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 1b7i_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPINTALTL VMMRSEVVTP VGIPAEDIPR LVSMQVNRAV DATA SEQUENCE PLGTTLMPDM VRGYAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.002 0.000 1.274 0 A CA 0.000 52.038 52.037 0.002 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 1 N N 0.910 119.611 118.700 0.002 0.000 2.714 1 N HA 0.453 5.193 4.740 -0.000 0.000 0.298 1 N C 0.062 175.574 175.510 0.002 0.000 1.298 1 N CA -0.025 53.026 53.050 0.002 0.000 1.007 1 N CB 0.336 38.824 38.487 0.002 0.000 1.318 1 N HN 0.436 nan 8.380 nan 0.000 0.516 2 Q N 1.088 120.889 119.800 0.003 0.000 2.295 2 Q HA 0.554 4.893 4.340 -0.000 0.000 0.259 2 Q C -0.444 175.557 176.000 0.002 0.000 0.976 2 Q CA -0.208 55.597 55.803 0.004 0.000 0.923 2 Q CB 1.138 29.879 28.738 0.005 0.000 1.185 2 Q HN 0.647 nan 8.270 nan 0.000 0.410 3 A N 3.310 126.131 122.820 0.002 0.000 2.304 3 A HA 0.667 4.987 4.320 -0.000 0.000 0.301 3 A C -0.327 177.255 177.584 -0.003 0.000 1.132 3 A CA -0.310 51.726 52.037 -0.001 0.000 0.819 3 A CB 0.875 19.875 19.000 -0.001 0.000 1.094 3 A HN 0.725 nan 8.150 nan 0.000 0.492 4 S N -0.353 115.342 115.700 -0.008 0.000 2.638 4 S HA 0.561 5.030 4.470 -0.000 0.000 0.302 4 S C -0.363 174.225 174.600 -0.020 0.000 1.096 4 S CA -0.606 57.585 58.200 -0.015 0.000 0.953 4 S CB 1.663 64.851 63.200 -0.020 0.000 1.107 4 S HN 0.602 nan 8.310 nan 0.000 0.503 5 V N 2.206 122.101 119.914 -0.033 0.000 2.508 5 V HA 0.345 4.464 4.120 -0.000 0.000 0.281 5 V C -0.309 175.763 176.094 -0.037 0.000 1.041 5 V CA -0.161 62.117 62.300 -0.036 0.000 1.016 5 V CB 0.764 32.554 31.823 -0.054 0.000 0.984 5 V HN 0.598 nan 8.190 nan 0.000 0.478 6 V N 3.828 123.725 119.914 -0.027 0.000 2.656 6 V HA 0.652 4.772 4.120 -0.000 0.000 0.307 6 V C 0.419 176.499 176.094 -0.022 0.000 1.051 6 V CA -0.873 61.413 62.300 -0.024 0.000 0.893 6 V CB 2.014 33.827 31.823 -0.018 0.000 0.999 6 V HN 1.002 nan 8.190 nan 0.000 0.426 7 A N 2.882 125.689 122.820 -0.022 0.000 2.522 7 A HA 0.146 4.465 4.320 -0.000 0.000 0.256 7 A C 1.031 178.607 177.584 -0.014 0.000 1.086 7 A CA 0.240 52.266 52.037 -0.019 0.000 0.763 7 A CB -0.369 18.620 19.000 -0.019 0.000 1.024 7 A HN 0.953 nan 8.150 nan 0.000 0.502 8 N N 1.551 120.244 118.700 -0.012 0.000 2.412 8 N HA -0.021 4.719 4.740 -0.000 0.000 0.184 8 N C 0.238 175.743 175.510 -0.008 0.000 1.101 8 N CA 0.643 53.688 53.050 -0.009 0.000 0.881 8 N CB 0.097 38.580 38.487 -0.008 0.000 0.969 8 N HN 0.919 nan 8.380 nan 0.000 0.459 9 Q N -0.353 119.442 119.800 -0.008 0.000 2.630 9 Q HA 0.226 4.566 4.340 -0.000 0.000 0.295 9 Q C -1.332 174.663 176.000 -0.008 0.000 0.944 9 Q CA -0.848 54.951 55.803 -0.007 0.000 0.766 9 Q CB 1.192 29.927 28.738 -0.006 0.000 1.471 9 Q HN 0.028 nan 8.270 nan 0.000 0.416 10 L N 1.658 122.876 121.223 -0.007 0.000 2.462 10 L HA 0.343 4.683 4.340 -0.000 0.000 0.272 10 L C -1.010 175.855 176.870 -0.008 0.000 1.166 10 L CA -0.060 54.775 54.840 -0.008 0.000 0.880 10 L CB 0.300 42.356 42.059 -0.006 0.000 1.142 10 L HN 0.552 nan 8.230 nan 0.000 0.473 11 I N 7.584 128.148 120.570 -0.009 0.000 2.307 11 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 11 I C -2.013 174.100 176.117 -0.008 0.000 1.021 11 I CA -2.087 59.207 61.300 -0.009 0.000 1.224 11 I CB 0.987 38.979 38.000 -0.013 0.000 1.376 11 I HN 0.515 nan 8.210 nan 0.000 0.470 12 P HA 0.087 nan 4.420 nan 0.000 0.269 12 P C 0.076 177.374 177.300 -0.004 0.000 1.215 12 P CA -0.285 62.813 63.100 -0.004 0.000 0.780 12 P CB 0.797 32.495 31.700 -0.003 0.000 0.898 13 I N 2.431 122.999 120.570 -0.003 0.000 2.872 13 I HA -0.126 4.043 4.170 -0.000 0.000 0.291 13 I C 0.314 176.430 176.117 -0.001 0.000 1.216 13 I CA 0.448 61.747 61.300 -0.002 0.000 1.424 13 I CB -0.091 37.908 38.000 -0.002 0.000 1.351 13 I HN 0.452 nan 8.210 nan 0.000 0.592 14 N N 3.275 121.975 118.700 0.001 0.000 2.735 14 N HA -0.163 4.576 4.740 -0.000 0.000 0.248 14 N C -0.908 174.603 175.510 0.002 0.000 1.083 14 N CA 1.176 54.227 53.050 0.003 0.000 0.703 14 N CB -1.476 37.012 38.487 0.003 0.000 1.005 14 N HN 0.621 nan 8.380 nan 0.000 0.550 15 T N -0.204 114.351 114.554 0.001 0.000 2.824 15 T HA 0.661 5.010 4.350 -0.000 0.000 0.282 15 T C 0.320 175.022 174.700 0.002 0.000 0.993 15 T CA -0.273 61.828 62.100 0.001 0.000 0.967 15 T CB 1.807 70.674 68.868 -0.001 0.000 0.960 15 T HN 0.348 nan 8.240 nan 0.000 0.441 16 A N 4.014 126.837 122.820 0.004 0.000 2.524 16 A HA 0.428 4.748 4.320 -0.000 0.000 0.250 16 A C 0.355 177.941 177.584 0.004 0.000 1.078 16 A CA -0.210 51.831 52.037 0.006 0.000 0.761 16 A CB -0.350 18.654 19.000 0.006 0.000 1.012 16 A HN 0.877 nan 8.150 nan 0.000 0.500 17 L N 2.902 124.128 121.223 0.004 0.000 2.453 17 L HA 0.291 4.630 4.340 -0.000 0.000 0.272 17 L C 1.180 178.052 176.870 0.003 0.000 1.182 17 L CA 0.170 55.011 54.840 0.001 0.000 0.858 17 L CB 0.570 42.629 42.059 0.000 0.000 1.120 17 L HN 0.918 nan 8.230 nan 0.000 0.474 18 T N -0.472 114.082 114.554 0.001 0.000 2.930 18 T HA 0.428 4.778 4.350 -0.000 0.000 0.290 18 T C 1.073 175.773 174.700 0.000 0.000 1.052 18 T CA -0.961 61.140 62.100 0.002 0.000 1.017 18 T CB 1.290 70.158 68.868 0.001 0.000 1.137 18 T HN 0.431 nan 8.240 nan 0.000 0.511 19 L N 1.272 122.496 121.223 0.002 0.000 2.127 19 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 19 L C 2.714 179.584 176.870 -0.001 0.000 1.089 19 L CA 0.838 55.678 54.840 0.001 0.000 0.757 19 L CB -0.571 41.489 42.059 0.002 0.000 0.899 19 L HN 0.597 nan 8.230 nan 0.000 0.434 20 V N -0.405 119.508 119.914 -0.001 0.000 2.626 20 V HA -0.260 3.859 4.120 -0.000 0.000 0.252 20 V C 2.226 178.317 176.094 -0.004 0.000 1.067 20 V CA 1.520 63.819 62.300 -0.002 0.000 1.081 20 V CB -0.399 31.423 31.823 -0.002 0.000 0.686 20 V HN 0.463 nan 8.190 nan 0.000 0.468 21 M N -1.172 118.426 119.600 -0.005 0.000 2.595 21 M HA 0.159 4.639 4.480 -0.000 0.000 0.248 21 M C 0.353 176.647 176.300 -0.010 0.000 1.119 21 M CA 1.120 56.416 55.300 -0.007 0.000 1.079 21 M CB 0.040 32.635 32.600 -0.008 0.000 1.472 21 M HN 0.231 nan 8.290 nan 0.000 0.501 22 M N 1.089 120.683 119.600 -0.009 0.000 2.197 22 M HA 0.383 4.863 4.480 -0.000 0.000 0.301 22 M C -0.329 175.966 176.300 -0.010 0.000 0.987 22 M CA -0.467 54.826 55.300 -0.012 0.000 0.921 22 M CB 2.098 34.690 32.600 -0.013 0.000 1.569 22 M HN 0.118 nan 8.290 nan 0.000 0.431 23 R N 0.792 121.286 120.500 -0.011 0.000 2.875 23 R HA 0.831 5.171 4.340 -0.000 0.000 0.251 23 R C -0.688 175.606 176.300 -0.010 0.000 1.123 23 R CA -0.861 55.233 56.100 -0.009 0.000 1.064 23 R CB 1.644 31.939 30.300 -0.008 0.000 1.205 23 R HN 0.524 nan 8.270 nan 0.000 0.503 24 S N -0.658 115.038 115.700 -0.007 0.000 2.482 24 S HA 0.367 4.836 4.470 -0.000 0.000 0.303 24 S C -1.144 173.452 174.600 -0.006 0.000 1.091 24 S CA -0.574 57.622 58.200 -0.007 0.000 1.057 24 S CB 1.160 64.358 63.200 -0.004 0.000 1.031 24 S HN 0.652 nan 8.310 nan 0.000 0.485 25 E N 2.676 122.871 120.200 -0.007 0.000 2.390 25 E HA 0.410 4.759 4.350 -0.000 0.000 0.280 25 E C -1.732 174.864 176.600 -0.006 0.000 0.992 25 E CA -0.764 55.633 56.400 -0.006 0.000 0.790 25 E CB 1.899 31.594 29.700 -0.008 0.000 1.248 25 E HN 0.489 nan 8.360 nan 0.000 0.447 26 V N 3.909 123.820 119.914 -0.004 0.000 2.389 26 V HA 0.280 4.400 4.120 -0.000 0.000 0.264 26 V C 0.136 176.227 176.094 -0.005 0.000 1.049 26 V CA -0.168 62.130 62.300 -0.004 0.000 0.932 26 V CB 0.348 32.169 31.823 -0.002 0.000 1.011 26 V HN 0.437 nan 8.190 nan 0.000 0.475 27 V N 2.389 122.300 119.914 -0.006 0.000 3.102 27 V HA 0.992 5.112 4.120 -0.000 0.000 0.312 27 V C -0.249 175.841 176.094 -0.006 0.000 1.135 27 V CA -0.647 61.649 62.300 -0.007 0.000 1.022 27 V CB 2.371 34.188 31.823 -0.009 0.000 1.056 27 V HN 0.771 nan 8.190 nan 0.000 0.436 28 T N -0.149 114.402 114.554 -0.006 0.000 2.916 28 T HA 0.743 5.092 4.350 -0.000 0.000 0.298 28 T C -2.208 172.489 174.700 -0.005 0.000 1.031 28 T CA -1.002 61.095 62.100 -0.005 0.000 0.993 28 T CB 1.313 70.179 68.868 -0.003 0.000 1.045 28 T HN 1.031 nan 8.240 nan 0.000 0.454 29 P HA 0.337 nan 4.420 nan 0.000 0.272 29 P C -0.437 176.859 177.300 -0.007 0.000 1.240 29 P CA -0.516 62.581 63.100 -0.005 0.000 0.791 29 P CB 0.468 32.165 31.700 -0.004 0.000 0.978 30 V N 0.761 120.673 119.914 -0.004 0.000 2.614 30 V HA 0.415 4.535 4.120 -0.000 0.000 0.291 30 V C 1.230 177.318 176.094 -0.010 0.000 1.049 30 V CA 0.719 63.016 62.300 -0.005 0.000 1.038 30 V CB 0.646 32.470 31.823 0.001 0.000 0.980 30 V HN 0.985 nan 8.190 nan 0.000 0.481 31 G N 3.811 112.600 108.800 -0.018 0.000 3.039 31 G HA2 0.551 4.511 3.960 -0.000 0.000 0.159 31 G HA3 0.551 4.511 3.960 -0.000 0.000 0.159 31 G C -0.149 174.727 174.900 -0.040 0.000 1.284 31 G CA -1.043 44.036 45.100 -0.035 0.000 0.996 31 G HN 0.574 nan 8.290 nan 0.000 0.592 32 I N 3.266 123.784 120.570 -0.087 0.000 2.683 32 I HA 0.117 4.287 4.170 -0.000 0.000 0.286 32 I C -1.633 174.463 176.117 -0.034 0.000 1.175 32 I CA -1.159 60.082 61.300 -0.100 0.000 1.429 32 I CB 1.092 38.933 38.000 -0.265 0.000 1.371 32 I HN 0.189 nan 8.210 nan 0.000 0.569 33 P HA -0.051 nan 4.420 nan 0.000 0.265 33 P C 0.224 177.533 177.300 0.014 0.000 1.193 33 P CA -0.025 63.087 63.100 0.020 0.000 0.765 33 P CB 0.861 32.585 31.700 0.040 0.000 0.823 34 A N 4.271 127.095 122.820 0.006 0.000 2.024 34 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 34 A C 1.825 179.417 177.584 0.013 0.000 1.164 34 A CA 1.344 53.383 52.037 0.004 0.000 0.643 34 A CB -0.930 18.071 19.000 0.002 0.000 0.806 34 A HN 0.667 nan 8.150 nan 0.000 0.451 35 E N 0.079 120.291 120.200 0.020 0.000 2.409 35 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 35 E C 0.066 176.687 176.600 0.036 0.000 1.024 35 E CA 1.203 57.618 56.400 0.024 0.000 0.861 35 E CB -0.448 29.266 29.700 0.024 0.000 0.788 35 E HN 0.486 nan 8.360 nan 0.000 0.521 36 D N 0.796 121.226 120.400 0.050 0.000 2.349 36 D HA 0.141 4.781 4.640 -0.000 0.000 0.224 36 D C 1.787 178.123 176.300 0.059 0.000 1.029 36 D CA -0.011 54.035 54.000 0.078 0.000 0.879 36 D CB -0.102 40.787 40.800 0.148 0.000 0.906 36 D HN 0.242 nan 8.370 nan 0.000 0.528 37 I N 1.429 122.017 120.570 0.030 0.000 2.151 37 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 37 I C -0.609 175.523 176.117 0.025 0.000 1.080 37 I CA 1.281 62.592 61.300 0.019 0.000 1.339 37 I CB -1.186 36.819 38.000 0.008 0.000 1.039 37 I HN 0.043 nan 8.210 nan 0.000 0.409 38 P HA -0.169 nan 4.420 nan 0.000 0.216 38 P C 1.446 178.765 177.300 0.032 0.000 1.150 38 P CA 1.539 64.653 63.100 0.024 0.000 0.843 38 P CB -0.117 31.595 31.700 0.021 0.000 0.787 39 R N -0.721 119.807 120.500 0.047 0.000 2.096 39 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 39 R C 2.228 178.573 176.300 0.073 0.000 1.127 39 R CA 1.066 57.203 56.100 0.062 0.000 0.968 39 R CB -0.897 29.459 30.300 0.094 0.000 0.861 39 R HN 0.263 nan 8.270 nan 0.000 0.440 40 L N 0.968 122.235 121.223 0.073 0.000 2.395 40 L HA 0.013 4.353 4.340 -0.000 0.000 0.218 40 L C 0.543 177.436 176.870 0.038 0.000 1.130 40 L CA -0.006 54.872 54.840 0.063 0.000 0.826 40 L CB -0.025 42.053 42.059 0.031 0.000 0.941 40 L HN -0.068 nan 8.230 nan 0.000 0.451 41 V N 0.499 120.430 119.914 0.029 0.000 2.617 41 V HA -0.088 4.032 4.120 -0.000 0.000 0.304 41 V C 1.322 177.429 176.094 0.021 0.000 1.040 41 V CA 0.936 63.247 62.300 0.019 0.000 1.149 41 V CB 0.985 32.818 31.823 0.016 0.000 0.914 41 V HN 0.592 nan 8.190 nan 0.000 0.487 42 S N 1.985 117.695 115.700 0.016 0.000 2.929 42 S HA -0.207 4.262 4.470 -0.000 0.000 0.271 42 S C 0.329 174.941 174.600 0.020 0.000 1.295 42 S CA 1.303 59.513 58.200 0.016 0.000 1.277 42 S CB -1.098 62.111 63.200 0.014 0.000 1.557 42 S HN 0.707 nan 8.310 nan 0.000 0.666 43 M N 1.104 120.720 119.600 0.028 0.000 2.247 43 M HA 0.282 4.761 4.480 -0.000 0.000 0.326 43 M C 0.607 176.920 176.300 0.022 0.000 1.134 43 M CA 0.472 55.793 55.300 0.034 0.000 1.136 43 M CB 0.436 33.072 32.600 0.059 0.000 1.454 43 M HN 0.186 nan 8.290 nan 0.000 0.467 44 Q N 1.024 120.837 119.800 0.022 0.000 2.266 44 Q HA 0.553 4.892 4.340 -0.000 0.000 0.261 44 Q C -0.859 175.146 176.000 0.010 0.000 0.985 44 Q CA -0.921 54.890 55.803 0.013 0.000 0.873 44 Q CB 2.368 31.113 28.738 0.012 0.000 1.306 44 Q HN 0.625 nan 8.270 nan 0.000 0.447 45 V N -0.181 119.734 119.914 0.001 0.000 2.785 45 V HA 0.246 4.366 4.120 -0.000 0.000 0.300 45 V C 0.414 176.508 176.094 0.000 0.000 1.062 45 V CA -0.611 61.686 62.300 -0.004 0.000 1.029 45 V CB 1.105 32.920 31.823 -0.013 0.000 1.024 45 V HN 0.926 nan 8.190 nan 0.000 0.477 46 N N 1.362 120.062 118.700 0.000 0.000 2.270 46 N HA 0.135 4.874 4.740 -0.000 0.000 0.198 46 N C 0.246 175.755 175.510 -0.000 0.000 1.117 46 N CA -0.295 52.756 53.050 0.003 0.000 0.845 46 N CB 0.023 38.514 38.487 0.007 0.000 0.980 46 N HN 0.943 nan 8.380 nan 0.000 0.486 47 R N -2.119 118.378 120.500 -0.004 0.000 2.692 47 R HA 0.695 5.035 4.340 -0.000 0.000 0.269 47 R C -1.548 174.748 176.300 -0.007 0.000 1.030 47 R CA -0.943 55.154 56.100 -0.005 0.000 0.882 47 R CB 0.559 30.855 30.300 -0.006 0.000 1.250 47 R HN -0.086 nan 8.270 nan 0.000 0.465 48 A N 1.551 124.367 122.820 -0.007 0.000 2.488 48 A HA 0.421 4.741 4.320 -0.000 0.000 0.249 48 A C -0.150 177.428 177.584 -0.010 0.000 1.083 48 A CA -0.337 51.696 52.037 -0.007 0.000 0.768 48 A CB 0.486 19.483 19.000 -0.006 0.000 1.017 48 A HN 0.394 nan 8.150 nan 0.000 0.496 49 V N 6.275 126.181 119.914 -0.012 0.000 2.326 49 V HA 0.266 4.385 4.120 -0.000 0.000 0.281 49 V C -2.274 173.812 176.094 -0.013 0.000 1.015 49 V CA -1.477 60.814 62.300 -0.015 0.000 0.823 49 V CB 1.232 33.042 31.823 -0.021 0.000 1.009 49 V HN 0.770 nan 8.190 nan 0.000 0.436 50 P HA 0.063 nan 4.420 nan 0.000 0.268 50 P C -0.166 177.128 177.300 -0.011 0.000 1.208 50 P CA -0.405 62.689 63.100 -0.010 0.000 0.777 50 P CB 0.499 32.194 31.700 -0.009 0.000 0.875 51 L N 2.276 123.494 121.223 -0.009 0.000 2.578 51 L HA 0.208 4.548 4.340 -0.000 0.000 0.279 51 L C 1.383 178.247 176.870 -0.010 0.000 1.227 51 L CA 1.979 56.814 54.840 -0.009 0.000 0.900 51 L CB -1.170 40.885 42.059 -0.007 0.000 1.144 51 L HN 0.767 nan 8.230 nan 0.000 0.496 52 G N 2.056 110.849 108.800 -0.011 0.000 2.179 52 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 52 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 52 G C 0.508 175.400 174.900 -0.013 0.000 0.977 52 G CA 0.376 45.469 45.100 -0.011 0.000 0.641 52 G HN 0.884 nan 8.290 nan 0.000 0.533 53 T N 2.295 116.840 114.554 -0.015 0.000 2.884 53 T HA 0.472 4.822 4.350 -0.000 0.000 0.298 53 T C 0.706 175.392 174.700 -0.024 0.000 0.998 53 T CA 0.652 62.741 62.100 -0.018 0.000 1.124 53 T CB 1.169 70.025 68.868 -0.019 0.000 0.931 53 T HN 0.245 nan 8.240 nan 0.000 0.531 54 T N 4.714 119.253 114.554 -0.025 0.000 2.834 54 T HA 0.191 4.541 4.350 -0.000 0.000 0.298 54 T C 0.336 175.009 174.700 -0.045 0.000 0.966 54 T CA -0.582 61.499 62.100 -0.032 0.000 1.141 54 T CB 0.016 68.868 68.868 -0.028 0.000 0.905 54 T HN 0.205 nan 8.240 nan 0.000 0.535 55 L N 4.992 126.179 121.223 -0.060 0.000 2.418 55 L HA 0.266 4.606 4.340 -0.000 0.000 0.274 55 L C 0.475 177.278 176.870 -0.111 0.000 1.135 55 L CA 0.523 55.311 54.840 -0.087 0.000 0.870 55 L CB 0.205 42.199 42.059 -0.109 0.000 1.154 55 L HN 0.470 nan 8.230 nan 0.000 0.462 56 M N 5.037 124.574 119.600 -0.104 0.000 2.472 56 M HA 0.356 4.836 4.480 -0.000 0.000 0.331 56 M C -1.423 174.791 176.300 -0.144 0.000 1.170 56 M CA -2.309 52.931 55.300 -0.098 0.000 1.009 56 M CB 1.198 33.767 32.600 -0.051 0.000 1.672 56 M HN 0.191 nan 8.290 nan 0.000 0.453 57 P HA -0.210 nan 4.420 nan 0.000 0.216 57 P C 0.665 177.971 177.300 0.011 0.000 1.154 57 P CA 1.594 64.638 63.100 -0.094 0.000 0.865 57 P CB -0.043 31.734 31.700 0.128 0.000 0.789 58 D N -1.494 118.914 120.400 0.012 0.000 2.371 58 D HA -0.116 4.524 4.640 -0.000 0.000 0.221 58 D C 1.443 177.746 176.300 0.005 0.000 0.986 58 D CA 0.874 54.889 54.000 0.024 0.000 0.899 58 D CB -0.897 39.913 40.800 0.017 0.000 0.902 58 D HN 0.265 nan 8.370 nan 0.000 0.530 59 M N 0.093 119.678 119.600 -0.026 0.000 2.502 59 M HA 0.111 4.591 4.480 -0.000 0.000 0.243 59 M C -0.034 176.252 176.300 -0.023 0.000 1.130 59 M CA 0.154 55.437 55.300 -0.028 0.000 1.055 59 M CB 1.167 33.740 32.600 -0.046 0.000 1.457 59 M HN -0.213 nan 8.290 nan 0.000 0.488 60 V N 1.749 121.652 119.914 -0.019 0.000 2.384 60 V HA 0.318 4.438 4.120 -0.000 0.000 0.287 60 V C 0.171 176.306 176.094 0.068 0.000 1.020 60 V CA -0.938 61.367 62.300 0.009 0.000 0.850 60 V CB 1.393 33.195 31.823 -0.036 0.000 0.987 60 V HN 0.256 nan 8.190 nan 0.000 0.436 61 R N 3.228 123.759 120.500 0.051 0.000 2.449 61 R HA 0.391 4.731 4.340 -0.000 0.000 0.296 61 R C 1.308 177.651 176.300 0.071 0.000 1.047 61 R CA 0.733 56.865 56.100 0.053 0.000 1.018 61 R CB 0.382 30.702 30.300 0.033 0.000 0.962 61 R HN 1.165 nan 8.270 nan 0.000 0.428 62 G N 2.229 111.071 108.800 0.069 0.000 2.176 62 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.253 62 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.253 62 G C -0.198 174.747 174.900 0.075 0.000 0.979 62 G CA 0.137 45.270 45.100 0.055 0.000 0.641 62 G HN 0.681 nan 8.290 nan 0.000 0.530 63 Y N 1.561 121.861 120.300 -0.000 0.000 2.377 63 Y HA 0.525 5.075 4.550 -0.000 0.000 0.330 63 Y C 0.247 176.147 175.900 -0.000 0.000 1.108 63 Y CA 0.048 58.148 58.100 -0.000 0.000 1.308 63 Y CB 0.868 39.328 38.460 -0.000 0.000 1.216 63 Y HN 0.803 nan 8.280 nan 0.000 0.518 64 A N 5.294 127.732 122.820 -0.637 0.000 2.437 64 A HA 0.799 5.118 4.320 -0.000 0.000 0.293 64 A C -1.036 176.102 177.584 -0.745 0.000 1.038 64 A CA -0.291 51.457 52.037 -0.482 0.000 0.708 64 A CB 0.550 19.422 19.000 -0.214 0.000 1.251 64 A HN 1.081 nan 8.150 nan 0.000 0.409 65 A N 0.000 122.473 122.820 -0.578 0.000 2.254 65 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 65 A CA 0.000 51.831 52.037 -0.343 0.000 0.836 65 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486