.055 0.000 0.989 7 T CA -0.771 61.343 62.100 0.023 0.000 0.968 7 T CB 0.593 69.471 68.868 0.016 0.000 1.135 7 T HN 0.220 nan 8.240 nan 0.000 0.562 8 L N 1.035 122.295 121.223 0.062 0.000 2.240 8 L HA 0.114 4.454 4.340 0.000 0.000 0.211 8 L C 2.840 179.732 176.870 0.037 0.000 1.106 8 L CA 1.709 56.586 54.840 0.061 0.000 0.793 8 L CB -1.050 41.037 42.059 0.048 0.000 0.927 8 L HN 1.032 nan 8.230 nan 0.000 0.446 9 T N -3.767 110.802 114.554 0.025 0.000 3.215 9 T HA 0.283 4.633 4.350 0.000 0.000 0.254 9 T C 1.588 176.295 174.700 0.011 0.000 1.149 9 T CA 0.587 62.696 62.100 0.015 0.000 1.042 9 T CB -0.163 68.712 68.868 0.011 0.000 0.966 9 T HN 0.439 nan 8.240 nan 0.000 0.534 10 G N 2.135 110.943 108.800 0.013 0.000 2.336 10 G HA2 -0.312 3.648 3.960 0.000 0.000 0.233 10 G HA3 -0.312 3.648 3.960 0.000 0.000 0.233 10 G C 0.194 175.088 174.900 -0.010 0.000 1.053 10 G CA 0.014 45.116 45.100 0.003 0.000 0.625 10 G HN 0.985 nan 8.290 nan 0.000 0.511 11 K N 1.110 121.506 120.400 -0.007 0.000 2.469 11 K HA 0.465 4.785 4.320 0.000 0.000 0.274 11 K C -0.618 175.971 176.600 -0.018 0.000 0.983 11 K CA 0.776 57.056 56.287 -0.011 0.000 0.974 11 K CB 0.399 32.897 32.500 -0.003 0.000 0.913 11 K HN 0.115 nan 8.250 nan 0.000 0.493 12 T N 3.057 117.601 114.554 -0.018 0.000 2.807 12 T HA 0.437 4.787 4.350 0.000 0.000 0.279 12 T C -0.185 174.531 174.700 0.028 0.000 0.993 12 T CA -0.755 61.338 62.100 -0.011 0.000 0.970 12 T CB 0.591 69.428 68.868 -0.051 0.000 0.950 12 T HN 0.463 nan 8.240 nan 0.000 0.441 13 I N 3.362 123.963 120.570 0.052 0.000 2.354 13 I HA 0.382 4.552 4.170 0.000 0.000 0.292 13 I C 0.745 176.937 176.117 0.125 0.000 0.989 13 I CA -0.780 60.558 61.300 0.063 0.000 1.188 13 I CB 1.695 39.714 38.000 0.031 0.000 1.342 13 I HN 0.622 nan 8.210 nan 0.000 0.457 14 T N 5.790 120.424 114.554 0.133 0.000 2.795 14 T HA 0.779 5.129 4.350 0.000 0.000 0.282 14 T C -0.666 174.044 174.700 0.015 0.000 0.980 14 T CA -0.640 61.552 62.100 0.153 0.000 1.012 14 T CB 1.039 70.052 68.868 0.240 0.000 0.936 14 T HN 0.399 nan 8.240 nan 0.000 0.457 15 L N 1.978 123.156 121.223 -0.075 0.000 2.401 15 L HA 0.580 4.921 4.340 0.000 0.000 0.266 15 L C -0.113 176.686 176.870 -0.118 0.000 0.991 15 L CA -1.170 53.623 54.840 -0.079 0.000 0.818 15 L CB 2.329 44.345 42.059 -0.072 0.000 1.321 15 L HN 0.555 nan 8.230 nan 0.000 0.413 16 E N 2.654 122.806 120.200 -0.080 0.000 2.167 16 E HA 0.496 4.846 4.350 0.000 0.000 0.284 16 E C -0.691 175.864 176.600 -0.075 0.000 1.016 16 E CA -0.047 56.305 56.400 -0.081 0.000 0.817 16 E CB 1.932 31.601 29.700 -0.052 0.000 1.080 16 E HN 0.458 nan 8.360 nan 0.000 0.397 17 V N 0.997 120.859 119.914 -0.087 0.000 3.076 17 V HA 0.728 4.848 4.120 0.000 0.000 0.311 17 V C -0.889 175.166 176.094 -0.065 0.000 1.346 17 V CA -0.906 61.350 62.300 -0.073 0.000 1.056 17 V CB 2.325 34.096 31.823 -0.086 0.000 1.093 17 V HN 0.395 nan 8.190 nan 0.000 0.468 18 E N 0.912 121.078 120.200 -0.056 0.000 2.308 18 E HA 0.561 4.911 4.350 0.000 0.000 0.275 18 E C -2.347 174.226 176.600 -0.046 0.000 0.890 18 E CA -1.794 54.578 56.400 -0.047 0.000 0.754 18 E CB 2.756 32.435 29.700 -0.035 0.000 1.207 18 E HN 0.560 nan 8.360 nan 0.000 0.426 19 P HA -0.233 nan 4.420 nan 0.000 0.219 19 P C 0.655 177.936 177.300 -0.031 0.000 1.144 19 P CA 1.324 64.399 63.100 -0.041 0.000 0.806 19 P CB 0.289 31.967 31.700 -0.036 0.000 0.771 20 S N -2.526 113.157 115.700 -0.028 0.000 2.562 20 S HA 0.013 4.484 4.470 0.000 0.000 0.221 20 S C 0.691 175.280 174.600 -0.019 0.000 0.975 20 S CA -0.260 57.926 58.200 -0.023 0.000 0.918 20 S CB -0.697 62.490 63.200 -0.021 0.000 0.772 20 S HN 0.023 nan 8.310 nan 0.000 0.531 21 D N 3.587 123.974 120.400 -0.022 0.000 2.399 21 D HA 0.226 4.866 4.640 0.000 0.000 0.241 21 D C 0.695 176.991 176.300 -0.006 0.000 1.133 21 D CA 0.511 54.501 54.000 -0.017 0.000 0.890 21 D CB 1.261 42.045 40.800 -0.026 0.000 1.201 21 D HN 0.477 nan 8.370 nan 0.000 0.432 22 T N -1.112 113.442 114.554 0.001 0.000 2.874 22 T HA 0.200 4.550 4.350 0.000 0.000 0.281 22 T C 1.735 176.449 174.700 0.023 0.000 0.994 22 T CA -0.870 61.241 62.100 0.017 0.000 1.015 22 T CB 0.828 69.705 68.868 0.015 0.000 1.028 22 T HN 0.113 nan 8.240 nan 0.000 0.523 23 I N 1.512 122.111 120.570 0.049 0.000 2.286 23 I HA -0.132 4.039 4.170 0.000 0.000 0.248 23 I C 2.703 178.831 176.117 0.018 0.000 1.115 23 I CA 1.704 63.027 61.300 0.038 0.000 1.392 23 I CB -1.395 36.646 38.000 0.069 0.000 1.065 23 I HN 0.951 nan 8.210 nan 0.000 0.418 24 E N 0.616 120.829 120.200 0.022 0.000 2.110 24 E HA -0.250 4.100 4.350 0.000 0.000 0.193 24 E C 1.800 178.403 176.600 0.004 0.000 0.988 24 E CA 1.212 57.620 56.400 0.013 0.000 0.804 24 E CB -0.478 29.231 29.700 0.014 0.000 0.745 24 E HN 0.419 nan 8.360 nan 0.000 0.458 25 N N 0.946 119.647 118.700 0.002 0.000 2.069 25 N HA -0.124 4.616 4.740 0.000 0.000 0.191 25 N C 2.039 177.542 175.510 -0.011 0.000 1.031 25 N CA 1.580 54.627 53.050 -0.005 0.000 0.852 25 N CB -0.133 38.349 38.487 -0.008 0.000 1.018 25 N HN 0.118 nan 8.380 nan 0.000 0.423 26 V N 1.585 121.491 119.914 -0.013 0.000 2.407 26 V HA -0.193 3.927 4.120 0.000 0.000 0.248 26 V C 2.171 178.255 176.094 -0.016 0.000 1.055 26 V CA 1.460 63.747 62.300 -0.022 0.000 1.049 26 V CB -0.334 31.470 31.823 -0.031 0.000 0.662 26 V HN 0.304 nan 8.190 nan 0.000 0.455 27 K N 0.151 120.546 120.400 -0.008 0.000 2.148 27 K HA -0.056 4.264 4.320 0.000 0.000 0.204 27 K C 2.246 178.844 176.600 -0.004 0.000 1.050 27 K CA 1.282 57.567 56.287 -0.004 0.000 0.942 27 K CB -0.306 32.195 32.500 0.001 0.000 0.724 27 K HN 0.494 nan 8.250 nan 0.000 0.446 28 A N 1.685 124.502 122.820 -0.004 0.000 1.929 28 A HA -0.137 4.184 4.320 0.000 0.000 0.216 28 A C 1.799 179.379 177.584 -0.006 0.000 1.176 28 A CA 1.218 53.252 52.037 -0.004 0.000 0.628 28 A CB -0.135 18.863 19.000 -0.004 0.000 0.816 28 A HN 0.148 nan 8.150 nan 0.000 0.444 29 K N -0.297 120.096 120.400 -0.010 0.000 2.057 29 K HA -0.014 4.306 4.320 0.000 0.000 0.206 29 K C 1.731 178.326 176.600 -0.009 0.000 1.050 29 K CA 1.456 57.736 56.287 -0.012 0.000 0.935 29 K CB -0.333 32.155 32.500 -0.020 0.000 0.715 29 K HN 0.519 nan 8.250 nan 0.000 0.439 30 I N 1.241 121.806 120.570 -0.008 0.000 2.315 30 I HA -0.289 3.881 4.170 0.000 0.000 0.248 30 I C 2.836 178.952 176.117 -0.001 0.000 1.117 30 I CA 1.131 62.429 61.300 -0.004 0.000 1.404 30 I CB -0.275 37.723 38.000 -0.003 0.000 1.071 30 I HN 0.288 nan 8.210 nan 0.000 0.419 31 Q N 1.280 121.079 119.800 -0.002 0.000 2.030 31 Q HA -0.315 4.026 4.340 0.000 0.000 0.204 31 Q C 1.676 177.676 176.000 -0.000 0.000 0.986 31 Q CA 2.408 58.211 55.803 -0.000 0.000 0.843 31 Q CB -0.143 28.595 28.738 0.000 0.000 0.904 31 Q HN 0.459 nan 8.270 nan 0.000 0.420 32 D N -0.824 119.575 120.400 -0.002 0.000 2.350 32 D HA -0.110 4.530 4.640 0.000 0.000 0.216 32 D C 1.599 177.898 176.300 -0.001 0.000 0.968 32 D CA 0.764 54.763 54.000 -0.002 0.000 0.894 32 D CB 0.232 41.031 40.800 -0.003 0.000 0.909 32 D HN 0.084 nan 8.370 nan 0.000 0.520 33 K N -0.275 120.125 120.400 -0.000 0.000 2.190 33 K HA 0.092 4.412 4.320 0.000 0.000 0.202 33 K C 1.378 177.980 176.600 0.003 0.000 1.045 33 K CA 0.793 57.081 56.287 0.002 0.000 0.976 33 K CB 0.424 32.925 32.500 0.002 0.000 0.849 33 K HN -0.075 nan 8.250 nan 0.000 0.468 34 E N -1.537 118.665 120.200 0.003 0.000 2.465 34 E HA 0.213 4.563 4.350 0.000 0.000 0.209 34 E C 0.716 177.318 176.600 0.003 0.000 0.951 34 E CA 0.728 57.130 56.400 0.004 0.000 0.997 34 E CB 1.281 30.984 29.700 0.005 0.000 1.025 34 E HN 0.407 nan 8.360 nan 0.000 0.500 35 G N 1.985 110.787 108.800 0.003 0.000 2.175 35 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 35 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 35 G C 0.322 175.224 174.900 0.003 0.000 0.982 35 G CA 0.126 45.228 45.100 0.003 0.000 0.641 35 G HN 0.232 nan 8.290 nan 0.000 0.527 36 I N 2.126 122.698 120.570 0.004 0.000 2.471 36 I HA 0.241 4.412 4.170 0.000 0.000 0.286 36 I C -1.869 174.250 176.117 0.004 0.000 1.079 36 I CA -1.995 59.308 61.300 0.004 0.000 1.398 36 I CB 0.945 38.948 38.000 0.005 0.000 1.403 36 I HN -0.131 nan 8.210 nan 0.000 0.530 37 P HA 0.072 nan 4.420 nan 0.000 0.267 37 P C -2.022 175.280 177.300 0.005 0.000 1.209 37 P CA -0.935 62.167 63.100 0.004 0.000 0.763 37 P CB 0.273 31.976 31.700 0.004 0.000 0.816 38 P HA -0.244 nan 4.420 nan 0.000 0.216 38 P C 0.780 178.084 177.300 0.007 0.000 1.154 38 P CA 1.649 64.752 63.100 0.005 0.000 0.865 38 P CB -0.235 31.468 31.700 0.005 0.000 0.789 39 D N -1.376 119.028 120.400 0.007 0.000 2.350 39 D HA -0.159 4.482 4.640 0.000 0.000 0.216 39 D C 1.607 177.912 176.300 0.008 0.000 0.968 39 D CA 0.955 54.959 54.000 0.008 0.000 0.894 39 D CB -0.983 39.822 40.800 0.007 0.000 0.909 39 D HN 0.278 nan 8.370 nan 0.000 0.520 40 Q N -0.626 119.179 119.800 0.008 0.000 2.384 40 Q HA 0.112 4.453 4.340 0.000 0.000 0.207 40 Q C 0.204 176.209 176.000 0.009 0.000 0.904 40 Q CA 0.044 55.852 55.803 0.008 0.000 0.933 40 Q CB 0.402 29.144 28.738 0.007 0.000 1.077 40 Q HN 0.410 nan 8.270 nan 0.000 0.522 41 Q N 1.032 120.838 119.800 0.009 0.000 2.288 41 Q HA 0.261 4.602 4.340 0.000 0.000 0.254 41 Q C -0.514 175.493 176.000 0.011 0.000 0.932 41 Q CA 0.207 56.016 55.803 0.010 0.000 0.902 41 Q CB 0.951 29.694 28.738 0.008 0.000 1.203 41 Q HN -0.042 nan 8.270 nan 0.000 0.415 42 R N 3.014 123.523 120.500 0.014 0.000 2.388 42 R HA 0.406 4.747 4.340 0.000 0.000 0.314 42 R C -0.944 175.367 176.300 0.019 0.000 0.959 42 R CA -0.462 55.647 56.100 0.015 0.000 0.851 42 R CB 0.955 31.264 30.300 0.016 0.000 1.168 42 R HN 0.519 nan 8.270 nan 0.000 0.472 43 L N 4.689 125.917 121.223 0.009 0.000 2.325 43 L HA 0.612 4.952 4.340 0.000 0.000 0.279 43 L C -0.024 176.851 176.870 0.008 0.000 1.054 43 L CA -0.695 54.151 54.840 0.010 0.000 0.804 43 L CB 1.311 43.361 42.059 -0.015 0.000 1.200 43 L HN 0.435 nan 8.230 nan 0.000 0.436 44 I N 2.368 122.972 120.570 0.057 0.000 2.619 44 I HA 0.430 4.600 4.170 0.000 0.000 0.292 44 I C -1.279 174.941 176.117 0.171 0.000 1.100 44 I CA -0.468 60.871 61.300 0.066 0.000 1.043 44 I CB 2.514 40.549 38.000 0.058 0.000 1.239 44 I HN 0.329 nan 8.210 nan 0.000 0.420 45 F N 5.118 125.023 119.950 -0.075 0.000 2.574 45 F HA 0.651 5.178 4.527 0.000 0.000 0.313 45 F C 0.446 176.226 175.800 -0.033 0.000 1.130 45 F CA -0.482 57.493 58.000 -0.041 0.000 0.936 45 F CB 1.944 40.885 39.000 -0.097 0.000 1.219 45 F HN 0.661 nan 8.300 nan 0.000 0.445 46 A N 3.625 126.021 122.820 -0.707 0.000 2.745 46 A HA 0.164 4.484 4.320 0.000 0.000 0.296 46 A C 1.553 179.002 177.584 -0.225 0.000 1.500 46 A CA 1.610 53.325 52.037 -0.537 0.000 0.766 46 A CB -2.221 16.406 19.000 -0.622 0.000 1.030 46 A HN 2.762 nan 8.150 nan 0.000 0.489 47 G N -1.809 106.894 108.800 -0.162 0.000 2.143 47 G HA2 -0.097 3.863 3.960 0.000 0.000 0.248 47 G HA3 -0.097 3.863 3.960 0.000 0.000 0.248 47 G C -0.092 174.775 174.900 -0.055 0.000 0.991 47 G CA 1.414 46.455 45.100 -0.100 0.000 0.689 47 G HN 2.377 nan 8.290 nan 0.000 0.522 48 K N -1.011 119.365 120.400 -0.040 0.000 2.502 48 K HA 0.701 5.021 4.320 0.000 0.000 0.257 48 K C -0.383 176.202 176.600 -0.026 0.000 0.938 48 K CA -1.059 55.220 56.287 -0.013 0.000 0.819 48 K CB 1.512 34.026 32.500 0.024 0.000 1.333 48 K HN 0.106 nan 8.250 nan 0.000 0.434 49 Q N 2.733 122.524 119.800 -0.014 0.000 2.304 49 Q HA 0.200 4.540 4.340 0.000 0.000 0.260 49 Q C -0.866 175.100 176.000 -0.056 0.000 0.965 49 Q CA -0.486 55.303 55.803 -0.023 0.000 0.898 49 Q CB 0.601 29.340 28.738 0.002 0.000 1.196 49 Q HN 0.596 nan 8.270 nan 0.000 0.402 50 L N 4.090 125.234 121.223 -0.132 0.000 2.331 50 L HA 0.256 4.596 4.340 0.000 0.000 0.278 50 L C -0.016 176.859 176.870 0.008 0.000 1.106 50 L CA -0.229 54.467 54.840 -0.241 0.000 0.824 50 L CB 0.857 42.665 42.059 -0.418 0.000 1.142 50 L HN 0.628 nan 8.230 nan 0.000 0.443 51 E N 2.013 122.327 120.200 0.191 0.000 2.283 51 E HA 0.168 4.519 4.350 0.000 0.000 0.278 51 E C -1.004 175.686 176.600 0.149 0.000 1.027 51 E CA -0.866 55.632 56.400 0.163 0.000 0.843 51 E CB 1.042 30.848 29.700 0.176 0.000 1.062 51 E HN 0.407 nan 8.360 nan 0.000 0.401 52 D N 0.964 121.415 120.400 0.085 0.000 2.378 52 D HA 0.158 4.798 4.640 0.000 0.000 0.238 52 D C 1.321 177.659 176.300 0.062 0.000 1.180 52 D CA 1.078 55.117 54.000 0.064 0.000 0.895 52 D CB 0.861 41.684 40.800 0.039 0.000 1.192 52 D HN 0.730 nan 8.370 nan 0.000 0.438 53 G N 0.511 109.339 108.800 0.046 0.000 2.253 53 G HA2 -0.264 3.696 3.960 0.000 0.000 0.251 53 G HA3 -0.264 3.696 3.960 0.000 0.000 0.251 53 G C 0.276 175.189 174.900 0.021 0.000 0.998 53 G CA -0.023 45.094 45.100 0.028 0.000 0.621 53 G HN 0.502 nan 8.290 nan 0.000 0.524 54 R N 1.172 121.702 120.500 0.050 0.000 2.540 54 R HA 0.601 4.941 4.340 0.000 0.000 0.287 54 R C 0.521 176.848 176.300 0.044 0.000 0.980 54 R CA 0.157 56.260 56.100 0.005 0.000 0.966 54 R CB 1.122 31.404 30.300 -0.029 0.000 1.106 54 R HN 0.420 nan 8.270 nan 0.000 0.480 55 T N -1.747 112.797 114.554 -0.017 0.000 2.912 55 T HA 0.281 4.631 4.350 0.000 0.000 0.280 55 T C 1.659 176.392 174.700 0.057 0.000 0.989 55 T CA -0.914 61.193 62.100 0.012 0.000 0.995 55 T CB 0.768 69.624 68.868 -0.021 0.000 1.077 55 T HN 0.465 nan 8.240 nan 0.000 0.531 56 L N 0.985 122.231 121.223 0.039 0.000 2.083 56 L HA -0.097 4.243 4.340 0.000 0.000 0.209 56 L C 3.151 180.029 176.870 0.014 0.000 1.083 56 L CA 1.616 56.473 54.840 0.028 0.000 0.752 56 L CB -0.855 41.174 42.059 -0.050 0.000 0.899 56 L HN 0.945 nan 8.230 nan 0.000 0.433 57 S N -1.048 114.644 115.700 -0.014 0.000 2.383 57 S HA -0.181 4.289 4.470 0.000 0.000 0.227 57 S C 1.519 176.098 174.600 -0.035 0.000 1.026 57 S CA 1.128 59.315 58.200 -0.021 0.000 0.981 57 S CB -0.425 62.758 63.200 -0.028 0.000 0.818 57 S HN 0.353 nan 8.310 nan 0.000 0.472 58 D N 0.512 120.855 120.400 -0.096 0.000 2.311 58 D HA -0.063 4.578 4.640 0.000 0.000 0.212 58 D C 0.511 176.640 176.300 -0.286 0.000 0.972 58 D CA 1.037 54.901 54.000 -0.227 0.000 0.887 58 D CB -0.258 40.317 40.800 -0.375 0.000 0.915 58 D HN 0.604 nan 8.370 nan 0.000 0.497 59 Y N -0.450 119.855 120.300 0.009 0.000 2.531 59 Y HA 0.142 4.692 4.550 0.000 0.000 0.249 59 Y C 0.265 176.220 175.900 0.092 0.000 1.168 59 Y CA -0.557 57.579 58.100 0.061 0.000 1.226 59 Y CB -0.035 38.448 38.460 0.038 0.000 1.177 59 Y HN -0.224 nan 8.280 nan 0.000 0.527 60 N N 0.403 119.193 118.700 0.149 0.000 2.725 60 N HA -0.213 4.527 4.740 0.000 0.000 0.249 60 N C -0.896 174.659 175.510 0.074 0.000 1.103 60 N CA 0.666 53.793 53.050 0.129 0.000 0.707 60 N CB -1.542 37.061 38.487 0.193 0.000 1.043 60 N HN 0.327 nan 8.380 nan 0.000 0.553 61 I N 0.840 121.341 120.570 -0.115 0.000 2.322 61 I HA 0.056 4.227 4.170 0.000 0.000 0.292 61 I C 1.036 177.053 176.117 -0.166 0.000 1.060 61 I CA 0.000 61.074 61.300 -0.378 0.000 1.309 61 I CB 0.610 38.264 38.000 -0.577 0.000 1.415 61 I HN 0.148 nan 8.210 nan 0.000 0.492 62 Q N 5.544 125.290 119.800 -0.089 0.000 2.364 62 Q HA 0.371 4.712 4.340 0.000 0.000 0.204 62 Q C -0.270 175.690 176.000 -0.067 0.000 1.002 62 Q CA -1.076 54.700 55.803 -0.046 0.000 1.012 62 Q CB 1.192 29.936 28.738 0.011 0.000 1.188 62 Q HN 0.490 nan 8.270 nan 0.000 0.522 63 K N 0.432 120.803 120.400 -0.050 0.000 2.382 63 K HA 0.082 4.402 4.320 0.000 0.000 0.275 63 K C -0.391 176.187 176.600 -0.037 0.000 1.009 63 K CA -0.043 56.200 56.287 -0.074 0.000 0.970 63 K CB 0.838 33.307 32.500 -0.052 0.000 0.934 63 K HN 0.572 nan 8.250 nan 0.000 0.479 64 E N -0.258 119.884 120.200 -0.097 0.000 4.028 64 E HA -0.159 4.191 4.350 0.000 0.000 0.343 64 E C -0.932 175.771 176.600 0.172 0.000 0.700 64 E CA 1.184 57.633 56.400 0.082 0.000 1.288 64 E CB -1.421 28.387 29.700 0.180 0.000 1.677 64 E HN 0.690 nan 8.360 nan 0.000 0.424 65 S N -0.124 115.607 115.700 0.051 0.000 2.584 65 S HA 0.434 4.905 4.470 0.000 0.000 0.270 65 S C 0.154 174.869 174.600 0.192 0.000 1.346 65 S CA 0.361 58.646 58.200 0.141 0.000 1.018 65 S CB 1.202 64.394 63.200 -0.012 0.000 0.899 65 S HN 0.191 nan 8.310 nan 0.000 0.542 66 T N 3.065 117.805 114.554 0.309 0.000 2.840 66 T HA 0.503 4.854 4.350 0.000 0.000 0.287 66 T C -0.856 174.018 174.700 0.291 0.000 0.991 66 T CA -0.515 61.739 62.100 0.257 0.000 0.964 66 T CB 0.715 69.708 68.868 0.209 0.000 0.954 66 T HN 0.156 nan 8.240 nan 0.000 0.438 67 L N 2.738 124.049 121.223 0.148 0.000 2.358 67 L HA 0.594 4.935 4.340 0.000 0.000 0.268 67 L C -0.123 176.755 176.870 0.013 0.000 1.032 67 L CA -0.578 54.364 54.840 0.170 0.000 0.805 67 L CB 0.845 42.939 42.059 0.058 0.000 1.253 67 L HN 0.636 nan 8.230 nan 0.000 0.452 68 H N 0.412 119.531 119.070 0.081 0.000 2.572 68 H HA 0.686 5.242 4.556 0.000 0.000 0.359 68 H C -1.163 174.183 175.328 0.030 0.000 1.134 68 H CA -0.561 55.516 56.048 0.049 0.000 1.187 68 H CB 1.906 31.689 29.762 0.035 0.000 1.597 68 H HN 0.357 nan 8.280 nan 0.000 0.524 69 L N 3.625 124.907 121.223 0.099 0.000 2.341 69 L HA 0.674 5.014 4.340 0.000 0.000 0.278 69 L C -1.384 175.523 176.870 0.062 0.000 1.005 69 L CA -0.693 54.183 54.840 0.061 0.000 0.818 69 L CB 1.447 43.522 42.059 0.027 0.000 1.259 69 L HN 0.504 nan 8.230 nan 0.000 0.418 70 V N 6.120 126.063 119.914 0.048 0.000 2.841 70 V HA 0.608 4.728 4.120 0.000 0.000 0.310 70 V C -1.131 174.977 176.094 0.024 0.000 1.090 70 V CA -0.648 61.674 62.300 0.037 0.000 0.930 70 V CB 2.238 34.082 31.823 0.035 0.000 1.014 70 V HN 0.760 nan 8.190 nan 0.000 0.425 71 L N 6.237 127.472 121.223 0.019 0.000 2.334 71 L HA 0.735 5.075 4.340 0.000 0.000 0.275 71 L C -0.155 176.723 176.870 0.012 0.000 1.036 71 L CA -0.835 54.013 54.840 0.015 0.000 0.807 71 L CB 1.761 43.828 42.059 0.013 0.000 1.231 71 L HN 0.782 nan 8.230 nan 0.000 0.438 72 R N 2.884 123.390 120.500 0.011 0.000 2.473 72 R HA 0.461 4.801 4.340 0.000 0.000 0.303 72 R C -1.089 175.216 176.300 0.008 0.000 1.002 72 R CA -0.747 55.358 56.100 0.009 0.000 0.884 72 R CB 0.751 31.057 30.300 0.009 0.000 1.173 72 R HN 0.567 nan 8.270 nan 0.000 0.464 73 L N 3.129 124.357 121.223 0.007 0.000 2.511 73 L HA 0.286 4.626 4.340 0.000 0.000 0.239 73 L C 0.282 177.155 176.870 0.006 0.000 1.400 73 L CA -0.275 54.569 54.840 0.006 0.000 1.226 73 L CB -1.091 40.971 42.059 0.006 0.000 1.475 73 L HN 0.582 nan 8.230 nan 0.000 0.428 74 R N 0.000 120.504 120.500 0.006 0.000 0.000 74 R HA 0.000 4.340 4.340 0.000 0.000 0.000 74 R CA 0.000 56.104 56.100 0.006 0.000 0.000 74 R CB 0.000 30.304 30.300 0.006 0.000 0.000 74 R HN 0.000 nan 8.270 nan 0.000 0.000