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 3fis_1_B DATA FIRST_RESID 26 DATA SEQUENCE PLRDSVKQAL KNYFAQLNGQ DVNDLYELVL AEVEQPLLDM VMQYTRGNQT DATA SEQUENCE RAALMMGINR GTLRKKLKKY GMN 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 26 P HA 0.000 nan 4.420 nan 0.000 0.000 26 P C 0.000 177.291 177.300 -0.015 0.000 0.000 26 P CA 0.000 63.092 63.100 -0.013 0.000 0.000 26 P CB 0.000 31.693 31.700 -0.011 0.000 0.000 27 L N 1.372 122.583 121.223 -0.019 0.000 2.046 27 L HA -0.053 4.287 4.340 0.000 0.000 0.208 27 L C 2.830 179.688 176.870 -0.020 0.000 1.077 27 L CA 2.635 57.461 54.840 -0.023 0.000 0.747 27 L CB -0.639 41.403 42.059 -0.028 0.000 0.896 27 L HN 0.577 nan 8.230 nan 0.000 0.432 28 R N -1.279 119.213 120.500 -0.014 0.000 2.152 28 R HA -0.138 4.202 4.340 0.000 0.000 0.232 28 R C 1.652 177.948 176.300 -0.006 0.000 1.117 28 R CA 1.710 57.805 56.100 -0.009 0.000 0.981 28 R CB -0.991 29.308 30.300 -0.002 0.000 0.870 28 R HN 0.383 nan 8.270 nan 0.000 0.451 29 D N 0.523 120.919 120.400 -0.006 0.000 2.264 29 D HA -0.039 4.602 4.640 0.000 0.000 0.208 29 D C 1.388 177.683 176.300 -0.008 0.000 0.966 29 D CA 1.222 55.220 54.000 -0.003 0.000 0.864 29 D CB 0.237 41.036 40.800 -0.002 0.000 0.933 29 D HN 0.345 nan 8.370 nan 0.000 0.499 30 S N -0.014 115.676 115.700 -0.016 0.000 2.395 30 S HA -0.055 4.415 4.470 0.000 0.000 0.225 30 S C 2.365 176.947 174.600 -0.031 0.000 1.027 30 S CA 0.189 58.376 58.200 -0.022 0.000 0.965 30 S CB 0.030 63.213 63.200 -0.028 0.000 0.812 30 S HN 0.069 nan 8.310 nan 0.000 0.482 31 V N 2.344 122.237 119.914 -0.034 0.000 2.343 31 V HA -0.217 3.903 4.120 0.000 0.000 0.247 31 V C 2.311 178.382 176.094 -0.038 0.000 1.051 31 V CA 1.657 63.929 62.300 -0.047 0.000 1.036 31 V CB -0.626 31.173 31.823 -0.041 0.000 0.654 31 V HN 0.397 nan 8.190 nan 0.000 0.451 32 K N -0.249 120.144 120.400 -0.013 0.000 2.001 32 K HA -0.310 4.010 4.320 0.000 0.000 0.214 32 K C 2.347 178.950 176.600 0.004 0.000 1.050 32 K CA 2.196 58.488 56.287 0.008 0.000 0.934 32 K CB -0.322 32.191 32.500 0.021 0.000 0.718 32 K HN 0.332 nan 8.250 nan 0.000 0.443 33 Q N 0.614 120.415 119.800 0.001 0.000 2.061 33 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 33 Q C 1.855 177.849 176.000 -0.009 0.000 0.984 33 Q CA 2.130 57.935 55.803 0.004 0.000 0.846 33 Q CB -0.389 28.350 28.738 0.001 0.000 0.902 33 Q HN 0.364 nan 8.270 nan 0.000 0.421 34 A N -0.245 122.555 122.820 -0.033 0.000 1.940 34 A HA -0.159 4.161 4.320 0.000 0.000 0.219 34 A C 1.852 179.390 177.584 -0.076 0.000 1.176 34 A CA 1.480 53.486 52.037 -0.052 0.000 0.631 34 A CB -0.584 18.364 19.000 -0.087 0.000 0.814 34 A HN 0.434 nan 8.150 nan 0.000 0.446 35 L N -0.449 120.702 121.223 -0.119 0.000 2.179 35 L HA -0.026 4.314 4.340 0.000 0.000 0.208 35 L C 2.245 179.018 176.870 -0.163 0.000 1.096 35 L CA 1.631 56.317 54.840 -0.257 0.000 0.779 35 L CB -1.073 40.844 42.059 -0.238 0.000 0.922 35 L HN 0.404 nan 8.230 nan 0.000 0.443 36 K N -0.206 120.209 120.400 0.025 0.000 1.991 36 K HA -0.164 4.157 4.320 0.000 0.000 0.212 36 K C 1.744 178.404 176.600 0.099 0.000 1.049 36 K CA 1.489 57.849 56.287 0.122 0.000 0.932 36 K CB -0.147 32.407 32.500 0.091 0.000 0.717 36 K HN 0.294 nan 8.250 nan 0.000 0.441 37 N N 0.205 118.938 118.700 0.055 0.000 2.309 37 N HA -0.167 4.573 4.740 0.000 0.000 0.182 37 N C 1.581 177.124 175.510 0.056 0.000 1.018 37 N CA 0.945 54.023 53.050 0.047 0.000 0.876 37 N CB -0.283 38.224 38.487 0.033 0.000 0.972 37 N HN 0.257 nan 8.380 nan 0.000 0.434 38 Y N 0.633 120.865 120.300 -0.113 0.000 2.130 38 Y HA -0.091 4.460 4.550 0.000 0.000 0.287 38 Y C 1.819 177.687 175.900 -0.054 0.000 1.124 38 Y CA 1.297 59.305 58.100 -0.153 0.000 1.118 38 Y CB -0.543 37.720 38.460 -0.328 0.000 0.994 38 Y HN -0.171 nan 8.280 nan 0.000 0.497 39 F N 0.315 120.268 119.950 0.005 0.000 2.202 39 F HA -0.152 4.375 4.527 -0.000 0.000 0.301 39 F C 2.587 178.324 175.800 -0.106 0.000 1.082 39 F CA 0.898 58.851 58.000 -0.079 0.000 1.313 39 F CB -1.495 37.528 39.000 0.040 0.000 1.024 39 F HN 0.189 nan 8.300 nan 0.000 0.495 40 A N -0.284 122.604 122.820 0.115 0.000 1.883 40 A HA -0.200 4.120 4.320 0.000 0.000 0.217 40 A C 1.994 179.566 177.584 -0.020 0.000 1.186 40 A CA 1.362 53.424 52.037 0.041 0.000 0.624 40 A CB -0.677 18.346 19.000 0.038 0.000 0.822 40 A HN 0.271 nan 8.150 nan 0.000 0.444 41 Q N -0.125 119.632 119.800 -0.072 0.000 2.557 41 Q HA 0.090 4.430 4.340 0.000 0.000 0.217 41 Q C 1.650 177.559 176.000 -0.152 0.000 0.978 41 Q CA 0.397 56.135 55.803 -0.108 0.000 0.950 41 Q CB -0.534 28.125 28.738 -0.130 0.000 0.991 41 Q HN 0.730 nan 8.270 nan 0.000 0.533 42 L N 0.398 121.537 121.223 -0.141 0.000 2.127 42 L HA -0.052 4.288 4.340 0.000 0.000 0.203 42 L C 0.145 176.981 176.870 -0.057 0.000 1.080 42 L CA 0.266 55.037 54.840 -0.115 0.000 0.768 42 L CB -0.256 41.767 42.059 -0.059 0.000 0.924 42 L HN 0.342 nan 8.230 nan 0.000 0.444 43 N N 0.928 119.606 118.700 -0.037 0.000 2.699 43 N HA -0.218 4.522 4.740 0.000 0.000 0.256 43 N C 0.842 176.339 175.510 -0.021 0.000 0.993 43 N CA 0.870 53.906 53.050 -0.024 0.000 0.759 43 N CB -2.021 36.453 38.487 -0.022 0.000 0.906 43 N HN 0.561 nan 8.380 nan 0.000 0.541 44 G N -0.860 107.927 108.800 -0.022 0.000 2.246 44 G HA2 -0.295 3.665 3.960 0.000 0.000 0.273 44 G HA3 -0.295 3.665 3.960 0.000 0.000 0.273 44 G C 0.101 174.993 174.900 -0.013 0.000 1.055 44 G CA 1.177 46.265 45.100 -0.019 0.000 0.851 44 G HN 1.001 nan 8.290 nan 0.000 0.500 45 Q N -0.818 118.975 119.800 -0.011 0.000 3.156 45 Q HA 0.735 5.075 4.340 0.000 0.000 0.301 45 Q C -0.578 175.430 176.000 0.014 0.000 1.026 45 Q CA -0.874 54.928 55.803 -0.001 0.000 0.827 45 Q CB 0.964 29.700 28.738 -0.004 0.000 1.490 45 Q HN 0.149 nan 8.270 nan 0.000 0.492 46 D N 0.043 120.457 120.400 0.024 0.000 2.255 46 D HA 0.476 5.116 4.640 0.000 0.000 0.249 46 D C -0.654 175.688 176.300 0.072 0.000 1.078 46 D CA -0.249 53.777 54.000 0.044 0.000 0.896 46 D CB 1.728 42.551 40.800 0.038 0.000 1.194 46 D HN 0.287 nan 8.370 nan 0.000 0.429 47 V N 1.657 121.631 119.914 0.100 0.000 2.760 47 V HA 0.310 4.430 4.120 0.000 0.000 0.309 47 V C -0.106 176.058 176.094 0.117 0.000 1.077 47 V CA -0.906 61.480 62.300 0.145 0.000 0.910 47 V CB 1.824 33.793 31.823 0.244 0.000 1.008 47 V HN 0.767 nan 8.190 nan 0.000 0.424 48 N N 0.618 119.381 118.700 0.105 0.000 2.527 48 N HA 0.284 5.024 4.740 0.000 0.000 0.279 48 N C -0.377 175.184 175.510 0.085 0.000 1.571 48 N CA 0.031 53.131 53.050 0.084 0.000 0.858 48 N CB 0.594 39.118 38.487 0.062 0.000 1.422 48 N HN 0.710 nan 8.380 nan 0.000 0.491 49 D N -1.616 118.845 120.400 0.101 0.000 2.520 49 D HA 0.011 4.651 4.640 0.000 0.000 0.386 49 D C 1.036 177.388 176.300 0.087 0.000 1.267 49 D CA -0.491 53.562 54.000 0.088 0.000 0.958 49 D CB -0.383 40.460 40.800 0.072 0.000 1.462 49 D HN 0.067 nan 8.370 nan 0.000 0.438 50 L N 0.134 121.419 121.223 0.103 0.000 2.197 50 L HA -0.216 4.124 4.340 0.000 0.000 0.215 50 L C 1.887 178.792 176.870 0.058 0.000 1.095 50 L CA 1.460 56.329 54.840 0.048 0.000 0.764 50 L CB -0.335 41.779 42.059 0.092 0.000 0.897 50 L HN 0.252 nan 8.230 nan 0.000 0.436 51 Y N 0.396 120.692 120.300 -0.006 0.000 2.206 51 Y HA -0.208 4.342 4.550 0.000 0.000 0.292 51 Y C 2.546 178.439 175.900 -0.013 0.000 1.123 51 Y CA 1.675 59.769 58.100 -0.010 0.000 1.142 51 Y CB -0.166 38.299 38.460 0.008 0.000 1.006 51 Y HN 0.148 nan 8.280 nan 0.000 0.518 52 E N 0.103 120.298 120.200 -0.010 0.000 2.049 52 E HA -0.292 4.058 4.350 0.000 0.000 0.198 52 E C 2.179 178.718 176.600 -0.103 0.000 1.007 52 E CA 1.687 58.046 56.400 -0.068 0.000 0.809 52 E CB -0.491 29.225 29.700 0.026 0.000 0.749 52 E HN 0.492 nan 8.360 nan 0.000 0.450 53 L N 0.134 121.310 121.223 -0.078 0.000 2.261 53 L HA -0.158 4.182 4.340 0.000 0.000 0.216 53 L C 1.972 178.740 176.870 -0.171 0.000 1.114 53 L CA 0.916 55.692 54.840 -0.107 0.000 0.777 53 L CB 0.159 42.150 42.059 -0.114 0.000 0.910 53 L HN 0.064 nan 8.230 nan 0.000 0.440 54 V N -1.632 118.157 119.914 -0.208 0.000 2.949 54 V HA -0.096 4.024 4.120 0.000 0.000 0.245 54 V C 2.127 178.081 176.094 -0.233 0.000 1.086 54 V CA 0.648 62.816 62.300 -0.220 0.000 1.097 54 V CB 0.178 31.882 31.823 -0.199 0.000 0.762 54 V HN 0.290 nan 8.190 nan 0.000 0.470 55 L N 0.488 121.523 121.223 -0.314 0.000 1.994 55 L HA -0.160 4.181 4.340 0.000 0.000 0.208 55 L C 2.786 179.550 176.870 -0.176 0.000 1.071 55 L CA 1.941 56.601 54.840 -0.300 0.000 0.745 55 L CB -0.717 41.102 42.059 -0.400 0.000 0.892 55 L HN 0.396 nan 8.230 nan 0.000 0.431 56 A N -0.227 122.524 122.820 -0.114 0.000 1.958 56 A HA -0.307 4.014 4.320 0.000 0.000 0.221 56 A C 2.072 179.498 177.584 -0.263 0.000 1.178 56 A CA 2.238 54.200 52.037 -0.126 0.000 0.642 56 A CB -0.515 18.489 19.000 0.007 0.000 0.816 56 A HN 0.470 nan 8.150 nan 0.000 0.453 57 E N -0.683 119.402 120.200 -0.193 0.000 2.358 57 E HA -0.024 4.326 4.350 0.000 0.000 0.195 57 E C 1.527 178.020 176.600 -0.178 0.000 1.010 57 E CA 1.142 57.435 56.400 -0.178 0.000 0.856 57 E CB 0.065 29.673 29.700 -0.154 0.000 0.795 57 E HN 0.579 nan 8.360 nan 0.000 0.504 58 V N -2.848 116.957 119.914 -0.181 0.000 3.572 58 V HA 0.256 4.377 4.120 0.000 0.000 0.260 58 V C 1.814 177.815 176.094 -0.155 0.000 1.324 58 V CA 0.756 62.967 62.300 -0.148 0.000 1.068 58 V CB 0.313 32.066 31.823 -0.116 0.000 0.837 58 V HN 0.165 nan 8.190 nan 0.000 0.450 59 E N 0.715 120.796 120.200 -0.198 0.000 2.076 59 E HA -0.201 4.149 4.350 0.000 0.000 0.190 59 E C 2.236 178.676 176.600 -0.268 0.000 0.979 59 E CA 1.327 57.627 56.400 -0.167 0.000 0.807 59 E CB -0.139 29.513 29.700 -0.081 0.000 0.761 59 E HN 0.752 nan 8.360 nan 0.000 0.454 60 Q N 0.078 119.555 119.800 -0.538 0.000 2.119 60 Q HA -0.057 4.283 4.340 0.000 0.000 0.201 60 Q C -0.836 175.015 176.000 -0.249 0.000 0.972 60 Q CA 1.432 56.902 55.803 -0.556 0.000 0.847 60 Q CB -0.361 27.886 28.738 -0.818 0.000 0.903 60 Q HN 0.304 nan 8.270 nan 0.000 0.433 61 P HA -0.142 nan 4.420 nan 0.000 0.219 61 P C 1.302 178.553 177.300 -0.082 0.000 1.150 61 P CA 0.751 63.784 63.100 -0.112 0.000 0.814 61 P CB -0.103 31.537 31.700 -0.101 0.000 0.787 62 L N -0.632 120.539 121.223 -0.087 0.000 1.976 62 L HA -0.139 4.201 4.340 0.000 0.000 0.209 62 L C 2.157 179.008 176.870 -0.032 0.000 1.071 62 L CA 1.905 56.711 54.840 -0.056 0.000 0.746 62 L CB -1.623 40.404 42.059 -0.053 0.000 0.890 62 L HN -0.179 nan 8.230 nan 0.000 0.432 63 L N 0.137 121.344 121.223 -0.026 0.000 2.081 63 L HA -0.249 4.092 4.340 0.000 0.000 0.212 63 L C 2.412 179.289 176.870 0.012 0.000 1.080 63 L CA 2.092 56.938 54.840 0.010 0.000 0.754 63 L CB -1.328 40.755 42.059 0.040 0.000 0.893 63 L HN 0.561 nan 8.230 nan 0.000 0.433 64 D N -1.355 119.039 120.400 -0.010 0.000 2.137 64 D HA -0.160 4.480 4.640 0.000 0.000 0.202 64 D C 2.038 178.343 176.300 0.009 0.000 0.970 64 D CA 0.916 54.915 54.000 -0.002 0.000 0.837 64 D CB 0.268 41.055 40.800 -0.022 0.000 0.981 64 D HN 0.116 nan 8.370 nan 0.000 0.475 65 M N 0.499 120.099 119.600 0.001 0.000 2.200 65 M HA -0.064 4.417 4.480 0.000 0.000 0.265 65 M C 2.466 178.798 176.300 0.053 0.000 1.066 65 M CA 0.437 55.747 55.300 0.017 0.000 1.127 65 M CB -1.060 31.533 32.600 -0.012 0.000 1.379 65 M HN -0.056 nan 8.290 nan 0.000 0.420 66 V N 0.435 120.373 119.914 0.040 0.000 2.343 66 V HA -0.269 3.852 4.120 0.000 0.000 0.247 66 V C 2.630 178.785 176.094 0.101 0.000 1.051 66 V CA 1.325 63.670 62.300 0.075 0.000 1.036 66 V CB -0.394 31.453 31.823 0.041 0.000 0.654 66 V HN 0.347 nan 8.190 nan 0.000 0.451 67 M N -0.805 118.833 119.600 0.064 0.000 2.080 67 M HA -0.214 4.266 4.480 0.000 0.000 0.260 67 M C 2.195 178.526 176.300 0.052 0.000 1.068 67 M CA 1.691 57.022 55.300 0.052 0.000 1.109 67 M CB -1.379 31.243 32.600 0.036 0.000 1.342 67 M HN 0.435 nan 8.290 nan 0.000 0.405 68 Q N -1.373 118.462 119.800 0.059 0.000 2.061 68 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 68 Q C 2.081 178.126 176.000 0.075 0.000 0.984 68 Q CA 1.775 57.610 55.803 0.054 0.000 0.846 68 Q CB -0.507 28.264 28.738 0.056 0.000 0.902 68 Q HN 0.509 nan 8.270 nan 0.000 0.421 69 Y N 1.472 121.770 120.300 -0.005 0.000 2.224 69 Y HA -0.173 4.377 4.550 0.000 0.000 0.289 69 Y C 2.197 178.096 175.900 -0.002 0.000 1.146 69 Y CA 1.747 59.844 58.100 -0.004 0.000 1.182 69 Y CB -0.046 38.411 38.460 -0.005 0.000 0.983 69 Y HN 0.146 nan 8.280 nan 0.000 0.524 70 T N -2.227 112.345 114.554 0.030 0.000 3.206 70 T HA 0.199 4.549 4.350 0.000 0.000 0.253 70 T C 0.416 175.079 174.700 -0.062 0.000 1.042 70 T CA -0.164 61.906 62.100 -0.050 0.000 0.931 70 T CB -0.519 68.377 68.868 0.046 0.000 1.029 70 T HN 0.325 nan 8.240 nan 0.000 0.564 71 R N 0.722 121.185 120.500 -0.062 0.000 3.264 71 R HA -0.160 4.180 4.340 0.000 0.000 0.251 71 R C 1.286 177.574 176.300 -0.021 0.000 0.971 71 R CA 0.360 56.433 56.100 -0.045 0.000 0.658 71 R CB -2.221 28.040 30.300 -0.064 0.000 1.095 71 R HN 0.852 nan 8.270 nan 0.000 0.443 72 G N -0.366 108.431 108.800 -0.004 0.000 2.175 72 G HA2 -0.406 3.554 3.960 0.000 0.000 0.265 72 G HA3 -0.406 3.554 3.960 0.000 0.000 0.265 72 G C -0.038 174.864 174.900 0.004 0.000 0.979 72 G CA 0.333 45.435 45.100 0.004 0.000 0.663 72 G HN 0.552 nan 8.290 nan 0.000 0.533 73 N N 0.672 119.373 118.700 0.000 0.000 2.402 73 N HA 0.307 5.047 4.740 0.000 0.000 0.252 73 N C 1.478 176.997 175.510 0.014 0.000 1.118 73 N CA 0.162 53.214 53.050 0.003 0.000 0.945 73 N CB 0.561 39.046 38.487 -0.004 0.000 1.147 73 N HN 0.556 nan 8.380 nan 0.000 0.495 74 Q N 1.581 121.389 119.800 0.014 0.000 2.020 74 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 74 Q C 1.280 177.292 176.000 0.019 0.000 0.982 74 Q CA 2.338 58.152 55.803 0.018 0.000 0.838 74 Q CB 0.039 28.786 28.738 0.014 0.000 0.899 74 Q HN 0.660 nan 8.270 nan 0.000 0.423 75 T N 0.651 115.214 114.554 0.014 0.000 2.684 75 T HA -0.131 4.219 4.350 0.000 0.000 0.267 75 T C 1.693 176.405 174.700 0.019 0.000 1.036 75 T CA 0.963 63.072 62.100 0.015 0.000 1.148 75 T CB -0.139 68.736 68.868 0.010 0.000 0.863 75 T HN 0.161 nan 8.240 nan 0.000 0.436 76 R N 1.158 121.670 120.500 0.020 0.000 2.127 76 R HA 0.059 4.399 4.340 0.000 0.000 0.238 76 R C 2.691 179.018 176.300 0.044 0.000 1.134 76 R CA 1.334 57.451 56.100 0.029 0.000 0.975 76 R CB -0.887 29.426 30.300 0.022 0.000 0.865 76 R HN 0.478 nan 8.270 nan 0.000 0.447 77 A N 0.726 123.571 122.820 0.043 0.000 1.929 77 A HA 0.032 4.353 4.320 0.000 0.000 0.216 77 A C 2.340 179.947 177.584 0.039 0.000 1.176 77 A CA 1.438 53.506 52.037 0.051 0.000 0.628 77 A CB -0.359 18.668 19.000 0.046 0.000 0.816 77 A HN 0.326 nan 8.150 nan 0.000 0.444 78 A N -0.117 122.721 122.820 0.030 0.000 1.872 78 A HA 0.037 4.357 4.320 0.000 0.000 0.214 78 A C 2.148 179.746 177.584 0.024 0.000 1.187 78 A CA 1.305 53.357 52.037 0.025 0.000 0.614 78 A CB -0.599 18.413 19.000 0.020 0.000 0.826 78 A HN 0.440 nan 8.150 nan 0.000 0.442 79 L N -1.279 119.958 121.223 0.025 0.000 2.012 79 L HA -0.224 4.116 4.340 0.000 0.000 0.210 79 L C 2.828 179.714 176.870 0.027 0.000 1.073 79 L CA 1.990 56.845 54.840 0.024 0.000 0.748 79 L CB -0.448 41.626 42.059 0.024 0.000 0.891 79 L HN 0.556 nan 8.230 nan 0.000 0.431 80 M N -1.080 118.542 119.600 0.037 0.000 2.267 80 M HA -0.239 4.241 4.480 0.000 0.000 0.263 80 M C 2.061 178.372 176.300 0.018 0.000 1.063 80 M CA 1.767 57.089 55.300 0.036 0.000 1.090 80 M CB 0.104 32.740 32.600 0.061 0.000 1.392 80 M HN 0.233 nan 8.290 nan 0.000 0.422 81 M N -1.803 117.808 119.600 0.019 0.000 2.516 81 M HA 0.187 4.667 4.480 0.000 0.000 0.259 81 M C 1.271 177.578 176.300 0.012 0.000 1.146 81 M CA 0.859 56.167 55.300 0.012 0.000 1.122 81 M CB 0.690 33.301 32.600 0.017 0.000 1.341 81 M HN 0.564 nan 8.290 nan 0.000 0.478 82 G N 2.124 110.932 108.800 0.014 0.000 2.175 82 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 82 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 82 G C 0.229 175.138 174.900 0.015 0.000 0.982 82 G CA 0.346 45.454 45.100 0.013 0.000 0.641 82 G HN 0.545 nan 8.290 nan 0.000 0.527 83 I N -1.171 119.409 120.570 0.017 0.000 2.924 83 I HA 0.752 4.922 4.170 0.000 0.000 0.316 83 I C 0.316 176.443 176.117 0.016 0.000 1.014 83 I CA -0.971 60.339 61.300 0.017 0.000 1.106 83 I CB 1.223 39.235 38.000 0.020 0.000 1.311 83 I HN 0.145 nan 8.210 nan 0.000 0.502 84 N N 1.738 120.446 118.700 0.014 0.000 2.448 84 N HA 0.246 4.986 4.740 0.000 0.000 0.274 84 N C 0.561 176.079 175.510 0.013 0.000 1.239 84 N CA -0.654 52.404 53.050 0.012 0.000 0.982 84 N CB 0.600 39.093 38.487 0.010 0.000 1.199 84 N HN 0.640 nan 8.380 nan 0.000 0.576 85 R N -0.593 119.914 120.500 0.011 0.000 2.096 85 R HA -0.060 4.280 4.340 0.000 0.000 0.235 85 R C 1.742 178.047 176.300 0.009 0.000 1.127 85 R CA 1.659 57.766 56.100 0.011 0.000 0.968 85 R CB -1.104 29.202 30.300 0.009 0.000 0.861 85 R HN 0.850 nan 8.270 nan 0.000 0.440 86 G N -0.558 108.246 108.800 0.007 0.000 2.422 86 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 86 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 86 G C 1.345 176.247 174.900 0.004 0.000 1.146 86 G CA 1.190 46.292 45.100 0.004 0.000 0.769 86 G HN 0.326 nan 8.290 nan 0.000 0.547 87 T N 1.183 115.741 114.554 0.007 0.000 2.708 87 T HA -0.125 4.225 4.350 0.000 0.000 0.266 87 T C 2.253 176.960 174.700 0.012 0.000 1.037 87 T CA 1.146 63.251 62.100 0.009 0.000 1.146 87 T CB -0.255 68.621 68.868 0.014 0.000 0.865 87 T HN 0.121 nan 8.240 nan 0.000 0.435 88 L N 1.103 122.336 121.223 0.017 0.000 2.042 88 L HA -0.052 4.288 4.340 0.000 0.000 0.210 88 L C 2.500 179.381 176.870 0.019 0.000 1.076 88 L CA 1.719 56.573 54.840 0.024 0.000 0.749 88 L CB -0.357 41.717 42.059 0.024 0.000 0.893 88 L HN 0.088 nan 8.230 nan 0.000 0.432 89 R N -0.951 119.555 120.500 0.009 0.000 2.090 89 R HA -0.089 4.251 4.340 0.000 0.000 0.228 89 R C 2.141 178.434 176.300 -0.012 0.000 1.110 89 R CA 0.881 56.983 56.100 0.002 0.000 0.973 89 R CB -0.188 30.113 30.300 0.001 0.000 0.869 89 R HN 0.254 nan 8.270 nan 0.000 0.440 90 K N 1.115 121.504 120.400 -0.017 0.000 2.026 90 K HA -0.101 4.219 4.320 0.000 0.000 0.208 90 K C 1.859 178.420 176.600 -0.066 0.000 1.048 90 K CA 1.251 57.515 56.287 -0.038 0.000 0.929 90 K CB -0.182 32.298 32.500 -0.032 0.000 0.713 90 K HN 0.141 nan 8.250 nan 0.000 0.439 91 K N 1.016 121.393 120.400 -0.039 0.000 2.063 91 K HA -0.070 4.250 4.320 0.000 0.000 0.208 91 K C 2.404 178.980 176.600 -0.040 0.000 1.048 91 K CA 0.916 57.180 56.287 -0.039 0.000 0.928 91 K CB -0.421 32.120 32.500 0.069 0.000 0.713 91 K HN 0.143 nan 8.250 nan 0.000 0.442 92 L N 1.157 122.389 121.223 0.015 0.000 2.017 92 L HA -0.168 4.172 4.340 0.000 0.000 0.208 92 L C 2.633 179.502 176.870 -0.002 0.000 1.073 92 L CA 1.343 56.211 54.840 0.047 0.000 0.745 92 L CB -0.338 41.743 42.059 0.036 0.000 0.894 92 L HN 0.176 nan 8.230 nan 0.000 0.432 93 K N 0.604 120.978 120.400 -0.044 0.000 2.097 93 K HA -0.211 4.109 4.320 0.000 0.000 0.206 93 K C 2.051 178.578 176.600 -0.121 0.000 1.049 93 K CA 1.661 57.913 56.287 -0.059 0.000 0.933 93 K CB -0.011 32.458 32.500 -0.053 0.000 0.717 93 K HN 0.393 nan 8.250 nan 0.000 0.442 94 K N -0.797 119.454 120.400 -0.248 0.000 2.365 94 K HA -0.111 4.209 4.320 0.000 0.000 0.199 94 K C 0.741 177.025 176.600 -0.526 0.000 1.045 94 K CA 1.147 57.199 56.287 -0.393 0.000 0.962 94 K CB -0.035 32.161 32.500 -0.507 0.000 0.759 94 K HN 0.054 nan 8.250 nan 0.000 0.469 95 Y N 1.438 121.730 120.300 -0.013 0.000 2.493 95 Y HA 0.312 4.862 4.550 0.000 0.000 0.275 95 Y C 0.778 176.671 175.900 -0.011 0.000 1.183 95 Y CA -0.681 57.410 58.100 -0.015 0.000 1.258 95 Y CB 0.251 38.700 38.460 -0.019 0.000 1.108 95 Y HN 0.282 nan 8.280 nan 0.000 0.521 96 G N 1.216 110.044 108.800 0.046 0.000 2.370 96 G HA2 -0.339 3.621 3.960 0.000 0.000 0.293 96 G HA3 -0.339 3.621 3.960 0.000 0.000 0.293 96 G C 0.626 175.557 174.900 0.053 0.000 0.992 96 G CA 0.845 45.964 45.100 0.033 0.000 1.247 96 G HN 0.517 nan 8.290 nan 0.000 0.505 97 M N -0.660 118.972 119.600 0.053 0.000 2.470 97 M HA 0.256 4.736 4.480 0.000 0.000 0.262 97 M C 1.135 177.457 176.300 0.036 0.000 1.211 97 M CA 0.380 55.716 55.300 0.059 0.000 1.125 97 M CB 0.517 33.174 32.600 0.095 0.000 1.480 97 M HN 0.458 nan 8.290 nan 0.000 0.541 98 N N 0.000 118.714 118.700 0.024 0.000 1.763 98 N HA 0.000 4.740 4.740 0.000 0.000 0.220 98 N CA 0.000 53.059 53.050 0.015 0.000 0.885 98 N CB 0.000 38.495 38.487 0.013 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667