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 3i3u_1_C DATA FIRST_RESID 2 DATA SEQUENCE NDKKIELLTT YLSLYIDHHT VLADXXXXXX KYVVLDVRNX XXXXXXXQIK DATA SEQUENCE GAIAXPAKDL ATRIGELDPA KTYVVYXXXX XXTLGKTALL VLLSAGFEAY DATA SEQUENCE ELA 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.515 175.510 0.008 0.000 1.280 2 N CA 0.000 53.053 53.050 0.005 0.000 0.885 2 N CB 0.000 38.490 38.487 0.004 0.000 1.341 3 D N 1.839 122.244 120.400 0.010 0.000 2.117 3 D HA -0.112 4.528 4.640 0.000 0.000 0.197 3 D C 1.721 178.030 176.300 0.015 0.000 0.987 3 D CA 1.301 55.309 54.000 0.013 0.000 0.829 3 D CB 0.180 40.987 40.800 0.012 0.000 0.961 3 D HN 0.271 nan 8.370 nan 0.000 0.460 4 K N 0.572 120.980 120.400 0.013 0.000 2.063 4 K HA -0.132 4.188 4.320 0.000 0.000 0.208 4 K C 2.048 178.657 176.600 0.016 0.000 1.048 4 K CA 1.036 57.332 56.287 0.015 0.000 0.928 4 K CB -0.029 32.477 32.500 0.011 0.000 0.713 4 K HN 0.130 nan 8.250 nan 0.000 0.442 5 K N 0.764 121.170 120.400 0.011 0.000 2.002 5 K HA -0.121 4.199 4.320 0.000 0.000 0.209 5 K C 2.174 178.784 176.600 0.017 0.000 1.048 5 K CA 1.465 57.757 56.287 0.008 0.000 0.930 5 K CB -0.258 32.242 32.500 0.001 0.000 0.714 5 K HN 0.089 nan 8.250 nan 0.000 0.438 6 I N 1.035 121.617 120.570 0.019 0.000 2.286 6 I HA -0.260 3.910 4.170 0.000 0.000 0.248 6 I C 2.495 178.635 176.117 0.039 0.000 1.115 6 I CA 1.132 62.448 61.300 0.027 0.000 1.392 6 I CB -0.174 37.840 38.000 0.023 0.000 1.065 6 I HN 0.192 nan 8.210 nan 0.000 0.418 7 E N 1.102 121.324 120.200 0.035 0.000 2.077 7 E HA -0.239 4.111 4.350 0.000 0.000 0.193 7 E C 1.975 178.609 176.600 0.057 0.000 0.989 7 E CA 1.267 57.692 56.400 0.042 0.000 0.800 7 E CB -0.206 29.514 29.700 0.033 0.000 0.746 7 E HN 0.303 nan 8.360 nan 0.000 0.452 8 L N -0.060 121.195 121.223 0.054 0.000 2.072 8 L HA -0.010 4.330 4.340 0.000 0.000 0.205 8 L C 2.026 178.964 176.870 0.112 0.000 1.079 8 L CA 1.552 56.437 54.840 0.074 0.000 0.752 8 L CB -0.507 41.579 42.059 0.045 0.000 0.906 8 L HN 0.245 nan 8.230 nan 0.000 0.436 9 L N -1.257 120.015 121.223 0.081 0.000 2.056 9 L HA -0.166 4.174 4.340 0.000 0.000 0.207 9 L C 2.318 179.279 176.870 0.151 0.000 1.078 9 L CA 1.573 56.478 54.840 0.108 0.000 0.749 9 L CB -1.233 40.859 42.059 0.054 0.000 0.901 9 L HN 0.220 nan 8.230 nan 0.000 0.433 10 T N -1.089 113.530 114.554 0.109 0.000 2.684 10 T HA -0.193 4.157 4.350 0.000 0.000 0.267 10 T C 1.910 176.684 174.700 0.124 0.000 1.036 10 T CA 2.082 64.244 62.100 0.104 0.000 1.148 10 T CB -0.327 68.585 68.868 0.074 0.000 0.863 10 T HN 0.345 nan 8.240 nan 0.000 0.436 11 T N 0.499 115.126 114.554 0.122 0.000 2.857 11 T HA -0.005 4.345 4.350 0.000 0.000 0.266 11 T C 1.583 176.364 174.700 0.135 0.000 1.048 11 T CA 0.726 62.890 62.100 0.107 0.000 1.139 11 T CB -0.383 68.535 68.868 0.082 0.000 0.874 11 T HN 0.441 nan 8.240 nan 0.000 0.455 12 Y N 1.691 122.039 120.300 0.081 0.000 2.133 12 Y HA -0.030 4.520 4.550 -0.000 0.000 0.287 12 Y C 2.004 178.029 175.900 0.208 0.000 1.134 12 Y CA 1.190 59.363 58.100 0.122 0.000 1.133 12 Y CB -0.375 38.163 38.460 0.129 0.000 0.987 12 Y HN 0.076 nan 8.280 nan 0.000 0.502 13 L N -0.189 121.271 121.223 0.395 0.000 2.131 13 L HA -0.215 4.125 4.340 0.000 0.000 0.210 13 L C 2.517 179.541 176.870 0.256 0.000 1.092 13 L CA 1.535 56.585 54.840 0.351 0.000 0.759 13 L CB -0.752 41.453 42.059 0.243 0.000 0.903 13 L HN 0.357 nan 8.230 nan 0.000 0.435 14 S N -0.565 115.237 115.700 0.170 0.000 2.595 14 S HA -0.037 4.434 4.470 0.000 0.000 0.235 14 S C 1.642 176.325 174.600 0.137 0.000 0.974 14 S CA 0.484 58.781 58.200 0.161 0.000 0.942 14 S CB -0.368 62.906 63.200 0.122 0.000 0.766 14 S HN 0.437 nan 8.310 nan 0.000 0.536 15 L N -0.794 120.424 121.223 -0.008 0.000 2.446 15 L HA 0.310 4.650 4.340 0.000 0.000 0.219 15 L C 0.061 176.772 176.870 -0.265 0.000 1.116 15 L CA 0.116 54.812 54.840 -0.240 0.000 0.844 15 L CB -0.142 41.587 42.059 -0.551 0.000 0.970 15 L HN 0.315 nan 8.230 nan 0.000 0.457 16 Y N -0.563 119.798 120.300 0.102 0.000 2.496 16 Y HA 0.512 5.063 4.550 0.001 0.000 0.331 16 Y C -0.045 175.920 175.900 0.108 0.000 1.140 16 Y CA -0.829 57.333 58.100 0.104 0.000 1.166 16 Y CB 1.979 40.465 38.460 0.044 0.000 1.249 16 Y HN -0.239 nan 8.280 nan 0.000 0.479 17 I N 1.312 122.001 120.570 0.199 0.000 2.569 17 I HA 0.279 4.449 4.170 0.000 0.000 0.296 17 I C -0.728 175.394 176.117 0.008 0.000 1.028 17 I CA -0.931 60.339 61.300 -0.050 0.000 1.082 17 I CB 1.331 39.202 38.000 -0.216 0.000 1.264 17 I HN 0.627 nan 8.210 nan 0.000 0.429 18 D N 5.374 125.758 120.400 -0.026 0.000 2.571 18 D HA -0.149 4.491 4.640 0.000 0.000 0.231 18 D C 1.193 177.550 176.300 0.095 0.000 1.133 18 D CA 0.557 54.605 54.000 0.080 0.000 0.862 18 D CB 0.680 41.515 40.800 0.059 0.000 1.179 18 D HN 0.577 nan 8.370 nan 0.000 0.474 19 H N 2.698 121.770 119.070 0.003 0.000 2.502 19 H HA -0.067 4.488 4.556 -0.001 0.000 0.283 19 H C 1.454 176.784 175.328 0.003 0.000 1.015 19 H CA 1.582 57.626 56.048 -0.007 0.000 1.298 19 H CB -0.515 29.256 29.762 0.016 0.000 1.411 19 H HN 0.707 nan 8.280 nan 0.000 0.556 20 H N 1.225 119.953 119.070 -0.570 0.000 2.384 20 H HA 0.028 4.584 4.556 0.000 0.000 0.300 20 H C 1.610 176.817 175.328 -0.203 0.000 1.057 20 H CA 2.039 57.808 56.048 -0.465 0.000 1.370 20 H CB 0.105 29.634 29.762 -0.389 0.000 1.417 20 H HN 0.228 nan 8.280 nan 0.000 0.527 21 T N 0.178 114.642 114.554 -0.151 0.000 2.746 21 T HA -0.134 4.216 4.350 0.000 0.000 0.267 21 T C 2.151 176.760 174.700 -0.151 0.000 1.039 21 T CA 1.369 63.390 62.100 -0.132 0.000 1.142 21 T CB -0.418 68.417 68.868 -0.056 0.000 0.866 21 T HN 0.137 nan 8.240 nan 0.000 0.444 22 V N 1.884 121.668 119.914 -0.217 0.000 2.233 22 V HA -0.131 3.990 4.120 0.000 0.000 0.247 22 V C 2.530 178.555 176.094 -0.114 0.000 1.050 22 V CA 1.352 63.535 62.300 -0.195 0.000 1.010 22 V CB -0.672 31.030 31.823 -0.200 0.000 0.637 22 V HN 0.383 nan 8.190 nan 0.000 0.444 23 L N -0.038 121.083 121.223 -0.169 0.000 2.201 23 L HA -0.084 4.256 4.340 0.000 0.000 0.212 23 L C 2.677 179.438 176.870 -0.181 0.000 1.105 23 L CA 2.092 56.837 54.840 -0.158 0.000 0.775 23 L CB -1.863 40.094 42.059 -0.170 0.000 0.913 23 L HN 0.412 nan 8.230 nan 0.000 0.440 24 A N -0.209 122.447 122.820 -0.274 0.000 1.877 24 A HA -0.203 4.117 4.320 0.000 0.000 0.216 24 A C 1.305 178.826 177.584 -0.105 0.000 1.186 24 A CA 1.103 52.979 52.037 -0.268 0.000 0.620 24 A CB -0.564 18.212 19.000 -0.374 0.000 0.822 24 A HN 0.425 nan 8.150 nan 0.000 0.443 33 Y N 0.759 120.992 120.300 -0.112 0.000 2.338 33 Y HA 0.435 4.985 4.550 -0.000 0.000 0.333 33 Y C -0.386 175.420 175.900 -0.157 0.000 0.968 33 Y CA -1.430 56.593 58.100 -0.129 0.000 1.123 33 Y CB 2.344 40.755 38.460 -0.082 0.000 1.165 33 Y HN -0.079 nan 8.280 nan 0.000 0.452 34 V N 5.084 124.948 119.914 -0.084 0.000 2.257 34 V HA 0.265 4.385 4.120 0.000 0.000 0.269 34 V C 0.058 176.172 176.094 0.034 0.000 1.040 34 V CA -0.946 61.290 62.300 -0.107 0.000 0.813 34 V CB 0.517 32.148 31.823 -0.320 0.000 1.065 34 V HN 0.570 nan 8.190 nan 0.000 0.457 35 V N 6.142 126.082 119.914 0.042 0.000 2.872 35 V HA 0.179 4.299 4.120 0.000 0.000 0.307 35 V C 0.166 176.316 176.094 0.093 0.000 1.072 35 V CA 0.209 62.538 62.300 0.049 0.000 1.148 35 V CB 1.011 32.815 31.823 -0.032 0.000 0.954 35 V HN 0.620 nan 8.190 nan 0.000 0.490 36 L N 3.334 124.624 121.223 0.111 0.000 2.446 36 L HA 0.403 4.743 4.340 0.000 0.000 0.268 36 L C -0.573 176.378 176.870 0.135 0.000 0.975 36 L CA -0.543 54.362 54.840 0.108 0.000 0.848 36 L CB 1.874 43.985 42.059 0.087 0.000 1.225 36 L HN 0.553 nan 8.230 nan 0.000 0.410 37 D N 2.623 123.110 120.400 0.144 0.000 2.359 37 D HA 0.109 4.749 4.640 0.000 0.000 0.250 37 D C 0.926 177.286 176.300 0.100 0.000 1.264 37 D CA -0.110 54.015 54.000 0.208 0.000 0.911 37 D CB 1.712 42.636 40.800 0.207 0.000 1.056 37 D HN 0.375 nan 8.370 nan 0.000 0.499 38 V N 2.762 122.721 119.914 0.075 0.000 3.052 38 V HA 0.082 4.202 4.120 0.000 0.000 0.254 38 V C 1.142 177.232 176.094 -0.007 0.000 1.100 38 V CA -0.005 62.307 62.300 0.020 0.000 1.112 38 V CB -0.705 31.124 31.823 0.009 0.000 0.738 38 V HN 0.477 nan 8.190 nan 0.000 0.469 39 R N 2.131 122.615 120.500 -0.027 0.000 2.756 39 R HA 0.145 4.485 4.340 0.000 0.000 0.264 39 R C -0.262 176.024 176.300 -0.024 0.000 1.026 39 R CA -0.042 56.030 56.100 -0.046 0.000 1.121 39 R CB -0.120 30.125 30.300 -0.093 0.000 0.999 39 R HN 0.439 nan 8.270 nan 0.000 0.449 50 I N 1.154 121.739 120.570 0.026 0.000 2.534 50 I HA 0.316 4.486 4.170 0.000 0.000 0.286 50 I C -0.764 175.322 176.117 -0.052 0.000 1.094 50 I CA -0.776 60.476 61.300 -0.079 0.000 1.055 50 I CB 1.816 39.651 38.000 -0.276 0.000 1.225 50 I HN 0.300 nan 8.210 nan 0.000 0.435 51 K N 3.928 124.308 120.400 -0.033 0.000 2.489 51 K HA 0.220 4.540 4.320 0.000 0.000 0.278 51 K C 1.126 177.707 176.600 -0.031 0.000 1.000 51 K CA 1.146 57.420 56.287 -0.022 0.000 1.012 51 K CB 0.398 32.888 32.500 -0.017 0.000 0.903 51 K HN 1.023 nan 8.250 nan 0.000 0.485 52 G N 1.102 109.891 108.800 -0.017 0.000 2.213 52 G HA2 -0.290 3.670 3.960 0.000 0.000 0.236 52 G HA3 -0.290 3.670 3.960 0.000 0.000 0.236 52 G C 0.150 175.044 174.900 -0.010 0.000 0.991 52 G CA -0.030 45.061 45.100 -0.016 0.000 0.629 52 G HN 0.837 nan 8.290 nan 0.000 0.517 53 A N 0.669 123.481 122.820 -0.015 0.000 2.409 53 A HA 0.661 4.981 4.320 0.000 0.000 0.267 53 A C 0.510 178.112 177.584 0.030 0.000 1.127 53 A CA -0.076 51.962 52.037 0.002 0.000 0.795 53 A CB 0.083 19.076 19.000 -0.012 0.000 1.061 53 A HN 0.730 nan 8.150 nan 0.000 0.502 54 I N 3.309 123.905 120.570 0.043 0.000 2.308 54 I HA 0.246 4.416 4.170 0.000 0.000 0.293 54 I C 1.192 177.336 176.117 0.045 0.000 1.078 54 I CA -0.125 61.201 61.300 0.043 0.000 1.292 54 I CB 0.634 38.665 38.000 0.051 0.000 1.423 54 I HN 0.795 nan 8.210 nan 0.000 0.493 58 A N 1.666 124.474 122.820 -0.021 0.000 1.978 58 A HA -0.189 4.131 4.320 0.000 0.000 0.220 58 A C 1.568 179.136 177.584 -0.026 0.000 1.170 58 A CA 2.001 54.022 52.037 -0.027 0.000 0.636 58 A CB -0.507 18.478 19.000 -0.024 0.000 0.810 58 A HN 0.684 nan 8.150 nan 0.000 0.448 59 K N -1.246 119.142 120.400 -0.020 0.000 2.574 59 K HA -0.066 4.254 4.320 0.000 0.000 0.193 59 K C -0.154 176.435 176.600 -0.019 0.000 1.035 59 K CA 1.406 57.682 56.287 -0.018 0.000 0.982 59 K CB -0.004 32.487 32.500 -0.014 0.000 0.795 59 K HN 0.331 nan 8.250 nan 0.000 0.491 60 D N 0.409 120.796 120.400 -0.023 0.000 2.489 60 D HA -0.010 4.630 4.640 0.000 0.000 0.231 60 D C 1.595 177.873 176.300 -0.036 0.000 1.114 60 D CA -0.102 53.884 54.000 -0.024 0.000 0.842 60 D CB 0.061 40.848 40.800 -0.021 0.000 1.133 60 D HN 0.068 nan 8.370 nan 0.000 0.506 61 L N 2.015 123.210 121.223 -0.047 0.000 2.043 61 L HA -0.151 4.189 4.340 0.000 0.000 0.212 61 L C 2.084 178.917 176.870 -0.062 0.000 1.075 61 L CA 1.974 56.770 54.840 -0.073 0.000 0.752 61 L CB -0.533 41.477 42.059 -0.083 0.000 0.891 61 L HN -0.008 nan 8.230 nan 0.000 0.432 62 A N -2.434 120.363 122.820 -0.039 0.000 2.121 62 A HA -0.118 4.202 4.320 0.000 0.000 0.218 62 A C 2.140 179.715 177.584 -0.016 0.000 1.154 62 A CA 1.890 53.914 52.037 -0.023 0.000 0.679 62 A CB -0.782 18.208 19.000 -0.016 0.000 0.795 62 A HN 0.547 nan 8.150 nan 0.000 0.458 63 T N -0.698 113.844 114.554 -0.021 0.000 3.044 63 T HA 0.063 4.413 4.350 0.000 0.000 0.255 63 T C 1.277 175.968 174.700 -0.016 0.000 1.073 63 T CA 0.605 62.697 62.100 -0.014 0.000 1.125 63 T CB 0.018 68.878 68.868 -0.013 0.000 0.908 63 T HN 0.541 nan 8.240 nan 0.000 0.480 64 R N 0.618 121.099 120.500 -0.031 0.000 2.831 64 R HA 0.391 4.731 4.340 0.000 0.000 0.337 64 R C 0.645 176.908 176.300 -0.062 0.000 1.200 64 R CA -0.163 55.914 56.100 -0.039 0.000 1.088 64 R CB -0.171 30.099 30.300 -0.049 0.000 1.397 64 R HN 0.144 nan 8.270 nan 0.000 0.581 65 I N 0.224 120.774 120.570 -0.032 0.000 3.444 65 I HA 0.066 4.237 4.170 0.000 0.000 0.287 65 I C 1.554 177.721 176.117 0.083 0.000 1.302 65 I CA 0.659 61.953 61.300 -0.008 0.000 1.368 65 I CB 0.270 38.309 38.000 0.064 0.000 1.048 65 I HN 0.289 nan 8.210 nan 0.000 0.487 66 G N -0.697 108.132 108.800 0.050 0.000 2.719 66 G HA2 -0.040 3.920 3.960 0.000 0.000 0.211 66 G HA3 -0.040 3.920 3.960 0.000 0.000 0.211 66 G C 1.397 176.340 174.900 0.071 0.000 1.140 66 G CA 0.018 45.166 45.100 0.081 0.000 0.790 66 G HN 0.428 nan 8.290 nan 0.000 0.529 67 E N 0.058 120.269 120.200 0.019 0.000 2.208 67 E HA 0.069 4.419 4.350 0.000 0.000 0.193 67 E C 0.472 177.086 176.600 0.024 0.000 0.988 67 E CA -0.108 56.301 56.400 0.015 0.000 0.828 67 E CB -0.042 29.651 29.700 -0.013 0.000 0.763 67 E HN 0.340 nan 8.360 nan 0.000 0.478 68 L N 2.189 123.377 121.223 -0.059 0.000 2.453 68 L HA 0.049 4.389 4.340 0.000 0.000 0.272 68 L C 0.276 177.279 176.870 0.220 0.000 1.182 68 L CA -0.384 54.382 54.840 -0.125 0.000 0.858 68 L CB 0.074 41.551 42.059 -0.970 0.000 1.120 68 L HN -0.049 nan 8.230 nan 0.000 0.474 69 D N 4.615 125.230 120.400 0.359 0.000 2.365 69 D HA 0.189 4.829 4.640 0.000 0.000 0.237 69 D C -1.711 174.891 176.300 0.503 0.000 1.190 69 D CA -2.136 52.068 54.000 0.340 0.000 0.867 69 D CB 1.395 42.309 40.800 0.190 0.000 1.050 69 D HN 0.173 nan 8.370 nan 0.000 0.491 70 P HA -0.105 nan 4.420 nan 0.000 0.227 70 P C 0.399 177.841 177.300 0.237 0.000 1.145 70 P CA 0.935 64.261 63.100 0.376 0.000 0.769 70 P CB 0.306 32.039 31.700 0.054 0.000 0.769 71 A N -2.270 120.661 122.820 0.185 0.000 2.140 71 A HA 0.067 4.387 4.320 0.000 0.000 0.209 71 A C 0.992 178.608 177.584 0.054 0.000 1.181 71 A CA 0.508 52.600 52.037 0.092 0.000 0.824 71 A CB -0.036 18.994 19.000 0.050 0.000 0.879 71 A HN -0.029 nan 8.150 nan 0.000 0.480 72 K N 1.185 121.610 120.400 0.041 0.000 2.144 72 K HA 0.406 4.726 4.320 0.000 0.000 0.270 72 K C -0.662 175.840 176.600 -0.162 0.000 1.005 72 K CA 0.027 56.230 56.287 -0.141 0.000 0.932 72 K CB 0.788 33.101 32.500 -0.312 0.000 1.021 72 K HN 0.102 nan 8.250 nan 0.000 0.462 73 T N 2.570 117.032 114.554 -0.153 0.000 2.806 73 T HA 0.328 4.679 4.350 0.000 0.000 0.290 73 T C -0.454 174.208 174.700 -0.063 0.000 0.966 73 T CA -0.262 61.879 62.100 0.068 0.000 1.060 73 T CB 0.096 69.144 68.868 0.300 0.000 0.927 73 T HN 0.187 nan 8.240 nan 0.000 0.485 74 Y N 1.325 121.736 120.300 0.185 0.000 2.361 74 Y HA 0.532 5.082 4.550 0.000 0.000 0.332 74 Y C 0.062 176.029 175.900 0.112 0.000 1.101 74 Y CA -0.924 57.235 58.100 0.099 0.000 1.137 74 Y CB 1.340 39.784 38.460 -0.027 0.000 1.207 74 Y HN 0.276 nan 8.280 nan 0.000 0.463 75 V N 4.526 124.565 119.914 0.209 0.000 2.378 75 V HA 0.357 4.478 4.120 0.000 0.000 0.288 75 V C -0.600 175.568 176.094 0.123 0.000 1.016 75 V CA -1.062 61.312 62.300 0.124 0.000 0.840 75 V CB 1.315 33.144 31.823 0.011 0.000 0.994 75 V HN 0.592 nan 8.190 nan 0.000 0.431 76 V N 2.846 122.826 119.914 0.110 0.000 2.465 76 V HA 0.496 4.616 4.120 0.000 0.000 0.279 76 V C -0.168 176.034 176.094 0.180 0.000 1.045 76 V CA -0.492 61.874 62.300 0.111 0.000 0.938 76 V CB 0.679 32.532 31.823 0.051 0.000 0.986 76 V HN 0.779 nan 8.190 nan 0.000 0.467 85 L N 2.670 123.888 121.223 -0.008 0.000 2.005 85 L HA 0.397 4.737 4.340 0.000 0.000 0.207 85 L C 2.711 179.570 176.870 -0.019 0.000 1.072 85 L CA 2.627 57.457 54.840 -0.016 0.000 0.744 85 L CB -0.947 41.098 42.059 -0.023 0.000 0.895 85 L HN 0.537 nan 8.230 nan 0.000 0.433 86 G N -1.185 107.607 108.800 -0.014 0.000 2.450 86 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 86 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 86 G C 1.723 176.602 174.900 -0.034 0.000 1.130 86 G CA 0.974 46.068 45.100 -0.011 0.000 0.760 86 G HN 0.353 nan 8.290 nan 0.000 0.557 87 K N -0.328 120.049 120.400 -0.038 0.000 2.076 87 K HA 0.007 4.327 4.320 0.000 0.000 0.204 87 K C 2.807 179.374 176.600 -0.056 0.000 1.051 87 K CA 1.305 57.552 56.287 -0.067 0.000 0.949 87 K CB -0.232 32.234 32.500 -0.056 0.000 0.726 87 K HN 0.164 nan 8.250 nan 0.000 0.443 88 T N 1.273 115.805 114.554 -0.037 0.000 2.699 88 T HA -0.216 4.134 4.350 0.000 0.000 0.268 88 T C 1.953 176.630 174.700 -0.039 0.000 1.036 88 T CA 1.526 63.606 62.100 -0.033 0.000 1.147 88 T CB -0.319 68.535 68.868 -0.024 0.000 0.862 88 T HN 0.329 nan 8.240 nan 0.000 0.446 89 A N 1.298 124.094 122.820 -0.041 0.000 1.877 89 A HA -0.034 4.287 4.320 0.000 0.000 0.216 89 A C 2.253 179.801 177.584 -0.059 0.000 1.186 89 A CA 1.432 53.440 52.037 -0.048 0.000 0.620 89 A CB -0.898 18.078 19.000 -0.040 0.000 0.822 89 A HN 0.401 nan 8.150 nan 0.000 0.443 90 L N -0.627 120.556 121.223 -0.066 0.000 2.012 90 L HA -0.163 4.177 4.340 0.000 0.000 0.210 90 L C 2.297 179.123 176.870 -0.074 0.000 1.073 90 L CA 2.271 57.060 54.840 -0.085 0.000 0.748 90 L CB -0.725 41.256 42.059 -0.129 0.000 0.891 90 L HN 0.382 nan 8.230 nan 0.000 0.431 91 L N -1.321 119.862 121.223 -0.067 0.000 2.042 91 L HA -0.177 4.163 4.340 0.000 0.000 0.210 91 L C 2.351 179.203 176.870 -0.030 0.000 1.076 91 L CA 1.806 56.616 54.840 -0.050 0.000 0.749 91 L CB -0.619 41.414 42.059 -0.042 0.000 0.893 91 L HN 0.135 nan 8.230 nan 0.000 0.432 92 V N -0.433 119.463 119.914 -0.029 0.000 2.261 92 V HA -0.319 3.801 4.120 0.000 0.000 0.246 92 V C 2.540 178.645 176.094 0.018 0.000 1.047 92 V CA 2.122 64.415 62.300 -0.012 0.000 1.015 92 V CB -0.569 31.237 31.823 -0.028 0.000 0.642 92 V HN 0.440 nan 8.190 nan 0.000 0.446 93 L N -0.665 120.558 121.223 -0.000 0.000 1.990 93 L HA -0.237 4.103 4.340 0.000 0.000 0.213 93 L C 2.432 179.382 176.870 0.134 0.000 1.072 93 L CA 1.766 56.642 54.840 0.061 0.000 0.755 93 L CB -0.648 41.389 42.059 -0.038 0.000 0.889 93 L HN 0.290 nan 8.230 nan 0.000 0.432 94 L N -1.255 119.987 121.223 0.032 0.000 2.046 94 L HA -0.184 4.156 4.340 0.000 0.000 0.208 94 L C 2.687 179.558 176.870 0.002 0.000 1.077 94 L CA 1.049 55.891 54.840 0.003 0.000 0.747 94 L CB -0.587 41.439 42.059 -0.055 0.000 0.896 94 L HN 0.171 nan 8.230 nan 0.000 0.432 95 S N 0.022 115.723 115.700 0.002 0.000 2.382 95 S HA -0.127 4.343 4.470 0.000 0.000 0.228 95 S C 2.048 176.643 174.600 -0.009 0.000 1.027 95 S CA 1.196 59.392 58.200 -0.007 0.000 0.991 95 S CB -0.253 62.944 63.200 -0.006 0.000 0.823 95 S HN 0.493 nan 8.310 nan 0.000 0.469 96 A N 0.106 122.939 122.820 0.022 0.000 2.206 96 A HA 0.443 4.763 4.320 0.000 0.000 0.211 96 A C 1.761 179.259 177.584 -0.143 0.000 1.158 96 A CA 1.151 53.182 52.037 -0.009 0.000 0.761 96 A CB -0.689 18.388 19.000 0.128 0.000 0.801 96 A HN 0.822 nan 8.150 nan 0.000 0.473 97 G N -2.144 106.595 108.800 -0.102 0.000 2.232 97 G HA2 -0.222 3.738 3.960 0.000 0.000 0.226 97 G HA3 -0.222 3.738 3.960 0.000 0.000 0.226 97 G C 0.099 174.905 174.900 -0.156 0.000 0.996 97 G CA -0.042 44.962 45.100 -0.160 0.000 0.626 97 G HN 0.307 nan 8.290 nan 0.000 0.509 98 F N 1.858 121.803 119.950 -0.007 0.000 2.545 98 F HA 0.430 4.957 4.527 0.000 0.000 0.348 98 F C 1.090 176.900 175.800 0.016 0.000 1.163 98 F CA 0.411 58.429 58.000 0.031 0.000 1.331 98 F CB 0.641 39.657 39.000 0.027 0.000 1.138 98 F HN 0.148 nan 8.300 nan 0.000 0.602 99 E N 1.894 122.259 120.200 0.275 0.000 2.115 99 E HA 0.591 4.941 4.350 0.000 0.000 0.282 99 E C -1.224 175.448 176.600 0.120 0.000 0.987 99 E CA -0.478 55.992 56.400 0.116 0.000 0.797 99 E CB 0.693 30.479 29.700 0.143 0.000 1.086 99 E HN 0.696 nan 8.360 nan 0.000 0.397 100 A N 4.389 127.142 122.820 -0.112 0.000 2.479 100 A HA 0.724 5.044 4.320 0.000 0.000 0.296 100 A C -1.859 175.432 177.584 -0.487 0.000 1.121 100 A CA -0.573 51.407 52.037 -0.094 0.000 0.743 100 A CB 1.054 20.056 19.000 0.004 0.000 1.323 100 A HN 0.632 nan 8.150 nan 0.000 0.415 101 Y N -0.633 119.683 120.300 0.027 0.000 2.544 101 Y HA 0.484 5.035 4.550 0.001 0.000 0.342 101 Y C -0.116 175.749 175.900 -0.058 0.000 1.062 101 Y CA -0.517 57.559 58.100 -0.039 0.000 1.023 101 Y CB 2.075 40.516 38.460 -0.031 0.000 1.308 101 Y HN 0.820 nan 8.280 nan 0.000 0.457 102 E N 2.272 122.477 120.200 0.008 0.000 2.227 102 E HA 0.378 4.728 4.350 0.000 0.000 0.282 102 E C -1.214 175.484 176.600 0.164 0.000 1.015 102 E CA -0.923 55.473 56.400 -0.006 0.000 0.823 102 E CB 0.918 30.464 29.700 -0.256 0.000 1.081 102 E HN 0.585 nan 8.360 nan 0.000 0.396 103 L N 4.708 126.037 121.223 0.178 0.000 2.597 103 L HA 0.249 4.589 4.340 0.000 0.000 0.271 103 L C -0.359 176.667 176.870 0.260 0.000 1.157 103 L CA 0.520 55.469 54.840 0.182 0.000 0.928 103 L CB -0.101 42.047 42.059 0.148 0.000 1.216 103 L HN 0.649 nan 8.230 nan 0.000 0.481 104 A N 0.000 122.962 122.820 0.236 0.000 2.254 104 A HA 0.000 4.320 4.320 0.000 0.000 0.244 104 A CA 0.000 52.112 52.037 0.125 0.000 0.836 104 A CB 0.000 19.020 19.000 0.033 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486