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 4fis_1_B DATA FIRST_RESID 26 DATA SEQUENCE PLRDSVKQAL KNYFAQLNGQ DVNDLYELVL AEVEQPLLDM VMQYTRGNQT DATA SEQUENCE RAALMMGINR GTLCKKLKKY 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 0.000 177.290 177.300 -0.016 0.000 0.000 26 P CA 0.000 63.092 63.100 -0.014 0.000 0.000 26 P CB 0.000 31.693 31.700 -0.012 0.000 0.000 27 L N 1.150 122.362 121.223 -0.019 0.000 2.141 27 L HA 0.022 4.362 4.340 0.000 0.000 0.209 27 L C 2.696 179.554 176.870 -0.021 0.000 1.094 27 L CA 2.402 57.228 54.840 -0.023 0.000 0.763 27 L CB -0.656 41.387 42.059 -0.027 0.000 0.908 27 L HN 0.535 nan 8.230 nan 0.000 0.437 28 R N -1.311 119.180 120.500 -0.015 0.000 2.193 28 R HA -0.150 4.190 4.340 0.000 0.000 0.229 28 R C 1.369 177.663 176.300 -0.011 0.000 1.110 28 R CA 1.745 57.838 56.100 -0.011 0.000 0.988 28 R CB -0.912 29.385 30.300 -0.005 0.000 0.871 28 R HN 0.278 nan 8.270 nan 0.000 0.458 29 D N 0.536 120.930 120.400 -0.010 0.000 2.264 29 D HA -0.034 4.606 4.640 0.000 0.000 0.208 29 D C 1.416 177.707 176.300 -0.015 0.000 0.966 29 D CA 1.314 55.309 54.000 -0.009 0.000 0.864 29 D CB 0.220 41.015 40.800 -0.007 0.000 0.933 29 D HN 0.262 nan 8.370 nan 0.000 0.499 30 S N -0.761 114.926 115.700 -0.021 0.000 2.395 30 S HA -0.044 4.426 4.470 0.000 0.000 0.225 30 S C 2.168 176.745 174.600 -0.038 0.000 1.027 30 S CA 0.228 58.411 58.200 -0.028 0.000 0.965 30 S CB 0.031 63.213 63.200 -0.030 0.000 0.812 30 S HN 0.085 nan 8.310 nan 0.000 0.482 31 V N 2.223 122.113 119.914 -0.040 0.000 2.283 31 V HA -0.135 3.985 4.120 0.000 0.000 0.243 31 V C 2.286 178.347 176.094 -0.054 0.000 1.039 31 V CA 1.542 63.810 62.300 -0.054 0.000 1.016 31 V CB -0.558 31.239 31.823 -0.043 0.000 0.650 31 V HN 0.378 nan 8.190 nan 0.000 0.449 32 K N -0.237 120.145 120.400 -0.031 0.000 2.044 32 K HA -0.313 4.007 4.320 0.000 0.000 0.210 32 K C 2.304 178.888 176.600 -0.027 0.000 1.049 32 K CA 2.128 58.403 56.287 -0.020 0.000 0.927 32 K CB -0.228 32.274 32.500 0.003 0.000 0.713 32 K HN 0.340 nan 8.250 nan 0.000 0.443 33 Q N 0.552 120.338 119.800 -0.024 0.000 2.046 33 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 33 Q C 1.903 177.881 176.000 -0.037 0.000 0.975 33 Q CA 1.918 57.709 55.803 -0.020 0.000 0.836 33 Q CB -0.316 28.413 28.738 -0.014 0.000 0.896 33 Q HN 0.320 nan 8.270 nan 0.000 0.428 34 A N 0.026 122.814 122.820 -0.052 0.000 1.917 34 A HA -0.168 4.153 4.320 0.000 0.000 0.219 34 A C 1.859 179.382 177.584 -0.101 0.000 1.182 34 A CA 1.532 53.531 52.037 -0.063 0.000 0.633 34 A CB -0.671 18.282 19.000 -0.078 0.000 0.819 34 A HN 0.433 nan 8.150 nan 0.000 0.448 35 L N 0.413 121.529 121.223 -0.177 0.000 2.131 35 L HA -0.116 4.224 4.340 0.000 0.000 0.206 35 L C 2.616 179.242 176.870 -0.405 0.000 1.087 35 L CA 2.245 56.848 54.840 -0.394 0.000 0.767 35 L CB -0.965 40.827 42.059 -0.446 0.000 0.917 35 L HN 0.659 nan 8.230 nan 0.000 0.441 36 K N -0.972 119.357 120.400 -0.118 0.000 2.211 36 K HA -0.149 4.171 4.320 0.000 0.000 0.203 36 K C 1.401 178.027 176.600 0.042 0.000 1.050 36 K CA 1.373 57.685 56.287 0.043 0.000 0.945 36 K CB -0.351 32.195 32.500 0.075 0.000 0.732 36 K HN 0.198 nan 8.250 nan 0.000 0.451 37 N N 0.287 118.986 118.700 -0.001 0.000 2.409 37 N HA -0.092 4.648 4.740 0.000 0.000 0.179 37 N C 1.400 176.926 175.510 0.026 0.000 1.032 37 N CA 0.641 53.700 53.050 0.016 0.000 0.898 37 N CB -0.267 38.225 38.487 0.009 0.000 0.971 37 N HN 0.353 nan 8.380 nan 0.000 0.441 38 Y N -0.029 120.184 120.300 -0.146 0.000 2.243 38 Y HA -0.008 4.542 4.550 0.000 0.000 0.293 38 Y C 1.575 177.485 175.900 0.017 0.000 1.124 38 Y CA 1.109 59.130 58.100 -0.131 0.000 1.159 38 Y CB -0.307 37.987 38.460 -0.277 0.000 1.008 38 Y HN -0.146 nan 8.280 nan 0.000 0.527 39 F N 0.591 120.555 119.950 0.023 0.000 2.069 39 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 39 F C 2.725 178.458 175.800 -0.112 0.000 1.113 39 F CA 1.037 59.004 58.000 -0.055 0.000 1.214 39 F CB -1.613 37.418 39.000 0.051 0.000 0.978 39 F HN 0.177 nan 8.300 nan 0.000 0.474 40 A N 0.581 123.475 122.820 0.124 0.000 1.915 40 A HA -0.328 3.992 4.320 0.000 0.000 0.220 40 A C 2.045 179.617 177.584 -0.019 0.000 1.198 40 A CA 2.454 54.517 52.037 0.042 0.000 0.647 40 A CB -1.191 17.831 19.000 0.037 0.000 0.825 40 A HN 0.528 nan 8.150 nan 0.000 0.456 41 Q N 0.124 119.881 119.800 -0.072 0.000 2.437 41 Q HA 0.088 4.428 4.340 0.000 0.000 0.210 41 Q C 1.592 177.519 176.000 -0.122 0.000 0.972 41 Q CA 1.249 56.994 55.803 -0.096 0.000 0.903 41 Q CB -0.743 27.925 28.738 -0.116 0.000 0.967 41 Q HN 0.624 nan 8.270 nan 0.000 0.486 42 L N 1.857 122.991 121.223 -0.149 0.000 2.081 42 L HA -0.243 4.098 4.340 0.000 0.000 0.212 42 L C 0.569 177.401 176.870 -0.064 0.000 1.080 42 L CA 1.594 56.359 54.840 -0.124 0.000 0.754 42 L CB -1.098 40.916 42.059 -0.075 0.000 0.893 42 L HN 0.789 nan 8.230 nan 0.000 0.433 43 N N -0.579 118.094 118.700 -0.044 0.000 2.708 43 N HA -0.264 4.476 4.740 0.000 0.000 0.251 43 N C 0.801 176.296 175.510 -0.026 0.000 1.017 43 N CA 0.308 53.340 53.050 -0.030 0.000 0.742 43 N CB -1.909 36.562 38.487 -0.027 0.000 0.943 43 N HN 0.515 nan 8.380 nan 0.000 0.539 44 G N -0.440 108.342 108.800 -0.029 0.000 2.168 44 G HA2 -0.403 3.557 3.960 0.000 0.000 0.257 44 G HA3 -0.403 3.557 3.960 0.000 0.000 0.257 44 G C 0.065 174.956 174.900 -0.015 0.000 0.997 44 G CA 0.883 45.969 45.100 -0.024 0.000 0.708 44 G HN 1.085 nan 8.290 nan 0.000 0.520 45 Q N 0.259 120.051 119.800 -0.013 0.000 2.299 45 Q HA 0.534 4.874 4.340 0.000 0.000 0.246 45 Q C -0.418 175.590 176.000 0.014 0.000 0.935 45 Q CA -0.140 55.663 55.803 0.000 0.000 0.887 45 Q CB 0.914 29.652 28.738 0.000 0.000 1.223 45 Q HN 0.423 nan 8.270 nan 0.000 0.439 46 D N 0.857 121.272 120.400 0.025 0.000 2.193 46 D HA 0.431 5.071 4.640 0.000 0.000 0.249 46 D C -0.712 175.628 176.300 0.066 0.000 1.034 46 D CA -0.746 53.279 54.000 0.041 0.000 0.902 46 D CB 1.429 42.247 40.800 0.030 0.000 1.182 46 D HN 0.313 nan 8.370 nan 0.000 0.436 47 V N 1.782 121.756 119.914 0.100 0.000 2.472 47 V HA 0.370 4.490 4.120 0.000 0.000 0.290 47 V C 0.481 176.641 176.094 0.110 0.000 1.037 47 V CA -0.749 61.641 62.300 0.149 0.000 0.908 47 V CB 1.218 33.187 31.823 0.244 0.000 0.985 47 V HN 0.864 nan 8.190 nan 0.000 0.454 48 N N 2.738 121.497 118.700 0.097 0.000 2.466 48 N HA 0.101 4.842 4.740 0.000 0.000 0.272 48 N C -0.392 175.164 175.510 0.078 0.000 1.455 48 N CA -0.117 52.979 53.050 0.077 0.000 0.875 48 N CB 0.926 39.447 38.487 0.057 0.000 1.372 48 N HN 0.797 nan 8.380 nan 0.000 0.492 49 D N -0.417 120.037 120.400 0.089 0.000 2.619 49 D HA 0.031 4.671 4.640 0.000 0.000 0.300 49 D C 1.075 177.411 176.300 0.061 0.000 1.502 49 D CA -0.372 53.672 54.000 0.073 0.000 0.865 49 D CB -0.616 40.218 40.800 0.056 0.000 1.343 49 D HN 0.070 nan 8.370 nan 0.000 0.447 50 L N 0.078 121.347 121.223 0.077 0.000 2.129 50 L HA -0.198 4.142 4.340 0.000 0.000 0.212 50 L C 2.086 178.974 176.870 0.030 0.000 1.087 50 L CA 1.401 56.253 54.840 0.020 0.000 0.757 50 L CB -0.313 41.789 42.059 0.073 0.000 0.896 50 L HN 0.107 nan 8.230 nan 0.000 0.434 51 Y N 0.394 120.685 120.300 -0.014 0.000 2.220 51 Y HA -0.201 4.349 4.550 0.000 0.000 0.291 51 Y C 2.630 178.522 175.900 -0.013 0.000 1.129 51 Y CA 1.392 59.484 58.100 -0.014 0.000 1.161 51 Y CB -0.008 38.454 38.460 0.004 0.000 0.997 51 Y HN 0.084 nan 8.280 nan 0.000 0.522 52 E N 0.607 120.734 120.200 -0.122 0.000 2.047 52 E HA -0.195 4.155 4.350 0.000 0.000 0.191 52 E C 2.461 178.979 176.600 -0.137 0.000 0.987 52 E CA 0.999 57.308 56.400 -0.152 0.000 0.799 52 E CB -0.682 28.994 29.700 -0.040 0.000 0.752 52 E HN 0.554 nan 8.360 nan 0.000 0.449 53 L N 0.481 121.645 121.223 -0.099 0.000 2.021 53 L HA -0.222 4.118 4.340 0.000 0.000 0.215 53 L C 2.287 179.064 176.870 -0.155 0.000 1.074 53 L CA 1.457 56.233 54.840 -0.108 0.000 0.760 53 L CB -0.222 41.764 42.059 -0.122 0.000 0.889 53 L HN 0.026 nan 8.230 nan 0.000 0.433 54 V N -0.374 119.421 119.914 -0.198 0.000 2.719 54 V HA -0.239 3.881 4.120 0.000 0.000 0.252 54 V C 2.359 178.325 176.094 -0.214 0.000 1.065 54 V CA 0.895 63.075 62.300 -0.199 0.000 1.086 54 V CB 0.139 31.857 31.823 -0.175 0.000 0.700 54 V HN 0.385 nan 8.190 nan 0.000 0.467 55 L N 0.168 121.212 121.223 -0.298 0.000 1.988 55 L HA -0.117 4.224 4.340 0.000 0.000 0.207 55 L C 2.775 179.560 176.870 -0.142 0.000 1.071 55 L CA 1.925 56.599 54.840 -0.276 0.000 0.744 55 L CB -0.859 40.961 42.059 -0.399 0.000 0.893 55 L HN 0.368 nan 8.230 nan 0.000 0.433 56 A N -0.107 122.673 122.820 -0.066 0.000 1.940 56 A HA -0.335 3.985 4.320 0.000 0.000 0.221 56 A C 2.056 179.516 177.584 -0.207 0.000 1.190 56 A CA 2.415 54.433 52.037 -0.032 0.000 0.647 56 A CB -0.623 18.422 19.000 0.075 0.000 0.821 56 A HN 0.524 nan 8.150 nan 0.000 0.457 57 E N -1.101 119.004 120.200 -0.159 0.000 2.285 57 E HA -0.020 4.331 4.350 0.000 0.000 0.194 57 E C 1.613 178.116 176.600 -0.161 0.000 0.997 57 E CA 1.075 57.384 56.400 -0.152 0.000 0.845 57 E CB 0.022 29.646 29.700 -0.126 0.000 0.782 57 E HN 0.361 nan 8.360 nan 0.000 0.491 58 V N -0.887 118.928 119.914 -0.164 0.000 3.263 58 V HA 0.088 4.208 4.120 0.000 0.000 0.248 58 V C 1.521 177.516 176.094 -0.165 0.000 1.145 58 V CA 0.770 62.986 62.300 -0.140 0.000 1.107 58 V CB 0.058 31.818 31.823 -0.104 0.000 0.797 58 V HN 0.159 nan 8.190 nan 0.000 0.467 59 E N -0.093 119.976 120.200 -0.219 0.000 2.072 59 E HA -0.237 4.113 4.350 0.000 0.000 0.190 59 E C 2.020 178.411 176.600 -0.348 0.000 0.982 59 E CA 1.505 57.772 56.400 -0.222 0.000 0.803 59 E CB 0.024 29.640 29.700 -0.139 0.000 0.755 59 E HN 0.724 nan 8.360 nan 0.000 0.453 60 Q N 0.438 119.866 119.800 -0.620 0.000 2.123 60 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 60 Q C -0.901 174.946 176.000 -0.256 0.000 0.966 60 Q CA 1.046 56.502 55.803 -0.577 0.000 0.845 60 Q CB -0.369 27.865 28.738 -0.839 0.000 0.907 60 Q HN 0.131 nan 8.270 nan 0.000 0.439 61 P HA -0.176 nan 4.420 nan 0.000 0.215 61 P C 1.360 178.607 177.300 -0.089 0.000 1.157 61 P CA 0.884 63.915 63.100 -0.115 0.000 0.868 61 P CB -0.187 31.451 31.700 -0.103 0.000 0.788 62 L N -0.865 120.301 121.223 -0.094 0.000 1.997 62 L HA -0.213 4.127 4.340 0.000 0.000 0.216 62 L C 2.130 178.976 176.870 -0.041 0.000 1.074 62 L CA 2.098 56.900 54.840 -0.064 0.000 0.763 62 L CB -1.584 40.437 42.059 -0.062 0.000 0.890 62 L HN -0.133 nan 8.230 nan 0.000 0.434 63 L N 0.186 121.380 121.223 -0.047 0.000 2.046 63 L HA -0.193 4.147 4.340 0.000 0.000 0.208 63 L C 2.401 179.272 176.870 0.002 0.000 1.077 63 L CA 2.201 57.036 54.840 -0.008 0.000 0.747 63 L CB -1.280 40.782 42.059 0.006 0.000 0.896 63 L HN 0.696 nan 8.230 nan 0.000 0.432 64 D N -1.391 118.998 120.400 -0.018 0.000 2.149 64 D HA -0.205 4.435 4.640 0.000 0.000 0.201 64 D C 1.933 178.238 176.300 0.009 0.000 0.972 64 D CA 1.138 55.136 54.000 -0.003 0.000 0.835 64 D CB -0.002 40.787 40.800 -0.019 0.000 0.966 64 D HN 0.174 nan 8.370 nan 0.000 0.476 65 M N 0.450 120.049 119.600 -0.002 0.000 2.175 65 M HA -0.051 4.429 4.480 0.000 0.000 0.264 65 M C 2.451 178.778 176.300 0.045 0.000 1.063 65 M CA 0.513 55.820 55.300 0.011 0.000 1.119 65 M CB -0.699 31.889 32.600 -0.020 0.000 1.377 65 M HN -0.011 nan 8.290 nan 0.000 0.415 66 V N 0.324 120.260 119.914 0.038 0.000 2.358 66 V HA -0.250 3.870 4.120 0.000 0.000 0.246 66 V C 2.610 178.772 176.094 0.114 0.000 1.047 66 V CA 1.180 63.528 62.300 0.081 0.000 1.035 66 V CB -0.460 31.389 31.823 0.044 0.000 0.658 66 V HN 0.343 nan 8.190 nan 0.000 0.452 67 M N -0.533 119.108 119.600 0.069 0.000 2.080 67 M HA -0.220 4.260 4.480 0.000 0.000 0.260 67 M C 2.204 178.537 176.300 0.056 0.000 1.068 67 M CA 1.709 57.041 55.300 0.055 0.000 1.109 67 M CB -1.452 31.170 32.600 0.036 0.000 1.342 67 M HN 0.406 nan 8.290 nan 0.000 0.405 68 Q N -1.173 118.665 119.800 0.064 0.000 2.061 68 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 68 Q C 2.118 178.162 176.000 0.073 0.000 0.984 68 Q CA 1.887 57.724 55.803 0.057 0.000 0.846 68 Q CB -0.531 28.242 28.738 0.058 0.000 0.902 68 Q HN 0.495 nan 8.270 nan 0.000 0.421 69 Y N 1.599 121.896 120.300 -0.005 0.000 2.097 69 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 69 Y C 2.251 178.149 175.900 -0.003 0.000 1.152 69 Y CA 1.882 59.979 58.100 -0.004 0.000 1.136 69 Y CB -0.334 38.122 38.460 -0.005 0.000 0.975 69 Y HN 0.161 nan 8.280 nan 0.000 0.498 70 T N -1.341 113.216 114.554 0.006 0.000 3.317 70 T HA 0.135 4.485 4.350 0.000 0.000 0.250 70 T C 0.427 175.080 174.700 -0.077 0.000 1.106 70 T CA 0.120 62.174 62.100 -0.078 0.000 0.986 70 T CB -0.703 68.183 68.868 0.031 0.000 1.010 70 T HN 0.382 nan 8.240 nan 0.000 0.560 71 R N 0.625 121.078 120.500 -0.078 0.000 3.322 71 R HA -0.178 4.162 4.340 0.000 0.000 0.253 71 R C 1.299 177.583 176.300 -0.026 0.000 0.987 71 R CA 0.311 56.379 56.100 -0.054 0.000 0.666 71 R CB -2.368 27.886 30.300 -0.077 0.000 1.072 71 R HN 0.837 nan 8.270 nan 0.000 0.447 72 G N -0.301 108.494 108.800 -0.008 0.000 2.168 72 G HA2 -0.386 3.574 3.960 0.000 0.000 0.263 72 G HA3 -0.386 3.574 3.960 0.000 0.000 0.263 72 G C -0.074 174.827 174.900 0.002 0.000 0.977 72 G CA 0.247 45.348 45.100 0.002 0.000 0.659 72 G HN 0.526 nan 8.290 nan 0.000 0.533 73 N N 0.847 119.546 118.700 -0.002 0.000 2.448 73 N HA 0.304 5.045 4.740 0.000 0.000 0.250 73 N C 1.517 177.033 175.510 0.011 0.000 1.136 73 N CA 0.170 53.220 53.050 -0.000 0.000 0.953 73 N CB 0.444 38.925 38.487 -0.009 0.000 1.251 73 N HN 0.543 nan 8.380 nan 0.000 0.502 74 Q N 1.219 121.026 119.800 0.013 0.000 2.096 74 Q HA -0.174 4.166 4.340 0.000 0.000 0.208 74 Q C 1.150 177.162 176.000 0.019 0.000 0.993 74 Q CA 2.585 58.398 55.803 0.018 0.000 0.862 74 Q CB 0.099 28.846 28.738 0.015 0.000 0.915 74 Q HN 0.608 nan 8.270 nan 0.000 0.416 75 T N 0.011 114.574 114.554 0.014 0.000 2.904 75 T HA -0.027 4.323 4.350 0.000 0.000 0.267 75 T C 1.609 176.320 174.700 0.018 0.000 1.059 75 T CA 0.530 62.638 62.100 0.015 0.000 1.137 75 T CB -0.004 68.870 68.868 0.010 0.000 0.879 75 T HN 0.141 nan 8.240 nan 0.000 0.467 76 R N 1.250 121.761 120.500 0.018 0.000 2.096 76 R HA 0.094 4.434 4.340 0.000 0.000 0.235 76 R C 2.642 178.967 176.300 0.042 0.000 1.127 76 R CA 1.314 57.429 56.100 0.024 0.000 0.968 76 R CB -0.784 29.524 30.300 0.014 0.000 0.861 76 R HN 0.438 nan 8.270 nan 0.000 0.440 77 A N 0.598 123.444 122.820 0.043 0.000 1.968 77 A HA 0.019 4.339 4.320 0.000 0.000 0.217 77 A C 2.310 179.918 177.584 0.041 0.000 1.169 77 A CA 1.436 53.505 52.037 0.053 0.000 0.638 77 A CB -0.338 18.692 19.000 0.050 0.000 0.812 77 A HN 0.329 nan 8.150 nan 0.000 0.446 78 A N -0.087 122.752 122.820 0.031 0.000 1.898 78 A HA 0.023 4.343 4.320 0.000 0.000 0.216 78 A C 2.121 179.720 177.584 0.025 0.000 1.181 78 A CA 1.355 53.408 52.037 0.026 0.000 0.620 78 A CB -0.546 18.467 19.000 0.021 0.000 0.819 78 A HN 0.453 nan 8.150 nan 0.000 0.442 79 L N -1.282 119.956 121.223 0.026 0.000 2.093 79 L HA -0.131 4.210 4.340 0.000 0.000 0.208 79 L C 2.785 179.672 176.870 0.028 0.000 1.085 79 L CA 1.614 56.469 54.840 0.024 0.000 0.755 79 L CB -0.416 41.658 42.059 0.024 0.000 0.904 79 L HN 0.546 nan 8.230 nan 0.000 0.435 80 M N -0.774 118.849 119.600 0.037 0.000 2.254 80 M HA -0.179 4.301 4.480 0.000 0.000 0.265 80 M C 2.107 178.421 176.300 0.023 0.000 1.066 80 M CA 1.642 56.965 55.300 0.038 0.000 1.123 80 M CB 0.127 32.765 32.600 0.064 0.000 1.388 80 M HN 0.209 nan 8.290 nan 0.000 0.425 81 M N -0.674 118.940 119.600 0.023 0.000 2.595 81 M HA 0.105 4.585 4.480 0.000 0.000 0.248 81 M C 1.072 177.381 176.300 0.015 0.000 1.119 81 M CA 0.870 56.180 55.300 0.017 0.000 1.079 81 M CB 0.184 32.797 32.600 0.021 0.000 1.472 81 M HN 0.611 nan 8.290 nan 0.000 0.501 82 G N 2.112 110.922 108.800 0.017 0.000 2.148 82 G HA2 -0.250 3.710 3.960 0.000 0.000 0.254 82 G HA3 -0.250 3.710 3.960 0.000 0.000 0.254 82 G C 0.203 175.113 174.900 0.016 0.000 0.981 82 G CA 0.614 45.723 45.100 0.015 0.000 0.670 82 G HN 0.606 nan 8.290 nan 0.000 0.528 83 I N -2.201 118.380 120.570 0.019 0.000 3.100 83 I HA 0.786 4.956 4.170 0.000 0.000 0.312 83 I C 0.192 176.319 176.117 0.017 0.000 1.063 83 I CA -1.220 60.092 61.300 0.019 0.000 1.031 83 I CB 1.397 39.410 38.000 0.023 0.000 1.243 83 I HN 0.096 nan 8.210 nan 0.000 0.483 84 N N 1.362 120.071 118.700 0.016 0.000 2.413 84 N HA 0.341 5.081 4.740 0.000 0.000 0.266 84 N C 0.443 175.962 175.510 0.014 0.000 1.238 84 N CA -0.764 52.294 53.050 0.014 0.000 0.972 84 N CB 0.650 39.144 38.487 0.011 0.000 1.210 84 N HN 0.576 nan 8.380 nan 0.000 0.547 85 R N -0.704 119.803 120.500 0.013 0.000 2.091 85 R HA -0.097 4.243 4.340 0.000 0.000 0.238 85 R C 1.968 178.275 176.300 0.011 0.000 1.136 85 R CA 1.818 57.925 56.100 0.013 0.000 0.959 85 R CB -0.961 29.345 30.300 0.010 0.000 0.856 85 R HN 0.840 nan 8.270 nan 0.000 0.437 86 G N -0.318 108.487 108.800 0.009 0.000 2.440 86 G HA2 -0.261 3.700 3.960 0.000 0.000 0.218 86 G HA3 -0.261 3.700 3.960 0.000 0.000 0.218 86 G C 1.326 176.230 174.900 0.007 0.000 1.154 86 G CA 1.393 46.497 45.100 0.006 0.000 0.767 86 G HN 0.330 nan 8.290 nan 0.000 0.552 87 T N 1.268 115.828 114.554 0.010 0.000 2.708 87 T HA -0.124 4.226 4.350 0.000 0.000 0.266 87 T C 2.248 176.959 174.700 0.018 0.000 1.037 87 T CA 1.113 63.221 62.100 0.013 0.000 1.146 87 T CB -0.309 68.570 68.868 0.018 0.000 0.865 87 T HN 0.118 nan 8.240 nan 0.000 0.435 88 L N 0.988 122.224 121.223 0.022 0.000 2.043 88 L HA -0.088 4.253 4.340 0.000 0.000 0.212 88 L C 2.507 179.392 176.870 0.025 0.000 1.075 88 L CA 1.484 56.341 54.840 0.029 0.000 0.752 88 L CB -0.965 41.111 42.059 0.027 0.000 0.891 88 L HN 0.334 nan 8.230 nan 0.000 0.432 89 C N -0.992 118.317 119.300 0.015 0.000 2.440 89 C HA -0.087 4.373 4.460 0.000 0.000 0.278 89 C C 2.680 177.668 174.990 -0.003 0.000 1.295 89 C CA 0.465 59.488 59.018 0.008 0.000 1.738 89 C CB -0.711 27.032 27.740 0.005 0.000 1.987 89 C HN 0.465 nan 8.230 nan 0.000 0.492 90 K N 1.485 121.880 120.400 -0.008 0.000 1.991 90 K HA -0.134 4.186 4.320 0.000 0.000 0.212 90 K C 1.988 178.559 176.600 -0.048 0.000 1.049 90 K CA 1.598 57.870 56.287 -0.026 0.000 0.932 90 K CB -0.303 32.185 32.500 -0.020 0.000 0.717 90 K HN 0.464 nan 8.250 nan 0.000 0.441 91 K N 0.156 120.544 120.400 -0.020 0.000 2.057 91 K HA -0.059 4.261 4.320 0.000 0.000 0.207 91 K C 2.131 178.740 176.600 0.015 0.000 1.049 91 K CA 1.151 57.431 56.287 -0.012 0.000 0.931 91 K CB -0.215 32.340 32.500 0.092 0.000 0.714 91 K HN 0.053 nan 8.250 nan 0.000 0.440 92 L N 1.074 122.326 121.223 0.049 0.000 2.083 92 L HA -0.215 4.125 4.340 0.000 0.000 0.209 92 L C 2.306 179.187 176.870 0.018 0.000 1.083 92 L CA 1.058 55.940 54.840 0.071 0.000 0.752 92 L CB -0.295 41.792 42.059 0.048 0.000 0.899 92 L HN 0.112 nan 8.230 nan 0.000 0.433 93 K N 0.455 120.833 120.400 -0.036 0.000 2.001 93 K HA -0.154 4.166 4.320 0.000 0.000 0.208 93 K C 1.977 178.499 176.600 -0.132 0.000 1.048 93 K CA 1.211 57.461 56.287 -0.061 0.000 0.932 93 K CB -0.404 32.060 32.500 -0.060 0.000 0.715 93 K HN 0.214 nan 8.250 nan 0.000 0.437 94 K N -0.073 120.168 120.400 -0.265 0.000 2.127 94 K HA -0.205 4.115 4.320 0.000 0.000 0.212 94 K C 1.827 178.122 176.600 -0.508 0.000 1.050 94 K CA 1.974 57.971 56.287 -0.482 0.000 0.929 94 K CB -0.246 31.746 32.500 -0.847 0.000 0.715 94 K HN 0.187 nan 8.250 nan 0.000 0.457 95 Y N -0.823 119.468 120.300 -0.014 0.000 2.458 95 Y HA 0.237 4.787 4.550 0.000 0.000 0.256 95 Y C 1.060 176.954 175.900 -0.011 0.000 1.159 95 Y CA 0.048 58.138 58.100 -0.015 0.000 1.261 95 Y CB 0.607 39.056 38.460 -0.018 0.000 1.119 95 Y HN 0.181 nan 8.280 nan 0.000 0.524 96 G N 0.659 109.497 108.800 0.063 0.000 2.298 96 G HA2 -0.268 3.692 3.960 0.000 0.000 0.287 96 G HA3 -0.268 3.692 3.960 0.000 0.000 0.287 96 G C 0.745 175.682 174.900 0.060 0.000 1.075 96 G CA 0.529 45.656 45.100 0.044 0.000 0.960 96 G HN 0.179 nan 8.290 nan 0.000 0.502 97 M N -0.865 118.780 119.600 0.074 0.000 2.486 97 M HA 0.179 4.659 4.480 0.000 0.000 0.264 97 M C 1.141 177.465 176.300 0.041 0.000 1.125 97 M CA 0.985 56.326 55.300 0.068 0.000 1.144 97 M CB -0.335 32.323 32.600 0.097 0.000 1.353 97 M HN 0.550 nan 8.290 nan 0.000 0.466 98 N N 0.000 118.718 118.700 0.031 0.000 1.763 98 N HA 0.000 4.740 4.740 0.000 0.000 0.220 98 N CA 0.000 53.061 53.050 0.018 0.000 0.885 98 N CB 0.000 38.498 38.487 0.018 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667