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 3foo_1_F DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFHILVG QIDDALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 D N 0.410 120.813 120.400 0.005 0.000 2.398 2 D HA 0.356 4.881 4.640 -0.192 0.000 0.247 2 D C 1.276 177.591 176.300 0.025 0.000 1.227 2 D CA -0.502 53.506 54.000 0.013 0.000 0.980 2 D CB 0.345 41.153 40.800 0.015 0.000 1.106 2 D HN 0.414 nan 8.370 nan 0.000 0.493 3 L N -0.373 120.877 121.223 0.045 0.000 2.013 3 L HA -0.270 3.955 4.340 -0.192 0.000 0.212 3 L C 2.141 179.061 176.870 0.083 0.000 1.073 3 L CA 1.868 56.758 54.840 0.083 0.000 0.753 3 L CB -0.321 41.816 42.059 0.130 0.000 0.890 3 L HN 0.443 nan 8.230 nan 0.000 0.432 4 E N -0.032 120.206 120.200 0.063 0.000 2.070 4 E HA -0.253 3.982 4.350 -0.192 0.000 0.197 4 E C 1.804 178.431 176.600 0.045 0.000 1.004 4 E CA 1.675 58.107 56.400 0.052 0.000 0.805 4 E CB -0.246 29.475 29.700 0.035 0.000 0.744 4 E HN 0.475 nan 8.360 nan 0.000 0.451 5 D N 0.218 120.638 120.400 0.033 0.000 2.104 5 D HA -0.137 4.387 4.640 -0.192 0.000 0.194 5 D C 1.599 177.917 176.300 0.030 0.000 0.994 5 D CA 0.911 54.926 54.000 0.025 0.000 0.830 5 D CB -0.411 40.398 40.800 0.016 0.000 0.959 5 D HN 0.143 nan 8.370 nan 0.000 0.452 6 N N 0.236 118.955 118.700 0.031 0.000 2.120 6 N HA -0.104 4.521 4.740 -0.192 0.000 0.188 6 N C 1.833 177.380 175.510 0.063 0.000 1.024 6 N CA 0.755 53.823 53.050 0.031 0.000 0.852 6 N CB -0.195 38.295 38.487 0.005 0.000 1.003 6 N HN 0.194 nan 8.380 nan 0.000 0.424 7 M N 1.021 120.675 119.600 0.090 0.000 2.175 7 M HA -0.076 4.289 4.480 -0.192 0.000 0.264 7 M C 2.048 178.398 176.300 0.084 0.000 1.063 7 M CA 0.962 56.333 55.300 0.119 0.000 1.119 7 M CB -0.947 31.736 32.600 0.139 0.000 1.377 7 M HN 0.245 nan 8.290 nan 0.000 0.415 8 E N -0.263 119.971 120.200 0.058 0.000 2.110 8 E HA -0.156 4.079 4.350 -0.192 0.000 0.193 8 E C 1.642 178.266 176.600 0.040 0.000 0.988 8 E CA 1.668 58.093 56.400 0.042 0.000 0.804 8 E CB 0.219 29.937 29.700 0.030 0.000 0.745 8 E HN 0.405 nan 8.360 nan 0.000 0.458 9 T N 1.112 115.690 114.554 0.039 0.000 2.777 9 T HA -0.119 4.116 4.350 -0.192 0.000 0.266 9 T C 1.661 176.385 174.700 0.039 0.000 1.040 9 T CA 0.703 62.822 62.100 0.032 0.000 1.141 9 T CB -0.130 68.753 68.868 0.024 0.000 0.868 9 T HN 0.053 nan 8.240 nan 0.000 0.444 10 L N 1.891 123.147 121.223 0.056 0.000 1.989 10 L HA -0.080 4.145 4.340 -0.192 0.000 0.211 10 L C 2.318 179.223 176.870 0.058 0.000 1.071 10 L CA 1.651 56.530 54.840 0.065 0.000 0.749 10 L CB -1.270 40.849 42.059 0.100 0.000 0.890 10 L HN 0.223 nan 8.230 nan 0.000 0.431 11 N N -0.483 118.255 118.700 0.064 0.000 2.039 11 N HA -0.187 4.438 4.740 -0.192 0.000 0.193 11 N C 1.538 177.071 175.510 0.038 0.000 1.044 11 N CA 1.576 54.659 53.050 0.055 0.000 0.847 11 N CB -0.181 38.339 38.487 0.055 0.000 1.030 11 N HN 0.248 nan 8.380 nan 0.000 0.422 12 D N -0.051 120.368 120.400 0.032 0.000 2.126 12 D HA -0.169 4.356 4.640 -0.192 0.000 0.190 12 D C 1.496 177.808 176.300 0.021 0.000 1.001 12 D CA 1.330 55.345 54.000 0.024 0.000 0.841 12 D CB -0.740 40.073 40.800 0.021 0.000 0.949 12 D HN 0.427 nan 8.370 nan 0.000 0.446 13 N N -0.308 118.406 118.700 0.023 0.000 2.331 13 N HA -0.069 4.556 4.740 -0.192 0.000 0.180 13 N C 1.626 177.147 175.510 0.019 0.000 1.019 13 N CA 0.057 53.118 53.050 0.019 0.000 0.881 13 N CB -0.059 38.439 38.487 0.018 0.000 0.972 13 N HN 0.026 nan 8.380 nan 0.000 0.435 14 L N 1.488 122.725 121.223 0.024 0.000 2.083 14 L HA -0.115 4.110 4.340 -0.192 0.000 0.209 14 L C 1.544 178.425 176.870 0.018 0.000 1.083 14 L CA 1.726 56.579 54.840 0.022 0.000 0.752 14 L CB -0.208 41.867 42.059 0.027 0.000 0.899 14 L HN 0.039 nan 8.230 nan 0.000 0.433 15 K N -1.383 119.028 120.400 0.019 0.000 2.097 15 K HA -0.090 4.115 4.320 -0.192 0.000 0.205 15 K C 1.956 178.563 176.600 0.012 0.000 1.050 15 K CA 1.344 57.640 56.287 0.015 0.000 0.938 15 K CB -0.304 32.206 32.500 0.016 0.000 0.718 15 K HN 0.229 nan 8.250 nan 0.000 0.442 16 V N 1.980 121.901 119.914 0.012 0.000 2.287 16 V HA -0.259 3.746 4.120 -0.192 0.000 0.248 16 V C 2.183 178.282 176.094 0.009 0.000 1.053 16 V CA 1.714 64.020 62.300 0.010 0.000 1.027 16 V CB -0.406 31.422 31.823 0.010 0.000 0.646 16 V HN 0.255 nan 8.190 nan 0.000 0.447 17 I N -0.132 120.444 120.570 0.010 0.000 2.264 17 I HA -0.253 3.801 4.170 -0.192 0.000 0.248 17 I C 2.486 178.608 176.117 0.008 0.000 1.111 17 I CA 1.633 62.939 61.300 0.009 0.000 1.382 17 I CB -0.451 37.556 38.000 0.010 0.000 1.060 17 I HN 0.395 nan 8.210 nan 0.000 0.418 18 E N 0.766 120.971 120.200 0.009 0.000 2.150 18 E HA -0.203 4.031 4.350 -0.192 0.000 0.193 18 E C 1.670 178.274 176.600 0.007 0.000 0.985 18 E CA 0.986 57.391 56.400 0.008 0.000 0.814 18 E CB -0.013 29.693 29.700 0.009 0.000 0.752 18 E HN 0.490 nan 8.360 nan 0.000 0.466 19 K N 0.128 120.533 120.400 0.007 0.000 2.358 19 K HA 0.235 4.440 4.320 -0.192 0.000 0.200 19 K C 0.278 176.882 176.600 0.005 0.000 1.030 19 K CA -0.210 56.081 56.287 0.006 0.000 1.097 19 K CB 1.068 33.572 32.500 0.006 0.000 0.862 19 K HN -0.034 nan 8.250 nan 0.000 0.534 20 A N 1.230 124.054 122.820 0.006 0.000 2.448 20 A HA -0.010 4.195 4.320 -0.192 0.000 0.239 20 A C 0.329 177.915 177.584 0.004 0.000 1.080 20 A CA 0.258 52.298 52.037 0.005 0.000 0.779 20 A CB 0.267 19.270 19.000 0.005 0.000 1.026 20 A HN 0.093 nan 8.150 nan 0.000 0.499 21 D N -1.050 119.352 120.400 0.003 0.000 2.469 21 D HA 0.097 4.622 4.640 -0.192 0.000 0.240 21 D C 0.112 176.413 176.300 0.002 0.000 1.087 21 D CA 0.745 54.747 54.000 0.003 0.000 0.876 21 D CB 0.146 40.947 40.800 0.002 0.000 1.160 21 D HN 0.828 nan 8.370 nan 0.000 0.497 22 N N -1.425 117.276 118.700 0.002 0.000 2.469 22 N HA 0.562 5.187 4.740 -0.192 0.000 0.286 22 N C 0.459 175.969 175.510 0.001 0.000 1.275 22 N CA -0.546 52.505 53.050 0.001 0.000 0.790 22 N CB 1.714 40.201 38.487 -0.000 0.000 1.446 22 N HN -0.202 nan 8.380 nan 0.000 0.501 23 A N -0.000 122.819 122.820 -0.001 0.000 2.014 23 A HA 0.104 4.309 4.320 -0.192 0.000 0.218 23 A C 2.122 179.705 177.584 -0.002 0.000 1.163 23 A CA 1.395 53.431 52.037 -0.001 0.000 0.652 23 A CB -1.297 17.701 19.000 -0.003 0.000 0.808 23 A HN 0.794 nan 8.150 nan 0.000 0.449 24 A N -0.532 122.286 122.820 -0.003 0.000 1.902 24 A HA -0.206 3.999 4.320 -0.192 0.000 0.217 24 A C 2.116 179.699 177.584 -0.002 0.000 1.181 24 A CA 1.624 53.659 52.037 -0.004 0.000 0.623 24 A CB -0.550 18.447 19.000 -0.004 0.000 0.818 24 A HN 0.614 nan 8.150 nan 0.000 0.443 25 Q N -0.441 119.359 119.800 -0.000 0.000 2.084 25 Q HA -0.132 4.093 4.340 -0.192 0.000 0.202 25 Q C 2.180 178.182 176.000 0.003 0.000 0.978 25 Q CA 1.778 57.582 55.803 0.002 0.000 0.844 25 Q CB -0.350 28.389 28.738 0.002 0.000 0.898 25 Q HN 0.537 nan 8.270 nan 0.000 0.426 26 V N 1.128 121.044 119.914 0.003 0.000 2.261 26 V HA -0.296 3.709 4.120 -0.192 0.000 0.246 26 V C 2.251 178.348 176.094 0.004 0.000 1.047 26 V CA 2.044 64.347 62.300 0.005 0.000 1.015 26 V CB -0.632 31.195 31.823 0.006 0.000 0.642 26 V HN 0.325 nan 8.190 nan 0.000 0.446 27 K N 0.228 120.629 120.400 0.002 0.000 2.020 27 K HA -0.315 3.890 4.320 -0.192 0.000 0.212 27 K C 2.024 178.624 176.600 0.000 0.000 1.050 27 K CA 2.423 58.709 56.287 -0.000 0.000 0.929 27 K CB -0.437 32.060 32.500 -0.005 0.000 0.714 27 K HN 0.509 nan 8.250 nan 0.000 0.443 28 D N -0.282 120.118 120.400 -0.000 0.000 2.116 28 D HA -0.171 4.354 4.640 -0.192 0.000 0.193 28 D C 1.679 177.980 176.300 0.002 0.000 0.998 28 D CA 1.803 55.803 54.000 0.000 0.000 0.836 28 D CB -0.166 40.634 40.800 -0.000 0.000 0.951 28 D HN 0.363 nan 8.370 nan 0.000 0.449 29 A N -0.198 122.625 122.820 0.004 0.000 1.933 29 A HA -0.089 4.116 4.320 -0.192 0.000 0.218 29 A C 2.457 180.046 177.584 0.008 0.000 1.175 29 A CA 1.176 53.217 52.037 0.007 0.000 0.628 29 A CB -0.781 18.225 19.000 0.009 0.000 0.814 29 A HN 0.378 nan 8.150 nan 0.000 0.444 30 L N -0.927 120.301 121.223 0.007 0.000 2.109 30 L HA -0.124 4.101 4.340 -0.192 0.000 0.207 30 L C 2.747 179.620 176.870 0.006 0.000 1.086 30 L CA 1.593 56.438 54.840 0.008 0.000 0.760 30 L CB -0.765 41.299 42.059 0.009 0.000 0.910 30 L HN 0.317 nan 8.230 nan 0.000 0.437 31 T N -0.270 114.285 114.554 0.003 0.000 2.720 31 T HA -0.203 4.032 4.350 -0.192 0.000 0.268 31 T C 1.883 176.583 174.700 -0.000 0.000 1.037 31 T CA 1.367 63.467 62.100 -0.000 0.000 1.144 31 T CB -0.091 68.775 68.868 -0.002 0.000 0.864 31 T HN 0.314 nan 8.240 nan 0.000 0.444 32 K N 0.650 121.051 120.400 0.002 0.000 2.057 32 K HA 0.093 4.297 4.320 -0.192 0.000 0.206 32 K C 2.426 179.029 176.600 0.006 0.000 1.050 32 K CA 1.099 57.388 56.287 0.003 0.000 0.935 32 K CB -0.246 32.258 32.500 0.005 0.000 0.715 32 K HN 0.327 nan 8.250 nan 0.000 0.439 33 M N 0.429 120.036 119.600 0.011 0.000 2.108 33 M HA -0.188 4.177 4.480 -0.192 0.000 0.261 33 M C 2.438 178.747 176.300 0.015 0.000 1.066 33 M CA 1.551 56.862 55.300 0.019 0.000 1.107 33 M CB -0.327 32.287 32.600 0.023 0.000 1.356 33 M HN 0.108 nan 8.290 nan 0.000 0.406 34 R N 0.485 120.989 120.500 0.006 0.000 2.091 34 R HA -0.153 4.071 4.340 -0.192 0.000 0.238 34 R C 2.170 178.463 176.300 -0.012 0.000 1.136 34 R CA 1.679 57.779 56.100 -0.001 0.000 0.959 34 R CB -0.238 30.058 30.300 -0.006 0.000 0.856 34 R HN 0.389 nan 8.270 nan 0.000 0.437 35 A N 0.611 123.423 122.820 -0.013 0.000 1.873 35 A HA -0.085 4.120 4.320 -0.192 0.000 0.215 35 A C 2.352 179.915 177.584 -0.036 0.000 1.186 35 A CA 1.610 53.633 52.037 -0.023 0.000 0.616 35 A CB -0.806 18.184 19.000 -0.016 0.000 0.823 35 A HN 0.519 nan 8.150 nan 0.000 0.442 36 A N -0.047 122.760 122.820 -0.023 0.000 1.883 36 A HA 0.116 4.321 4.320 -0.192 0.000 0.217 36 A C 2.530 180.071 177.584 -0.072 0.000 1.186 36 A CA 2.297 54.317 52.037 -0.029 0.000 0.624 36 A CB -1.127 17.876 19.000 0.006 0.000 0.822 36 A HN 1.115 nan 8.150 nan 0.000 0.444 37 A N -0.321 122.479 122.820 -0.034 0.000 1.908 37 A HA -0.104 4.101 4.320 -0.192 0.000 0.218 37 A C 2.181 179.612 177.584 -0.255 0.000 1.181 37 A CA 1.643 53.655 52.037 -0.041 0.000 0.627 37 A CB -0.636 18.439 19.000 0.124 0.000 0.818 37 A HN 0.488 nan 8.150 nan 0.000 0.445 38 L N -1.097 120.040 121.223 -0.145 0.000 2.141 38 L HA -0.155 4.070 4.340 -0.192 0.000 0.209 38 L C 2.268 179.024 176.870 -0.189 0.000 1.094 38 L CA 1.650 56.403 54.840 -0.145 0.000 0.763 38 L CB -0.420 41.594 42.059 -0.074 0.000 0.908 38 L HN 0.421 nan 8.230 nan 0.000 0.437 39 D N -0.307 119.988 120.400 -0.174 0.000 2.194 39 D HA -0.083 4.442 4.640 -0.192 0.000 0.204 39 D C 2.150 178.322 176.300 -0.212 0.000 0.964 39 D CA 1.001 54.913 54.000 -0.147 0.000 0.846 39 D CB 0.260 41.006 40.800 -0.089 0.000 0.962 39 D HN 0.218 nan 8.370 nan 0.000 0.490 40 A N 0.135 122.736 122.820 -0.365 0.000 1.930 40 A HA -0.180 4.025 4.320 -0.192 0.000 0.217 40 A C 2.097 179.271 177.584 -0.683 0.000 1.175 40 A CA 1.378 53.124 52.037 -0.484 0.000 0.627 40 A CB -0.762 17.894 19.000 -0.574 0.000 0.815 40 A HN 0.310 nan 8.150 nan 0.000 0.443 41 Q N -0.202 118.980 119.800 -1.029 0.000 2.268 41 Q HA -0.239 3.986 4.340 -0.192 0.000 0.210 41 Q C 1.579 177.522 176.000 -0.094 0.000 0.988 41 Q CA 1.971 57.438 55.803 -0.560 0.000 0.883 41 Q CB -0.105 28.442 28.738 -0.318 0.000 0.911 41 Q HN 0.696 nan 8.270 nan 0.000 0.430 42 K N -0.776 119.567 120.400 -0.095 0.000 2.361 42 K HA 0.153 4.358 4.320 -0.192 0.000 0.196 42 K C 0.274 176.892 176.600 0.031 0.000 1.039 42 K CA 0.217 56.497 56.287 -0.012 0.000 1.001 42 K CB 0.462 32.941 32.500 -0.035 0.000 0.795 42 K HN 0.100 nan 8.250 nan 0.000 0.495 43 A N 1.353 124.209 122.820 0.060 0.000 2.340 43 A HA 0.249 4.454 4.320 -0.192 0.000 0.268 43 A C -0.186 177.438 177.584 0.067 0.000 1.100 43 A CA -0.232 51.847 52.037 0.069 0.000 0.803 43 A CB 0.469 19.517 19.000 0.080 0.000 1.043 43 A HN 0.052 nan 8.150 nan 0.000 0.488 44 T N 4.762 119.296 114.554 -0.033 0.000 2.733 44 T HA 0.496 4.731 4.350 -0.192 0.000 0.294 44 T C -2.386 172.199 174.700 -0.193 0.000 0.956 44 T CA -0.726 61.282 62.100 -0.153 0.000 0.987 44 T CB 0.708 69.510 68.868 -0.109 0.000 0.920 44 T HN 0.580 nan 8.240 nan 0.000 0.470 45 P HA 0.256 nan 4.420 nan 0.000 0.275 45 P C -2.194 175.013 177.300 -0.154 0.000 1.228 45 P CA -1.764 61.193 63.100 -0.239 0.000 0.786 45 P CB 0.699 32.170 31.700 -0.381 0.000 0.927 46 P HA -0.176 nan 4.420 nan 0.000 0.217 46 P C 1.204 178.480 177.300 -0.040 0.000 1.151 46 P CA 2.008 65.085 63.100 -0.040 0.000 0.849 46 P CB -0.089 31.606 31.700 -0.010 0.000 0.787 47 K N -1.104 119.279 120.400 -0.029 0.000 2.442 47 K HA 0.020 4.225 4.320 -0.192 0.000 0.198 47 K C 1.115 177.699 176.600 -0.026 0.000 1.042 47 K CA 0.689 56.976 56.287 -0.001 0.000 0.958 47 K CB -0.196 32.340 32.500 0.060 0.000 0.766 47 K HN 0.234 nan 8.250 nan 0.000 0.474 48 L N -0.214 120.948 121.223 -0.102 0.000 3.168 48 L HA 0.169 4.394 4.340 -0.192 0.000 0.277 48 L C 0.988 177.789 176.870 -0.115 0.000 1.245 48 L CA -0.112 54.649 54.840 -0.132 0.000 1.035 48 L CB 0.346 42.244 42.059 -0.268 0.000 1.399 48 L HN 0.055 nan 8.230 nan 0.000 0.580 49 E N 1.165 121.316 120.200 -0.082 0.000 2.268 49 E HA -0.196 4.039 4.350 -0.192 0.000 0.195 49 E C 1.133 177.705 176.600 -0.046 0.000 0.995 49 E CA 1.375 57.737 56.400 -0.064 0.000 0.836 49 E CB 0.212 29.884 29.700 -0.047 0.000 0.763 49 E HN 0.595 nan 8.360 nan 0.000 0.491 50 D N 0.324 120.702 120.400 -0.037 0.000 2.347 50 D HA -0.056 4.469 4.640 -0.192 0.000 0.213 50 D C 0.401 176.685 176.300 -0.027 0.000 0.985 50 D CA 0.387 54.371 54.000 -0.026 0.000 0.879 50 D CB 0.067 40.857 40.800 -0.016 0.000 0.919 50 D HN -0.146 nan 8.370 nan 0.000 0.526 51 K N 0.971 121.347 120.400 -0.040 0.000 2.218 51 K HA 0.219 4.424 4.320 -0.192 0.000 0.276 51 K C 0.225 176.803 176.600 -0.036 0.000 1.022 51 K CA -0.387 55.877 56.287 -0.038 0.000 0.946 51 K CB 1.546 34.015 32.500 -0.052 0.000 1.000 51 K HN 0.005 nan 8.250 nan 0.000 0.468 52 S N 2.594 118.280 115.700 -0.023 0.000 2.572 52 S HA 0.100 4.455 4.470 -0.192 0.000 0.279 52 S C -1.334 173.256 174.600 -0.018 0.000 1.341 52 S CA -1.228 56.962 58.200 -0.017 0.000 1.043 52 S CB 0.401 63.596 63.200 -0.008 0.000 0.887 52 S HN 0.338 nan 8.310 nan 0.000 0.516 53 P HA -0.025 nan 4.420 nan 0.000 0.228 53 P C 0.350 177.652 177.300 0.003 0.000 1.151 53 P CA 0.829 63.926 63.100 -0.005 0.000 0.770 53 P CB 0.088 31.788 31.700 0.000 0.000 0.786 54 D N -0.378 120.023 120.400 0.001 0.000 2.367 54 D HA -0.015 4.509 4.640 -0.192 0.000 0.207 54 D C 0.412 176.716 176.300 0.007 0.000 1.034 54 D CA 0.131 54.134 54.000 0.005 0.000 0.861 54 D CB 0.011 40.813 40.800 0.003 0.000 0.943 54 D HN 0.084 nan 8.370 nan 0.000 0.515 55 S N 0.302 116.003 115.700 0.003 0.000 2.579 55 S HA 0.160 4.515 4.470 -0.192 0.000 0.275 55 S C -1.487 173.123 174.600 0.017 0.000 1.345 55 S CA -0.907 57.297 58.200 0.007 0.000 1.031 55 S CB 1.291 64.490 63.200 -0.002 0.000 0.892 55 S HN -0.024 nan 8.310 nan 0.000 0.529 56 P HA -0.101 nan 4.420 nan 0.000 0.219 56 P C 0.786 178.125 177.300 0.066 0.000 1.146 56 P CA 1.164 64.291 63.100 0.045 0.000 0.808 56 P CB 0.050 31.779 31.700 0.047 0.000 0.779 57 E N -0.999 119.234 120.200 0.054 0.000 2.072 57 E HA -0.071 4.164 4.350 -0.192 0.000 0.190 57 E C 2.231 178.776 176.600 -0.092 0.000 0.982 57 E CA 1.182 57.607 56.400 0.041 0.000 0.803 57 E CB -0.620 29.095 29.700 0.025 0.000 0.755 57 E HN 0.127 nan 8.360 nan 0.000 0.453 58 M N -0.196 119.368 119.600 -0.060 0.000 2.123 58 M HA -0.108 4.257 4.480 -0.192 0.000 0.263 58 M C 2.360 178.700 176.300 0.066 0.000 1.069 58 M CA 0.926 56.202 55.300 -0.041 0.000 1.133 58 M CB -0.875 31.704 32.600 -0.035 0.000 1.356 58 M HN 0.270 nan 8.290 nan 0.000 0.415 59 C N 0.694 120.025 119.300 0.052 0.000 2.413 59 C HA -0.198 4.147 4.460 -0.192 0.000 0.276 59 C C 2.422 177.460 174.990 0.079 0.000 1.248 59 C CA 1.394 60.449 59.018 0.062 0.000 1.742 59 C CB -1.175 26.588 27.740 0.038 0.000 2.017 59 C HN 0.584 nan 8.230 nan 0.000 0.481 60 D N -0.572 119.886 120.400 0.095 0.000 2.117 60 D HA -0.139 4.386 4.640 -0.192 0.000 0.198 60 D C 1.857 178.252 176.300 0.158 0.000 0.982 60 D CA 0.866 54.946 54.000 0.133 0.000 0.828 60 D CB -0.278 40.647 40.800 0.208 0.000 0.967 60 D HN 0.434 nan 8.370 nan 0.000 0.464 61 F N 1.190 121.091 119.950 -0.081 0.000 2.065 61 F HA -0.205 4.242 4.527 -0.133 0.000 0.298 61 F C 2.160 178.002 175.800 0.069 0.000 1.112 61 F CA 1.976 59.905 58.000 -0.118 0.000 1.212 61 F CB -0.671 38.128 39.000 -0.335 0.000 0.975 61 F HN 0.026 nan 8.300 nan 0.000 0.476 62 A N 0.234 123.160 122.820 0.176 0.000 1.908 62 A HA -0.101 4.103 4.320 -0.192 0.000 0.218 62 A C 2.369 180.020 177.584 0.112 0.000 1.181 62 A CA 1.908 54.044 52.037 0.165 0.000 0.627 62 A CB -1.598 17.495 19.000 0.156 0.000 0.818 62 A HN 0.538 nan 8.150 nan 0.000 0.445 63 A N -0.601 122.252 122.820 0.056 0.000 2.015 63 A HA 0.186 4.390 4.320 -0.192 0.000 0.219 63 A C 2.334 179.920 177.584 0.004 0.000 1.163 63 A CA 1.682 53.743 52.037 0.039 0.000 0.646 63 A CB -1.216 17.789 19.000 0.009 0.000 0.806 63 A HN 0.707 nan 8.150 nan 0.000 0.448 64 G N -0.878 107.846 108.800 -0.127 0.000 2.418 64 G HA2 -0.188 3.657 3.960 -0.192 0.000 0.217 64 G HA3 -0.188 3.657 3.960 -0.192 0.000 0.217 64 G C 1.339 176.021 174.900 -0.363 0.000 1.158 64 G CA 1.123 46.044 45.100 -0.298 0.000 0.771 64 G HN 0.503 nan 8.290 nan 0.000 0.545 65 F N -0.351 119.518 119.950 -0.135 0.000 2.259 65 F HA 0.093 4.576 4.527 -0.075 0.000 0.298 65 F C 2.377 178.152 175.800 -0.042 0.000 1.088 65 F CA 1.098 59.031 58.000 -0.112 0.000 1.358 65 F CB -0.321 38.587 39.000 -0.154 0.000 1.040 65 F HN 0.224 nan 8.300 nan 0.000 0.505 66 H N 0.451 119.568 119.070 0.078 0.000 2.353 66 H HA -0.139 4.294 4.556 -0.205 0.000 0.300 66 H C 2.106 177.440 175.328 0.011 0.000 1.090 66 H CA 2.084 58.157 56.048 0.041 0.000 1.327 66 H CB -0.143 29.634 29.762 0.025 0.000 1.383 66 H HN 0.208 nan 8.280 nan 0.000 0.508 67 I N -0.584 120.053 120.570 0.113 0.000 2.353 67 I HA -0.176 3.879 4.170 -0.192 0.000 0.248 67 I C 2.190 178.293 176.117 -0.022 0.000 1.119 67 I CA 0.571 61.896 61.300 0.041 0.000 1.417 67 I CB -0.107 37.903 38.000 0.016 0.000 1.078 67 I HN 0.261 nan 8.210 nan 0.000 0.421 68 L N 0.439 121.638 121.223 -0.040 0.000 2.042 68 L HA -0.182 4.043 4.340 -0.192 0.000 0.210 68 L C 2.393 179.255 176.870 -0.014 0.000 1.076 68 L CA 1.692 56.512 54.840 -0.033 0.000 0.749 68 L CB -0.282 41.761 42.059 -0.027 0.000 0.893 68 L HN -0.028 nan 8.230 nan 0.000 0.432 69 V N -0.430 119.472 119.914 -0.019 0.000 2.427 69 V HA -0.175 3.829 4.120 -0.192 0.000 0.248 69 V C 2.567 178.617 176.094 -0.073 0.000 1.051 69 V CA 1.626 63.898 62.300 -0.047 0.000 1.048 69 V CB -1.449 30.328 31.823 -0.076 0.000 0.666 69 V HN 0.624 nan 8.190 nan 0.000 0.456 70 G N -0.845 107.893 108.800 -0.102 0.000 2.440 70 G HA2 -0.284 3.561 3.960 -0.192 0.000 0.218 70 G HA3 -0.284 3.561 3.960 -0.192 0.000 0.218 70 G C 1.498 176.375 174.900 -0.039 0.000 1.154 70 G CA 0.857 45.911 45.100 -0.078 0.000 0.767 70 G HN 0.543 nan 8.290 nan 0.000 0.552 71 Q N -0.257 119.525 119.800 -0.031 0.000 2.079 71 Q HA 0.012 4.237 4.340 -0.192 0.000 0.200 71 Q C 2.643 178.636 176.000 -0.013 0.000 0.974 71 Q CA 0.993 56.783 55.803 -0.021 0.000 0.840 71 Q CB -0.192 28.532 28.738 -0.022 0.000 0.898 71 Q HN 0.538 nan 8.270 nan 0.000 0.430 72 I N 1.076 121.640 120.570 -0.012 0.000 2.286 72 I HA -0.271 3.784 4.170 -0.192 0.000 0.248 72 I C 1.594 177.713 176.117 0.003 0.000 1.115 72 I CA 0.963 62.261 61.300 -0.002 0.000 1.392 72 I CB -0.223 37.777 38.000 -0.000 0.000 1.065 72 I HN 0.124 nan 8.210 nan 0.000 0.418 73 D N 0.817 121.214 120.400 -0.005 0.000 2.117 73 D HA -0.174 4.350 4.640 -0.192 0.000 0.197 73 D C 1.804 178.122 176.300 0.029 0.000 0.987 73 D CA 1.166 55.170 54.000 0.008 0.000 0.829 73 D CB -0.333 40.462 40.800 -0.009 0.000 0.961 73 D HN 0.262 nan 8.370 nan 0.000 0.460 74 D N 0.307 120.711 120.400 0.007 0.000 2.116 74 D HA -0.135 4.389 4.640 -0.192 0.000 0.193 74 D C 1.929 178.251 176.300 0.035 0.000 0.998 74 D CA 1.403 55.404 54.000 0.002 0.000 0.836 74 D CB -0.223 40.565 40.800 -0.021 0.000 0.951 74 D HN 0.167 nan 8.370 nan 0.000 0.449 75 A N 0.251 123.087 122.820 0.028 0.000 1.968 75 A HA -0.033 4.172 4.320 -0.192 0.000 0.217 75 A C 2.400 180.011 177.584 0.045 0.000 1.169 75 A CA 0.510 52.566 52.037 0.033 0.000 0.638 75 A CB -0.531 18.479 19.000 0.017 0.000 0.812 75 A HN 0.185 nan 8.150 nan 0.000 0.446 76 L N -1.627 119.623 121.223 0.046 0.000 2.056 76 L HA -0.201 4.024 4.340 -0.192 0.000 0.207 76 L C 2.563 179.468 176.870 0.058 0.000 1.078 76 L CA 1.826 56.689 54.840 0.039 0.000 0.749 76 L CB -0.668 41.407 42.059 0.026 0.000 0.901 76 L HN 0.661 nan 8.230 nan 0.000 0.433 77 H N 0.161 119.226 119.070 -0.008 0.000 2.319 77 H HA -0.224 4.216 4.556 -0.193 0.000 0.297 77 H C 2.248 177.573 175.328 -0.005 0.000 1.097 77 H CA 1.977 58.021 56.048 -0.006 0.000 1.285 77 H CB 0.051 29.809 29.762 -0.007 0.000 1.368 77 H HN 0.167 nan 8.280 nan 0.000 0.495 78 L N -0.369 120.972 121.223 0.197 0.000 2.056 78 L HA -0.126 4.099 4.340 -0.192 0.000 0.207 78 L C 2.922 179.818 176.870 0.043 0.000 1.078 78 L CA 0.910 55.823 54.840 0.122 0.000 0.749 78 L CB -0.564 41.547 42.059 0.086 0.000 0.901 78 L HN 0.437 nan 8.230 nan 0.000 0.433 79 A N 0.205 123.041 122.820 0.027 0.000 1.933 79 A HA -0.240 3.965 4.320 -0.192 0.000 0.218 79 A C 2.017 179.592 177.584 -0.016 0.000 1.175 79 A CA 2.166 54.206 52.037 0.006 0.000 0.628 79 A CB -0.819 18.185 19.000 0.006 0.000 0.814 79 A HN 0.482 nan 8.150 nan 0.000 0.444 80 N N -0.519 118.157 118.700 -0.039 0.000 2.166 80 N HA -0.133 4.492 4.740 -0.192 0.000 0.186 80 N C 1.592 177.050 175.510 -0.086 0.000 1.019 80 N CA 1.220 54.225 53.050 -0.074 0.000 0.856 80 N CB -0.108 38.305 38.487 -0.123 0.000 0.993 80 N HN 0.573 nan 8.380 nan 0.000 0.426 81 E N -0.594 119.554 120.200 -0.088 0.000 2.482 81 E HA -0.003 4.231 4.350 -0.192 0.000 0.196 81 E C 0.763 177.350 176.600 -0.022 0.000 1.047 81 E CA 0.314 56.680 56.400 -0.057 0.000 0.869 81 E CB 0.139 29.827 29.700 -0.020 0.000 0.836 81 E HN 0.482 nan 8.360 nan 0.000 0.520 82 G N 2.059 110.850 108.800 -0.016 0.000 2.141 82 G HA2 -0.286 3.559 3.960 -0.192 0.000 0.242 82 G HA3 -0.286 3.559 3.960 -0.192 0.000 0.242 82 G C 0.086 174.987 174.900 0.002 0.000 0.982 82 G CA 0.010 45.106 45.100 -0.007 0.000 0.662 82 G HN 0.154 nan 8.290 nan 0.000 0.527 83 K N 1.222 121.628 120.400 0.010 0.000 2.180 83 K HA 0.460 4.664 4.320 -0.192 0.000 0.250 83 K C 1.715 178.323 176.600 0.014 0.000 1.135 83 K CA -0.271 56.025 56.287 0.015 0.000 1.037 83 K CB 1.192 33.708 32.500 0.026 0.000 1.624 83 K HN 0.119 nan 8.250 nan 0.000 0.382 84 V N 2.098 122.017 119.914 0.009 0.000 2.233 84 V HA -0.318 3.687 4.120 -0.192 0.000 0.247 84 V C 2.199 178.298 176.094 0.009 0.000 1.050 84 V CA 1.644 63.949 62.300 0.008 0.000 1.010 84 V CB -0.337 31.489 31.823 0.005 0.000 0.637 84 V HN 0.654 nan 8.190 nan 0.000 0.444 85 K N 0.154 120.559 120.400 0.008 0.000 2.044 85 K HA -0.217 3.988 4.320 -0.192 0.000 0.210 85 K C 2.202 178.807 176.600 0.009 0.000 1.049 85 K CA 1.830 58.121 56.287 0.007 0.000 0.927 85 K CB -0.289 32.215 32.500 0.006 0.000 0.713 85 K HN 0.681 nan 8.250 nan 0.000 0.443 86 E N 0.591 120.798 120.200 0.011 0.000 2.152 86 E HA -0.109 4.126 4.350 -0.192 0.000 0.192 86 E C 1.938 178.546 176.600 0.014 0.000 0.983 86 E CA 1.028 57.436 56.400 0.012 0.000 0.818 86 E CB -0.295 29.414 29.700 0.015 0.000 0.758 86 E HN 0.243 nan 8.360 nan 0.000 0.467 87 A N 1.813 124.644 122.820 0.018 0.000 1.902 87 A HA -0.235 3.970 4.320 -0.192 0.000 0.217 87 A C 2.260 179.852 177.584 0.012 0.000 1.181 87 A CA 1.692 53.740 52.037 0.019 0.000 0.623 87 A CB -0.575 18.437 19.000 0.020 0.000 0.818 87 A HN 0.267 nan 8.150 nan 0.000 0.443 88 Q N -0.691 119.115 119.800 0.010 0.000 2.124 88 Q HA -0.094 4.131 4.340 -0.192 0.000 0.202 88 Q C 2.423 178.426 176.000 0.006 0.000 0.977 88 Q CA 1.322 57.130 55.803 0.008 0.000 0.850 88 Q CB -0.378 28.364 28.738 0.007 0.000 0.901 88 Q HN 0.697 nan 8.270 nan 0.000 0.429 89 A N 1.151 123.974 122.820 0.005 0.000 1.873 89 A HA -0.095 4.110 4.320 -0.192 0.000 0.215 89 A C 2.315 179.899 177.584 0.001 0.000 1.186 89 A CA 1.525 53.564 52.037 0.002 0.000 0.616 89 A CB -0.794 18.207 19.000 0.002 0.000 0.823 89 A HN 0.389 nan 8.150 nan 0.000 0.442 90 A N -0.143 122.678 122.820 0.002 0.000 1.933 90 A HA 0.158 4.363 4.320 -0.192 0.000 0.218 90 A C 2.472 180.056 177.584 -0.001 0.000 1.175 90 A CA 2.049 54.086 52.037 -0.000 0.000 0.628 90 A CB -0.941 18.061 19.000 0.003 0.000 0.814 90 A HN 1.042 nan 8.150 nan 0.000 0.444 91 A N -0.648 122.174 122.820 0.003 0.000 1.933 91 A HA -0.174 4.031 4.320 -0.192 0.000 0.218 91 A C 2.019 179.603 177.584 0.000 0.000 1.175 91 A CA 1.625 53.664 52.037 0.003 0.000 0.628 91 A CB -0.484 18.520 19.000 0.007 0.000 0.814 91 A HN 0.591 nan 8.150 nan 0.000 0.444 92 E N -0.263 119.937 120.200 0.000 0.000 2.153 92 E HA -0.206 4.029 4.350 -0.192 0.000 0.194 92 E C 1.918 178.514 176.600 -0.006 0.000 0.988 92 E CA 1.043 57.442 56.400 -0.001 0.000 0.811 92 E CB -0.110 29.590 29.700 0.000 0.000 0.746 92 E HN 0.760 nan 8.360 nan 0.000 0.466 93 Q N -0.059 119.735 119.800 -0.009 0.000 2.500 93 Q HA -0.053 4.172 4.340 -0.192 0.000 0.213 93 Q C 2.115 178.102 176.000 -0.022 0.000 0.974 93 Q CA 0.227 56.021 55.803 -0.015 0.000 0.918 93 Q CB 0.108 28.838 28.738 -0.014 0.000 0.980 93 Q HN 0.339 nan 8.270 nan 0.000 0.505 94 L N 0.264 121.475 121.223 -0.021 0.000 2.141 94 L HA -0.201 4.023 4.340 -0.192 0.000 0.209 94 L C 2.097 178.941 176.870 -0.044 0.000 1.094 94 L CA 1.155 55.976 54.840 -0.031 0.000 0.763 94 L CB -0.304 41.743 42.059 -0.020 0.000 0.908 94 L HN 0.154 nan 8.230 nan 0.000 0.437 95 K N -0.349 120.033 120.400 -0.030 0.000 2.074 95 K HA -0.184 4.021 4.320 -0.192 0.000 0.209 95 K C 2.052 178.622 176.600 -0.050 0.000 1.048 95 K CA 1.965 58.235 56.287 -0.029 0.000 0.926 95 K CB -0.423 32.072 32.500 -0.009 0.000 0.713 95 K HN 0.255 nan 8.250 nan 0.000 0.444 96 T N 0.707 115.233 114.554 -0.046 0.000 2.699 96 T HA -0.165 4.070 4.350 -0.192 0.000 0.268 96 T C 1.863 176.512 174.700 -0.085 0.000 1.036 96 T CA 1.988 64.055 62.100 -0.054 0.000 1.147 96 T CB -0.388 68.455 68.868 -0.042 0.000 0.862 96 T HN 0.338 nan 8.240 nan 0.000 0.446 97 T N 1.040 115.534 114.554 -0.100 0.000 2.857 97 T HA -0.076 4.159 4.350 -0.192 0.000 0.266 97 T C 2.355 176.918 174.700 -0.228 0.000 1.048 97 T CA 1.048 63.061 62.100 -0.144 0.000 1.139 97 T CB -0.641 68.149 68.868 -0.129 0.000 0.874 97 T HN 0.479 nan 8.240 nan 0.000 0.455 98 C N 2.083 121.246 119.300 -0.229 0.000 2.413 98 C HA -0.088 4.257 4.460 -0.192 0.000 0.277 98 C C 2.652 177.313 174.990 -0.547 0.000 1.228 98 C CA 0.606 59.387 59.018 -0.395 0.000 1.731 98 C CB -1.469 26.150 27.740 -0.201 0.000 2.042 98 C HN 0.649 nan 8.230 nan 0.000 0.468 99 N N 1.119 119.679 118.700 -0.234 0.000 2.244 99 N HA -0.064 4.561 4.740 -0.192 0.000 0.183 99 N C 1.831 177.280 175.510 -0.101 0.000 1.016 99 N CA 1.091 54.081 53.050 -0.099 0.000 0.866 99 N CB -0.186 38.286 38.487 -0.026 0.000 0.980 99 N HN 0.553 nan 8.380 nan 0.000 0.430 100 A N 0.479 123.220 122.820 -0.133 0.000 1.930 100 A HA -0.139 4.066 4.320 -0.192 0.000 0.217 100 A C 2.488 179.996 177.584 -0.128 0.000 1.175 100 A CA 0.875 52.846 52.037 -0.111 0.000 0.627 100 A CB -0.974 17.966 19.000 -0.100 0.000 0.815 100 A HN 0.526 nan 8.150 nan 0.000 0.443 101 C N -0.656 118.544 119.300 -0.167 0.000 2.466 101 C HA -0.053 4.291 4.460 -0.192 0.000 0.278 101 C C 2.527 177.536 174.990 0.032 0.000 1.288 101 C CA 1.324 60.290 59.018 -0.086 0.000 1.722 101 C CB -1.571 26.055 27.740 -0.190 0.000 2.017 101 C HN 0.746 nan 8.230 nan 0.000 0.488 102 H N -0.167 118.909 119.070 0.009 0.000 2.352 102 H HA -0.181 4.290 4.556 -0.142 0.000 0.299 102 H C 2.397 177.715 175.328 -0.015 0.000 1.097 102 H CA 1.906 57.973 56.048 0.030 0.000 1.311 102 H CB -0.118 29.658 29.762 0.023 0.000 1.377 102 H HN 0.620 nan 8.280 nan 0.000 0.504 103 Q N 0.533 120.367 119.800 0.056 0.000 2.170 103 Q HA -0.131 4.093 4.340 -0.192 0.000 0.203 103 Q C 1.908 177.839 176.000 -0.115 0.000 0.976 103 Q CA 1.240 57.029 55.803 -0.023 0.000 0.858 103 Q CB 0.161 28.875 28.738 -0.041 0.000 0.907 103 Q HN 0.437 nan 8.270 nan 0.000 0.433 104 K N -0.978 119.267 120.400 -0.259 0.000 2.166 104 K HA -0.036 4.169 4.320 -0.192 0.000 0.201 104 K C 0.654 176.908 176.600 -0.577 0.000 1.052 104 K CA 0.938 56.859 56.287 -0.609 0.000 0.969 104 K CB 0.404 32.196 32.500 -1.181 0.000 0.761 104 K HN 0.213 nan 8.250 nan 0.000 0.459 105 Y N -0.636 119.735 120.300 0.118 0.000 2.626 105 Y HA 0.273 4.696 4.550 -0.213 0.000 0.248 105 Y C 0.643 176.614 175.900 0.117 0.000 1.147 105 Y CA -0.910 57.262 58.100 0.120 0.000 1.219 105 Y CB 0.719 39.295 38.460 0.194 0.000 1.279 105 Y HN -0.145 nan 8.280 nan 0.000 0.541 106 R N 0.000 120.624 120.500 0.207 0.000 2.786 106 R HA 0.000 4.225 4.340 -0.192 0.000 0.208 106 R CA 0.000 56.188 56.100 0.148 0.000 0.921 106 R CB 0.000 30.354 30.300 0.091 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535