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 1f2l_1_B DATA FIRST_RESID 5 DATA SEQUENCE VTKcNITcSK MTSKIPVALL IHYQQNQASc GKRAIILETR QHRLFcADPK DATA SEQUENCE EQWVKDAMQH LDRQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.094 176.094 0.000 0.000 1.182 5 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 5 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 6 T N 0.337 114.891 114.554 0.000 0.000 3.287 6 T HA -0.181 4.169 4.350 0.001 0.000 0.428 6 T C 0.165 174.866 174.700 0.001 0.000 0.770 6 T CA 1.423 63.523 62.100 0.001 0.000 2.165 6 T CB -2.153 66.715 68.868 0.000 0.000 1.677 6 T HN 1.411 nan 8.240 nan 0.000 0.633 7 K N -0.727 119.674 120.400 0.001 0.000 2.120 7 K HA 0.495 4.815 4.320 0.001 0.000 0.245 7 K C 1.068 177.669 176.600 0.002 0.000 1.024 7 K CA -0.921 55.367 56.287 0.002 0.000 0.906 7 K CB 0.503 33.004 32.500 0.002 0.000 1.051 7 K HN 0.422 nan 8.250 nan 0.000 0.491 8 c N 2.138 120.740 118.600 0.003 0.000 2.648 8 c HA 0.011 4.581 4.570 0.001 0.000 0.406 8 c C 1.175 175.268 174.090 0.004 0.000 1.406 8 c CA 0.166 56.497 56.329 0.004 0.000 1.610 8 c CB -1.635 40.877 42.510 0.004 0.000 2.451 8 c HN 0.954 nan 8.230 nan 0.000 0.608 9 N N 3.411 122.113 118.700 0.005 0.000 3.251 9 N HA 0.213 4.953 4.740 0.001 0.000 0.227 9 N C 0.006 175.519 175.510 0.005 0.000 1.084 9 N CA 0.574 53.627 53.050 0.005 0.000 1.167 9 N CB -0.203 38.287 38.487 0.004 0.000 1.548 9 N HN 0.737 nan 8.380 nan 0.000 0.592 10 I N 0.756 121.330 120.570 0.007 0.000 2.352 10 I HA 0.509 4.679 4.170 0.001 0.000 0.290 10 I C 0.125 176.248 176.117 0.010 0.000 1.036 10 I CA 0.096 61.401 61.300 0.008 0.000 1.336 10 I CB 1.253 39.258 38.000 0.008 0.000 1.407 10 I HN 0.129 nan 8.210 nan 0.000 0.497 11 T N 4.903 119.463 114.554 0.010 0.000 2.654 11 T HA 0.672 5.023 4.350 0.001 0.000 0.289 11 T C -1.278 173.432 174.700 0.016 0.000 1.062 11 T CA -0.458 61.650 62.100 0.013 0.000 1.041 11 T CB 1.051 69.925 68.868 0.010 0.000 1.417 11 T HN 0.783 nan 8.240 nan 0.000 0.510 12 c N 0.748 119.359 118.600 0.019 0.000 2.634 12 c HA 0.794 5.365 4.570 0.001 0.000 0.313 12 c C 1.377 175.481 174.090 0.024 0.000 1.198 12 c CA -0.454 55.891 56.329 0.026 0.000 1.605 12 c CB 1.677 44.208 42.510 0.033 0.000 2.196 12 c HN 1.000 nan 8.230 nan 0.000 0.486 13 S N 0.294 116.010 115.700 0.028 0.000 2.860 13 S HA 0.185 4.655 4.470 0.001 0.000 0.181 13 S C 0.353 174.972 174.600 0.031 0.000 0.763 13 S CA 0.214 58.429 58.200 0.025 0.000 0.829 13 S CB -0.005 63.209 63.200 0.023 0.000 0.793 13 S HN 0.701 nan 8.310 nan 0.000 0.614 14 K N 1.394 121.817 120.400 0.039 0.000 2.098 14 K HA 0.431 4.751 4.320 0.001 0.000 0.257 14 K C -0.506 176.134 176.600 0.067 0.000 0.999 14 K CA -0.180 56.136 56.287 0.048 0.000 0.924 14 K CB 0.482 33.011 32.500 0.047 0.000 1.028 14 K HN 0.260 nan 8.250 nan 0.000 0.466 15 M N 1.042 120.689 119.600 0.079 0.000 2.537 15 M HA 0.187 4.668 4.480 0.001 0.000 0.324 15 M C 0.838 177.225 176.300 0.146 0.000 1.187 15 M CA -0.664 54.702 55.300 0.111 0.000 0.993 15 M CB 1.144 33.803 32.600 0.100 0.000 1.666 15 M HN 0.782 nan 8.290 nan 0.000 0.461 16 T N -0.757 113.919 114.554 0.203 0.000 2.887 16 T HA 0.312 4.663 4.350 0.001 0.000 0.371 16 T C 0.562 175.373 174.700 0.184 0.000 1.126 16 T CA -0.408 61.809 62.100 0.196 0.000 1.043 16 T CB 0.533 69.539 68.868 0.229 0.000 1.362 16 T HN 0.599 nan 8.240 nan 0.000 0.525 17 S N -1.527 114.204 115.700 0.051 0.000 2.841 17 S HA 0.459 4.930 4.470 0.001 0.000 0.318 17 S C -0.546 173.672 174.600 -0.635 0.000 1.127 17 S CA -0.909 57.219 58.200 -0.121 0.000 0.883 17 S CB 1.116 64.218 63.200 -0.163 0.000 1.271 17 S HN 0.708 nan 8.310 nan 0.000 0.567 18 K N 1.172 120.932 120.400 -1.066 0.000 2.448 18 K HA 0.216 4.536 4.320 0.001 0.000 0.278 18 K C -1.199 174.838 176.600 -0.938 0.000 1.009 18 K CA 0.557 55.849 56.287 -1.658 0.000 0.995 18 K CB 0.037 31.877 32.500 -1.101 0.000 0.917 18 K HN 0.360 nan 8.250 nan 0.000 0.481 19 I N 6.717 126.774 120.570 -0.855 0.000 2.439 19 I HA 0.219 4.389 4.170 0.001 0.000 0.285 19 I C -2.167 173.827 176.117 -0.206 0.000 1.021 19 I CA -2.543 58.512 61.300 -0.408 0.000 1.091 19 I CB 1.780 39.590 38.000 -0.316 0.000 1.242 19 I HN 0.452 nan 8.210 nan 0.000 0.439 20 P HA -0.082 nan 4.420 nan 0.000 0.261 20 P C 1.169 178.455 177.300 -0.023 0.000 1.183 20 P CA -0.033 63.012 63.100 -0.093 0.000 0.761 20 P CB 0.606 32.257 31.700 -0.082 0.000 0.785 21 V N 2.861 122.768 119.914 -0.012 0.000 2.453 21 V HA -0.315 3.806 4.120 0.001 0.000 0.252 21 V C 1.875 177.987 176.094 0.030 0.000 1.068 21 V CA 2.264 64.571 62.300 0.012 0.000 1.070 21 V CB -1.682 30.066 31.823 -0.124 0.000 0.664 21 V HN 0.534 nan 8.190 nan 0.000 0.461 22 A N 0.452 123.271 122.820 -0.001 0.000 2.024 22 A HA -0.052 4.268 4.320 0.001 0.000 0.220 22 A C 2.150 179.775 177.584 0.068 0.000 1.164 22 A CA 2.255 54.311 52.037 0.031 0.000 0.643 22 A CB -0.653 18.352 19.000 0.007 0.000 0.806 22 A HN 0.680 nan 8.150 nan 0.000 0.451 23 L N -0.894 120.367 121.223 0.063 0.000 2.529 23 L HA 0.211 4.551 4.340 0.001 0.000 0.223 23 L C 0.072 177.014 176.870 0.121 0.000 1.113 23 L CA -0.236 54.654 54.840 0.083 0.000 0.861 23 L CB -0.134 41.961 42.059 0.060 0.000 1.012 23 L HN 0.214 nan 8.230 nan 0.000 0.461 24 L N 1.154 122.461 121.223 0.140 0.000 2.305 24 L HA 0.223 4.564 4.340 0.001 0.000 0.281 24 L C 0.981 177.952 176.870 0.168 0.000 1.085 24 L CA -0.120 54.821 54.840 0.169 0.000 0.813 24 L CB 1.383 43.557 42.059 0.191 0.000 1.157 24 L HN 0.132 nan 8.230 nan 0.000 0.436 25 I N -1.343 119.319 120.570 0.153 0.000 4.139 25 I HA 0.368 4.538 4.170 0.001 0.000 0.335 25 I C 0.043 176.274 176.117 0.190 0.000 1.327 25 I CA -0.047 61.331 61.300 0.131 0.000 1.112 25 I CB 0.432 38.479 38.000 0.080 0.000 1.058 25 I HN 0.616 nan 8.210 nan 0.000 0.396 26 H N 0.623 119.733 119.070 0.067 0.000 2.984 26 H HA 0.468 5.025 4.556 0.001 0.000 0.298 26 H C -1.919 173.498 175.328 0.148 0.000 1.378 26 H CA -1.095 54.982 56.048 0.047 0.000 1.241 26 H CB 1.258 30.993 29.762 -0.045 0.000 1.894 26 H HN 0.161 nan 8.280 nan 0.000 0.511 27 Y N 0.920 120.779 120.300 -0.736 0.000 2.644 27 Y HA 0.673 5.223 4.550 0.000 0.000 0.338 27 Y C -1.655 173.800 175.900 -0.741 0.000 1.119 27 Y CA -0.804 56.973 58.100 -0.539 0.000 1.060 27 Y CB 1.564 39.878 38.460 -0.242 0.000 1.294 27 Y HN 0.861 nan 8.280 nan 0.000 0.472 28 Q N 0.882 120.537 119.800 -0.243 0.000 2.534 28 Q HA 0.452 4.792 4.340 0.001 0.000 0.290 28 Q C -2.006 174.027 176.000 0.055 0.000 0.991 28 Q CA -1.223 54.470 55.803 -0.183 0.000 0.783 28 Q CB 2.853 31.513 28.738 -0.129 0.000 1.470 28 Q HN 0.860 nan 8.270 nan 0.000 0.406 29 Q N 0.914 120.742 119.800 0.048 0.000 2.241 29 Q HA 0.467 4.808 4.340 0.001 0.000 0.262 29 Q C -0.569 175.445 176.000 0.024 0.000 1.014 29 Q CA -0.993 54.842 55.803 0.054 0.000 0.885 29 Q CB 0.996 29.770 28.738 0.059 0.000 1.311 29 Q HN 0.703 nan 8.270 nan 0.000 0.461 30 N N 0.942 119.653 118.700 0.019 0.000 2.263 30 N HA -0.024 4.717 4.740 0.001 0.000 0.239 30 N C -0.343 175.173 175.510 0.009 0.000 1.317 30 N CA -0.290 52.768 53.050 0.013 0.000 0.909 30 N CB 0.250 38.744 38.487 0.011 0.000 1.171 30 N HN 0.526 nan 8.380 nan 0.000 0.492 31 Q N -0.927 118.877 119.800 0.007 0.000 2.364 31 Q HA 0.195 4.535 4.340 0.001 0.000 0.267 31 Q C 0.932 176.935 176.000 0.004 0.000 0.999 31 Q CA 0.037 55.843 55.803 0.005 0.000 0.886 31 Q CB 0.808 29.548 28.738 0.004 0.000 1.243 31 Q HN 0.799 nan 8.270 nan 0.000 0.415 32 A N 2.518 125.340 122.820 0.003 0.000 1.978 32 A HA -0.209 4.112 4.320 0.001 0.000 0.220 32 A C 1.844 179.428 177.584 0.001 0.000 1.170 32 A CA 2.086 54.124 52.037 0.002 0.000 0.636 32 A CB -0.428 18.573 19.000 0.001 0.000 0.810 32 A HN 0.763 nan 8.150 nan 0.000 0.448 33 S N -1.564 114.137 115.700 0.002 0.000 2.603 33 S HA -0.084 4.387 4.470 0.001 0.000 0.229 33 S C 1.507 176.108 174.600 0.002 0.000 0.972 33 S CA 0.872 59.072 58.200 0.001 0.000 0.935 33 S CB -1.155 62.046 63.200 0.001 0.000 0.769 33 S HN 0.553 nan 8.310 nan 0.000 0.536 34 c N 0.834 119.436 118.600 0.002 0.000 2.446 34 c HA 0.471 5.042 4.570 0.001 0.000 0.279 34 c C 2.163 176.255 174.090 0.002 0.000 1.366 34 c CA 0.414 56.745 56.329 0.003 0.000 1.763 34 c CB -1.372 41.140 42.510 0.004 0.000 1.929 34 c HN 0.926 nan 8.230 nan 0.000 0.509 35 G N 0.832 109.633 108.800 0.001 0.000 3.050 35 G HA2 -0.152 3.809 3.960 0.001 0.000 0.234 35 G HA3 -0.152 3.809 3.960 0.001 0.000 0.234 35 G C -0.125 174.774 174.900 -0.001 0.000 1.521 35 G CA -0.048 45.052 45.100 0.000 0.000 1.090 35 G HN 0.618 nan 8.290 nan 0.000 0.556 36 K N 1.602 122.001 120.400 -0.002 0.000 2.440 36 K HA 0.346 4.666 4.320 0.001 0.000 0.270 36 K C 0.465 177.061 176.600 -0.005 0.000 0.980 36 K CA 0.254 56.538 56.287 -0.005 0.000 0.953 36 K CB 0.867 33.365 32.500 -0.004 0.000 0.925 36 K HN 0.726 nan 8.250 nan 0.000 0.497 37 R N 1.118 121.611 120.500 -0.011 0.000 2.389 37 R HA 0.281 4.621 4.340 0.001 0.000 0.295 37 R C -1.201 175.088 176.300 -0.018 0.000 1.075 37 R CA -0.093 55.999 56.100 -0.014 0.000 1.005 37 R CB 0.728 31.014 30.300 -0.022 0.000 0.987 37 R HN 0.749 nan 8.270 nan 0.000 0.452 38 A N 6.120 128.934 122.820 -0.010 0.000 2.356 38 A HA 0.470 4.791 4.320 0.001 0.000 0.310 38 A C -0.944 176.637 177.584 -0.005 0.000 1.075 38 A CA -0.895 51.137 52.037 -0.009 0.000 0.746 38 A CB 1.141 20.146 19.000 0.008 0.000 1.221 38 A HN 0.604 nan 8.150 nan 0.000 0.443 39 I N 3.833 124.389 120.570 -0.025 0.000 2.315 39 I HA 0.225 4.396 4.170 0.001 0.000 0.291 39 I C -0.242 175.893 176.117 0.030 0.000 1.006 39 I CA -0.689 60.603 61.300 -0.014 0.000 1.265 39 I CB 0.939 38.864 38.000 -0.125 0.000 1.387 39 I HN 0.385 nan 8.210 nan 0.000 0.475 40 I N 7.473 128.080 120.570 0.060 0.000 2.269 40 I HA 0.240 4.410 4.170 0.001 0.000 0.293 40 I C 0.282 176.456 176.117 0.095 0.000 1.106 40 I CA -0.352 60.991 61.300 0.073 0.000 1.248 40 I CB 0.045 38.073 38.000 0.047 0.000 1.444 40 I HN 0.291 nan 8.210 nan 0.000 0.497 41 L N 5.825 127.135 121.223 0.145 0.000 2.349 41 L HA 0.324 4.665 4.340 0.001 0.000 0.275 41 L C 0.595 177.592 176.870 0.212 0.000 1.115 41 L CA -0.052 54.899 54.840 0.185 0.000 0.820 41 L CB 0.761 42.966 42.059 0.243 0.000 1.135 41 L HN 0.584 nan 8.230 nan 0.000 0.445 42 E N 2.299 122.607 120.200 0.181 0.000 2.191 42 E HA 0.284 4.634 4.350 0.001 0.000 0.263 42 E C -0.445 176.257 176.600 0.169 0.000 0.881 42 E CA -0.680 55.814 56.400 0.156 0.000 0.757 42 E CB 1.478 31.233 29.700 0.091 0.000 1.147 42 E HN 0.668 nan 8.360 nan 0.000 0.414 43 T N 1.359 116.042 114.554 0.214 0.000 2.726 43 T HA 0.098 4.448 4.350 0.001 0.000 0.294 43 T C 1.366 176.172 174.700 0.177 0.000 1.013 43 T CA -0.191 62.035 62.100 0.210 0.000 0.996 43 T CB 0.986 70.013 68.868 0.265 0.000 1.016 43 T HN 0.712 nan 8.240 nan 0.000 0.529 44 R N 0.642 121.250 120.500 0.179 0.000 2.120 44 R HA -0.120 4.220 4.340 0.001 0.000 0.234 44 R C 1.968 178.460 176.300 0.320 0.000 1.123 44 R CA 1.303 57.528 56.100 0.208 0.000 0.975 44 R CB -0.558 29.830 30.300 0.146 0.000 0.866 44 R HN 0.714 nan 8.270 nan 0.000 0.446 45 Q N 0.277 120.221 119.800 0.239 0.000 2.488 45 Q HA -0.043 4.297 4.340 0.001 0.000 0.211 45 Q C -0.308 175.866 176.000 0.290 0.000 0.967 45 Q CA 0.579 56.498 55.803 0.193 0.000 0.926 45 Q CB -0.109 28.708 28.738 0.132 0.000 0.992 45 Q HN 0.637 nan 8.270 nan 0.000 0.506 46 H N -1.060 118.053 119.070 0.072 0.000 3.049 46 H HA -0.110 4.446 4.556 0.001 0.000 0.250 46 H C -0.469 174.880 175.328 0.036 0.000 1.219 46 H CA -0.088 55.995 56.048 0.058 0.000 1.117 46 H CB -1.185 28.598 29.762 0.034 0.000 1.251 46 H HN 0.285 nan 8.280 nan 0.000 0.338 47 R N 1.203 121.790 120.500 0.145 0.000 2.491 47 R HA 0.422 4.762 4.340 0.001 0.000 0.283 47 R C 0.285 176.554 176.300 -0.052 0.000 1.072 47 R CA -0.097 56.003 56.100 -0.001 0.000 1.048 47 R CB 0.941 31.246 30.300 0.009 0.000 0.983 47 R HN 0.094 nan 8.270 nan 0.000 0.450 48 L N 3.845 124.948 121.223 -0.200 0.000 2.295 48 L HA 0.473 4.813 4.340 0.001 0.000 0.285 48 L C -0.680 175.978 176.870 -0.352 0.000 1.035 48 L CA -0.412 54.345 54.840 -0.138 0.000 0.806 48 L CB 0.560 42.578 42.059 -0.068 0.000 1.214 48 L HN 0.453 nan 8.230 nan 0.000 0.426 49 F N 0.787 120.780 119.950 0.073 0.000 2.551 49 F HA 0.384 4.911 4.527 0.001 0.000 0.316 49 F C -0.051 175.796 175.800 0.079 0.000 1.089 49 F CA -0.638 57.412 58.000 0.083 0.000 0.915 49 F CB 1.684 40.752 39.000 0.112 0.000 1.186 49 F HN 0.325 nan 8.300 nan 0.000 0.456 50 c N 3.077 121.832 118.600 0.258 0.000 2.415 50 c HA 0.828 5.399 4.570 0.001 0.000 0.369 50 c C 0.315 174.509 174.090 0.173 0.000 1.279 50 c CA -0.397 56.029 56.329 0.162 0.000 1.886 50 c CB -0.835 41.745 42.510 0.116 0.000 2.468 50 c HN 0.815 nan 8.230 nan 0.000 0.553 51 A N 2.735 125.604 122.820 0.083 0.000 2.435 51 A HA 0.630 4.950 4.320 0.001 0.000 0.304 51 A C -1.012 176.514 177.584 -0.097 0.000 1.064 51 A CA -0.348 51.693 52.037 0.006 0.000 0.727 51 A CB 0.914 19.821 19.000 -0.155 0.000 1.284 51 A HN 0.746 nan 8.150 nan 0.000 0.415 52 D N 2.660 122.992 120.400 -0.113 0.000 2.325 52 D HA 0.305 4.945 4.640 0.001 0.000 0.251 52 D C -1.383 174.783 176.300 -0.223 0.000 1.196 52 D CA -1.783 52.148 54.000 -0.115 0.000 0.866 52 D CB 1.389 42.161 40.800 -0.046 0.000 1.101 52 D HN 0.197 nan 8.370 nan 0.000 0.476 53 P HA -0.108 nan 4.420 nan 0.000 0.223 53 P C 0.641 177.828 177.300 -0.188 0.000 1.151 53 P CA 0.722 63.691 63.100 -0.219 0.000 0.787 53 P CB 0.355 31.964 31.700 -0.151 0.000 0.788 54 K N -0.211 120.109 120.400 -0.134 0.000 2.515 54 K HA -0.017 4.303 4.320 0.001 0.000 0.196 54 K C 0.687 177.222 176.600 -0.109 0.000 1.038 54 K CA 0.506 56.734 56.287 -0.098 0.000 0.967 54 K CB -0.032 32.433 32.500 -0.057 0.000 0.780 54 K HN 0.323 nan 8.250 nan 0.000 0.483 55 E N 1.153 121.244 120.200 -0.182 0.000 2.283 55 E HA 0.009 4.360 4.350 0.001 0.000 0.278 55 E C 0.635 177.106 176.600 -0.216 0.000 1.027 55 E CA -0.189 56.104 56.400 -0.178 0.000 0.843 55 E CB 1.410 30.944 29.700 -0.277 0.000 1.062 55 E HN 0.010 nan 8.360 nan 0.000 0.401 56 Q N 2.579 122.339 119.800 -0.066 0.000 2.045 56 Q HA -0.186 4.155 4.340 0.001 0.000 0.206 56 Q C 1.940 177.918 176.000 -0.037 0.000 0.991 56 Q CA 1.730 57.511 55.803 -0.035 0.000 0.851 56 Q CB -0.324 28.434 28.738 0.034 0.000 0.911 56 Q HN 0.811 nan 8.270 nan 0.000 0.418 57 W N 0.128 121.401 121.300 -0.045 0.000 2.342 57 W HA -0.113 4.547 4.660 0.000 0.000 0.297 57 W C 1.484 177.965 176.519 -0.063 0.000 1.213 57 W CA 1.186 58.500 57.345 -0.052 0.000 1.251 57 W CB -0.980 28.448 29.460 -0.052 0.000 1.136 57 W HN -0.063 nan 8.180 nan 0.000 0.526 58 V N 2.284 121.574 119.914 -1.040 0.000 2.307 58 V HA -0.273 3.847 4.120 0.001 0.000 0.245 58 V C 2.736 178.537 176.094 -0.488 0.000 1.045 58 V CA 2.357 64.063 62.300 -0.989 0.000 1.024 58 V CB -1.032 30.153 31.823 -1.064 0.000 0.651 58 V HN 0.053 nan 8.190 nan 0.000 0.449 59 K N 0.144 120.332 120.400 -0.354 0.000 2.020 59 K HA -0.243 4.078 4.320 0.001 0.000 0.212 59 K C 1.951 178.457 176.600 -0.156 0.000 1.050 59 K CA 2.033 58.185 56.287 -0.225 0.000 0.929 59 K CB -0.478 31.931 32.500 -0.151 0.000 0.714 59 K HN 0.452 nan 8.250 nan 0.000 0.443 60 D N 0.568 120.910 120.400 -0.097 0.000 2.126 60 D HA -0.201 4.439 4.640 0.001 0.000 0.190 60 D C 1.852 178.155 176.300 0.004 0.000 1.001 60 D CA 1.747 55.737 54.000 -0.017 0.000 0.841 60 D CB -0.379 40.445 40.800 0.040 0.000 0.949 60 D HN 0.269 nan 8.370 nan 0.000 0.446 61 A N 0.494 123.305 122.820 -0.015 0.000 1.898 61 A HA -0.154 4.166 4.320 0.001 0.000 0.216 61 A C 2.314 179.873 177.584 -0.042 0.000 1.181 61 A CA 1.496 53.554 52.037 0.035 0.000 0.620 61 A CB -0.550 18.483 19.000 0.055 0.000 0.819 61 A HN 0.155 nan 8.150 nan 0.000 0.442 62 M N -0.971 118.473 119.600 -0.259 0.000 2.065 62 M HA -0.267 4.213 4.480 0.001 0.000 0.259 62 M C 2.491 178.739 176.300 -0.087 0.000 1.069 62 M CA 1.949 56.998 55.300 -0.419 0.000 1.110 62 M CB -0.671 31.498 32.600 -0.719 0.000 1.328 62 M HN 0.496 nan 8.290 nan 0.000 0.405 63 Q N -0.569 119.201 119.800 -0.051 0.000 2.029 63 Q HA -0.306 4.035 4.340 0.001 0.000 0.209 63 Q C 2.032 178.075 176.000 0.073 0.000 0.999 63 Q CA 2.467 58.282 55.803 0.020 0.000 0.857 63 Q CB -0.576 28.174 28.738 0.019 0.000 0.926 63 Q HN 0.588 nan 8.270 nan 0.000 0.415 64 H N -0.005 119.074 119.070 0.014 0.000 2.319 64 H HA -0.153 4.403 4.556 0.001 0.000 0.299 64 H C 1.756 177.122 175.328 0.064 0.000 1.092 64 H CA 1.531 57.600 56.048 0.036 0.000 1.302 64 H CB -0.148 29.636 29.762 0.036 0.000 1.373 64 H HN 0.116 nan 8.280 nan 0.000 0.497 65 L N 0.891 122.087 121.223 -0.046 0.000 2.083 65 L HA -0.148 4.192 4.340 0.001 0.000 0.209 65 L C 1.870 178.748 176.870 0.014 0.000 1.083 65 L CA 1.710 56.529 54.840 -0.035 0.000 0.752 65 L CB -0.972 41.210 42.059 0.205 0.000 0.899 65 L HN 0.439 nan 8.230 nan 0.000 0.433 66 D N -0.433 120.023 120.400 0.092 0.000 2.097 66 D HA -0.121 4.519 4.640 0.001 0.000 0.197 66 D C 1.357 177.660 176.300 0.004 0.000 0.984 66 D CA 0.794 54.839 54.000 0.075 0.000 0.826 66 D CB -0.028 40.838 40.800 0.109 0.000 0.973 66 D HN 0.242 nan 8.370 nan 0.000 0.460 67 R N 1.284 121.775 120.500 -0.015 0.000 4.980 67 R HA 0.129 4.469 4.340 0.001 0.000 0.190 67 R C 0.408 176.666 176.300 -0.069 0.000 2.095 67 R CA 0.295 56.383 56.100 -0.021 0.000 1.717 67 R CB -0.019 30.289 30.300 0.014 0.000 1.337 67 R HN 0.295 nan 8.270 nan 0.000 0.820 68 Q N 0.000 119.755 119.800 -0.075 0.000 2.315 68 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 68 Q CA 0.000 55.753 55.803 -0.084 0.000 1.022 68 Q CB 0.000 28.630 28.738 -0.180 0.000 1.108 68 Q HN 0.000 nan 8.270 nan 0.000 0.481