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 6msi_1_A DATA FIRST_RESID 0 DATA SEQUENCE MAQASVVANQ LIPINTRLTL VMMRSEVVTP VGIPAEDIPA LVSMQVNRAV DATA SEQUENCE PLGTTLMPDM VKGYAA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.301 176.300 0.001 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.600 32.600 0.000 0.000 1.302 1 A N -0.378 122.443 122.820 0.002 0.000 2.263 1 A HA 0.483 4.802 4.320 -0.001 0.000 0.200 1 A C 0.634 178.220 177.584 0.003 0.000 1.428 1 A CA 0.303 52.341 52.037 0.002 0.000 1.050 1 A CB 0.406 19.408 19.000 0.003 0.000 1.226 1 A HN 1.002 nan 8.150 nan 0.000 0.501 2 Q N 1.127 120.929 119.800 0.003 0.000 2.297 2 Q HA 0.511 4.850 4.340 -0.001 0.000 0.267 2 Q C -0.139 175.863 176.000 0.002 0.000 1.006 2 Q CA 0.241 56.047 55.803 0.004 0.000 0.896 2 Q CB 1.132 29.874 28.738 0.006 0.000 1.186 2 Q HN 0.465 nan 8.270 nan 0.000 0.392 3 A N 2.883 125.705 122.820 0.002 0.000 2.306 3 A HA 0.659 4.979 4.320 -0.001 0.000 0.314 3 A C -0.254 177.329 177.584 -0.002 0.000 1.164 3 A CA -0.375 51.662 52.037 -0.001 0.000 0.822 3 A CB 0.927 19.927 19.000 -0.001 0.000 1.130 3 A HN 0.685 nan 8.150 nan 0.000 0.496 4 S N -0.251 115.445 115.700 -0.008 0.000 2.689 4 S HA 0.555 5.025 4.470 -0.001 0.000 0.306 4 S C -0.257 174.330 174.600 -0.021 0.000 1.104 4 S CA -0.612 57.579 58.200 -0.015 0.000 0.973 4 S CB 1.624 64.813 63.200 -0.018 0.000 1.121 4 S HN 0.593 nan 8.310 nan 0.000 0.523 5 V N 2.214 122.108 119.914 -0.033 0.000 2.508 5 V HA 0.320 4.440 4.120 -0.001 0.000 0.281 5 V C -0.310 175.761 176.094 -0.038 0.000 1.041 5 V CA -0.106 62.171 62.300 -0.039 0.000 1.016 5 V CB 0.724 32.511 31.823 -0.060 0.000 0.984 5 V HN 0.595 nan 8.190 nan 0.000 0.478 6 V N 3.986 123.882 119.914 -0.029 0.000 2.656 6 V HA 0.650 4.769 4.120 -0.001 0.000 0.307 6 V C 0.394 176.473 176.094 -0.024 0.000 1.051 6 V CA -0.860 61.425 62.300 -0.026 0.000 0.893 6 V CB 2.019 33.831 31.823 -0.018 0.000 0.999 6 V HN 1.001 nan 8.190 nan 0.000 0.426 7 A N 2.965 125.771 122.820 -0.024 0.000 2.522 7 A HA 0.154 4.474 4.320 -0.001 0.000 0.256 7 A C 1.021 178.596 177.584 -0.015 0.000 1.086 7 A CA 0.237 52.261 52.037 -0.020 0.000 0.763 7 A CB -0.315 18.674 19.000 -0.020 0.000 1.024 7 A HN 0.953 nan 8.150 nan 0.000 0.502 8 N N 1.390 120.082 118.700 -0.013 0.000 2.412 8 N HA -0.020 4.719 4.740 -0.001 0.000 0.184 8 N C 0.205 175.710 175.510 -0.009 0.000 1.101 8 N CA 0.592 53.636 53.050 -0.010 0.000 0.881 8 N CB 0.077 38.558 38.487 -0.009 0.000 0.969 8 N HN 0.911 nan 8.380 nan 0.000 0.459 9 Q N -0.386 119.408 119.800 -0.010 0.000 2.685 9 Q HA 0.195 4.535 4.340 -0.001 0.000 0.301 9 Q C -1.221 174.773 176.000 -0.009 0.000 0.924 9 Q CA -0.833 54.965 55.803 -0.008 0.000 0.755 9 Q CB 0.986 29.720 28.738 -0.007 0.000 1.470 9 Q HN -0.125 nan 8.270 nan 0.000 0.434 10 L N 2.233 123.451 121.223 -0.008 0.000 2.462 10 L HA 0.349 4.689 4.340 -0.001 0.000 0.272 10 L C -0.933 175.932 176.870 -0.008 0.000 1.166 10 L CA 0.175 55.010 54.840 -0.008 0.000 0.880 10 L CB 0.038 42.093 42.059 -0.007 0.000 1.142 10 L HN 0.653 nan 8.230 nan 0.000 0.473 11 I N 7.871 128.435 120.570 -0.010 0.000 2.306 11 I HA 0.265 4.434 4.170 -0.001 0.000 0.288 11 I C -2.030 174.082 176.117 -0.009 0.000 1.036 11 I CA -1.934 59.360 61.300 -0.010 0.000 1.221 11 I CB 1.301 39.293 38.000 -0.014 0.000 1.385 11 I HN 0.473 nan 8.210 nan 0.000 0.472 12 P HA 0.064 nan 4.420 nan 0.000 0.269 12 P C 0.129 177.426 177.300 -0.005 0.000 1.215 12 P CA -0.291 62.806 63.100 -0.005 0.000 0.780 12 P CB 0.783 32.481 31.700 -0.004 0.000 0.898 13 I N 2.070 122.638 120.570 -0.004 0.000 2.775 13 I HA -0.171 3.998 4.170 -0.001 0.000 0.290 13 I C 0.433 176.549 176.117 -0.002 0.000 1.203 13 I CA 0.699 61.997 61.300 -0.003 0.000 1.433 13 I CB -0.427 37.571 38.000 -0.002 0.000 1.354 13 I HN 0.604 nan 8.210 nan 0.000 0.579 14 N N 2.120 120.819 118.700 -0.001 0.000 2.878 14 N HA -0.173 4.566 4.740 -0.001 0.000 0.247 14 N C -0.425 175.085 175.510 0.000 0.000 1.021 14 N CA 0.794 53.844 53.050 0.001 0.000 0.873 14 N CB -1.227 37.261 38.487 0.001 0.000 1.128 14 N HN 0.638 nan 8.380 nan 0.000 0.571 15 T N 1.262 115.815 114.554 -0.001 0.000 2.901 15 T HA 0.150 4.499 4.350 -0.001 0.000 0.301 15 T C 0.642 175.341 174.700 -0.001 0.000 1.012 15 T CA -0.068 62.031 62.100 -0.002 0.000 1.135 15 T CB 0.765 69.630 68.868 -0.004 0.000 0.936 15 T HN 0.076 nan 8.240 nan 0.000 0.539 16 R N 2.468 122.968 120.500 0.001 0.000 2.340 16 R HA 0.286 4.626 4.340 -0.001 0.000 0.300 16 R C -0.102 176.198 176.300 0.000 0.000 1.069 16 R CA -0.514 55.587 56.100 0.003 0.000 0.984 16 R CB 0.474 30.777 30.300 0.004 0.000 1.003 16 R HN 0.524 nan 8.270 nan 0.000 0.459 17 L N 2.696 123.918 121.223 -0.001 0.000 2.453 17 L HA 0.100 4.440 4.340 -0.001 0.000 0.272 17 L C 1.031 177.901 176.870 -0.001 0.000 1.182 17 L CA 0.333 55.170 54.840 -0.004 0.000 0.858 17 L CB 0.570 42.624 42.059 -0.008 0.000 1.120 17 L HN 0.737 nan 8.230 nan 0.000 0.474 18 T N -0.680 113.873 114.554 -0.003 0.000 2.942 18 T HA 0.428 4.778 4.350 -0.001 0.000 0.289 18 T C 1.088 175.786 174.700 -0.003 0.000 1.044 18 T CA -0.958 61.141 62.100 -0.001 0.000 1.023 18 T CB 1.249 70.116 68.868 -0.001 0.000 1.123 18 T HN 0.432 nan 8.240 nan 0.000 0.512 19 L N 1.266 122.488 121.223 -0.001 0.000 2.127 19 L HA -0.079 4.261 4.340 -0.001 0.000 0.211 19 L C 2.798 179.666 176.870 -0.003 0.000 1.089 19 L CA 1.448 56.287 54.840 -0.002 0.000 0.757 19 L CB -0.607 41.452 42.059 0.000 0.000 0.899 19 L HN 0.791 nan 8.230 nan 0.000 0.434 20 V N -4.298 115.614 119.914 -0.003 0.000 3.141 20 V HA -0.148 3.971 4.120 -0.001 0.000 0.265 20 V C 1.938 178.028 176.094 -0.006 0.000 1.126 20 V CA 1.011 63.309 62.300 -0.004 0.000 1.141 20 V CB -0.543 31.279 31.823 -0.003 0.000 0.743 20 V HN 0.399 nan 8.190 nan 0.000 0.492 21 M N -0.098 119.498 119.600 -0.007 0.000 2.595 21 M HA 0.358 4.838 4.480 -0.001 0.000 0.248 21 M C 0.396 176.688 176.300 -0.013 0.000 1.119 21 M CA 0.959 56.254 55.300 -0.010 0.000 1.079 21 M CB 0.078 32.672 32.600 -0.011 0.000 1.472 21 M HN 0.341 nan 8.290 nan 0.000 0.501 22 M N 0.985 120.577 119.600 -0.012 0.000 2.197 22 M HA 0.388 4.867 4.480 -0.001 0.000 0.301 22 M C -0.351 175.942 176.300 -0.012 0.000 0.987 22 M CA -0.485 54.806 55.300 -0.016 0.000 0.921 22 M CB 2.203 34.792 32.600 -0.018 0.000 1.569 22 M HN 0.108 nan 8.290 nan 0.000 0.431 23 R N 0.728 121.220 120.500 -0.013 0.000 2.923 23 R HA 0.812 5.151 4.340 -0.001 0.000 0.252 23 R C -0.777 175.516 176.300 -0.012 0.000 1.130 23 R CA -0.866 55.227 56.100 -0.010 0.000 1.043 23 R CB 1.690 31.984 30.300 -0.009 0.000 1.205 23 R HN 0.517 nan 8.270 nan 0.000 0.495 24 S N -0.551 115.144 115.700 -0.008 0.000 2.454 24 S HA 0.324 4.793 4.470 -0.001 0.000 0.306 24 S C -1.150 173.446 174.600 -0.007 0.000 1.100 24 S CA -0.560 57.635 58.200 -0.008 0.000 1.087 24 S CB 0.878 64.076 63.200 -0.004 0.000 1.019 24 S HN 0.626 nan 8.310 nan 0.000 0.480 25 E N 2.499 122.694 120.200 -0.008 0.000 2.375 25 E HA 0.430 4.780 4.350 -0.001 0.000 0.280 25 E C -1.401 175.195 176.600 -0.006 0.000 0.972 25 E CA -0.918 55.478 56.400 -0.007 0.000 0.782 25 E CB 1.856 31.551 29.700 -0.008 0.000 1.229 25 E HN 0.576 nan 8.360 nan 0.000 0.439 26 V N 1.739 121.650 119.914 -0.004 0.000 2.368 26 V HA 0.696 4.816 4.120 -0.001 0.000 0.266 26 V C -0.094 175.997 176.094 -0.004 0.000 1.045 26 V CA -0.276 62.022 62.300 -0.003 0.000 0.899 26 V CB 0.275 32.097 31.823 -0.002 0.000 1.006 26 V HN 0.438 nan 8.190 nan 0.000 0.470 27 V N 1.870 121.781 119.914 -0.005 0.000 3.078 27 V HA 0.880 5.000 4.120 -0.001 0.000 0.311 27 V C -0.182 175.909 176.094 -0.005 0.000 1.138 27 V CA -0.463 61.834 62.300 -0.006 0.000 1.007 27 V CB 1.985 33.803 31.823 -0.008 0.000 1.045 27 V HN 0.833 nan 8.190 nan 0.000 0.432 28 T N 2.911 117.463 114.554 -0.004 0.000 2.848 28 T HA 0.679 5.028 4.350 -0.001 0.000 0.285 28 T C -2.286 172.411 174.700 -0.004 0.000 0.995 28 T CA -0.580 61.518 62.100 -0.003 0.000 0.970 28 T CB 1.475 70.342 68.868 -0.002 0.000 0.976 28 T HN 1.026 nan 8.240 nan 0.000 0.441 29 P HA 0.328 nan 4.420 nan 0.000 0.271 29 P C -0.568 176.729 177.300 -0.004 0.000 1.233 29 P CA -0.461 62.637 63.100 -0.003 0.000 0.789 29 P CB 0.492 32.191 31.700 -0.002 0.000 0.951 30 V N 0.344 120.257 119.914 -0.001 0.000 2.686 30 V HA 0.469 4.589 4.120 -0.001 0.000 0.295 30 V C 1.200 177.290 176.094 -0.005 0.000 1.055 30 V CA 0.599 62.898 62.300 -0.002 0.000 1.050 30 V CB 0.760 32.586 31.823 0.004 0.000 0.984 30 V HN 1.000 nan 8.190 nan 0.000 0.482 31 G N 2.954 111.746 108.800 -0.014 0.000 3.135 31 G HA2 0.568 4.528 3.960 -0.001 0.000 0.159 31 G HA3 0.568 4.528 3.960 -0.001 0.000 0.159 31 G C -0.230 174.651 174.900 -0.032 0.000 1.244 31 G CA -1.053 44.030 45.100 -0.028 0.000 0.965 31 G HN 0.571 nan 8.290 nan 0.000 0.599 32 I N 2.500 123.021 120.570 -0.081 0.000 2.683 32 I HA 0.103 4.273 4.170 -0.001 0.000 0.286 32 I C -1.958 174.140 176.117 -0.031 0.000 1.175 32 I CA -1.090 60.153 61.300 -0.095 0.000 1.429 32 I CB 1.205 39.039 38.000 -0.278 0.000 1.371 32 I HN 0.109 nan 8.210 nan 0.000 0.569 33 P HA -0.037 nan 4.420 nan 0.000 0.265 33 P C 0.256 177.563 177.300 0.012 0.000 1.193 33 P CA 0.077 63.191 63.100 0.023 0.000 0.765 33 P CB 0.854 32.581 31.700 0.045 0.000 0.823 34 A N 3.897 126.720 122.820 0.004 0.000 2.032 34 A HA -0.249 4.071 4.320 -0.001 0.000 0.221 34 A C 1.759 179.349 177.584 0.009 0.000 1.165 34 A CA 1.745 53.782 52.037 0.001 0.000 0.645 34 A CB -0.972 18.028 19.000 0.000 0.000 0.807 34 A HN 0.524 nan 8.150 nan 0.000 0.453 35 E N 0.595 120.806 120.200 0.017 0.000 2.204 35 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 35 E C 0.954 177.573 176.600 0.031 0.000 0.990 35 E CA 1.279 57.692 56.400 0.022 0.000 0.821 35 E CB -0.241 29.473 29.700 0.024 0.000 0.750 35 E HN 0.566 nan 8.360 nan 0.000 0.477 36 D N -0.227 120.200 120.400 0.045 0.000 2.363 36 D HA 0.024 4.664 4.640 -0.001 0.000 0.226 36 D C 1.516 177.845 176.300 0.047 0.000 1.020 36 D CA 0.143 54.184 54.000 0.069 0.000 0.892 36 D CB -0.067 40.812 40.800 0.132 0.000 0.900 36 D HN 0.229 nan 8.370 nan 0.000 0.531 37 I N 1.434 122.016 120.570 0.021 0.000 2.145 37 I HA -0.258 3.912 4.170 -0.001 0.000 0.244 37 I C -0.564 175.564 176.117 0.018 0.000 1.075 37 I CA 1.271 62.577 61.300 0.010 0.000 1.332 37 I CB -1.387 36.615 38.000 0.002 0.000 1.033 37 I HN 0.029 nan 8.210 nan 0.000 0.410 38 P HA -0.267 nan 4.420 nan 0.000 0.217 38 P C 1.327 178.645 177.300 0.030 0.000 1.162 38 P CA 2.219 65.332 63.100 0.022 0.000 0.901 38 P CB -0.071 31.641 31.700 0.021 0.000 0.793 39 A N -1.698 121.149 122.820 0.045 0.000 2.168 39 A HA -0.026 4.293 4.320 -0.001 0.000 0.215 39 A C 2.013 179.641 177.584 0.075 0.000 1.152 39 A CA 0.876 52.950 52.037 0.060 0.000 0.716 39 A CB -1.246 17.803 19.000 0.082 0.000 0.794 39 A HN 0.155 nan 8.150 nan 0.000 0.465 40 L N -0.413 120.844 121.223 0.058 0.000 2.477 40 L HA 0.073 4.412 4.340 -0.001 0.000 0.220 40 L C 0.246 177.132 176.870 0.026 0.000 1.106 40 L CA -0.190 54.676 54.840 0.044 0.000 0.851 40 L CB -0.038 42.024 42.059 0.005 0.000 0.994 40 L HN 0.052 nan 8.230 nan 0.000 0.462 41 V N 0.575 120.501 119.914 0.021 0.000 2.599 41 V HA -0.038 4.081 4.120 -0.001 0.000 0.300 41 V C 1.222 177.326 176.094 0.016 0.000 1.034 41 V CA 0.854 63.162 62.300 0.014 0.000 1.115 41 V CB 0.945 32.775 31.823 0.012 0.000 0.934 41 V HN 0.592 nan 8.190 nan 0.000 0.485 42 S N 1.865 117.572 115.700 0.012 0.000 2.857 42 S HA -0.192 4.278 4.470 -0.001 0.000 0.268 42 S C 0.220 174.830 174.600 0.016 0.000 1.297 42 S CA 1.087 59.294 58.200 0.012 0.000 1.280 42 S CB -1.155 62.053 63.200 0.013 0.000 1.562 42 S HN 0.708 nan 8.310 nan 0.000 0.661 43 M N 1.145 120.757 119.600 0.021 0.000 2.274 43 M HA 0.322 4.802 4.480 -0.001 0.000 0.344 43 M C 0.340 176.650 176.300 0.016 0.000 1.161 43 M CA 0.191 55.507 55.300 0.027 0.000 1.126 43 M CB 0.913 33.541 32.600 0.046 0.000 1.522 43 M HN 0.275 nan 8.290 nan 0.000 0.461 44 Q N 2.020 121.831 119.800 0.017 0.000 2.241 44 Q HA 0.500 4.840 4.340 -0.001 0.000 0.254 44 Q C -1.017 174.987 176.000 0.007 0.000 0.917 44 Q CA -0.818 54.991 55.803 0.010 0.000 0.919 44 Q CB 1.406 30.151 28.738 0.011 0.000 1.237 44 Q HN 0.636 nan 8.270 nan 0.000 0.434 45 V N 1.880 121.793 119.914 -0.002 0.000 2.686 45 V HA 0.312 4.432 4.120 -0.001 0.000 0.295 45 V C 0.272 176.364 176.094 -0.002 0.000 1.057 45 V CA -0.488 61.807 62.300 -0.007 0.000 1.012 45 V CB 1.306 33.120 31.823 -0.015 0.000 1.006 45 V HN 0.997 nan 8.190 nan 0.000 0.477 46 N N 2.158 120.857 118.700 -0.001 0.000 2.270 46 N HA 0.135 4.874 4.740 -0.001 0.000 0.198 46 N C 0.238 175.748 175.510 -0.001 0.000 1.117 46 N CA -0.288 52.763 53.050 0.002 0.000 0.845 46 N CB -0.023 38.469 38.487 0.007 0.000 0.980 46 N HN 0.943 nan 8.380 nan 0.000 0.486 47 R N -2.373 118.125 120.500 -0.004 0.000 2.716 47 R HA 0.740 5.079 4.340 -0.001 0.000 0.271 47 R C -1.457 174.838 176.300 -0.008 0.000 1.028 47 R CA -1.035 55.061 56.100 -0.005 0.000 0.883 47 R CB 0.601 30.897 30.300 -0.006 0.000 1.250 47 R HN -0.082 nan 8.270 nan 0.000 0.465 48 A N 1.294 124.110 122.820 -0.007 0.000 2.450 48 A HA 0.439 4.758 4.320 -0.001 0.000 0.255 48 A C -0.172 177.405 177.584 -0.011 0.000 1.096 48 A CA -0.423 51.610 52.037 -0.008 0.000 0.778 48 A CB 0.487 19.483 19.000 -0.006 0.000 1.031 48 A HN 0.383 nan 8.150 nan 0.000 0.494 49 V N 6.248 126.154 119.914 -0.013 0.000 2.313 49 V HA 0.275 4.395 4.120 -0.001 0.000 0.278 49 V C -2.305 173.781 176.094 -0.013 0.000 1.017 49 V CA -1.528 60.763 62.300 -0.016 0.000 0.823 49 V CB 1.187 32.998 31.823 -0.021 0.000 1.010 49 V HN 0.768 nan 8.190 nan 0.000 0.443 50 P HA 0.097 nan 4.420 nan 0.000 0.269 50 P C -0.131 177.162 177.300 -0.011 0.000 1.215 50 P CA -0.465 62.629 63.100 -0.010 0.000 0.780 50 P CB 0.531 32.226 31.700 -0.009 0.000 0.898 51 L N 2.480 123.697 121.223 -0.010 0.000 2.615 51 L HA 0.159 4.499 4.340 -0.001 0.000 0.284 51 L C 1.360 178.224 176.870 -0.010 0.000 1.237 51 L CA 2.105 56.939 54.840 -0.010 0.000 0.905 51 L CB -1.216 40.839 42.059 -0.008 0.000 1.149 51 L HN 0.784 nan 8.230 nan 0.000 0.499 52 G N 1.966 110.759 108.800 -0.011 0.000 2.176 52 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.253 52 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.253 52 G C 0.460 175.352 174.900 -0.013 0.000 0.979 52 G CA 0.297 45.391 45.100 -0.011 0.000 0.641 52 G HN 0.885 nan 8.290 nan 0.000 0.530 53 T N 2.091 116.635 114.554 -0.015 0.000 2.856 53 T HA 0.510 4.859 4.350 -0.001 0.000 0.292 53 T C 0.653 175.339 174.700 -0.023 0.000 0.980 53 T CA 0.482 62.571 62.100 -0.018 0.000 1.091 53 T CB 1.310 70.168 68.868 -0.018 0.000 0.936 53 T HN 0.227 nan 8.240 nan 0.000 0.503 54 T N 4.124 118.664 114.554 -0.024 0.000 2.870 54 T HA 0.197 4.547 4.350 -0.001 0.000 0.300 54 T C 0.297 174.972 174.700 -0.042 0.000 0.989 54 T CA -0.526 61.556 62.100 -0.030 0.000 1.139 54 T CB 0.088 68.941 68.868 -0.025 0.000 0.920 54 T HN 0.210 nan 8.240 nan 0.000 0.537 55 L N 4.960 126.147 121.223 -0.059 0.000 2.361 55 L HA 0.264 4.604 4.340 -0.001 0.000 0.278 55 L C 0.384 177.192 176.870 -0.104 0.000 1.113 55 L CA 0.406 55.196 54.840 -0.084 0.000 0.849 55 L CB 0.315 42.308 42.059 -0.110 0.000 1.155 55 L HN 0.489 nan 8.230 nan 0.000 0.452 56 M N 5.228 124.772 119.600 -0.093 0.000 2.528 56 M HA 0.362 4.842 4.480 -0.001 0.000 0.318 56 M C -1.381 174.844 176.300 -0.124 0.000 1.195 56 M CA -2.469 52.781 55.300 -0.084 0.000 1.000 56 M CB 0.898 33.474 32.600 -0.040 0.000 1.615 56 M HN 0.190 nan 8.290 nan 0.000 0.469 57 P HA -0.197 nan 4.420 nan 0.000 0.216 57 P C 0.635 177.969 177.300 0.057 0.000 1.153 57 P CA 1.520 64.615 63.100 -0.008 0.000 0.858 57 P CB -0.024 31.803 31.700 0.211 0.000 0.789 58 D N -1.428 118.994 120.400 0.036 0.000 2.378 58 D HA -0.113 4.527 4.640 -0.001 0.000 0.227 58 D C 1.390 177.697 176.300 0.011 0.000 1.012 58 D CA 0.850 54.871 54.000 0.034 0.000 0.905 58 D CB -0.773 40.042 40.800 0.025 0.000 0.895 58 D HN 0.272 nan 8.370 nan 0.000 0.532 59 M N 0.066 119.655 119.600 -0.017 0.000 2.465 59 M HA 0.114 4.594 4.480 -0.001 0.000 0.249 59 M C 0.010 176.297 176.300 -0.021 0.000 1.130 59 M CA 0.140 55.426 55.300 -0.024 0.000 1.067 59 M CB 1.288 33.863 32.600 -0.042 0.000 1.394 59 M HN -0.213 nan 8.290 nan 0.000 0.483 60 V N 1.795 121.698 119.914 -0.017 0.000 2.384 60 V HA 0.232 4.351 4.120 -0.001 0.000 0.287 60 V C -0.070 176.062 176.094 0.063 0.000 1.020 60 V CA -1.102 61.201 62.300 0.005 0.000 0.850 60 V CB 1.336 33.131 31.823 -0.047 0.000 0.987 60 V HN 0.187 nan 8.190 nan 0.000 0.436 61 K N 3.352 123.781 120.400 0.047 0.000 2.416 61 K HA 0.426 4.746 4.320 -0.001 0.000 0.283 61 K C 1.218 177.859 176.600 0.068 0.000 1.037 61 K CA 0.758 57.075 56.287 0.050 0.000 0.995 61 K CB 0.561 33.079 32.500 0.031 0.000 0.938 61 K HN 1.110 nan 8.250 nan 0.000 0.475 62 G N 2.505 111.347 108.800 0.069 0.000 2.176 62 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.253 62 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.253 62 G C -0.356 174.595 174.900 0.085 0.000 0.979 62 G CA -0.057 45.078 45.100 0.058 0.000 0.641 62 G HN 0.666 nan 8.290 nan 0.000 0.530 63 Y N 1.623 121.923 120.300 -0.000 0.000 2.436 63 Y HA 0.527 5.077 4.550 -0.000 0.000 0.336 63 Y C 0.226 176.126 175.900 -0.000 0.000 1.049 63 Y CA -0.145 57.955 58.100 -0.000 0.000 1.294 63 Y CB 0.703 39.163 38.460 -0.000 0.000 1.179 63 Y HN 0.845 nan 8.280 nan 0.000 0.520 64 A N 4.997 127.488 122.820 -0.548 0.000 2.437 64 A HA 0.937 5.257 4.320 -0.001 0.000 0.293 64 A C -1.385 175.817 177.584 -0.637 0.000 1.038 64 A CA 0.102 51.844 52.037 -0.491 0.000 0.708 64 A CB 0.800 19.676 19.000 -0.207 0.000 1.251 64 A HN 1.477 nan 8.150 nan 0.000 0.409 65 A N 0.000 122.444 122.820 -0.626 0.000 2.254 65 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 65 A CA 0.000 51.802 52.037 -0.392 0.000 0.836 65 A CB 0.000 18.743 19.000 -0.429 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486