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 3bbx_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 E N 2.991 123.204 120.200 0.022 0.000 1.833 2 E HA 0.037 4.387 4.350 -0.000 0.000 0.258 2 E C -0.356 176.256 176.600 0.020 0.000 1.257 2 E CA 0.757 57.169 56.400 0.021 0.000 1.003 2 E CB 0.001 29.715 29.700 0.023 0.000 1.068 2 E HN 0.755 nan 8.360 nan 0.000 0.422 3 T N 5.096 119.661 114.554 0.019 0.000 1.078 3 T HA -0.172 4.178 4.350 -0.000 0.000 0.725 3 T C 0.333 175.038 174.700 0.009 0.000 0.986 3 T CA 0.403 62.513 62.100 0.016 0.000 3.841 3 T CB -0.656 68.222 68.868 0.017 0.000 2.111 3 T HN 0.396 nan 8.240 nan 0.000 0.364 4 I N 3.037 123.610 120.570 0.005 0.000 3.869 4 I HA 0.881 5.051 4.170 -0.000 0.000 0.260 4 I C 1.352 177.461 176.117 -0.012 0.000 1.160 4 I CA -0.460 60.835 61.300 -0.008 0.000 1.248 4 I CB 0.500 38.497 38.000 -0.005 0.000 1.393 4 I HN 0.732 nan 8.210 nan 0.000 0.473 5 A N -0.723 122.085 122.820 -0.020 0.000 1.595 5 A HA 0.141 4.461 4.320 -0.000 0.000 0.199 5 A C 0.289 177.874 177.584 0.002 0.000 1.987 5 A CA 0.591 52.623 52.037 -0.008 0.000 1.632 5 A CB -0.312 18.681 19.000 -0.011 0.000 1.535 5 A HN 0.760 nan 8.150 nan 0.000 0.299 6 K N -1.043 119.344 120.400 -0.020 0.000 2.238 6 K HA -0.252 4.068 4.320 -0.000 0.000 0.375 6 K C 0.080 176.757 176.600 0.128 0.000 1.602 6 K CA 1.756 58.043 56.287 0.000 0.000 0.888 6 K CB -1.013 31.460 32.500 -0.045 0.000 1.136 6 K HN 0.989 nan 8.250 nan 0.000 0.859 7 H N 0.106 119.205 119.070 0.049 0.000 3.681 7 H HA 0.653 5.209 4.556 -0.000 0.000 0.332 7 H C -1.196 174.251 175.328 0.199 0.000 1.668 7 H CA -0.565 55.541 56.048 0.097 0.000 1.170 7 H CB 1.537 31.351 29.762 0.087 0.000 1.645 7 H HN 0.596 nan 8.280 nan 0.000 0.703 8 R N 0.637 121.043 120.500 -0.155 0.000 5.297 8 R HA 0.159 4.499 4.340 -0.000 0.000 0.244 8 R C -0.863 175.361 176.300 -0.126 0.000 0.965 8 R CA 0.141 56.249 56.100 0.013 0.000 1.454 8 R CB -0.770 29.532 30.300 0.004 0.000 1.201 8 R HN 1.078 nan 8.270 nan 0.000 0.681 9 H N 1.193 120.181 119.070 -0.137 0.000 1.452 9 H HA -0.416 4.140 4.556 -0.000 0.000 0.090 9 H C 0.996 176.324 175.328 -0.001 0.000 0.629 9 H CA 2.245 58.242 56.048 -0.086 0.000 1.901 9 H CB -0.606 29.110 29.762 -0.077 0.000 2.257 9 H HN 0.944 nan 8.280 nan 0.000 0.961 10 A N 0.755 123.634 122.820 0.099 0.000 1.699 10 A HA -0.363 3.957 4.320 -0.000 0.000 0.227 10 A C 0.931 178.514 177.584 -0.001 0.000 0.493 10 A CA 3.091 55.192 52.037 0.107 0.000 1.113 10 A CB -1.458 17.766 19.000 0.373 0.000 1.450 10 A HN 1.542 nan 8.150 nan 0.000 0.714 11 R N -2.130 118.358 120.500 -0.021 0.000 1.077 11 R HA 0.118 4.458 4.340 -0.000 0.000 0.427 11 R C -0.243 176.034 176.300 -0.037 0.000 1.320 11 R CA 1.391 57.451 56.100 -0.066 0.000 0.824 11 R CB -1.413 28.826 30.300 -0.102 0.000 2.809 11 R HN 2.036 nan 8.270 nan 0.000 0.514 12 S N 2.481 118.157 115.700 -0.041 0.000 2.708 12 S HA 0.102 4.572 4.470 -0.000 0.000 0.214 12 S C -0.456 174.125 174.600 -0.033 0.000 0.820 12 S CA 1.268 59.446 58.200 -0.036 0.000 1.439 12 S CB -0.268 62.907 63.200 -0.042 0.000 1.275 12 S HN 2.126 nan 8.310 nan 0.000 0.588 13 S N 0.314 115.993 115.700 -0.034 0.000 3.650 13 S HA 0.027 4.497 4.470 -0.000 0.000 0.800 13 S C 1.079 175.669 174.600 -0.016 0.000 1.435 13 S CA 0.744 58.930 58.200 -0.024 0.000 1.244 13 S CB -1.204 61.986 63.200 -0.016 0.000 0.437 13 S HN 1.787 nan 8.310 nan 0.000 0.571 14 A N 2.764 125.583 122.820 -0.001 0.000 1.838 14 A HA 0.048 4.368 4.320 -0.000 0.000 0.215 14 A C 2.268 179.863 177.584 0.019 0.000 1.273 14 A CA 1.586 53.633 52.037 0.017 0.000 0.602 14 A CB -1.432 17.589 19.000 0.036 0.000 0.934 14 A HN 1.505 nan 8.150 nan 0.000 0.461 15 Q N -0.152 119.660 119.800 0.020 0.000 2.197 15 Q HA -0.306 4.034 4.340 -0.000 0.000 0.211 15 Q C 1.862 177.869 176.000 0.010 0.000 0.993 15 Q CA 2.137 57.951 55.803 0.018 0.000 0.883 15 Q CB -0.505 28.242 28.738 0.015 0.000 0.916 15 Q HN 0.611 nan 8.270 nan 0.000 0.418 16 K N 0.342 120.743 120.400 0.003 0.000 2.044 16 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 16 K C 2.268 178.864 176.600 -0.006 0.000 1.049 16 K CA 2.141 58.426 56.287 -0.004 0.000 0.927 16 K CB -0.189 32.304 32.500 -0.010 0.000 0.713 16 K HN 0.409 nan 8.250 nan 0.000 0.443 17 V N -1.246 118.664 119.914 -0.008 0.000 2.878 17 V HA 0.028 4.148 4.120 -0.000 0.000 0.250 17 V C 2.000 178.094 176.094 0.000 0.000 1.075 17 V CA 1.017 63.308 62.300 -0.014 0.000 1.096 17 V CB -0.233 31.575 31.823 -0.024 0.000 0.724 17 V HN 0.080 nan 8.190 nan 0.000 0.467 18 R N 0.163 120.672 120.500 0.016 0.000 2.189 18 R HA 0.060 4.400 4.340 -0.000 0.000 0.223 18 R C 1.750 178.063 176.300 0.022 0.000 1.092 18 R CA 1.441 57.559 56.100 0.030 0.000 0.989 18 R CB -0.887 29.438 30.300 0.042 0.000 0.876 18 R HN 0.522 nan 8.270 nan 0.000 0.457 19 L N -0.245 120.985 121.223 0.013 0.000 2.023 19 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 19 L C 2.249 179.124 176.870 0.008 0.000 1.073 19 L CA 1.708 56.554 54.840 0.011 0.000 0.745 19 L CB -0.604 41.459 42.059 0.007 0.000 0.900 19 L HN 0.202 nan 8.230 nan 0.000 0.435 20 V N -2.955 116.959 119.914 0.000 0.000 2.594 20 V HA -0.154 3.966 4.120 -0.000 0.000 0.253 20 V C 2.444 178.535 176.094 -0.005 0.000 1.069 20 V CA 1.354 63.651 62.300 -0.004 0.000 1.082 20 V CB -1.761 30.054 31.823 -0.015 0.000 0.680 20 V HN 0.342 nan 8.190 nan 0.000 0.469 21 A N 0.748 123.567 122.820 -0.002 0.000 1.902 21 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 21 A C 2.019 179.610 177.584 0.010 0.000 1.181 21 A CA 1.942 53.978 52.037 -0.001 0.000 0.623 21 A CB -0.870 18.134 19.000 0.006 0.000 0.818 21 A HN 0.594 nan 8.150 nan 0.000 0.443 22 D N 0.102 120.513 120.400 0.018 0.000 2.190 22 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 22 D C 1.859 178.169 176.300 0.016 0.000 0.992 22 D CA 1.147 55.160 54.000 0.022 0.000 0.854 22 D CB -0.259 40.555 40.800 0.022 0.000 0.936 22 D HN 0.474 nan 8.370 nan 0.000 0.462 23 L N 0.707 121.937 121.223 0.011 0.000 2.127 23 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 23 L C 1.372 178.247 176.870 0.008 0.000 1.089 23 L CA 0.712 55.559 54.840 0.010 0.000 0.757 23 L CB -0.290 41.773 42.059 0.008 0.000 0.899 23 L HN 0.086 nan 8.230 nan 0.000 0.434 24 I N -2.806 117.766 120.570 0.004 0.000 2.389 24 I HA 0.631 4.801 4.170 -0.000 0.000 0.288 24 I C -0.212 175.909 176.117 0.007 0.000 0.999 24 I CA -0.608 60.693 61.300 0.002 0.000 1.129 24 I CB 1.755 39.749 38.000 -0.010 0.000 1.288 24 I HN -0.020 nan 8.210 nan 0.000 0.444 25 R N 3.201 123.707 120.500 0.010 0.000 2.944 25 R HA 0.565 4.905 4.340 -0.000 0.000 0.270 25 R C 0.579 176.888 176.300 0.015 0.000 0.989 25 R CA 0.135 56.245 56.100 0.016 0.000 0.853 25 R CB 0.764 31.079 30.300 0.025 0.000 1.430 25 R HN 1.009 nan 8.270 nan 0.000 0.450 26 G N 1.466 110.277 108.800 0.018 0.000 2.646 26 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.324 26 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.324 26 G C 0.485 175.392 174.900 0.012 0.000 1.195 26 G CA 1.143 46.252 45.100 0.015 0.000 0.976 26 G HN 0.515 nan 8.290 nan 0.000 0.546 27 K N 0.743 121.150 120.400 0.010 0.000 1.971 27 K HA 0.022 4.342 4.320 -0.000 0.000 0.221 27 K C 1.786 178.389 176.600 0.006 0.000 1.050 27 K CA 1.646 57.938 56.287 0.008 0.000 0.967 27 K CB -0.384 32.121 32.500 0.008 0.000 0.733 27 K HN 0.725 nan 8.250 nan 0.000 0.445 28 K N -1.144 119.258 120.400 0.004 0.000 2.270 28 K HA -0.344 3.976 4.320 -0.000 0.000 0.207 28 K C 1.258 177.856 176.600 -0.004 0.000 1.544 28 K CA 1.448 57.734 56.287 -0.002 0.000 0.722 28 K CB -1.167 31.331 32.500 -0.002 0.000 0.685 28 K HN 0.098 nan 8.250 nan 0.000 0.933 29 V N -2.611 117.298 119.914 -0.008 0.000 0.665 29 V HA -0.454 3.666 4.120 -0.000 0.000 0.092 29 V C 1.818 177.905 176.094 -0.011 0.000 1.146 29 V CA 3.107 65.402 62.300 -0.008 0.000 3.179 29 V CB -1.704 30.117 31.823 -0.003 0.000 0.385 29 V HN 0.763 nan 8.190 nan 0.000 0.368 30 S N -0.327 115.369 115.700 -0.006 0.000 2.528 30 S HA -0.155 4.315 4.470 -0.000 0.000 0.244 30 S C 1.224 175.818 174.600 -0.011 0.000 0.982 30 S CA 1.498 59.694 58.200 -0.007 0.000 0.953 30 S CB -0.273 62.927 63.200 -0.001 0.000 0.754 30 S HN 0.671 nan 8.310 nan 0.000 0.529 31 Q N 0.162 119.954 119.800 -0.013 0.000 2.217 31 Q HA 0.416 4.756 4.340 -0.000 0.000 0.226 31 Q C 1.521 177.499 176.000 -0.036 0.000 0.875 31 Q CA -0.138 55.653 55.803 -0.020 0.000 0.974 31 Q CB -0.291 28.441 28.738 -0.011 0.000 1.079 31 Q HN 0.507 nan 8.270 nan 0.000 0.463 32 A N -0.263 122.534 122.820 -0.039 0.000 2.148 32 A HA -0.120 4.200 4.320 -0.000 0.000 0.222 32 A C 0.833 178.373 177.584 -0.074 0.000 1.161 32 A CA 1.313 53.321 52.037 -0.049 0.000 0.662 32 A CB 0.136 19.110 19.000 -0.043 0.000 0.799 32 A HN 0.268 nan 8.150 nan 0.000 0.466 33 L N -3.821 117.347 121.223 -0.091 0.000 2.363 33 L HA 0.346 4.686 4.340 -0.000 0.000 0.239 33 L C 0.716 177.484 176.870 -0.171 0.000 1.172 33 L CA 0.504 55.249 54.840 -0.157 0.000 1.126 33 L CB -0.610 41.331 42.059 -0.196 0.000 1.616 33 L HN 0.302 nan 8.230 nan 0.000 0.457 34 D N -0.150 120.046 120.400 -0.341 0.000 4.331 34 D HA -0.335 4.305 4.640 -0.000 0.000 0.234 34 D C 1.213 177.504 176.300 -0.015 0.000 1.221 34 D CA 2.448 56.310 54.000 -0.230 0.000 2.279 34 D CB -0.676 40.137 40.800 0.022 0.000 1.210 34 D HN 0.585 nan 8.370 nan 0.000 0.417 35 I N 0.159 120.724 120.570 -0.008 0.000 3.444 35 I HA -0.002 4.168 4.170 -0.000 0.000 0.287 35 I C 1.616 177.729 176.117 -0.007 0.000 1.302 35 I CA 0.726 62.039 61.300 0.021 0.000 1.368 35 I CB 0.066 38.074 38.000 0.014 0.000 1.048 35 I HN 0.086 nan 8.210 nan 0.000 0.487 36 L N -1.623 119.564 121.223 -0.060 0.000 2.678 36 L HA 0.100 4.440 4.340 -0.000 0.000 0.211 36 L C 2.077 178.880 176.870 -0.113 0.000 1.043 36 L CA 0.383 55.182 54.840 -0.068 0.000 0.881 36 L CB -0.469 41.546 42.059 -0.074 0.000 1.361 36 L HN -0.141 nan 8.230 nan 0.000 0.484 37 T N -0.703 113.709 114.554 -0.237 0.000 3.025 37 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 37 T C 0.363 174.855 174.700 -0.347 0.000 1.126 37 T CA 1.298 63.191 62.100 -0.346 0.000 1.105 37 T CB -0.170 68.380 68.868 -0.530 0.000 0.884 37 T HN 0.127 nan 8.240 nan 0.000 0.522 38 Y N 1.718 122.013 120.300 -0.009 0.000 2.774 38 Y HA 0.361 4.911 4.550 -0.000 0.000 0.305 38 Y C 0.632 176.528 175.900 -0.008 0.000 1.067 38 Y CA -1.280 56.815 58.100 -0.007 0.000 1.304 38 Y CB -0.184 38.272 38.460 -0.006 0.000 1.209 38 Y HN 0.122 nan 8.280 nan 0.000 0.543 39 T N -2.134 112.479 114.554 0.099 0.000 3.143 39 T HA 0.333 4.683 4.350 -0.000 0.000 0.312 39 T C -1.221 173.497 174.700 0.029 0.000 0.986 39 T CA -0.844 61.291 62.100 0.057 0.000 1.024 39 T CB 1.455 70.344 68.868 0.034 0.000 1.030 39 T HN 0.092 nan 8.240 nan 0.000 0.448 40 N N 3.288 122.005 118.700 0.028 0.000 2.476 40 N HA 0.445 5.185 4.740 -0.000 0.000 0.257 40 N C -1.222 174.291 175.510 0.005 0.000 0.970 40 N CA -0.399 52.659 53.050 0.014 0.000 0.938 40 N CB 0.969 39.466 38.487 0.018 0.000 1.144 40 N HN 0.675 nan 8.380 nan 0.000 0.500 41 K N 2.611 123.008 120.400 -0.004 0.000 2.557 41 K HA 0.139 4.459 4.320 -0.000 0.000 0.261 41 K C 0.492 177.082 176.600 -0.017 0.000 0.932 41 K CA -0.647 55.635 56.287 -0.008 0.000 0.829 41 K CB 2.442 34.938 32.500 -0.007 0.000 1.358 41 K HN 0.287 nan 8.250 nan 0.000 0.430 42 K N 1.179 121.567 120.400 -0.019 0.000 2.044 42 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 42 K C 1.798 178.375 176.600 -0.039 0.000 1.049 42 K CA 2.076 58.347 56.287 -0.027 0.000 0.927 42 K CB -0.110 32.375 32.500 -0.025 0.000 0.713 42 K HN 0.719 nan 8.250 nan 0.000 0.443 43 A N 0.880 123.678 122.820 -0.037 0.000 1.986 43 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 43 A C 2.230 179.782 177.584 -0.053 0.000 1.171 43 A CA 2.129 54.139 52.037 -0.046 0.000 0.640 43 A CB -0.687 18.294 19.000 -0.032 0.000 0.811 43 A HN 0.480 nan 8.150 nan 0.000 0.451 44 A N -0.624 122.171 122.820 -0.042 0.000 1.873 44 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 44 A C 2.152 179.702 177.584 -0.057 0.000 1.186 44 A CA 1.652 53.662 52.037 -0.044 0.000 0.616 44 A CB -0.955 18.027 19.000 -0.030 0.000 0.823 44 A HN 0.498 nan 8.150 nan 0.000 0.442 45 V N 0.563 120.446 119.914 -0.053 0.000 2.568 45 V HA -0.253 3.867 4.120 -0.000 0.000 0.253 45 V C 2.400 178.449 176.094 -0.076 0.000 1.072 45 V CA 1.876 64.141 62.300 -0.057 0.000 1.084 45 V CB -0.969 30.827 31.823 -0.044 0.000 0.676 45 V HN 0.556 nan 8.190 nan 0.000 0.469 46 L N 0.330 121.495 121.223 -0.097 0.000 2.127 46 L HA -0.020 4.320 4.340 -0.000 0.000 0.203 46 L C 2.546 179.317 176.870 -0.165 0.000 1.080 46 L CA 1.132 55.879 54.840 -0.156 0.000 0.768 46 L CB -0.968 40.971 42.059 -0.200 0.000 0.924 46 L HN 0.375 nan 8.230 nan 0.000 0.444 47 V N -1.351 118.488 119.914 -0.124 0.000 2.515 47 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 47 V C 2.523 178.566 176.094 -0.086 0.000 1.058 47 V CA 1.830 64.067 62.300 -0.105 0.000 1.064 47 V CB -0.818 30.958 31.823 -0.078 0.000 0.675 47 V HN 0.504 nan 8.190 nan 0.000 0.461 48 K N 0.308 120.661 120.400 -0.079 0.000 2.025 48 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 48 K C 2.330 178.892 176.600 -0.063 0.000 1.049 48 K CA 1.281 57.526 56.287 -0.069 0.000 0.933 48 K CB -0.241 32.216 32.500 -0.071 0.000 0.714 48 K HN 0.328 nan 8.250 nan 0.000 0.438 49 K N 0.932 121.293 120.400 -0.066 0.000 1.987 49 K HA -0.157 4.163 4.320 -0.000 0.000 0.216 49 K C 2.149 178.724 176.600 -0.042 0.000 1.051 49 K CA 1.555 57.811 56.287 -0.051 0.000 0.942 49 K CB -0.893 31.577 32.500 -0.050 0.000 0.722 49 K HN 0.200 nan 8.250 nan 0.000 0.444 50 V N 2.567 122.449 119.914 -0.052 0.000 2.720 50 V HA -0.165 3.955 4.120 -0.000 0.000 0.256 50 V C 2.217 178.288 176.094 -0.039 0.000 1.082 50 V CA 1.099 63.380 62.300 -0.032 0.000 1.101 50 V CB -0.348 31.451 31.823 -0.040 0.000 0.693 50 V HN 0.271 nan 8.190 nan 0.000 0.479 51 L N 0.422 121.615 121.223 -0.050 0.000 1.994 51 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 51 L C 2.481 179.329 176.870 -0.037 0.000 1.071 51 L CA 2.710 57.522 54.840 -0.046 0.000 0.745 51 L CB -1.047 40.982 42.059 -0.050 0.000 0.892 51 L HN 0.497 nan 8.230 nan 0.000 0.431 52 E N -0.418 119.760 120.200 -0.038 0.000 2.072 52 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 52 E C 2.114 178.696 176.600 -0.030 0.000 0.985 52 E CA 1.412 57.792 56.400 -0.034 0.000 0.801 52 E CB -0.082 29.597 29.700 -0.036 0.000 0.750 52 E HN 0.455 nan 8.360 nan 0.000 0.452 53 S N 1.181 116.864 115.700 -0.028 0.000 2.370 53 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 53 S C 2.163 176.748 174.600 -0.024 0.000 1.033 53 S CA 1.116 59.301 58.200 -0.026 0.000 1.011 53 S CB -0.301 62.891 63.200 -0.014 0.000 0.852 53 S HN 0.407 nan 8.310 nan 0.000 0.457 54 A N 1.473 124.280 122.820 -0.022 0.000 1.845 54 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 54 A C 2.094 179.669 177.584 -0.014 0.000 1.195 54 A CA 1.507 53.533 52.037 -0.018 0.000 0.616 54 A CB -0.809 18.177 19.000 -0.025 0.000 0.832 54 A HN 0.422 nan 8.150 nan 0.000 0.443 55 I N -0.112 120.448 120.570 -0.017 0.000 2.700 55 I HA -0.142 4.028 4.170 -0.000 0.000 0.261 55 I C 2.334 178.446 176.117 -0.009 0.000 1.219 55 I CA 0.973 62.266 61.300 -0.011 0.000 1.463 55 I CB -0.375 37.616 38.000 -0.015 0.000 1.092 55 I HN 0.292 nan 8.210 nan 0.000 0.452 56 A N -0.235 122.574 122.820 -0.017 0.000 1.930 56 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 56 A C 2.033 179.608 177.584 -0.015 0.000 1.176 56 A CA 1.361 53.383 52.037 -0.024 0.000 0.632 56 A CB -0.953 18.019 19.000 -0.047 0.000 0.819 56 A HN 0.573 nan 8.150 nan 0.000 0.445 57 N N 0.299 118.994 118.700 -0.008 0.000 2.635 57 N HA -0.003 4.737 4.740 -0.000 0.000 0.191 57 N C 1.163 176.701 175.510 0.047 0.000 1.155 57 N CA 0.361 53.423 53.050 0.020 0.000 0.927 57 N CB -0.082 38.414 38.487 0.016 0.000 0.976 57 N HN 0.519 nan 8.380 nan 0.000 0.448 58 A N -0.004 122.837 122.820 0.035 0.000 2.251 58 A HA 0.054 4.374 4.320 -0.000 0.000 0.209 58 A C 1.547 179.164 177.584 0.054 0.000 1.187 58 A CA 0.540 52.599 52.037 0.037 0.000 0.823 58 A CB 0.369 19.382 19.000 0.021 0.000 0.846 58 A HN 0.070 nan 8.150 nan 0.000 0.486 59 E N -1.737 118.519 120.200 0.093 0.000 2.562 59 E HA 0.149 4.499 4.350 -0.000 0.000 0.214 59 E C 0.340 177.082 176.600 0.237 0.000 0.979 59 E CA 0.265 56.745 56.400 0.133 0.000 1.002 59 E CB 0.250 30.030 29.700 0.133 0.000 1.048 59 E HN 0.687 nan 8.360 nan 0.000 0.488 60 H N -0.979 118.090 119.070 -0.001 0.000 2.143 60 H HA 0.185 4.740 4.556 -0.000 0.000 0.238 60 H C 1.628 176.956 175.328 -0.000 0.000 0.914 60 H CA 1.128 57.176 56.048 -0.001 0.000 1.154 60 H CB -0.055 29.707 29.762 -0.001 0.000 1.359 60 H HN 0.000 nan 8.280 nan 0.000 0.493 61 N N 0.170 118.939 118.700 0.116 0.000 2.216 61 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 61 N C -0.513 175.012 175.510 0.025 0.000 1.017 61 N CA 1.192 54.273 53.050 0.052 0.000 0.861 61 N CB 0.471 38.988 38.487 0.049 0.000 0.986 61 N HN 0.241 nan 8.380 nan 0.000 0.428 62 D N -2.406 118.013 120.400 0.031 0.000 2.559 62 D HA 0.300 4.940 4.640 -0.000 0.000 0.250 62 D C 0.266 176.577 176.300 0.018 0.000 1.135 62 D CA -0.515 53.496 54.000 0.017 0.000 0.955 62 D CB 1.442 42.253 40.800 0.017 0.000 1.442 62 D HN 0.219 nan 8.370 nan 0.000 0.471 63 G N -0.215 108.591 108.800 0.010 0.000 3.022 63 G HA2 0.413 4.373 3.960 -0.000 0.000 0.157 63 G HA3 0.413 4.373 3.960 -0.000 0.000 0.157 63 G C -0.214 174.694 174.900 0.014 0.000 1.691 63 G CA 0.440 45.546 45.100 0.010 0.000 1.079 63 G HN 0.982 nan 8.290 nan 0.000 0.549 64 A N 0.211 123.037 122.820 0.010 0.000 1.977 64 A HA -0.004 4.316 4.320 -0.000 0.000 0.256 64 A C 0.248 177.839 177.584 0.012 0.000 1.365 64 A CA 0.826 52.870 52.037 0.010 0.000 0.721 64 A CB -2.184 16.822 19.000 0.010 0.000 1.192 64 A HN 1.426 nan 8.150 nan 0.000 0.289 65 D N 0.279 120.686 120.400 0.012 0.000 2.406 65 D HA 0.259 4.899 4.640 -0.000 0.000 0.234 65 D C 0.241 176.547 176.300 0.010 0.000 1.196 65 D CA -0.225 53.783 54.000 0.013 0.000 0.881 65 D CB 0.178 40.985 40.800 0.011 0.000 1.205 65 D HN 0.565 nan 8.370 nan 0.000 0.453 66 I N 1.816 122.392 120.570 0.009 0.000 2.792 66 I HA 0.056 4.226 4.170 -0.000 0.000 0.284 66 I C 0.374 176.493 176.117 0.003 0.000 1.166 66 I CA 0.937 62.240 61.300 0.005 0.000 1.375 66 I CB -0.528 37.473 38.000 0.002 0.000 1.421 66 I HN 0.587 nan 8.210 nan 0.000 0.544 67 D N 1.018 121.420 120.400 0.003 0.000 1.779 67 D HA -0.093 4.547 4.640 -0.000 0.000 0.814 67 D C 0.627 176.929 176.300 0.004 0.000 0.417 67 D CA -0.215 53.787 54.000 0.003 0.000 1.336 67 D CB -0.462 40.340 40.800 0.004 0.000 1.059 67 D HN 0.357 nan 8.370 nan 0.000 0.370 68 D N 0.035 120.438 120.400 0.004 0.000 2.714 68 D HA 0.239 4.879 4.640 -0.000 0.000 0.259 68 D C 0.636 176.939 176.300 0.005 0.000 1.242 68 D CA 0.183 54.186 54.000 0.005 0.000 1.106 68 D CB 0.455 41.259 40.800 0.006 0.000 0.931 68 D HN -0.026 nan 8.370 nan 0.000 0.231 69 L N -0.154 121.073 121.223 0.006 0.000 0.656 69 L HA -0.262 4.078 4.340 -0.000 0.000 0.356 69 L C 1.016 177.890 176.870 0.007 0.000 1.039 69 L CA 1.123 55.967 54.840 0.006 0.000 1.223 69 L CB -0.983 41.079 42.059 0.004 0.000 0.108 69 L HN 0.726 nan 8.230 nan 0.000 0.102 70 K N -1.337 119.068 120.400 0.008 0.000 2.988 70 K HA 0.295 4.615 4.320 -0.000 0.000 0.198 70 K C -0.243 176.362 176.600 0.009 0.000 1.634 70 K CA 0.652 56.944 56.287 0.009 0.000 1.307 70 K CB 0.830 33.337 32.500 0.012 0.000 1.949 70 K HN 0.438 nan 8.250 nan 0.000 0.596 71 V N 2.172 122.092 119.914 0.010 0.000 6.629 71 V HA -0.186 3.934 4.120 -0.000 0.000 0.347 71 V C 0.494 176.601 176.094 0.021 0.000 0.444 71 V CA 1.175 63.481 62.300 0.010 0.000 0.717 71 V CB -2.351 29.472 31.823 0.001 0.000 0.354 71 V HN 0.618 nan 8.190 nan 0.000 0.961 72 T N 0.112 114.684 114.554 0.029 0.000 3.160 72 T HA 0.078 4.428 4.350 -0.000 0.000 0.257 72 T C 0.579 175.317 174.700 0.064 0.000 1.147 72 T CA 1.484 63.607 62.100 0.039 0.000 1.064 72 T CB -0.162 68.728 68.868 0.036 0.000 0.949 72 T HN 0.650 nan 8.240 nan 0.000 0.526 73 K N 0.796 121.240 120.400 0.073 0.000 2.525 73 K HA 0.558 4.878 4.320 -0.000 0.000 0.254 73 K C -1.482 175.163 176.600 0.075 0.000 0.934 73 K CA -0.660 55.708 56.287 0.136 0.000 0.802 73 K CB 2.485 35.118 32.500 0.222 0.000 1.295 73 K HN 0.123 nan 8.250 nan 0.000 0.433 74 I N 3.700 124.337 120.570 0.112 0.000 2.690 74 I HA 0.319 4.489 4.170 -0.000 0.000 0.286 74 I C -1.554 174.609 176.117 0.076 0.000 1.313 74 I CA -0.800 60.474 61.300 -0.043 0.000 1.070 74 I CB 1.209 39.195 38.000 -0.024 0.000 1.323 74 I HN 0.572 nan 8.210 nan 0.000 0.432 75 F N 5.756 125.718 119.950 0.021 0.000 2.615 75 F HA 0.783 5.310 4.527 -0.000 0.000 0.312 75 F C -0.922 174.908 175.800 0.051 0.000 1.119 75 F CA -1.236 56.781 58.000 0.028 0.000 0.979 75 F CB 0.979 39.990 39.000 0.019 0.000 1.266 75 F HN 0.093 nan 8.300 nan 0.000 0.444 76 V N -0.492 119.538 119.914 0.193 0.000 2.630 76 V HA 0.826 4.946 4.120 -0.000 0.000 0.305 76 V C -1.165 175.098 176.094 0.282 0.000 1.046 76 V CA -0.267 62.148 62.300 0.190 0.000 0.934 76 V CB 1.676 33.569 31.823 0.117 0.000 1.003 76 V HN 0.819 nan 8.190 nan 0.000 0.451 77 D N 1.585 122.216 120.400 0.385 0.000 2.423 77 D HA 0.434 5.074 4.640 -0.000 0.000 0.235 77 D C -0.640 175.845 176.300 0.308 0.000 1.011 77 D CA -0.546 53.649 54.000 0.325 0.000 0.963 77 D CB 1.536 42.508 40.800 0.286 0.000 1.349 77 D HN 0.771 nan 8.370 nan 0.000 0.508 78 E N 0.139 120.457 120.200 0.198 0.000 2.324 78 E HA 0.463 4.813 4.350 -0.000 0.000 0.271 78 E C -0.110 176.581 176.600 0.153 0.000 1.028 78 E CA -0.270 56.203 56.400 0.123 0.000 0.890 78 E CB 0.870 30.621 29.700 0.085 0.000 1.004 78 E HN 0.428 nan 8.360 nan 0.000 0.431 79 G N 4.060 112.891 108.800 0.052 0.000 2.400 79 G HA2 0.368 4.328 3.960 -0.000 0.000 0.333 79 G HA3 0.368 4.328 3.960 -0.000 0.000 0.333 79 G C -2.514 172.439 174.900 0.088 0.000 1.143 79 G CA -1.620 43.524 45.100 0.073 0.000 0.914 79 G HN 0.297 nan 8.290 nan 0.000 0.480 80 P HA -0.071 nan 4.420 nan 0.000 0.261 80 P C -0.027 177.333 177.300 0.100 0.000 1.140 80 P CA 0.696 63.866 63.100 0.116 0.000 0.757 80 P CB 0.529 32.316 31.700 0.144 0.000 0.735 81 S N 4.023 119.755 115.700 0.053 0.000 2.462 81 S HA 0.489 4.959 4.470 -0.000 0.000 0.294 81 S C 0.026 174.632 174.600 0.010 0.000 1.144 81 S CA -0.754 57.455 58.200 0.015 0.000 1.088 81 S CB 0.042 63.247 63.200 0.009 0.000 1.009 81 S HN 0.224 nan 8.310 nan 0.000 0.484 82 M N 3.713 123.300 119.600 -0.021 0.000 2.248 82 M HA 0.256 4.736 4.480 -0.000 0.000 0.337 82 M C 0.032 176.325 176.300 -0.011 0.000 1.121 82 M CA 0.122 55.411 55.300 -0.019 0.000 1.155 82 M CB 0.496 33.065 32.600 -0.052 0.000 1.514 82 M HN 0.552 nan 8.290 nan 0.000 0.452 83 K N 1.470 121.868 120.400 -0.004 0.000 2.203 83 K HA 0.688 5.008 4.320 -0.000 0.000 0.251 83 K C -1.114 175.484 176.600 -0.005 0.000 0.944 83 K CA -0.560 55.725 56.287 -0.002 0.000 0.829 83 K CB 1.557 34.059 32.500 0.003 0.000 1.125 83 K HN 0.523 nan 8.250 nan 0.000 0.430 84 R N 2.226 122.723 120.500 -0.005 0.000 2.766 84 R HA 0.578 4.918 4.340 -0.000 0.000 0.270 84 R C -1.263 175.034 176.300 -0.004 0.000 1.035 84 R CA -0.587 55.510 56.100 -0.006 0.000 0.911 84 R CB 1.037 31.332 30.300 -0.009 0.000 1.243 84 R HN 0.654 nan 8.270 nan 0.000 0.460 85 I N 0.611 121.179 120.570 -0.003 0.000 2.982 85 I HA 0.599 4.769 4.170 -0.000 0.000 0.312 85 I C -0.601 175.514 176.117 -0.003 0.000 1.041 85 I CA -1.171 60.127 61.300 -0.002 0.000 1.053 85 I CB 1.922 39.921 38.000 -0.002 0.000 1.248 85 I HN 0.467 nan 8.210 nan 0.000 0.471 86 M N 4.969 124.568 119.600 -0.002 0.000 2.164 86 M HA 0.433 4.913 4.480 -0.000 0.000 0.260 86 M C -2.746 173.553 176.300 -0.002 0.000 0.974 86 M CA -1.463 53.836 55.300 -0.003 0.000 1.020 86 M CB 1.709 34.307 32.600 -0.003 0.000 1.903 86 M HN 0.028 nan 8.290 nan 0.000 0.469 87 P HA 0.223 nan 4.420 nan 0.000 0.263 87 P C -0.698 176.601 177.300 -0.002 0.000 1.195 87 P CA 0.152 63.252 63.100 -0.002 0.000 0.762 87 P CB 0.747 32.446 31.700 -0.002 0.000 0.799 88 R N 2.294 122.793 120.500 -0.001 0.000 2.892 88 R HA 0.547 4.887 4.340 -0.000 0.000 0.093 88 R C -0.409 175.891 176.300 -0.001 0.000 0.584 88 R CA -0.593 55.506 56.100 -0.001 0.000 0.395 88 R CB 0.044 30.343 30.300 -0.001 0.000 0.346 88 R HN 0.308 nan 8.270 nan 0.000 0.322 89 A N 2.491 125.310 122.820 -0.001 0.000 2.990 89 A HA 0.254 4.574 4.320 -0.000 0.000 0.282 89 A C -0.228 177.356 177.584 -0.000 0.000 1.688 89 A CA 0.376 52.413 52.037 -0.000 0.000 1.391 89 A CB -0.363 18.637 19.000 -0.000 0.000 1.112 89 A HN 0.623 nan 8.150 nan 0.000 0.588 90 K N -0.254 120.146 120.400 -0.000 0.000 3.529 90 K HA -0.237 4.083 4.320 -0.000 0.000 0.313 90 K C 0.931 177.531 176.600 -0.000 0.000 1.316 90 K CA 2.120 58.407 56.287 -0.000 0.000 0.988 90 K CB -1.845 30.655 32.500 -0.000 0.000 1.252 90 K HN 2.049 nan 8.250 nan 0.000 0.438 91 G N -1.092 107.708 108.800 -0.000 0.000 2.164 91 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.154 91 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.154 91 G C 0.588 175.488 174.900 0.000 0.000 1.014 91 G CA 0.366 45.466 45.100 -0.000 0.000 0.683 91 G HN 0.203 nan 8.290 nan 0.000 0.500 92 R N 1.036 121.536 120.500 0.000 0.000 2.057 92 R HA 0.501 4.841 4.340 -0.000 0.000 0.224 92 R C 2.081 178.381 176.300 0.000 0.000 1.136 92 R CA 1.831 57.931 56.100 0.000 0.000 0.968 92 R CB -0.388 29.912 30.300 0.000 0.000 0.863 92 R HN 0.701 nan 8.270 nan 0.000 0.433 93 A N 1.827 124.647 122.820 0.000 0.000 3.118 93 A HA 0.197 4.517 4.320 -0.000 0.000 0.256 93 A C -1.288 176.296 177.584 -0.000 0.000 1.667 93 A CA -0.233 51.804 52.037 -0.000 0.000 1.338 93 A CB -0.935 18.065 19.000 -0.000 0.000 1.127 93 A HN 0.441 nan 8.150 nan 0.000 0.634 94 D N -1.186 119.214 120.400 -0.000 0.000 2.575 94 D HA 0.494 5.134 4.640 -0.000 0.000 0.250 94 D C 0.215 176.515 176.300 -0.001 0.000 1.279 94 D CA -0.623 53.376 54.000 -0.001 0.000 0.925 94 D CB 1.225 42.024 40.800 -0.001 0.000 1.261 94 D HN 0.175 nan 8.370 nan 0.000 0.567 95 R N 1.293 121.792 120.500 -0.001 0.000 2.756 95 R HA 0.354 4.694 4.340 -0.000 0.000 0.170 95 R C -0.070 176.228 176.300 -0.002 0.000 0.800 95 R CA -0.345 55.754 56.100 -0.001 0.000 1.052 95 R CB 0.474 30.775 30.300 0.000 0.000 1.437 95 R HN 0.504 nan 8.270 nan 0.000 0.607 96 I N 4.072 124.640 120.570 -0.003 0.000 4.719 96 I HA -0.266 3.904 4.170 -0.000 0.000 0.126 96 I C -0.968 175.144 176.117 -0.007 0.000 1.154 96 I CA 0.560 61.857 61.300 -0.006 0.000 2.669 96 I CB -0.505 37.490 38.000 -0.007 0.000 1.842 96 I HN 0.246 nan 8.210 nan 0.000 0.327 97 L N 7.767 128.985 121.223 -0.007 0.000 2.280 97 L HA 0.328 4.668 4.340 -0.000 0.000 0.287 97 L C 1.419 178.279 176.870 -0.016 0.000 1.023 97 L CA -1.034 53.800 54.840 -0.009 0.000 0.819 97 L CB 1.413 43.470 42.059 -0.003 0.000 1.212 97 L HN 0.478 nan 8.230 nan 0.000 0.420 98 K N 2.627 123.011 120.400 -0.027 0.000 2.097 98 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 98 K C 0.460 177.036 176.600 -0.041 0.000 1.049 98 K CA 0.507 56.770 56.287 -0.039 0.000 0.933 98 K CB -0.136 32.328 32.500 -0.060 0.000 0.717 98 K HN 0.558 nan 8.250 nan 0.000 0.442 99 R N -0.989 119.489 120.500 -0.036 0.000 3.229 99 R HA -0.171 4.169 4.340 -0.000 0.000 0.558 99 R C -0.005 176.264 176.300 -0.053 0.000 0.879 99 R CA 1.126 57.208 56.100 -0.030 0.000 1.671 99 R CB -1.058 29.232 30.300 -0.018 0.000 2.047 99 R HN 0.424 nan 8.270 nan 0.000 0.564 100 T N -0.992 113.533 114.554 -0.049 0.000 2.733 100 T HA 0.592 4.942 4.350 -0.000 0.000 0.312 100 T C -1.106 173.523 174.700 -0.119 0.000 1.590 100 T CA 0.133 62.189 62.100 -0.073 0.000 1.005 100 T CB 1.578 70.394 68.868 -0.086 0.000 1.528 100 T HN 0.933 nan 8.240 nan 0.000 0.496 101 S N 0.902 116.488 115.700 -0.190 0.000 3.629 101 S HA 0.823 5.293 4.470 -0.000 0.000 0.319 101 S C -0.343 173.891 174.600 -0.610 0.000 1.149 101 S CA -0.268 57.695 58.200 -0.394 0.000 1.099 101 S CB 1.425 64.566 63.200 -0.099 0.000 1.433 101 S HN 0.980 nan 8.310 nan 0.000 0.736 102 H N -1.128 118.011 119.070 0.115 0.000 5.309 102 H HA 0.754 5.310 4.556 -0.000 0.000 0.129 102 H C 0.296 175.632 175.328 0.012 0.000 1.315 102 H CA 0.195 56.334 56.048 0.151 0.000 0.188 102 H CB 0.007 29.832 29.762 0.106 0.000 1.678 102 H HN 0.659 nan 8.280 nan 0.000 0.195 103 I N -1.646 119.007 120.570 0.139 0.000 5.269 103 I HA -0.029 4.141 4.170 -0.000 0.000 0.301 103 I C -1.051 174.916 176.117 -0.249 0.000 0.947 103 I CA 1.726 62.992 61.300 -0.057 0.000 1.660 103 I CB -0.390 37.565 38.000 -0.074 0.000 2.398 103 I HN 0.940 nan 8.210 nan 0.000 0.765 104 T N 0.603 115.021 114.554 -0.226 0.000 2.413 104 T HA -0.065 4.285 4.350 -0.000 0.000 0.516 104 T C -0.245 174.212 174.700 -0.405 0.000 0.823 104 T CA 0.593 62.464 62.100 -0.381 0.000 2.731 104 T CB -2.846 65.580 68.868 -0.736 0.000 1.694 104 T HN 0.722 nan 8.240 nan 0.000 0.469 105 V N 3.761 123.554 119.914 -0.202 0.000 2.617 105 V HA 0.831 4.951 4.120 -0.000 0.000 0.298 105 V C 0.803 176.845 176.094 -0.086 0.000 1.048 105 V CA -0.749 61.467 62.300 -0.139 0.000 0.964 105 V CB 1.923 33.695 31.823 -0.085 0.000 1.004 105 V HN 0.876 nan 8.190 nan 0.000 0.466 106 V N 2.913 122.799 119.914 -0.046 0.000 3.078 106 V HA 0.701 4.821 4.120 -0.000 0.000 0.311 106 V C -0.754 175.341 176.094 0.003 0.000 1.138 106 V CA -0.718 61.579 62.300 -0.006 0.000 1.007 106 V CB 2.392 34.235 31.823 0.033 0.000 1.045 106 V HN 0.758 nan 8.190 nan 0.000 0.432 107 V N -0.123 119.796 119.914 0.009 0.000 2.595 107 V HA 0.701 4.821 4.120 -0.000 0.000 0.269 107 V C -0.161 175.941 176.094 0.014 0.000 0.982 107 V CA -0.038 62.267 62.300 0.009 0.000 0.873 107 V CB 0.523 32.348 31.823 0.003 0.000 1.051 107 V HN 0.975 nan 8.190 nan 0.000 0.466 108 S N 2.879 118.589 115.700 0.017 0.000 2.618 108 S HA 0.804 5.274 4.470 -0.000 0.000 0.284 108 S C -0.256 174.353 174.600 0.014 0.000 1.102 108 S CA 0.047 58.257 58.200 0.017 0.000 0.984 108 S CB 1.472 64.684 63.200 0.021 0.000 1.280 108 S HN 1.060 nan 8.310 nan 0.000 0.525 109 D N -0.864 119.544 120.400 0.013 0.000 2.198 109 D HA 0.589 5.229 4.640 -0.000 0.000 0.247 109 D C -0.298 176.009 176.300 0.011 0.000 1.010 109 D CA -0.797 53.210 54.000 0.011 0.000 0.880 109 D CB 0.859 41.664 40.800 0.010 0.000 1.209 109 D HN 0.486 nan 8.370 nan 0.000 0.451 110 R N 0.000 120.506 120.500 0.010 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.106 56.100 0.009 0.000 0.921 110 R CB 0.000 30.305 30.300 0.009 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535