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 3dvp_1_B DATA FIRST_RESID 5 DATA SEQUENCE KAVIKNADMS EEMQQDAVDC ATQALEKYNI EPDIAAYIKK EFDKKYNPTW DATA SEQUENCE HCIVGRNFGS YVTHETRHFI YFYLGQVAIL LFKSG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.639 176.600 0.064 0.000 0.988 5 K CA 0.000 56.309 56.287 0.038 0.000 0.838 5 K CB 0.000 32.521 32.500 0.036 0.000 1.064 6 A N 0.661 123.522 122.820 0.069 0.000 2.440 6 A HA 0.640 4.946 4.320 -0.022 0.000 0.251 6 A C 0.154 177.790 177.584 0.086 0.000 1.089 6 A CA 0.170 52.273 52.037 0.110 0.000 0.779 6 A CB 0.648 19.678 19.000 0.051 0.000 1.022 6 A HN 0.817 nan 8.150 nan 0.000 0.492 7 V N 4.462 124.463 119.914 0.144 0.000 2.443 7 V HA 0.267 4.374 4.120 -0.022 0.000 0.293 7 V C -0.299 175.871 176.094 0.127 0.000 1.021 7 V CA -0.185 62.186 62.300 0.119 0.000 0.848 7 V CB 1.509 33.411 31.823 0.132 0.000 0.998 7 V HN 0.740 nan 8.190 nan 0.000 0.424 8 I N 5.736 126.335 120.570 0.049 0.000 2.287 8 I HA 0.299 4.456 4.170 -0.022 0.000 0.290 8 I C 1.337 177.477 176.117 0.039 0.000 1.069 8 I CA -0.397 60.910 61.300 0.010 0.000 1.237 8 I CB 0.926 38.885 38.000 -0.068 0.000 1.418 8 I HN 0.652 nan 8.210 nan 0.000 0.481 9 K N 3.342 123.771 120.400 0.048 0.000 1.973 9 K HA -0.049 4.258 4.320 -0.022 0.000 0.210 9 K C 0.715 177.396 176.600 0.135 0.000 1.045 9 K CA 1.252 57.610 56.287 0.119 0.000 0.937 9 K CB -0.045 32.561 32.500 0.178 0.000 0.721 9 K HN 0.460 nan 8.250 nan 0.000 0.438 10 N N -0.693 118.097 118.700 0.150 0.000 2.242 10 N HA 0.453 5.180 4.740 -0.022 0.000 0.292 10 N C -2.066 173.463 175.510 0.033 0.000 1.125 10 N CA -0.366 52.796 53.050 0.187 0.000 0.783 10 N CB 2.193 40.902 38.487 0.370 0.000 1.558 10 N HN 0.175 nan 8.380 nan 0.000 0.472 11 A N 1.209 124.104 122.820 0.125 0.000 2.604 11 A HA 0.487 4.794 4.320 -0.022 0.000 0.295 11 A C -1.894 175.844 177.584 0.257 0.000 1.067 11 A CA -0.547 51.486 52.037 -0.008 0.000 0.683 11 A CB 1.400 20.351 19.000 -0.081 0.000 1.281 11 A HN 0.585 nan 8.150 nan 0.000 0.407 12 D N 0.926 121.524 120.400 0.330 0.000 2.552 12 D HA 0.548 5.175 4.640 -0.022 0.000 0.285 12 D C -0.609 175.796 176.300 0.173 0.000 1.206 12 D CA 0.202 54.375 54.000 0.288 0.000 0.826 12 D CB -0.030 41.014 40.800 0.407 0.000 1.179 12 D HN 0.849 nan 8.370 nan 0.000 0.508 13 M N -0.452 119.187 119.600 0.065 0.000 2.790 13 M HA 0.423 4.890 4.480 -0.022 0.000 0.272 13 M C -1.182 175.098 176.300 -0.033 0.000 1.168 13 M CA -0.896 54.396 55.300 -0.013 0.000 0.829 13 M CB 1.427 34.020 32.600 -0.012 0.000 1.675 13 M HN -0.052 nan 8.290 nan 0.000 0.505 14 S N 0.177 115.839 115.700 -0.064 0.000 2.546 14 S HA 0.077 4.534 4.470 -0.022 0.000 0.290 14 S C 0.661 175.237 174.600 -0.039 0.000 1.290 14 S CA 0.406 58.582 58.200 -0.040 0.000 1.069 14 S CB 1.021 64.198 63.200 -0.038 0.000 0.846 14 S HN 0.905 nan 8.310 nan 0.000 0.495 15 E N 1.443 121.627 120.200 -0.027 0.000 2.284 15 E HA -0.240 4.096 4.350 -0.022 0.000 0.200 15 E C 1.726 178.305 176.600 -0.034 0.000 1.008 15 E CA 1.902 58.281 56.400 -0.034 0.000 0.829 15 E CB -0.102 29.585 29.700 -0.021 0.000 0.744 15 E HN 0.936 nan 8.360 nan 0.000 0.491 16 E N -1.077 119.111 120.200 -0.020 0.000 2.250 16 E HA -0.052 4.285 4.350 -0.022 0.000 0.192 16 E C 1.920 178.524 176.600 0.005 0.000 0.986 16 E CA 0.478 56.876 56.400 -0.003 0.000 0.849 16 E CB -0.046 29.662 29.700 0.014 0.000 0.797 16 E HN 0.339 nan 8.360 nan 0.000 0.482 17 M N 0.194 119.779 119.600 -0.026 0.000 2.388 17 M HA -0.071 4.396 4.480 -0.022 0.000 0.265 17 M C 1.834 178.121 176.300 -0.021 0.000 1.088 17 M CA 0.962 56.225 55.300 -0.062 0.000 1.134 17 M CB 0.271 32.746 32.600 -0.209 0.000 1.384 17 M HN 0.072 nan 8.290 nan 0.000 0.447 18 Q N -0.013 119.747 119.800 -0.068 0.000 2.020 18 Q HA -0.270 4.057 4.340 -0.022 0.000 0.202 18 Q C 2.044 177.949 176.000 -0.158 0.000 0.982 18 Q CA 1.762 57.478 55.803 -0.145 0.000 0.838 18 Q CB -0.346 28.294 28.738 -0.164 0.000 0.899 18 Q HN 0.448 nan 8.270 nan 0.000 0.423 19 Q N 1.392 121.134 119.800 -0.096 0.000 2.077 19 Q HA -0.233 4.094 4.340 -0.022 0.000 0.206 19 Q C 1.324 177.310 176.000 -0.024 0.000 0.989 19 Q CA 2.123 57.882 55.803 -0.073 0.000 0.853 19 Q CB -0.459 28.257 28.738 -0.036 0.000 0.907 19 Q HN 0.312 nan 8.270 nan 0.000 0.418 20 D N -0.957 119.467 120.400 0.039 0.000 2.092 20 D HA -0.143 4.484 4.640 -0.022 0.000 0.193 20 D C 1.677 178.120 176.300 0.238 0.000 0.994 20 D CA 1.904 55.973 54.000 0.116 0.000 0.828 20 D CB -0.473 40.414 40.800 0.146 0.000 0.963 20 D HN 0.374 nan 8.370 nan 0.000 0.450 21 A N -0.113 122.913 122.820 0.343 0.000 1.915 21 A HA -0.255 4.051 4.320 -0.022 0.000 0.220 21 A C 2.503 180.110 177.584 0.039 0.000 1.198 21 A CA 2.223 54.371 52.037 0.186 0.000 0.647 21 A CB -1.066 17.838 19.000 -0.161 0.000 0.825 21 A HN 0.229 nan 8.150 nan 0.000 0.456 22 V N 0.221 120.039 119.914 -0.161 0.000 2.379 22 V HA -0.196 3.911 4.120 -0.022 0.000 0.245 22 V C 2.167 178.294 176.094 0.055 0.000 1.044 22 V CA 2.136 64.345 62.300 -0.151 0.000 1.036 22 V CB -0.860 30.804 31.823 -0.265 0.000 0.664 22 V HN 0.512 nan 8.190 nan 0.000 0.453 23 D N -0.614 119.817 120.400 0.052 0.000 2.123 23 D HA -0.207 4.420 4.640 -0.022 0.000 0.196 23 D C 2.167 178.552 176.300 0.141 0.000 0.992 23 D CA 1.743 55.791 54.000 0.080 0.000 0.833 23 D CB -0.678 40.160 40.800 0.063 0.000 0.954 23 D HN 0.490 nan 8.370 nan 0.000 0.455 24 C N 0.888 120.316 119.300 0.213 0.000 2.432 24 C HA -0.044 4.403 4.460 -0.022 0.000 0.277 24 C C 2.902 178.077 174.990 0.308 0.000 1.249 24 C CA 1.356 60.563 59.018 0.315 0.000 1.725 24 C CB -1.100 26.892 27.740 0.420 0.000 2.028 24 C HN 0.360 nan 8.230 nan 0.000 0.477 25 A N -0.103 122.884 122.820 0.278 0.000 1.883 25 A HA -0.177 4.129 4.320 -0.022 0.000 0.217 25 A C 2.250 179.920 177.584 0.144 0.000 1.186 25 A CA 2.783 54.962 52.037 0.237 0.000 0.624 25 A CB -1.423 17.794 19.000 0.361 0.000 0.822 25 A HN 0.655 nan 8.150 nan 0.000 0.444 26 T N 0.438 115.073 114.554 0.134 0.000 2.635 26 T HA -0.267 4.069 4.350 -0.022 0.000 0.267 26 T C 2.029 176.734 174.700 0.009 0.000 1.040 26 T CA 1.928 64.069 62.100 0.068 0.000 1.156 26 T CB -0.464 68.439 68.868 0.058 0.000 0.863 26 T HN 0.671 nan 8.240 nan 0.000 0.430 27 Q N 0.835 120.641 119.800 0.010 0.000 2.096 27 Q HA -0.065 4.261 4.340 -0.022 0.000 0.204 27 Q C 2.791 178.621 176.000 -0.283 0.000 0.982 27 Q CA 1.437 57.189 55.803 -0.085 0.000 0.850 27 Q CB -0.442 28.302 28.738 0.010 0.000 0.901 27 Q HN 0.596 nan 8.270 nan 0.000 0.422 28 A N 1.048 123.729 122.820 -0.232 0.000 1.908 28 A HA -0.165 4.142 4.320 -0.022 0.000 0.218 28 A C 2.065 179.565 177.584 -0.140 0.000 1.181 28 A CA 1.239 53.101 52.037 -0.291 0.000 0.627 28 A CB -0.628 18.411 19.000 0.064 0.000 0.818 28 A HN 0.298 nan 8.150 nan 0.000 0.445 29 L N -1.209 119.972 121.223 -0.071 0.000 2.240 29 L HA -0.105 4.221 4.340 -0.022 0.000 0.211 29 L C 2.405 179.214 176.870 -0.103 0.000 1.106 29 L CA 1.076 55.889 54.840 -0.046 0.000 0.793 29 L CB -0.460 41.597 42.059 -0.003 0.000 0.927 29 L HN 0.437 nan 8.230 nan 0.000 0.446 30 E N 0.668 120.783 120.200 -0.142 0.000 2.204 30 E HA -0.192 4.144 4.350 -0.022 0.000 0.194 30 E C 1.690 178.150 176.600 -0.233 0.000 0.989 30 E CA 1.065 57.376 56.400 -0.150 0.000 0.824 30 E CB 0.201 29.824 29.700 -0.128 0.000 0.756 30 E HN 0.520 nan 8.360 nan 0.000 0.477 31 K N -1.139 119.022 120.400 -0.399 0.000 2.402 31 K HA 0.117 4.424 4.320 -0.022 0.000 0.203 31 K C -0.478 175.591 176.600 -0.885 0.000 1.077 31 K CA -0.025 55.893 56.287 -0.616 0.000 1.051 31 K CB 0.633 32.677 32.500 -0.761 0.000 0.907 31 K HN -0.045 nan 8.250 nan 0.000 0.554 32 Y N 0.645 120.880 120.300 -0.108 0.000 2.499 32 Y HA 0.379 4.916 4.550 -0.021 0.000 0.347 32 Y C 0.743 176.617 175.900 -0.042 0.000 0.987 32 Y CA -1.393 56.669 58.100 -0.064 0.000 1.044 32 Y CB 1.589 40.016 38.460 -0.056 0.000 1.245 32 Y HN -0.154 nan 8.280 nan 0.000 0.461 33 N N 0.809 119.597 118.700 0.147 0.000 2.428 33 N HA 0.090 4.817 4.740 -0.022 0.000 0.181 33 N C -0.165 175.388 175.510 0.072 0.000 1.028 33 N CA 0.603 53.700 53.050 0.079 0.000 0.877 33 N CB 0.594 39.112 38.487 0.053 0.000 1.064 33 N HN 0.349 nan 8.380 nan 0.000 0.434 34 I N 3.045 123.661 120.570 0.077 0.000 2.436 34 I HA 0.023 4.180 4.170 -0.022 0.000 0.289 34 I C 1.577 177.703 176.117 0.016 0.000 1.083 34 I CA 0.215 61.536 61.300 0.036 0.000 1.372 34 I CB 0.243 38.258 38.000 0.024 0.000 1.408 34 I HN 0.141 nan 8.210 nan 0.000 0.516 35 E N 7.619 127.822 120.200 0.005 0.000 2.108 35 E HA -0.218 4.118 4.350 -0.022 0.000 0.203 35 E C -0.730 175.845 176.600 -0.041 0.000 1.022 35 E CA 1.593 57.984 56.400 -0.014 0.000 0.823 35 E CB -0.723 28.964 29.700 -0.021 0.000 0.744 35 E HN 0.613 nan 8.360 nan 0.000 0.456 36 P HA -0.089 nan 4.420 nan 0.000 0.225 36 P C 0.361 177.601 177.300 -0.099 0.000 1.156 36 P CA 1.143 64.204 63.100 -0.066 0.000 0.787 36 P CB 0.110 31.778 31.700 -0.054 0.000 0.802 37 D N -0.220 120.100 120.400 -0.133 0.000 2.149 37 D HA -0.049 4.578 4.640 -0.022 0.000 0.201 37 D C 2.062 178.144 176.300 -0.365 0.000 0.972 37 D CA 0.770 54.582 54.000 -0.313 0.000 0.835 37 D CB -0.673 39.913 40.800 -0.356 0.000 0.966 37 D HN 0.202 nan 8.370 nan 0.000 0.476 38 I N 1.394 121.895 120.570 -0.115 0.000 2.202 38 I HA -0.228 3.929 4.170 -0.022 0.000 0.242 38 I C 2.481 178.623 176.117 0.041 0.000 1.091 38 I CA 1.122 62.443 61.300 0.034 0.000 1.368 38 I CB -0.230 37.808 38.000 0.063 0.000 1.058 38 I HN -0.085 nan 8.210 nan 0.000 0.410 39 A N 0.519 123.329 122.820 -0.016 0.000 1.908 39 A HA -0.199 4.108 4.320 -0.022 0.000 0.218 39 A C 2.496 180.075 177.584 -0.009 0.000 1.181 39 A CA 2.086 54.111 52.037 -0.020 0.000 0.627 39 A CB -1.002 17.967 19.000 -0.051 0.000 0.818 39 A HN 0.436 nan 8.150 nan 0.000 0.445 40 A N -1.718 121.081 122.820 -0.035 0.000 1.897 40 A HA -0.015 4.291 4.320 -0.022 0.000 0.215 40 A C 2.106 179.677 177.584 -0.022 0.000 1.181 40 A CA 1.491 53.501 52.037 -0.044 0.000 0.620 40 A CB -0.804 18.148 19.000 -0.081 0.000 0.821 40 A HN 0.728 nan 8.150 nan 0.000 0.443 41 Y N 0.953 121.186 120.300 -0.112 0.000 2.070 41 Y HA -0.280 4.256 4.550 -0.023 0.000 0.280 41 Y C 2.047 177.973 175.900 0.043 0.000 1.148 41 Y CA 2.187 60.279 58.100 -0.013 0.000 1.125 41 Y CB -0.354 38.167 38.460 0.101 0.000 0.975 41 Y HN 0.278 nan 8.280 nan 0.000 0.492 42 I N 0.586 121.292 120.570 0.225 0.000 2.118 42 I HA -0.386 3.771 4.170 -0.022 0.000 0.241 42 I C 2.652 178.763 176.117 -0.010 0.000 1.070 42 I CA 1.888 63.259 61.300 0.118 0.000 1.327 42 I CB -0.725 37.334 38.000 0.097 0.000 1.034 42 I HN 0.233 nan 8.210 nan 0.000 0.405 43 K N 2.034 122.412 120.400 -0.036 0.000 2.034 43 K HA -0.250 4.057 4.320 -0.022 0.000 0.214 43 K C 2.026 178.617 176.600 -0.014 0.000 1.051 43 K CA 1.989 58.259 56.287 -0.028 0.000 0.931 43 K CB -0.230 32.256 32.500 -0.024 0.000 0.715 43 K HN 0.304 nan 8.250 nan 0.000 0.446 44 K N 0.243 120.606 120.400 -0.061 0.000 2.148 44 K HA -0.086 4.221 4.320 -0.022 0.000 0.204 44 K C 2.084 178.614 176.600 -0.116 0.000 1.050 44 K CA 1.068 57.306 56.287 -0.081 0.000 0.942 44 K CB 0.060 32.493 32.500 -0.113 0.000 0.724 44 K HN 0.177 nan 8.250 nan 0.000 0.446 45 E N 0.130 120.230 120.200 -0.167 0.000 2.072 45 E HA -0.128 4.208 4.350 -0.022 0.000 0.191 45 E C 1.881 178.407 176.600 -0.123 0.000 0.985 45 E CA 1.126 57.423 56.400 -0.173 0.000 0.801 45 E CB -0.145 29.448 29.700 -0.178 0.000 0.750 45 E HN 0.221 nan 8.360 nan 0.000 0.452 46 F N 2.052 121.820 119.950 -0.303 0.000 2.146 46 F HA -0.130 4.385 4.527 -0.020 0.000 0.298 46 F C 2.073 177.721 175.800 -0.253 0.000 1.096 46 F CA 1.037 58.758 58.000 -0.464 0.000 1.275 46 F CB -0.311 37.987 39.000 -1.169 0.000 1.008 46 F HN -0.053 nan 8.300 nan 0.000 0.480 47 D N 0.254 120.707 120.400 0.089 0.000 2.116 47 D HA -0.214 4.412 4.640 -0.022 0.000 0.193 47 D C 2.208 178.553 176.300 0.076 0.000 0.998 47 D CA 1.402 55.523 54.000 0.202 0.000 0.836 47 D CB -0.380 40.506 40.800 0.143 0.000 0.951 47 D HN 0.206 nan 8.370 nan 0.000 0.449 48 K N 0.414 120.795 120.400 -0.031 0.000 2.020 48 K HA -0.187 4.120 4.320 -0.022 0.000 0.212 48 K C 2.136 178.638 176.600 -0.163 0.000 1.050 48 K CA 1.485 57.717 56.287 -0.092 0.000 0.929 48 K CB -0.005 32.418 32.500 -0.129 0.000 0.714 48 K HN -0.052 nan 8.250 nan 0.000 0.443 49 K N -0.709 119.508 120.400 -0.306 0.000 2.021 49 K HA -0.086 4.221 4.320 -0.022 0.000 0.205 49 K C 0.827 177.080 176.600 -0.579 0.000 1.047 49 K CA 1.348 57.283 56.287 -0.588 0.000 0.943 49 K CB 0.152 32.058 32.500 -0.990 0.000 0.725 49 K HN 0.149 nan 8.250 nan 0.000 0.439 50 Y N 1.223 121.468 120.300 -0.093 0.000 2.681 50 Y HA 0.279 4.816 4.550 -0.022 0.000 0.267 50 Y C -0.664 175.434 175.900 0.331 0.000 1.166 50 Y CA -1.106 57.084 58.100 0.150 0.000 1.209 50 Y CB 0.009 38.641 38.460 0.287 0.000 1.161 50 Y HN 0.067 nan 8.280 nan 0.000 0.534 51 N N -0.818 118.059 118.700 0.296 0.000 5.004 51 N HA -0.159 4.568 4.740 -0.022 0.000 0.355 51 N C -3.030 172.693 175.510 0.356 0.000 1.431 51 N CA 0.051 53.252 53.050 0.251 0.000 2.808 51 N CB -0.779 37.812 38.487 0.174 0.000 0.470 51 N HN 0.061 nan 8.380 nan 0.000 0.793 52 P HA 0.230 nan 4.420 nan 0.000 0.272 52 P C -0.417 176.858 177.300 -0.043 0.000 1.240 52 P CA 0.094 63.265 63.100 0.119 0.000 0.791 52 P CB 0.526 32.256 31.700 0.050 0.000 0.978 53 T N 1.176 115.618 114.554 -0.187 0.000 2.809 53 T HA 0.363 4.700 4.350 -0.022 0.000 0.284 53 T C -0.865 173.570 174.700 -0.442 0.000 0.992 53 T CA -0.216 61.769 62.100 -0.193 0.000 0.957 53 T CB 0.199 68.972 68.868 -0.159 0.000 0.942 53 T HN 0.260 nan 8.240 nan 0.000 0.439 54 W N 2.195 123.283 121.300 -0.353 0.000 2.415 54 W HA 0.542 5.188 4.660 -0.022 0.000 0.355 54 W C 0.624 176.597 176.519 -0.910 0.000 1.161 54 W CA -0.616 56.451 57.345 -0.463 0.000 1.315 54 W CB 0.749 30.125 29.460 -0.140 0.000 1.261 54 W HN 0.555 nan 8.180 nan 0.000 0.636 55 H N 0.818 119.767 119.070 -0.201 0.000 2.771 55 H HA 0.466 5.013 4.556 -0.015 0.000 0.361 55 H C -1.189 174.035 175.328 -0.174 0.000 1.108 55 H CA -0.927 54.941 56.048 -0.300 0.000 1.201 55 H CB 1.868 31.291 29.762 -0.566 0.000 1.681 55 H HN 0.426 nan 8.280 nan 0.000 0.534 56 C N 4.280 123.602 119.300 0.037 0.000 2.481 56 C HA 0.568 5.015 4.460 -0.022 0.000 0.324 56 C C -1.086 173.912 174.990 0.014 0.000 1.170 56 C CA -0.497 58.546 59.018 0.041 0.000 1.361 56 C CB -0.525 27.205 27.740 -0.016 0.000 1.977 56 C HN 0.598 nan 8.230 nan 0.000 0.459 57 I N 6.089 126.664 120.570 0.008 0.000 2.378 57 I HA 0.529 4.686 4.170 -0.022 0.000 0.291 57 I C -0.087 175.893 176.117 -0.227 0.000 0.992 57 I CA -0.310 60.874 61.300 -0.193 0.000 1.154 57 I CB 1.732 39.502 38.000 -0.382 0.000 1.315 57 I HN 0.395 nan 8.210 nan 0.000 0.448 58 V N 5.333 125.101 119.914 -0.243 0.000 2.409 58 V HA 0.952 5.059 4.120 -0.022 0.000 0.291 58 V C 0.285 176.307 176.094 -0.120 0.000 1.020 58 V CA -0.355 61.867 62.300 -0.130 0.000 0.848 58 V CB 1.214 32.995 31.823 -0.071 0.000 0.990 58 V HN 0.939 nan 8.190 nan 0.000 0.430 59 G N 3.718 112.567 108.800 0.081 0.000 2.673 59 G HA2 0.508 4.455 3.960 -0.022 0.000 0.292 59 G HA3 0.508 4.455 3.960 -0.022 0.000 0.292 59 G C -0.335 174.791 174.900 0.378 0.000 1.450 59 G CA -0.659 44.569 45.100 0.214 0.000 0.837 59 G HN 0.497 nan 8.290 nan 0.000 0.505 60 R N -0.358 120.310 120.500 0.279 0.000 2.225 60 R HA 0.215 4.542 4.340 -0.022 0.000 0.194 60 R C 0.274 176.704 176.300 0.217 0.000 0.957 60 R CA 0.040 56.269 56.100 0.215 0.000 1.042 60 R CB 0.551 30.930 30.300 0.132 0.000 1.004 60 R HN 0.399 nan 8.270 nan 0.000 0.509 61 N N 0.848 119.706 118.700 0.263 0.000 2.640 61 N HA 0.114 4.840 4.740 -0.022 0.000 0.262 61 N C -1.595 174.094 175.510 0.298 0.000 1.174 61 N CA -0.249 52.924 53.050 0.205 0.000 0.791 61 N CB 0.885 39.449 38.487 0.129 0.000 1.279 61 N HN -0.032 nan 8.380 nan 0.000 0.535 62 F N -0.088 119.904 119.950 0.071 0.000 2.685 62 F HA 0.906 5.415 4.527 -0.029 0.000 0.315 62 F C -0.200 175.609 175.800 0.015 0.000 1.126 62 F CA -0.873 57.151 58.000 0.040 0.000 0.950 62 F CB 1.127 40.148 39.000 0.036 0.000 1.360 62 F HN 0.127 nan 8.300 nan 0.000 0.469 63 G N -0.180 108.650 108.800 0.050 0.000 2.730 63 G HA2 0.716 4.663 3.960 -0.022 0.000 0.289 63 G HA3 0.716 4.663 3.960 -0.022 0.000 0.289 63 G C -1.729 173.240 174.900 0.116 0.000 1.341 63 G CA -0.625 44.437 45.100 -0.064 0.000 0.932 63 G HN 1.486 nan 8.290 nan 0.000 0.481 64 S N -1.674 114.047 115.700 0.035 0.000 2.567 64 S HA 0.593 5.049 4.470 -0.022 0.000 0.270 64 S C -2.134 172.508 174.600 0.070 0.000 1.152 64 S CA -0.754 57.495 58.200 0.082 0.000 0.835 64 S CB 1.785 65.057 63.200 0.120 0.000 1.115 64 S HN 1.178 nan 8.310 nan 0.000 0.459 65 Y N 2.048 122.306 120.300 -0.072 0.000 2.402 65 Y HA 0.601 5.145 4.550 -0.010 0.000 0.325 65 Y C -0.498 175.317 175.900 -0.142 0.000 1.009 65 Y CA -0.442 57.591 58.100 -0.111 0.000 1.278 65 Y CB 1.258 39.668 38.460 -0.082 0.000 1.105 65 Y HN 1.009 nan 8.280 nan 0.000 0.476 66 V N 1.306 120.876 119.914 -0.574 0.000 3.126 66 V HA 0.787 4.893 4.120 -0.022 0.000 0.314 66 V C -0.590 175.151 176.094 -0.589 0.000 1.138 66 V CA -0.763 61.213 62.300 -0.539 0.000 1.034 66 V CB 1.946 33.265 31.823 -0.841 0.000 1.075 66 V HN 0.565 nan 8.190 nan 0.000 0.442 67 T N 2.481 116.814 114.554 -0.368 0.000 2.823 67 T HA 0.785 5.121 4.350 -0.022 0.000 0.279 67 T C -0.798 173.854 174.700 -0.080 0.000 0.998 67 T CA -0.124 61.818 62.100 -0.263 0.000 0.994 67 T CB 0.702 69.473 68.868 -0.162 0.000 0.960 67 T HN 1.300 nan 8.240 nan 0.000 0.448 68 H N -0.656 118.337 119.070 -0.129 0.000 2.980 68 H HA 0.628 5.169 4.556 -0.025 0.000 0.367 68 H C -0.583 174.747 175.328 0.004 0.000 1.206 68 H CA -1.112 54.968 56.048 0.053 0.000 1.126 68 H CB 0.947 30.791 29.762 0.137 0.000 1.838 68 H HN 0.504 nan 8.280 nan 0.000 0.552 69 E N 1.169 121.399 120.200 0.050 0.000 2.452 69 E HA 0.003 4.340 4.350 -0.022 0.000 0.261 69 E C -0.118 176.570 176.600 0.146 0.000 0.987 69 E CA 0.065 56.444 56.400 -0.034 0.000 0.926 69 E CB 0.592 30.161 29.700 -0.219 0.000 0.934 69 E HN 0.662 nan 8.360 nan 0.000 0.452 70 T N 3.900 118.486 114.554 0.054 0.000 2.939 70 T HA -0.103 4.233 4.350 -0.022 0.000 0.319 70 T C 0.497 175.450 174.700 0.421 0.000 1.082 70 T CA 0.367 62.561 62.100 0.157 0.000 1.133 70 T CB 0.175 69.083 68.868 0.068 0.000 1.019 70 T HN 0.683 nan 8.240 nan 0.000 0.548 71 R N 1.738 122.444 120.500 0.343 0.000 3.989 71 R HA -0.157 4.169 4.340 -0.022 0.000 0.377 71 R C -0.708 175.540 176.300 -0.088 0.000 1.158 71 R CA 1.319 57.505 56.100 0.143 0.000 1.035 71 R CB -2.612 27.707 30.300 0.031 0.000 1.557 71 R HN 0.874 nan 8.270 nan 0.000 0.551 72 H N -1.218 118.020 119.070 0.279 0.000 2.511 72 H HA 0.463 5.005 4.556 -0.023 0.000 0.228 72 H C -0.847 174.664 175.328 0.306 0.000 1.424 72 H CA -0.331 55.873 56.048 0.260 0.000 1.321 72 H CB 0.269 30.042 29.762 0.018 0.000 1.720 72 H HN 0.208 nan 8.280 nan 0.000 0.512 73 F N 0.983 120.976 119.950 0.071 0.000 2.650 73 F HA 0.626 5.141 4.527 -0.020 0.000 0.310 73 F C -2.372 173.431 175.800 0.004 0.000 1.112 73 F CA -1.014 56.936 58.000 -0.083 0.000 0.986 73 F CB 1.493 39.945 39.000 -0.914 0.000 1.285 73 F HN 0.165 nan 8.300 nan 0.000 0.440 74 I N 5.819 125.951 120.570 -0.730 0.000 2.752 74 I HA 0.478 4.634 4.170 -0.022 0.000 0.295 74 I C -2.380 173.426 176.117 -0.518 0.000 1.219 74 I CA -0.807 60.056 61.300 -0.729 0.000 1.030 74 I CB 2.229 40.092 38.000 -0.229 0.000 1.259 74 I HN 0.814 nan 8.210 nan 0.000 0.423 75 Y N 8.517 128.489 120.300 -0.546 0.000 2.406 75 Y HA 0.716 5.257 4.550 -0.015 0.000 0.340 75 Y C -1.679 174.203 175.900 -0.029 0.000 0.975 75 Y CA -0.960 57.019 58.100 -0.201 0.000 1.056 75 Y CB 1.430 39.784 38.460 -0.176 0.000 1.210 75 Y HN 0.474 nan 8.280 nan 0.000 0.448 76 F N 2.699 122.062 119.950 -0.979 0.000 2.741 76 F HA 0.700 5.214 4.527 -0.022 0.000 0.313 76 F C -2.590 172.713 175.800 -0.827 0.000 1.153 76 F CA -1.961 55.591 58.000 -0.746 0.000 0.931 76 F CB 1.012 39.816 39.000 -0.327 0.000 1.335 76 F HN 0.283 nan 8.300 nan 0.000 0.460 77 Y N 1.630 121.827 120.300 -0.172 0.000 2.393 77 Y HA 0.746 5.283 4.550 -0.022 0.000 0.341 77 Y C -0.943 174.951 175.900 -0.009 0.000 0.988 77 Y CA -0.968 57.027 58.100 -0.174 0.000 1.078 77 Y CB 2.086 40.479 38.460 -0.112 0.000 1.203 77 Y HN 0.750 nan 8.280 nan 0.000 0.453 78 L N 2.706 123.993 121.223 0.107 0.000 2.436 78 L HA 0.857 5.184 4.340 -0.022 0.000 0.268 78 L C 0.218 177.137 176.870 0.082 0.000 0.974 78 L CA 0.302 55.221 54.840 0.131 0.000 0.826 78 L CB 1.571 43.738 42.059 0.180 0.000 1.291 78 L HN 0.820 nan 8.230 nan 0.000 0.406 79 G N 3.861 112.704 108.800 0.071 0.000 2.547 79 G HA2 -0.310 3.637 3.960 -0.022 0.000 0.271 79 G HA3 -0.310 3.637 3.960 -0.022 0.000 0.271 79 G C 0.063 174.992 174.900 0.049 0.000 1.209 79 G CA 0.478 45.606 45.100 0.047 0.000 0.959 79 G HN 1.030 nan 8.290 nan 0.000 0.563 80 Q N -0.641 119.186 119.800 0.046 0.000 2.201 80 Q HA 0.652 4.978 4.340 -0.022 0.000 0.217 80 Q C 0.438 176.491 176.000 0.087 0.000 0.860 80 Q CA 0.186 56.018 55.803 0.050 0.000 0.984 80 Q CB 0.884 29.642 28.738 0.034 0.000 1.095 80 Q HN 0.906 nan 8.270 nan 0.000 0.477 81 V N -0.011 119.965 119.914 0.103 0.000 3.074 81 V HA 0.848 4.955 4.120 -0.022 0.000 0.314 81 V C -1.448 174.716 176.094 0.116 0.000 1.117 81 V CA -0.905 61.468 62.300 0.121 0.000 1.014 81 V CB 2.161 34.019 31.823 0.059 0.000 1.057 81 V HN 0.305 nan 8.190 nan 0.000 0.438 82 A N 4.995 127.870 122.820 0.092 0.000 2.304 82 A HA 0.862 5.168 4.320 -0.022 0.000 0.323 82 A C -1.050 176.474 177.584 -0.100 0.000 1.195 82 A CA -0.433 51.468 52.037 -0.226 0.000 0.826 82 A CB 0.712 19.565 19.000 -0.246 0.000 1.184 82 A HN 0.680 nan 8.150 nan 0.000 0.496 83 I N 2.196 122.438 120.570 -0.546 0.000 2.404 83 I HA 0.440 4.596 4.170 -0.022 0.000 0.293 83 I C -0.617 175.419 176.117 -0.135 0.000 0.992 83 I CA -0.434 60.589 61.300 -0.463 0.000 1.149 83 I CB 1.865 39.232 38.000 -1.054 0.000 1.315 83 I HN 0.539 nan 8.210 nan 0.000 0.446 84 L N 7.835 129.166 121.223 0.180 0.000 2.349 84 L HA 0.731 5.057 4.340 -0.022 0.000 0.278 84 L C -1.637 175.401 176.870 0.280 0.000 0.996 84 L CA -0.550 54.493 54.840 0.338 0.000 0.825 84 L CB 1.409 43.765 42.059 0.496 0.000 1.243 84 L HN 0.556 nan 8.230 nan 0.000 0.412 85 L N 6.952 128.338 121.223 0.271 0.000 2.381 85 L HA 0.878 5.205 4.340 -0.022 0.000 0.274 85 L C -1.378 175.798 176.870 0.510 0.000 0.988 85 L CA -0.298 54.679 54.840 0.229 0.000 0.824 85 L CB 1.514 43.516 42.059 -0.096 0.000 1.263 85 L HN 0.620 nan 8.230 nan 0.000 0.410 86 F N 2.326 122.551 119.950 0.458 0.000 2.741 86 F HA 0.642 5.156 4.527 -0.022 0.000 0.311 86 F C -1.598 174.335 175.800 0.221 0.000 1.149 86 F CA -1.082 57.165 58.000 0.411 0.000 0.930 86 F CB 1.272 40.474 39.000 0.336 0.000 1.312 86 F HN 0.546 nan 8.300 nan 0.000 0.450 87 K N 1.486 121.793 120.400 -0.155 0.000 2.259 87 K HA 0.760 5.066 4.320 -0.022 0.000 0.252 87 K C -1.599 174.929 176.600 -0.120 0.000 0.936 87 K CA -0.629 55.248 56.287 -0.683 0.000 0.810 87 K CB 1.887 33.449 32.500 -1.564 0.000 1.143 87 K HN 0.937 nan 8.250 nan 0.000 0.427 88 S N 2.488 118.146 115.700 -0.071 0.000 2.584 88 S HA 0.544 5.001 4.470 -0.022 0.000 0.282 88 S C -0.768 173.894 174.600 0.102 0.000 1.138 88 S CA 0.348 58.606 58.200 0.096 0.000 0.987 88 S CB 0.473 63.841 63.200 0.281 0.000 1.137 88 S HN 1.239 nan 8.310 nan 0.000 0.457 89 G N 0.000 108.805 108.800 0.008 0.000 5.446 89 G HA2 0.000 3.947 3.960 -0.022 0.000 0.244 89 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 89 G CA 0.000 45.100 45.100 0.000 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925