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 1fia_1_A DATA FIRST_RESID 10 DATA SEQUENCE VLTVXXXXXX XXXXQKPLRD SVKQALKNYF AQLNGQDVND LYELVLAEVE DATA SEQUENCE QPLLDMVMQY TRGNQTRAAL MMGINRGTLR KKLKKYGMN 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.079 176.094 -0.025 0.000 1.182 10 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 10 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 11 L N 2.313 123.519 121.223 -0.029 0.000 2.482 11 L HA -0.059 4.283 4.340 0.002 0.000 0.708 11 L C -0.169 176.686 176.870 -0.026 0.000 1.107 11 L CA 0.649 55.470 54.840 -0.031 0.000 1.400 11 L CB -1.596 40.444 42.059 -0.031 0.000 2.125 11 L HN 1.065 nan 8.230 nan 0.000 0.965 12 T N 0.979 115.517 114.554 -0.026 0.000 2.903 12 T HA 0.844 5.195 4.350 0.002 0.000 0.299 12 T C -0.235 174.452 174.700 -0.022 0.000 1.093 12 T CA -0.394 61.693 62.100 -0.022 0.000 1.002 12 T CB 2.958 71.815 68.868 -0.018 0.000 1.127 12 T HN 0.170 nan 8.240 nan 0.000 0.488 25 K N 2.163 122.557 120.400 -0.010 0.000 2.156 25 K HA 0.653 4.975 4.320 0.002 0.000 0.271 25 K C -2.823 173.769 176.600 -0.013 0.000 0.995 25 K CA -2.091 54.189 56.287 -0.011 0.000 0.890 25 K CB -0.039 32.455 32.500 -0.010 0.000 1.073 25 K HN 0.022 nan 8.250 nan 0.000 0.454 26 P HA 0.038 nan 4.420 nan 0.000 0.269 26 P C 0.736 178.024 177.300 -0.019 0.000 1.217 26 P CA -0.595 62.496 63.100 -0.015 0.000 0.783 26 P CB 0.586 32.279 31.700 -0.012 0.000 0.898 27 L N 2.547 123.756 121.223 -0.023 0.000 2.093 27 L HA -0.145 4.197 4.340 0.002 0.000 0.208 27 L C 2.570 179.424 176.870 -0.028 0.000 1.085 27 L CA 1.655 56.478 54.840 -0.028 0.000 0.755 27 L CB -0.957 41.083 42.059 -0.033 0.000 0.904 27 L HN 0.332 nan 8.230 nan 0.000 0.435 28 R N -1.212 119.275 120.500 -0.021 0.000 2.127 28 R HA -0.168 4.174 4.340 0.002 0.000 0.238 28 R C 1.496 177.786 176.300 -0.018 0.000 1.134 28 R CA 1.692 57.782 56.100 -0.018 0.000 0.975 28 R CB -1.084 29.210 30.300 -0.010 0.000 0.865 28 R HN 0.308 nan 8.270 nan 0.000 0.447 29 D N 0.878 121.269 120.400 -0.016 0.000 2.178 29 D HA -0.055 4.586 4.640 0.002 0.000 0.202 29 D C 1.807 178.094 176.300 -0.021 0.000 0.974 29 D CA 1.451 55.443 54.000 -0.014 0.000 0.841 29 D CB -0.021 40.773 40.800 -0.010 0.000 0.953 29 D HN 0.285 nan 8.370 nan 0.000 0.478 30 S N -0.126 115.557 115.700 -0.028 0.000 2.387 30 S HA -0.060 4.411 4.470 0.002 0.000 0.226 30 S C 2.326 176.897 174.600 -0.048 0.000 1.026 30 S CA 0.292 58.471 58.200 -0.035 0.000 0.972 30 S CB -0.052 63.125 63.200 -0.038 0.000 0.814 30 S HN 0.087 nan 8.310 nan 0.000 0.477 31 V N 2.230 122.113 119.914 -0.051 0.000 2.295 31 V HA -0.186 3.935 4.120 0.002 0.000 0.246 31 V C 2.456 178.506 176.094 -0.072 0.000 1.049 31 V CA 1.761 64.021 62.300 -0.067 0.000 1.024 31 V CB -0.560 31.228 31.823 -0.057 0.000 0.648 31 V HN 0.422 nan 8.190 nan 0.000 0.447 32 K N -0.220 120.152 120.400 -0.046 0.000 2.044 32 K HA -0.330 3.992 4.320 0.002 0.000 0.210 32 K C 2.324 178.895 176.600 -0.048 0.000 1.049 32 K CA 2.308 58.574 56.287 -0.035 0.000 0.927 32 K CB -0.174 32.320 32.500 -0.010 0.000 0.713 32 K HN 0.392 nan 8.250 nan 0.000 0.443 33 Q N 0.344 120.120 119.800 -0.040 0.000 2.050 33 Q HA -0.102 4.240 4.340 0.002 0.000 0.202 33 Q C 1.757 177.723 176.000 -0.056 0.000 0.980 33 Q CA 2.134 57.916 55.803 -0.035 0.000 0.840 33 Q CB -0.429 28.294 28.738 -0.026 0.000 0.898 33 Q HN 0.408 nan 8.270 nan 0.000 0.424 34 A N 0.009 122.784 122.820 -0.074 0.000 1.940 34 A HA -0.138 4.183 4.320 0.002 0.000 0.219 34 A C 2.102 179.603 177.584 -0.138 0.000 1.176 34 A CA 1.492 53.475 52.037 -0.090 0.000 0.631 34 A CB -0.739 18.199 19.000 -0.104 0.000 0.814 34 A HN 0.459 nan 8.150 nan 0.000 0.446 35 L N -0.937 120.155 121.223 -0.218 0.000 2.109 35 L HA -0.159 4.183 4.340 0.002 0.000 0.207 35 L C 2.559 179.107 176.870 -0.536 0.000 1.086 35 L CA 1.426 55.986 54.840 -0.465 0.000 0.760 35 L CB -0.427 41.340 42.059 -0.487 0.000 0.910 35 L HN 0.335 nan 8.230 nan 0.000 0.437 36 K N 0.088 120.363 120.400 -0.208 0.000 2.026 36 K HA -0.148 4.174 4.320 0.002 0.000 0.208 36 K C 1.930 178.530 176.600 -0.000 0.000 1.048 36 K CA 1.480 57.746 56.287 -0.035 0.000 0.929 36 K CB -0.233 32.278 32.500 0.019 0.000 0.713 36 K HN 0.288 nan 8.250 nan 0.000 0.439 37 N N 0.471 119.162 118.700 -0.016 0.000 2.120 37 N HA -0.199 4.542 4.740 0.002 0.000 0.188 37 N C 1.668 177.208 175.510 0.051 0.000 1.024 37 N CA 1.164 54.227 53.050 0.021 0.000 0.852 37 N CB -0.542 37.955 38.487 0.017 0.000 1.003 37 N HN 0.241 nan 8.380 nan 0.000 0.424 38 Y N 0.752 120.981 120.300 -0.118 0.000 2.163 38 Y HA -0.134 4.418 4.550 0.003 0.000 0.288 38 Y C 1.873 177.804 175.900 0.051 0.000 1.136 38 Y CA 1.289 59.337 58.100 -0.086 0.000 1.147 38 Y CB -0.478 37.865 38.460 -0.195 0.000 0.987 38 Y HN -0.134 nan 8.280 nan 0.000 0.509 39 F N 0.127 120.089 119.950 0.021 0.000 2.202 39 F HA -0.146 4.383 4.527 0.003 0.000 0.301 39 F C 2.619 178.356 175.800 -0.104 0.000 1.082 39 F CA 0.848 58.806 58.000 -0.069 0.000 1.313 39 F CB -1.570 37.442 39.000 0.020 0.000 1.024 39 F HN 0.166 nan 8.300 nan 0.000 0.495 40 A N -0.362 122.535 122.820 0.130 0.000 2.070 40 A HA -0.154 4.167 4.320 0.002 0.000 0.220 40 A C 1.948 179.528 177.584 -0.007 0.000 1.159 40 A CA 1.156 53.225 52.037 0.054 0.000 0.656 40 A CB -0.479 18.549 19.000 0.047 0.000 0.800 40 A HN 0.431 nan 8.150 nan 0.000 0.453 41 Q N -0.480 119.281 119.800 -0.064 0.000 2.360 41 Q HA 0.228 4.570 4.340 0.002 0.000 0.202 41 Q C 1.647 177.562 176.000 -0.142 0.000 0.915 41 Q CA 0.014 55.758 55.803 -0.098 0.000 0.943 41 Q CB -0.129 28.541 28.738 -0.114 0.000 1.064 41 Q HN 0.659 nan 8.270 nan 0.000 0.511 42 L N 1.225 122.353 121.223 -0.158 0.000 1.961 42 L HA -0.191 4.150 4.340 0.002 0.000 0.210 42 L C 0.033 176.856 176.870 -0.078 0.000 1.072 42 L CA 1.113 55.867 54.840 -0.143 0.000 0.749 42 L CB -0.944 41.044 42.059 -0.118 0.000 0.889 42 L HN 0.380 nan 8.230 nan 0.000 0.432 43 N N -0.116 118.552 118.700 -0.054 0.000 2.642 43 N HA -0.198 4.543 4.740 0.002 0.000 0.269 43 N C 0.725 176.215 175.510 -0.033 0.000 1.073 43 N CA 0.044 53.072 53.050 -0.037 0.000 0.748 43 N CB -1.444 37.026 38.487 -0.029 0.000 0.894 43 N HN 0.649 nan 8.380 nan 0.000 0.548 44 G N -0.308 108.471 108.800 -0.034 0.000 2.175 44 G HA2 -0.425 3.536 3.960 0.002 0.000 0.265 44 G HA3 -0.425 3.536 3.960 0.002 0.000 0.265 44 G C -0.007 174.879 174.900 -0.023 0.000 0.979 44 G CA 0.868 45.952 45.100 -0.027 0.000 0.663 44 G HN 0.852 nan 8.290 nan 0.000 0.533 45 Q N 0.648 120.431 119.800 -0.029 0.000 2.296 45 Q HA 0.550 4.892 4.340 0.002 0.000 0.257 45 Q C -0.125 175.869 176.000 -0.010 0.000 0.942 45 Q CA -0.539 55.252 55.803 -0.020 0.000 0.939 45 Q CB 0.706 29.427 28.738 -0.028 0.000 1.198 45 Q HN 0.292 nan 8.270 nan 0.000 0.429 46 D N 1.946 122.350 120.400 0.007 0.000 2.360 46 D HA 0.381 5.023 4.640 0.002 0.000 0.242 46 D C -1.210 175.121 176.300 0.051 0.000 1.184 46 D CA 0.070 54.083 54.000 0.022 0.000 0.930 46 D CB 1.009 41.821 40.800 0.019 0.000 1.161 46 D HN 0.374 nan 8.370 nan 0.000 0.447 47 V N 2.486 122.442 119.914 0.071 0.000 2.752 47 V HA 0.301 4.422 4.120 0.002 0.000 0.302 47 V C -0.249 175.905 176.094 0.100 0.000 1.133 47 V CA -0.779 61.592 62.300 0.118 0.000 0.919 47 V CB 1.772 33.712 31.823 0.194 0.000 1.026 47 V HN 0.755 nan 8.190 nan 0.000 0.429 48 N N 1.878 120.636 118.700 0.096 0.000 2.167 48 N HA 0.084 4.825 4.740 0.002 0.000 0.234 48 N C -0.050 175.512 175.510 0.087 0.000 1.312 48 N CA 0.065 53.163 53.050 0.080 0.000 0.861 48 N CB 0.597 39.118 38.487 0.056 0.000 1.217 48 N HN 0.692 nan 8.380 nan 0.000 0.504 49 D N -0.320 120.141 120.400 0.102 0.000 2.673 49 D HA 0.090 4.732 4.640 0.002 0.000 0.278 49 D C 1.141 177.502 176.300 0.103 0.000 1.393 49 D CA -0.521 53.537 54.000 0.098 0.000 0.805 49 D CB -0.230 40.615 40.800 0.075 0.000 1.110 49 D HN 0.029 nan 8.370 nan 0.000 0.476 50 L N 0.178 121.479 121.223 0.130 0.000 2.042 50 L HA -0.127 4.215 4.340 0.002 0.000 0.210 50 L C 2.010 178.931 176.870 0.085 0.000 1.076 50 L CA 1.631 56.536 54.840 0.109 0.000 0.749 50 L CB -0.730 41.436 42.059 0.178 0.000 0.893 50 L HN 0.194 nan 8.230 nan 0.000 0.432 51 Y N 0.481 120.798 120.300 0.030 0.000 2.114 51 Y HA -0.249 4.303 4.550 0.003 0.000 0.284 51 Y C 2.498 178.406 175.900 0.014 0.000 1.143 51 Y CA 2.242 60.354 58.100 0.020 0.000 1.135 51 Y CB -0.175 38.301 38.460 0.026 0.000 0.980 51 Y HN 0.302 nan 8.280 nan 0.000 0.499 52 E N -0.291 119.937 120.200 0.047 0.000 2.150 52 E HA -0.202 4.149 4.350 0.002 0.000 0.193 52 E C 2.104 178.668 176.600 -0.060 0.000 0.985 52 E CA 1.186 57.574 56.400 -0.020 0.000 0.814 52 E CB -0.367 29.376 29.700 0.071 0.000 0.752 52 E HN 0.439 nan 8.360 nan 0.000 0.466 53 L N 0.826 122.017 121.223 -0.053 0.000 2.017 53 L HA -0.148 4.193 4.340 0.002 0.000 0.208 53 L C 2.251 179.035 176.870 -0.143 0.000 1.073 53 L CA 1.390 56.181 54.840 -0.081 0.000 0.745 53 L CB -0.432 41.571 42.059 -0.094 0.000 0.894 53 L HN -0.118 nan 8.230 nan 0.000 0.432 54 V N -0.710 119.092 119.914 -0.188 0.000 2.358 54 V HA -0.244 3.878 4.120 0.002 0.000 0.246 54 V C 2.523 178.486 176.094 -0.218 0.000 1.047 54 V CA 1.522 63.695 62.300 -0.213 0.000 1.035 54 V CB -0.576 31.121 31.823 -0.210 0.000 0.658 54 V HN 0.418 nan 8.190 nan 0.000 0.452 55 L N 0.675 121.732 121.223 -0.277 0.000 2.012 55 L HA -0.138 4.204 4.340 0.002 0.000 0.210 55 L C 2.542 179.343 176.870 -0.114 0.000 1.073 55 L CA 2.341 57.039 54.840 -0.236 0.000 0.748 55 L CB -0.956 40.925 42.059 -0.297 0.000 0.891 55 L HN 0.270 nan 8.230 nan 0.000 0.431 56 A N -1.309 121.484 122.820 -0.046 0.000 1.940 56 A HA -0.195 4.126 4.320 0.002 0.000 0.219 56 A C 2.149 179.614 177.584 -0.199 0.000 1.176 56 A CA 1.622 53.648 52.037 -0.018 0.000 0.631 56 A CB -0.499 18.568 19.000 0.110 0.000 0.814 56 A HN 0.466 nan 8.150 nan 0.000 0.446 57 E N -0.477 119.630 120.200 -0.156 0.000 2.268 57 E HA -0.059 4.293 4.350 0.002 0.000 0.195 57 E C 1.915 178.412 176.600 -0.173 0.000 0.995 57 E CA 1.065 57.368 56.400 -0.161 0.000 0.836 57 E CB -0.045 29.567 29.700 -0.147 0.000 0.763 57 E HN 0.444 nan 8.360 nan 0.000 0.491 58 V N 0.268 120.075 119.914 -0.178 0.000 2.788 58 V HA -0.039 4.082 4.120 0.002 0.000 0.241 58 V C 2.031 178.020 176.094 -0.175 0.000 1.083 58 V CA 0.596 62.802 62.300 -0.156 0.000 1.103 58 V CB -0.030 31.713 31.823 -0.132 0.000 0.800 58 V HN 0.102 nan 8.190 nan 0.000 0.476 59 E N 0.049 120.124 120.200 -0.209 0.000 2.077 59 E HA -0.286 4.066 4.350 0.002 0.000 0.193 59 E C 2.200 178.602 176.600 -0.330 0.000 0.989 59 E CA 1.450 57.723 56.400 -0.212 0.000 0.800 59 E CB -0.022 29.604 29.700 -0.123 0.000 0.746 59 E HN 0.570 nan 8.360 nan 0.000 0.452 60 Q N -0.065 119.404 119.800 -0.551 0.000 2.014 60 Q HA -0.161 4.180 4.340 0.002 0.000 0.207 60 Q C -0.803 175.055 176.000 -0.238 0.000 0.993 60 Q CA 2.416 57.922 55.803 -0.496 0.000 0.850 60 Q CB -0.604 27.835 28.738 -0.498 0.000 0.916 60 Q HN 0.239 nan 8.270 nan 0.000 0.417 61 P HA -0.166 nan 4.420 nan 0.000 0.217 61 P C 1.316 178.561 177.300 -0.091 0.000 1.150 61 P CA 0.921 63.953 63.100 -0.115 0.000 0.832 61 P CB -0.101 31.538 31.700 -0.102 0.000 0.787 62 L N -0.371 120.791 121.223 -0.101 0.000 2.017 62 L HA -0.132 4.210 4.340 0.002 0.000 0.208 62 L C 2.405 179.244 176.870 -0.053 0.000 1.073 62 L CA 1.822 56.618 54.840 -0.073 0.000 0.745 62 L CB -1.595 40.420 42.059 -0.073 0.000 0.894 62 L HN -0.180 nan 8.230 nan 0.000 0.432 63 L N -0.599 120.588 121.223 -0.059 0.000 2.083 63 L HA -0.210 4.132 4.340 0.002 0.000 0.209 63 L C 2.298 179.159 176.870 -0.015 0.000 1.083 63 L CA 1.637 56.463 54.840 -0.024 0.000 0.752 63 L CB -0.718 41.332 42.059 -0.014 0.000 0.899 63 L HN 0.367 nan 8.230 nan 0.000 0.433 64 D N -0.471 119.908 120.400 -0.035 0.000 2.097 64 D HA -0.204 4.437 4.640 0.002 0.000 0.195 64 D C 2.347 178.648 176.300 0.002 0.000 0.989 64 D CA 1.221 55.210 54.000 -0.018 0.000 0.827 64 D CB 0.169 40.947 40.800 -0.036 0.000 0.966 64 D HN 0.074 nan 8.370 nan 0.000 0.456 65 M N 0.031 119.628 119.600 -0.006 0.000 2.132 65 M HA -0.091 4.391 4.480 0.002 0.000 0.263 65 M C 2.418 178.749 176.300 0.052 0.000 1.065 65 M CA 0.660 55.968 55.300 0.014 0.000 1.122 65 M CB -0.948 31.644 32.600 -0.014 0.000 1.365 65 M HN 0.082 nan 8.290 nan 0.000 0.411 66 V N 0.979 120.911 119.914 0.030 0.000 2.295 66 V HA -0.269 3.852 4.120 0.002 0.000 0.246 66 V C 2.470 178.632 176.094 0.112 0.000 1.049 66 V CA 1.497 63.834 62.300 0.061 0.000 1.024 66 V CB -0.215 31.622 31.823 0.023 0.000 0.648 66 V HN 0.338 nan 8.190 nan 0.000 0.447 67 M N -0.515 119.125 119.600 0.067 0.000 2.117 67 M HA -0.215 4.267 4.480 0.002 0.000 0.262 67 M C 2.186 178.521 176.300 0.057 0.000 1.065 67 M CA 2.366 57.700 55.300 0.055 0.000 1.114 67 M CB -1.426 31.195 32.600 0.034 0.000 1.361 67 M HN 0.622 nan 8.290 nan 0.000 0.408 68 Q N -0.658 119.181 119.800 0.065 0.000 2.079 68 Q HA -0.229 4.112 4.340 0.002 0.000 0.200 68 Q C 2.151 178.191 176.000 0.066 0.000 0.974 68 Q CA 1.587 57.423 55.803 0.054 0.000 0.840 68 Q CB -0.390 28.381 28.738 0.055 0.000 0.898 68 Q HN 0.493 nan 8.270 nan 0.000 0.430 69 Y N 1.192 121.487 120.300 -0.008 0.000 2.165 69 Y HA -0.186 4.365 4.550 0.002 0.000 0.286 69 Y C 2.141 178.038 175.900 -0.005 0.000 1.155 69 Y CA 2.114 60.210 58.100 -0.007 0.000 1.164 69 Y CB -0.203 38.252 38.460 -0.008 0.000 0.978 69 Y HN 0.355 nan 8.280 nan 0.000 0.513 70 T N -2.357 112.236 114.554 0.065 0.000 3.188 70 T HA 0.181 4.532 4.350 0.002 0.000 0.250 70 T C 0.593 175.272 174.700 -0.035 0.000 1.077 70 T CA -0.002 62.096 62.100 -0.003 0.000 0.967 70 T CB -0.374 68.538 68.868 0.074 0.000 1.006 70 T HN 0.367 nan 8.240 nan 0.000 0.552 71 R N 0.487 120.961 120.500 -0.043 0.000 3.422 71 R HA -0.184 4.158 4.340 0.002 0.000 0.267 71 R C 1.250 177.543 176.300 -0.011 0.000 1.074 71 R CA 0.387 56.466 56.100 -0.034 0.000 0.718 71 R CB -2.186 28.082 30.300 -0.053 0.000 1.157 71 R HN 0.911 nan 8.270 nan 0.000 0.440 72 G N -0.376 108.428 108.800 0.006 0.000 2.179 72 G HA2 -0.369 3.593 3.960 0.002 0.000 0.260 72 G HA3 -0.369 3.593 3.960 0.002 0.000 0.260 72 G C -0.059 174.847 174.900 0.011 0.000 0.977 72 G CA 0.212 45.318 45.100 0.010 0.000 0.641 72 G HN 0.495 nan 8.290 nan 0.000 0.533 73 N N 0.896 119.602 118.700 0.011 0.000 2.405 73 N HA 0.227 4.969 4.740 0.002 0.000 0.260 73 N C 1.519 177.042 175.510 0.022 0.000 1.152 73 N CA 0.232 53.289 53.050 0.012 0.000 0.948 73 N CB 0.468 38.960 38.487 0.008 0.000 1.111 73 N HN 0.594 nan 8.380 nan 0.000 0.485 74 Q N 1.629 121.441 119.800 0.019 0.000 2.172 74 Q HA -0.077 4.264 4.340 0.002 0.000 0.200 74 Q C 1.284 177.298 176.000 0.023 0.000 0.964 74 Q CA 1.385 57.202 55.803 0.023 0.000 0.855 74 Q CB 0.171 28.920 28.738 0.020 0.000 0.918 74 Q HN 0.614 nan 8.270 nan 0.000 0.444 75 T N 0.644 115.209 114.554 0.019 0.000 2.708 75 T HA -0.153 4.198 4.350 0.002 0.000 0.266 75 T C 1.736 176.450 174.700 0.024 0.000 1.037 75 T CA 1.067 63.178 62.100 0.019 0.000 1.146 75 T CB -0.125 68.752 68.868 0.015 0.000 0.865 75 T HN 0.215 nan 8.240 nan 0.000 0.435 76 R N 0.501 121.018 120.500 0.028 0.000 2.081 76 R HA -0.029 4.312 4.340 0.002 0.000 0.235 76 R C 2.671 179.001 176.300 0.051 0.000 1.131 76 R CA 1.289 57.413 56.100 0.039 0.000 0.960 76 R CB -0.409 29.916 30.300 0.042 0.000 0.856 76 R HN 0.379 nan 8.270 nan 0.000 0.436 77 A N 0.659 123.510 122.820 0.051 0.000 1.883 77 A HA -0.153 4.168 4.320 0.002 0.000 0.217 77 A C 2.312 179.917 177.584 0.035 0.000 1.186 77 A CA 1.817 53.885 52.037 0.052 0.000 0.624 77 A CB -0.747 18.282 19.000 0.048 0.000 0.822 77 A HN 0.493 nan 8.150 nan 0.000 0.444 78 A N -0.380 122.457 122.820 0.030 0.000 1.902 78 A HA -0.026 4.295 4.320 0.002 0.000 0.217 78 A C 2.177 179.773 177.584 0.020 0.000 1.181 78 A CA 1.484 53.535 52.037 0.023 0.000 0.623 78 A CB -0.604 18.409 19.000 0.021 0.000 0.818 78 A HN 0.476 nan 8.150 nan 0.000 0.443 79 L N -1.217 120.019 121.223 0.022 0.000 2.046 79 L HA -0.193 4.148 4.340 0.002 0.000 0.208 79 L C 2.835 179.715 176.870 0.017 0.000 1.077 79 L CA 1.446 56.298 54.840 0.019 0.000 0.747 79 L CB -0.456 41.616 42.059 0.022 0.000 0.896 79 L HN 0.416 nan 8.230 nan 0.000 0.432 80 M N -1.303 118.310 119.600 0.022 0.000 2.229 80 M HA -0.195 4.286 4.480 0.002 0.000 0.264 80 M C 2.151 178.449 176.300 -0.004 0.000 1.063 80 M CA 1.603 56.909 55.300 0.010 0.000 1.114 80 M CB -0.134 32.475 32.600 0.014 0.000 1.387 80 M HN 0.294 nan 8.290 nan 0.000 0.420 81 M N -1.090 118.512 119.600 0.002 0.000 2.514 81 M HA 0.126 4.607 4.480 0.002 0.000 0.258 81 M C 1.183 177.485 176.300 0.003 0.000 1.119 81 M CA 0.831 56.130 55.300 -0.001 0.000 1.111 81 M CB 0.116 32.719 32.600 0.005 0.000 1.390 81 M HN 0.523 nan 8.290 nan 0.000 0.475 82 G N 2.916 111.720 108.800 0.006 0.000 2.137 82 G HA2 -0.222 3.740 3.960 0.002 0.000 0.237 82 G HA3 -0.222 3.740 3.960 0.002 0.000 0.237 82 G C 0.048 174.954 174.900 0.011 0.000 1.002 82 G CA 0.448 45.553 45.100 0.008 0.000 0.702 82 G HN 0.601 nan 8.290 nan 0.000 0.515 83 I N -2.567 118.011 120.570 0.014 0.000 2.957 83 I HA 0.796 4.968 4.170 0.002 0.000 0.310 83 I C 0.053 176.179 176.117 0.016 0.000 1.063 83 I CA -1.475 59.835 61.300 0.016 0.000 1.033 83 I CB 1.732 39.745 38.000 0.020 0.000 1.230 83 I HN 0.104 nan 8.210 nan 0.000 0.447 84 N N 2.393 121.102 118.700 0.015 0.000 2.493 84 N HA 0.223 4.965 4.740 0.002 0.000 0.275 84 N C 0.524 176.043 175.510 0.016 0.000 1.186 84 N CA -0.477 52.581 53.050 0.014 0.000 0.978 84 N CB 1.237 39.731 38.487 0.012 0.000 1.184 84 N HN 0.855 nan 8.380 nan 0.000 0.487 85 R N 0.523 121.032 120.500 0.015 0.000 2.117 85 R HA -0.123 4.219 4.340 0.002 0.000 0.243 85 R C 1.757 178.066 176.300 0.015 0.000 1.143 85 R CA 1.980 58.090 56.100 0.016 0.000 0.968 85 R CB -0.884 29.424 30.300 0.014 0.000 0.863 85 R HN 0.835 nan 8.270 nan 0.000 0.444 86 G N -1.005 107.802 108.800 0.012 0.000 2.402 86 G HA2 -0.214 3.747 3.960 0.002 0.000 0.216 86 G HA3 -0.214 3.747 3.960 0.002 0.000 0.216 86 G C 1.297 176.205 174.900 0.012 0.000 1.162 86 G CA 1.161 46.267 45.100 0.011 0.000 0.777 86 G HN 0.331 nan 8.290 nan 0.000 0.539 87 T N 1.102 115.665 114.554 0.014 0.000 2.821 87 T HA -0.104 4.247 4.350 0.002 0.000 0.267 87 T C 2.253 176.968 174.700 0.024 0.000 1.046 87 T CA 1.139 63.249 62.100 0.018 0.000 1.139 87 T CB -0.193 68.687 68.868 0.020 0.000 0.871 87 T HN 0.152 nan 8.240 nan 0.000 0.454 88 L N 1.378 122.616 121.223 0.026 0.000 1.994 88 L HA -0.056 4.285 4.340 0.002 0.000 0.208 88 L C 2.446 179.336 176.870 0.034 0.000 1.071 88 L CA 1.770 56.630 54.840 0.033 0.000 0.745 88 L CB -0.368 41.709 42.059 0.029 0.000 0.892 88 L HN 0.040 nan 8.230 nan 0.000 0.431 89 R N -0.435 120.079 120.500 0.024 0.000 2.120 89 R HA -0.201 4.140 4.340 0.002 0.000 0.234 89 R C 2.328 178.638 176.300 0.016 0.000 1.123 89 R CA 1.608 57.721 56.100 0.021 0.000 0.975 89 R CB -0.370 29.939 30.300 0.015 0.000 0.866 89 R HN 0.345 nan 8.270 nan 0.000 0.446 90 K N 1.315 121.722 120.400 0.011 0.000 2.097 90 K HA -0.130 4.191 4.320 0.002 0.000 0.205 90 K C 1.627 178.220 176.600 -0.013 0.000 1.050 90 K CA 1.446 57.731 56.287 -0.004 0.000 0.938 90 K CB 0.180 32.677 32.500 -0.005 0.000 0.718 90 K HN 0.005 nan 8.250 nan 0.000 0.442 91 K N 0.229 120.641 120.400 0.020 0.000 2.103 91 K HA -0.045 4.277 4.320 0.002 0.000 0.204 91 K C 2.037 178.701 176.600 0.107 0.000 1.052 91 K CA 1.118 57.437 56.287 0.053 0.000 0.945 91 K CB -0.049 32.525 32.500 0.124 0.000 0.722 91 K HN 0.135 nan 8.250 nan 0.000 0.443 92 L N 1.156 122.434 121.223 0.092 0.000 2.046 92 L HA -0.193 4.149 4.340 0.002 0.000 0.208 92 L C 2.609 179.520 176.870 0.069 0.000 1.077 92 L CA 1.281 56.184 54.840 0.104 0.000 0.747 92 L CB -0.313 41.784 42.059 0.063 0.000 0.896 92 L HN 0.167 nan 8.230 nan 0.000 0.432 93 K N 0.661 121.072 120.400 0.017 0.000 2.025 93 K HA -0.242 4.080 4.320 0.002 0.000 0.207 93 K C 2.243 178.809 176.600 -0.057 0.000 1.049 93 K CA 1.430 57.711 56.287 -0.011 0.000 0.933 93 K CB -0.024 32.464 32.500 -0.019 0.000 0.714 93 K HN 0.098 nan 8.250 nan 0.000 0.438 94 K N -0.064 120.254 120.400 -0.137 0.000 2.127 94 K HA -0.203 4.119 4.320 0.002 0.000 0.208 94 K C 1.142 177.512 176.600 -0.383 0.000 1.047 94 K CA 1.720 57.824 56.287 -0.305 0.000 0.927 94 K CB -0.139 32.086 32.500 -0.459 0.000 0.716 94 K HN 0.219 nan 8.250 nan 0.000 0.450 95 Y N -0.212 120.085 120.300 -0.006 0.000 2.461 95 Y HA 0.241 4.790 4.550 -0.001 0.000 0.277 95 Y C 1.239 177.136 175.900 -0.006 0.000 1.182 95 Y CA 0.281 58.376 58.100 -0.009 0.000 1.276 95 Y CB 0.505 38.957 38.460 -0.013 0.000 1.087 95 Y HN 0.337 nan 8.280 nan 0.000 0.519 96 G N 0.678 109.525 108.800 0.078 0.000 2.203 96 G HA2 -0.353 3.609 3.960 0.002 0.000 0.263 96 G HA3 -0.353 3.609 3.960 0.002 0.000 0.263 96 G C 0.626 175.563 174.900 0.063 0.000 1.012 96 G CA 0.538 45.670 45.100 0.053 0.000 0.749 96 G HN 0.442 nan 8.290 nan 0.000 0.512 97 M N -0.054 119.596 119.600 0.084 0.000 2.652 97 M HA 0.231 4.712 4.480 0.002 0.000 0.226 97 M C 0.747 177.073 176.300 0.044 0.000 1.244 97 M CA 0.504 55.843 55.300 0.065 0.000 0.986 97 M CB -0.501 32.146 32.600 0.077 0.000 1.666 97 M HN 0.523 nan 8.290 nan 0.000 0.460 98 N N 0.000 118.721 118.700 0.035 0.000 1.763 98 N HA 0.000 4.741 4.740 0.002 0.000 0.220 98 N CA 0.000 53.064 53.050 0.023 0.000 0.885 98 N CB 0.000 38.499 38.487 0.020 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667