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 3dvh_1_C 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 0.000 176.645 176.600 0.074 0.000 0.988 5 K CA 0.000 56.313 56.287 0.043 0.000 0.838 5 K CB 0.000 32.513 32.500 0.022 0.000 1.064 6 A N 3.290 126.157 122.820 0.079 0.000 2.309 6 A HA 0.599 4.914 4.320 -0.009 0.000 0.290 6 A C -0.680 176.963 177.584 0.099 0.000 1.206 6 A CA -0.402 51.708 52.037 0.122 0.000 0.850 6 A CB 0.808 19.861 19.000 0.087 0.000 1.118 6 A HN 0.302 nan 8.150 nan 0.000 0.523 7 V N 4.948 124.951 119.914 0.147 0.000 2.482 7 V HA 0.266 4.381 4.120 -0.009 0.000 0.295 7 V C -0.296 175.881 176.094 0.138 0.000 1.026 7 V CA -0.199 62.157 62.300 0.094 0.000 0.856 7 V CB 1.383 33.223 31.823 0.029 0.000 1.001 7 V HN 0.777 nan 8.190 nan 0.000 0.424 8 I N 5.419 126.041 120.570 0.087 0.000 2.379 8 I HA 0.286 4.450 4.170 -0.009 0.000 0.290 8 I C 1.267 177.435 176.117 0.084 0.000 1.063 8 I CA -0.228 61.127 61.300 0.092 0.000 1.351 8 I CB 0.936 38.954 38.000 0.030 0.000 1.410 8 I HN 0.577 nan 8.210 nan 0.000 0.505 9 K N 4.276 124.728 120.400 0.087 0.000 2.099 9 K HA 0.180 4.495 4.320 -0.009 0.000 0.203 9 K C 0.110 176.834 176.600 0.207 0.000 1.047 9 K CA 0.972 57.330 56.287 0.117 0.000 0.963 9 K CB 0.098 32.632 32.500 0.055 0.000 0.759 9 K HN 0.590 nan 8.250 nan 0.000 0.451 10 N N -0.341 118.528 118.700 0.281 0.000 2.537 10 N HA 0.291 5.026 4.740 -0.009 0.000 0.281 10 N C -1.680 174.049 175.510 0.365 0.000 1.097 10 N CA -0.196 53.058 53.050 0.339 0.000 0.964 10 N CB 2.400 41.180 38.487 0.489 0.000 1.588 10 N HN -0.004 nan 8.380 nan 0.000 0.511 11 A N 0.949 123.927 122.820 0.262 0.000 2.435 11 A HA 0.618 4.933 4.320 -0.009 0.000 0.304 11 A C -1.224 176.495 177.584 0.226 0.000 1.064 11 A CA -0.471 51.714 52.037 0.247 0.000 0.727 11 A CB 1.733 20.804 19.000 0.118 0.000 1.284 11 A HN 0.486 nan 8.150 nan 0.000 0.415 12 D N 1.609 122.163 120.400 0.256 0.000 2.517 12 D HA 0.510 5.145 4.640 -0.009 0.000 0.263 12 D C -0.703 175.692 176.300 0.157 0.000 1.233 12 D CA 0.081 54.190 54.000 0.182 0.000 0.849 12 D CB -0.000 40.919 40.800 0.199 0.000 1.261 12 D HN 0.735 nan 8.370 nan 0.000 0.516 13 M N -0.819 118.835 119.600 0.090 0.000 2.790 13 M HA 0.414 4.888 4.480 -0.009 0.000 0.272 13 M C -0.912 175.392 176.300 0.005 0.000 1.168 13 M CA -0.940 54.374 55.300 0.025 0.000 0.829 13 M CB 1.183 33.808 32.600 0.042 0.000 1.675 13 M HN -0.078 nan 8.290 nan 0.000 0.505 14 S N -0.292 115.394 115.700 -0.024 0.000 2.573 14 S HA 0.171 4.636 4.470 -0.009 0.000 0.277 14 S C 0.443 175.033 174.600 -0.016 0.000 1.346 14 S CA 0.251 58.443 58.200 -0.013 0.000 1.034 14 S CB 0.746 63.938 63.200 -0.014 0.000 0.879 14 S HN 0.860 nan 8.310 nan 0.000 0.528 15 E N 0.569 120.764 120.200 -0.009 0.000 2.153 15 E HA -0.183 4.161 4.350 -0.009 0.000 0.194 15 E C 1.995 178.582 176.600 -0.022 0.000 0.988 15 E CA 1.187 57.578 56.400 -0.015 0.000 0.811 15 E CB -0.072 29.624 29.700 -0.007 0.000 0.746 15 E HN 0.862 nan 8.360 nan 0.000 0.466 16 E N 0.711 120.904 120.200 -0.012 0.000 2.038 16 E HA -0.230 4.115 4.350 -0.009 0.000 0.195 16 E C 2.053 178.646 176.600 -0.012 0.000 1.000 16 E CA 1.193 57.590 56.400 -0.004 0.000 0.803 16 E CB -0.040 29.669 29.700 0.015 0.000 0.750 16 E HN 0.259 nan 8.360 nan 0.000 0.448 17 M N 0.299 119.876 119.600 -0.039 0.000 2.213 17 M HA -0.194 4.281 4.480 -0.009 0.000 0.263 17 M C 2.373 178.651 176.300 -0.037 0.000 1.062 17 M CA 1.401 56.643 55.300 -0.096 0.000 1.105 17 M CB -0.108 32.363 32.600 -0.216 0.000 1.385 17 M HN 0.152 nan 8.290 nan 0.000 0.417 18 Q N -0.185 119.575 119.800 -0.067 0.000 2.020 18 Q HA -0.270 4.065 4.340 -0.009 0.000 0.202 18 Q C 2.098 177.989 176.000 -0.181 0.000 0.982 18 Q CA 1.687 57.406 55.803 -0.140 0.000 0.838 18 Q CB -0.177 28.489 28.738 -0.120 0.000 0.899 18 Q HN 0.366 nan 8.270 nan 0.000 0.423 19 Q N 0.913 120.651 119.800 -0.102 0.000 2.135 19 Q HA -0.197 4.138 4.340 -0.009 0.000 0.204 19 Q C 1.333 177.311 176.000 -0.035 0.000 0.981 19 Q CA 1.718 57.474 55.803 -0.079 0.000 0.856 19 Q CB -0.208 28.506 28.738 -0.039 0.000 0.902 19 Q HN 0.273 nan 8.270 nan 0.000 0.425 20 D N -0.699 119.712 120.400 0.018 0.000 2.097 20 D HA -0.110 4.525 4.640 -0.009 0.000 0.195 20 D C 1.625 178.043 176.300 0.197 0.000 0.989 20 D CA 1.486 55.545 54.000 0.099 0.000 0.827 20 D CB -0.360 40.509 40.800 0.115 0.000 0.966 20 D HN 0.368 nan 8.370 nan 0.000 0.456 21 A N 0.355 123.295 122.820 0.201 0.000 1.892 21 A HA -0.198 4.117 4.320 -0.009 0.000 0.218 21 A C 2.578 180.140 177.584 -0.037 0.000 1.188 21 A CA 1.886 53.948 52.037 0.042 0.000 0.631 21 A CB -0.954 17.890 19.000 -0.260 0.000 0.822 21 A HN 0.170 nan 8.150 nan 0.000 0.447 22 V N 0.743 120.486 119.914 -0.285 0.000 2.252 22 V HA -0.307 3.808 4.120 -0.009 0.000 0.249 22 V C 2.275 178.405 176.094 0.061 0.000 1.056 22 V CA 2.469 64.666 62.300 -0.171 0.000 1.022 22 V CB -0.950 30.735 31.823 -0.230 0.000 0.641 22 V HN 0.534 nan 8.190 nan 0.000 0.445 23 D N -0.794 119.636 120.400 0.050 0.000 2.123 23 D HA -0.187 4.447 4.640 -0.009 0.000 0.196 23 D C 2.174 178.557 176.300 0.140 0.000 0.992 23 D CA 1.738 55.787 54.000 0.083 0.000 0.833 23 D CB -0.725 40.115 40.800 0.067 0.000 0.954 23 D HN 0.543 nan 8.370 nan 0.000 0.455 24 C N 1.099 120.520 119.300 0.202 0.000 2.429 24 C HA -0.014 4.441 4.460 -0.009 0.000 0.277 24 C C 2.880 178.038 174.990 0.280 0.000 1.262 24 C CA 1.449 60.650 59.018 0.305 0.000 1.733 24 C CB -1.059 26.910 27.740 0.382 0.000 2.010 24 C HN 0.327 nan 8.230 nan 0.000 0.483 25 A N -0.228 122.737 122.820 0.241 0.000 1.898 25 A HA -0.100 4.215 4.320 -0.009 0.000 0.216 25 A C 2.281 179.924 177.584 0.097 0.000 1.181 25 A CA 2.501 54.651 52.037 0.189 0.000 0.620 25 A CB -1.339 17.831 19.000 0.283 0.000 0.819 25 A HN 0.639 nan 8.150 nan 0.000 0.442 26 T N 0.157 114.777 114.554 0.109 0.000 2.635 26 T HA -0.205 4.140 4.350 -0.009 0.000 0.267 26 T C 2.101 176.794 174.700 -0.011 0.000 1.040 26 T CA 1.677 63.808 62.100 0.052 0.000 1.156 26 T CB -0.315 68.590 68.868 0.062 0.000 0.863 26 T HN 0.452 nan 8.240 nan 0.000 0.430 27 Q N 0.797 120.591 119.800 -0.011 0.000 2.077 27 Q HA -0.069 4.266 4.340 -0.009 0.000 0.206 27 Q C 2.754 178.546 176.000 -0.346 0.000 0.989 27 Q CA 1.798 57.537 55.803 -0.108 0.000 0.853 27 Q CB -0.965 27.787 28.738 0.024 0.000 0.907 27 Q HN 0.604 nan 8.270 nan 0.000 0.418 28 A N 0.868 123.419 122.820 -0.448 0.000 1.883 28 A HA -0.171 4.144 4.320 -0.009 0.000 0.217 28 A C 2.297 179.790 177.584 -0.153 0.000 1.186 28 A CA 1.443 53.192 52.037 -0.479 0.000 0.624 28 A CB -0.859 18.036 19.000 -0.175 0.000 0.822 28 A HN 0.345 nan 8.150 nan 0.000 0.444 29 L N -0.862 120.311 121.223 -0.083 0.000 2.131 29 L HA -0.204 4.130 4.340 -0.009 0.000 0.210 29 L C 2.531 179.363 176.870 -0.064 0.000 1.092 29 L CA 1.552 56.369 54.840 -0.037 0.000 0.759 29 L CB -0.500 41.551 42.059 -0.014 0.000 0.903 29 L HN 0.492 nan 8.230 nan 0.000 0.435 30 E N -0.236 119.902 120.200 -0.104 0.000 2.107 30 E HA -0.207 4.138 4.350 -0.009 0.000 0.191 30 E C 2.115 178.612 176.600 -0.172 0.000 0.982 30 E CA 0.818 57.152 56.400 -0.110 0.000 0.809 30 E CB 0.077 29.720 29.700 -0.096 0.000 0.756 30 E HN 0.310 nan 8.360 nan 0.000 0.459 31 K N -0.147 120.081 120.400 -0.287 0.000 2.044 31 K HA -0.020 4.295 4.320 -0.009 0.000 0.204 31 K C -0.182 176.087 176.600 -0.551 0.000 1.049 31 K CA 0.781 56.766 56.287 -0.503 0.000 0.945 31 K CB 0.309 32.335 32.500 -0.790 0.000 0.724 31 K HN -0.019 nan 8.250 nan 0.000 0.440 32 Y N -0.256 119.984 120.300 -0.100 0.000 2.468 32 Y HA 0.290 4.835 4.550 -0.009 0.000 0.342 32 Y C 0.623 176.494 175.900 -0.049 0.000 1.021 32 Y CA -1.051 57.013 58.100 -0.060 0.000 1.079 32 Y CB 1.562 39.991 38.460 -0.052 0.000 1.226 32 Y HN -0.063 nan 8.280 nan 0.000 0.460 33 N N 1.003 119.789 118.700 0.143 0.000 2.250 33 N HA 0.202 4.937 4.740 -0.009 0.000 0.190 33 N C -0.382 175.165 175.510 0.061 0.000 1.116 33 N CA 0.388 53.483 53.050 0.074 0.000 0.881 33 N CB 1.037 39.550 38.487 0.044 0.000 1.006 33 N HN 0.524 nan 8.380 nan 0.000 0.491 34 I N 1.674 122.288 120.570 0.073 0.000 2.325 34 I HA 0.070 4.235 4.170 -0.009 0.000 0.291 34 I C 1.302 177.416 176.117 -0.005 0.000 1.019 34 I CA -0.198 61.119 61.300 0.028 0.000 1.302 34 I CB 1.362 39.375 38.000 0.022 0.000 1.401 34 I HN -0.080 nan 8.210 nan 0.000 0.485 35 E N 6.539 126.731 120.200 -0.014 0.000 2.058 35 E HA -0.182 4.163 4.350 -0.009 0.000 0.194 35 E C -0.808 175.754 176.600 -0.063 0.000 0.997 35 E CA 1.321 57.701 56.400 -0.034 0.000 0.801 35 E CB -0.813 28.868 29.700 -0.031 0.000 0.746 35 E HN 0.616 nan 8.360 nan 0.000 0.450 36 P HA -0.138 nan 4.420 nan 0.000 0.218 36 P C 0.512 177.742 177.300 -0.117 0.000 1.149 36 P CA 1.247 64.299 63.100 -0.079 0.000 0.817 36 P CB 0.072 31.734 31.700 -0.063 0.000 0.785 37 D N -0.455 119.846 120.400 -0.164 0.000 2.123 37 D HA -0.054 4.581 4.640 -0.009 0.000 0.200 37 D C 2.092 178.155 176.300 -0.395 0.000 0.976 37 D CA 0.853 54.634 54.000 -0.365 0.000 0.831 37 D CB -0.640 39.874 40.800 -0.476 0.000 0.974 37 D HN 0.189 nan 8.370 nan 0.000 0.469 38 I N 1.542 122.004 120.570 -0.179 0.000 2.163 38 I HA -0.284 3.881 4.170 -0.009 0.000 0.243 38 I C 2.539 178.648 176.117 -0.013 0.000 1.085 38 I CA 1.317 62.589 61.300 -0.046 0.000 1.347 38 I CB -0.299 37.702 38.000 0.001 0.000 1.044 38 I HN -0.084 nan 8.210 nan 0.000 0.408 39 A N 0.731 123.521 122.820 -0.050 0.000 1.902 39 A HA -0.148 4.167 4.320 -0.009 0.000 0.217 39 A C 2.585 180.159 177.584 -0.018 0.000 1.181 39 A CA 1.839 53.853 52.037 -0.037 0.000 0.623 39 A CB -0.990 17.971 19.000 -0.065 0.000 0.818 39 A HN 0.428 nan 8.150 nan 0.000 0.443 40 A N -1.293 121.498 122.820 -0.049 0.000 1.917 40 A HA -0.223 4.092 4.320 -0.009 0.000 0.219 40 A C 2.168 179.753 177.584 0.002 0.000 1.182 40 A CA 1.885 53.895 52.037 -0.045 0.000 0.633 40 A CB -0.946 17.994 19.000 -0.099 0.000 0.819 40 A HN 0.801 nan 8.150 nan 0.000 0.448 41 Y N 0.237 120.479 120.300 -0.097 0.000 2.145 41 Y HA -0.186 4.358 4.550 -0.009 0.000 0.286 41 Y C 2.070 177.989 175.900 0.032 0.000 1.145 41 Y CA 2.014 60.110 58.100 -0.007 0.000 1.148 41 Y CB -0.210 38.292 38.460 0.070 0.000 0.981 41 Y HN 0.275 nan 8.280 nan 0.000 0.507 42 I N 0.321 121.038 120.570 0.246 0.000 2.202 42 I HA -0.290 3.875 4.170 -0.009 0.000 0.242 42 I C 2.613 178.743 176.117 0.023 0.000 1.091 42 I CA 1.364 62.752 61.300 0.148 0.000 1.368 42 I CB -0.546 37.498 38.000 0.073 0.000 1.058 42 I HN 0.145 nan 8.210 nan 0.000 0.410 43 K N 1.956 122.355 120.400 -0.002 0.000 2.001 43 K HA -0.237 4.077 4.320 -0.009 0.000 0.214 43 K C 2.065 178.678 176.600 0.022 0.000 1.050 43 K CA 1.930 58.219 56.287 0.003 0.000 0.934 43 K CB -0.203 32.297 32.500 -0.001 0.000 0.718 43 K HN 0.254 nan 8.250 nan 0.000 0.443 44 K N 0.452 120.841 120.400 -0.019 0.000 2.057 44 K HA -0.187 4.128 4.320 -0.009 0.000 0.207 44 K C 2.141 178.702 176.600 -0.065 0.000 1.049 44 K CA 1.618 57.879 56.287 -0.044 0.000 0.931 44 K CB -0.183 32.269 32.500 -0.081 0.000 0.714 44 K HN 0.159 nan 8.250 nan 0.000 0.440 45 E N 0.667 120.799 120.200 -0.114 0.000 2.070 45 E HA -0.199 4.146 4.350 -0.009 0.000 0.197 45 E C 1.603 178.173 176.600 -0.050 0.000 1.004 45 E CA 1.582 57.916 56.400 -0.109 0.000 0.805 45 E CB -0.221 29.410 29.700 -0.115 0.000 0.744 45 E HN 0.204 nan 8.360 nan 0.000 0.451 46 F N 0.842 120.648 119.950 -0.239 0.000 2.206 46 F HA -0.054 4.468 4.527 -0.008 0.000 0.298 46 F C 2.022 177.717 175.800 -0.175 0.000 1.090 46 F CA 1.362 59.132 58.000 -0.383 0.000 1.323 46 F CB -0.360 37.990 39.000 -1.083 0.000 1.028 46 F HN 0.059 nan 8.300 nan 0.000 0.492 47 D N 0.083 120.570 120.400 0.146 0.000 2.123 47 D HA -0.153 4.481 4.640 -0.009 0.000 0.196 47 D C 2.220 178.567 176.300 0.078 0.000 0.992 47 D CA 1.121 55.252 54.000 0.219 0.000 0.833 47 D CB -0.192 40.691 40.800 0.137 0.000 0.954 47 D HN 0.207 nan 8.370 nan 0.000 0.455 48 K N 0.378 120.766 120.400 -0.020 0.000 1.973 48 K HA -0.106 4.209 4.320 -0.009 0.000 0.212 48 K C 2.058 178.565 176.600 -0.155 0.000 1.047 48 K CA 0.897 57.133 56.287 -0.084 0.000 0.937 48 K CB -0.105 32.324 32.500 -0.118 0.000 0.721 48 K HN 0.001 nan 8.250 nan 0.000 0.440 49 K N -0.592 119.629 120.400 -0.297 0.000 2.418 49 K HA -0.055 4.260 4.320 -0.009 0.000 0.195 49 K C 0.488 176.586 176.600 -0.837 0.000 1.035 49 K CA 0.840 56.772 56.287 -0.591 0.000 1.003 49 K CB 0.380 32.404 32.500 -0.793 0.000 0.793 49 K HN 0.183 nan 8.250 nan 0.000 0.494 50 Y N -0.368 119.872 120.300 -0.100 0.000 2.672 50 Y HA 0.249 4.795 4.550 -0.007 0.000 0.252 50 Y C -0.925 175.144 175.900 0.281 0.000 1.132 50 Y CA -0.860 57.299 58.100 0.099 0.000 1.228 50 Y CB 0.456 39.008 38.460 0.153 0.000 1.310 50 Y HN 0.014 nan 8.280 nan 0.000 0.549 51 N N 0.080 118.948 118.700 0.280 0.000 4.312 51 N HA -0.127 4.608 4.740 -0.009 0.000 0.332 51 N C -3.021 172.692 175.510 0.338 0.000 2.112 51 N CA -0.121 53.068 53.050 0.231 0.000 2.940 51 N CB -0.362 38.214 38.487 0.148 0.000 0.336 51 N HN -0.036 nan 8.380 nan 0.000 0.750 52 P HA -0.012 nan 4.420 nan 0.000 0.270 52 P C -0.691 176.568 177.300 -0.068 0.000 1.227 52 P CA 0.309 63.470 63.100 0.100 0.000 0.788 52 P CB 0.430 32.150 31.700 0.034 0.000 0.926 53 T N 1.933 116.360 114.554 -0.212 0.000 2.772 53 T HA 0.307 4.651 4.350 -0.009 0.000 0.288 53 T C -0.542 173.851 174.700 -0.512 0.000 0.994 53 T CA -0.082 61.870 62.100 -0.248 0.000 0.951 53 T CB 0.119 68.856 68.868 -0.219 0.000 0.933 53 T HN 0.296 nan 8.240 nan 0.000 0.447 54 W N 1.885 122.957 121.300 -0.381 0.000 2.448 54 W HA 0.559 5.213 4.660 -0.010 0.000 0.339 54 W C 0.327 176.365 176.519 -0.801 0.000 1.124 54 W CA -0.491 56.587 57.345 -0.444 0.000 1.262 54 W CB 0.730 30.116 29.460 -0.122 0.000 1.251 54 W HN 0.672 nan 8.180 nan 0.000 0.597 55 H N 0.361 119.319 119.070 -0.187 0.000 2.690 55 H HA 0.586 5.137 4.556 -0.009 0.000 0.368 55 H C -1.018 174.232 175.328 -0.129 0.000 1.150 55 H CA -0.892 54.995 56.048 -0.268 0.000 1.174 55 H CB 1.884 31.282 29.762 -0.606 0.000 1.684 55 H HN 0.428 nan 8.280 nan 0.000 0.538 56 C N 4.020 123.356 119.300 0.060 0.000 2.535 56 C HA 0.635 5.090 4.460 -0.009 0.000 0.319 56 C C -1.432 173.551 174.990 -0.011 0.000 1.171 56 C CA -0.492 58.547 59.018 0.035 0.000 1.394 56 C CB -0.125 27.606 27.740 -0.016 0.000 1.990 56 C HN 0.677 nan 8.230 nan 0.000 0.466 57 I N 6.225 126.762 120.570 -0.055 0.000 2.465 57 I HA 0.571 4.736 4.170 -0.009 0.000 0.291 57 I C -0.440 175.518 176.117 -0.266 0.000 1.014 57 I CA -0.575 60.571 61.300 -0.256 0.000 1.093 57 I CB 1.464 39.170 38.000 -0.490 0.000 1.267 57 I HN 0.322 nan 8.210 nan 0.000 0.431 58 V N 4.458 124.217 119.914 -0.258 0.000 2.531 58 V HA 0.959 5.074 4.120 -0.009 0.000 0.301 58 V C 0.207 176.267 176.094 -0.057 0.000 1.034 58 V CA -0.291 61.941 62.300 -0.114 0.000 0.865 58 V CB 1.873 33.646 31.823 -0.083 0.000 0.995 58 V HN 1.047 nan 8.190 nan 0.000 0.424 59 G N 3.481 112.374 108.800 0.156 0.000 2.547 59 G HA2 0.412 4.367 3.960 -0.009 0.000 0.291 59 G HA3 0.412 4.367 3.960 -0.009 0.000 0.291 59 G C -0.335 174.694 174.900 0.216 0.000 1.471 59 G CA -0.764 44.456 45.100 0.199 0.000 0.798 59 G HN 0.484 nan 8.290 nan 0.000 0.504 60 R N -0.372 120.217 120.500 0.149 0.000 2.240 60 R HA 0.132 4.467 4.340 -0.009 0.000 0.203 60 R C 0.484 176.863 176.300 0.131 0.000 1.011 60 R CA 0.539 56.711 56.100 0.119 0.000 1.007 60 R CB 0.281 30.635 30.300 0.091 0.000 0.911 60 R HN 0.421 nan 8.270 nan 0.000 0.468 61 N N 0.383 119.190 118.700 0.178 0.000 2.594 61 N HA 0.104 4.839 4.740 -0.009 0.000 0.280 61 N C -1.695 173.960 175.510 0.242 0.000 1.156 61 N CA -0.268 52.865 53.050 0.138 0.000 0.831 61 N CB 1.006 39.558 38.487 0.108 0.000 1.379 61 N HN -0.061 nan 8.380 nan 0.000 0.536 62 F N 0.176 120.162 119.950 0.060 0.000 2.741 62 F HA 0.820 5.346 4.527 -0.001 0.000 0.311 62 F C -0.679 175.144 175.800 0.038 0.000 1.149 62 F CA -0.771 57.251 58.000 0.037 0.000 0.930 62 F CB 0.982 39.990 39.000 0.013 0.000 1.312 62 F HN 0.208 nan 8.300 nan 0.000 0.450 63 G N 0.058 108.960 108.800 0.170 0.000 2.680 63 G HA2 0.730 4.685 3.960 -0.009 0.000 0.290 63 G HA3 0.730 4.685 3.960 -0.009 0.000 0.290 63 G C -1.801 173.199 174.900 0.167 0.000 1.355 63 G CA -0.588 44.530 45.100 0.029 0.000 0.903 63 G HN 1.458 nan 8.290 nan 0.000 0.474 64 S N -1.356 114.376 115.700 0.053 0.000 2.607 64 S HA 0.720 5.185 4.470 -0.009 0.000 0.273 64 S C -1.948 172.708 174.600 0.093 0.000 1.148 64 S CA -0.824 57.426 58.200 0.084 0.000 0.833 64 S CB 2.119 65.362 63.200 0.072 0.000 1.130 64 S HN 1.133 nan 8.310 nan 0.000 0.470 65 Y N 1.266 121.531 120.300 -0.059 0.000 2.317 65 Y HA 0.560 5.104 4.550 -0.011 0.000 0.325 65 Y C -0.753 175.086 175.900 -0.103 0.000 1.066 65 Y CA -0.511 57.542 58.100 -0.079 0.000 1.203 65 Y CB 1.346 39.773 38.460 -0.055 0.000 1.127 65 Y HN 1.021 nan 8.280 nan 0.000 0.451 66 V N 1.383 121.059 119.914 -0.395 0.000 3.074 66 V HA 0.756 4.871 4.120 -0.009 0.000 0.314 66 V C -0.775 175.091 176.094 -0.380 0.000 1.117 66 V CA -0.718 61.362 62.300 -0.366 0.000 1.014 66 V CB 2.098 33.504 31.823 -0.695 0.000 1.057 66 V HN 0.574 nan 8.190 nan 0.000 0.438 67 T N 2.635 117.070 114.554 -0.199 0.000 2.770 67 T HA 0.611 4.955 4.350 -0.009 0.000 0.297 67 T C -0.598 174.111 174.700 0.015 0.000 0.997 67 T CA 0.000 62.014 62.100 -0.145 0.000 0.949 67 T CB -0.177 68.636 68.868 -0.091 0.000 0.941 67 T HN 1.196 nan 8.240 nan 0.000 0.457 68 H N 0.459 119.493 119.070 -0.060 0.000 2.567 68 H HA 0.674 5.225 4.556 -0.008 0.000 0.345 68 H C -0.166 175.219 175.328 0.095 0.000 1.169 68 H CA -1.079 55.054 56.048 0.143 0.000 1.227 68 H CB 0.992 30.889 29.762 0.225 0.000 1.607 68 H HN 0.391 nan 8.280 nan 0.000 0.534 69 E N 1.163 121.508 120.200 0.242 0.000 2.313 69 E HA 0.079 4.424 4.350 -0.009 0.000 0.276 69 E C -0.335 176.443 176.600 0.296 0.000 1.031 69 E CA -0.599 55.880 56.400 0.130 0.000 0.857 69 E CB 0.906 30.621 29.700 0.024 0.000 1.040 69 E HN 0.700 nan 8.360 nan 0.000 0.408 70 T N 3.571 118.223 114.554 0.163 0.000 2.946 70 T HA -0.072 4.273 4.350 -0.009 0.000 0.312 70 T C 0.528 175.412 174.700 0.307 0.000 1.066 70 T CA 0.349 62.568 62.100 0.198 0.000 1.138 70 T CB 0.105 69.029 68.868 0.093 0.000 1.014 70 T HN 0.632 nan 8.240 nan 0.000 0.544 71 R N 2.026 122.657 120.500 0.217 0.000 4.016 71 R HA -0.172 4.162 4.340 -0.009 0.000 0.385 71 R C -0.437 175.756 176.300 -0.179 0.000 1.158 71 R CA 1.501 57.621 56.100 0.034 0.000 1.117 71 R CB -2.555 27.721 30.300 -0.039 0.000 1.635 71 R HN 0.853 nan 8.270 nan 0.000 0.560 72 H N -1.392 117.835 119.070 0.261 0.000 2.500 72 H HA 0.474 5.025 4.556 -0.008 0.000 0.243 72 H C -0.999 174.548 175.328 0.365 0.000 1.318 72 H CA -0.183 56.006 56.048 0.236 0.000 1.077 72 H CB 0.246 29.957 29.762 -0.085 0.000 1.748 72 H HN 0.142 nan 8.280 nan 0.000 0.556 73 F N 1.280 121.351 119.950 0.202 0.000 2.588 73 F HA 0.522 5.041 4.527 -0.012 0.000 0.318 73 F C -2.070 173.783 175.800 0.088 0.000 1.155 73 F CA -1.066 56.975 58.000 0.069 0.000 0.967 73 F CB 1.258 39.904 39.000 -0.590 0.000 1.236 73 F HN 0.104 nan 8.300 nan 0.000 0.455 74 I N 6.380 126.675 120.570 -0.458 0.000 2.722 74 I HA 0.435 4.600 4.170 -0.009 0.000 0.295 74 I C -2.273 173.633 176.117 -0.352 0.000 1.161 74 I CA -0.884 60.251 61.300 -0.276 0.000 1.032 74 I CB 2.038 40.021 38.000 -0.027 0.000 1.244 74 I HN 0.687 nan 8.210 nan 0.000 0.421 75 Y N 8.806 128.984 120.300 -0.204 0.000 2.326 75 Y HA 0.670 5.213 4.550 -0.012 0.000 0.329 75 Y C -1.683 174.327 175.900 0.183 0.000 0.973 75 Y CA -1.250 56.815 58.100 -0.059 0.000 1.162 75 Y CB 1.179 39.626 38.460 -0.022 0.000 1.147 75 Y HN 0.435 nan 8.280 nan 0.000 0.456 76 F N 3.576 123.252 119.950 -0.458 0.000 2.662 76 F HA 0.710 5.230 4.527 -0.012 0.000 0.312 76 F C -2.440 173.117 175.800 -0.405 0.000 1.113 76 F CA -1.895 55.894 58.000 -0.352 0.000 0.951 76 F CB 0.995 39.908 39.000 -0.146 0.000 1.344 76 F HN 0.264 nan 8.300 nan 0.000 0.462 77 Y N 1.594 121.772 120.300 -0.205 0.000 2.420 77 Y HA 0.725 5.278 4.550 0.004 0.000 0.334 77 Y C -0.500 175.402 175.900 0.004 0.000 1.094 77 Y CA -0.989 56.991 58.100 -0.200 0.000 1.126 77 Y CB 1.968 40.336 38.460 -0.153 0.000 1.217 77 Y HN 0.590 nan 8.280 nan 0.000 0.462 78 L N 3.058 124.336 121.223 0.091 0.000 2.388 78 L HA 0.492 4.827 4.340 -0.009 0.000 0.267 78 L C 0.664 177.595 176.870 0.102 0.000 0.995 78 L CA -0.339 54.575 54.840 0.123 0.000 0.864 78 L CB 0.913 43.031 42.059 0.099 0.000 1.216 78 L HN 0.986 nan 8.230 nan 0.000 0.430 79 G N 2.488 111.350 108.800 0.104 0.000 2.591 79 G HA2 -0.329 3.626 3.960 -0.009 0.000 0.298 79 G HA3 -0.329 3.626 3.960 -0.009 0.000 0.298 79 G C 0.590 175.569 174.900 0.131 0.000 1.195 79 G CA 0.128 45.276 45.100 0.080 0.000 0.989 79 G HN 0.540 nan 8.290 nan 0.000 0.551 80 Q N -0.001 119.867 119.800 0.113 0.000 2.403 80 Q HA 0.280 4.615 4.340 -0.009 0.000 0.203 80 Q C 1.111 177.225 176.000 0.190 0.000 0.932 80 Q CA 0.539 56.434 55.803 0.154 0.000 0.945 80 Q CB 0.391 29.178 28.738 0.082 0.000 1.045 80 Q HN 0.452 nan 8.270 nan 0.000 0.511 81 V N 1.438 121.413 119.914 0.102 0.000 2.407 81 V HA 0.522 4.637 4.120 -0.009 0.000 0.278 81 V C 0.050 175.978 176.094 -0.277 0.000 1.037 81 V CA -0.787 61.494 62.300 -0.032 0.000 0.900 81 V CB 1.168 32.969 31.823 -0.037 0.000 0.983 81 V HN 0.111 nan 8.190 nan 0.000 0.459 82 A N 6.094 128.613 122.820 -0.503 0.000 2.303 82 A HA 0.912 5.227 4.320 -0.009 0.000 0.317 82 A C -0.790 176.569 177.584 -0.375 0.000 1.149 82 A CA -0.457 51.010 52.037 -0.950 0.000 0.822 82 A CB 0.626 18.751 19.000 -1.458 0.000 1.131 82 A HN 0.716 nan 8.150 nan 0.000 0.493 83 I N 1.629 121.841 120.570 -0.597 0.000 2.499 83 I HA 0.385 4.550 4.170 -0.009 0.000 0.288 83 I C -0.855 175.171 176.117 -0.151 0.000 1.048 83 I CA -0.297 60.743 61.300 -0.433 0.000 1.062 83 I CB 1.965 39.414 38.000 -0.919 0.000 1.238 83 I HN 0.545 nan 8.210 nan 0.000 0.426 84 L N 7.836 129.143 121.223 0.141 0.000 2.313 84 L HA 0.810 5.145 4.340 -0.009 0.000 0.283 84 L C -1.651 175.300 176.870 0.134 0.000 1.013 84 L CA -0.560 54.397 54.840 0.195 0.000 0.816 84 L CB 1.515 43.754 42.059 0.300 0.000 1.236 84 L HN 0.588 nan 8.230 nan 0.000 0.419 85 L N 6.960 128.245 121.223 0.104 0.000 2.482 85 L HA 0.792 5.127 4.340 -0.009 0.000 0.269 85 L C -1.581 175.515 176.870 0.377 0.000 0.967 85 L CA -0.245 54.689 54.840 0.156 0.000 0.851 85 L CB 1.489 43.492 42.059 -0.094 0.000 1.242 85 L HN 0.621 nan 8.230 nan 0.000 0.404 86 F N 1.955 122.105 119.950 0.334 0.000 2.713 86 F HA 0.712 5.235 4.527 -0.007 0.000 0.311 86 F C -1.553 174.343 175.800 0.160 0.000 1.141 86 F CA -1.092 57.091 58.000 0.305 0.000 0.939 86 F CB 1.342 40.508 39.000 0.277 0.000 1.325 86 F HN 0.296 nan 8.300 nan 0.000 0.453 87 K N 1.295 121.595 120.400 -0.167 0.000 2.164 87 K HA 0.533 4.848 4.320 -0.009 0.000 0.258 87 K C -0.545 176.150 176.600 0.158 0.000 0.951 87 K CA -1.084 54.990 56.287 -0.356 0.000 0.844 87 K CB 1.972 34.034 32.500 -0.731 0.000 1.099 87 K HN 0.750 nan 8.250 nan 0.000 0.435 88 S N 1.023 116.816 115.700 0.154 0.000 2.564 88 S HA 0.294 4.758 4.470 -0.009 0.000 0.278 88 S C 0.247 174.913 174.600 0.109 0.000 1.333 88 S CA -0.521 57.833 58.200 0.256 0.000 1.048 88 S CB 0.421 63.727 63.200 0.176 0.000 0.900 88 S HN 0.685 nan 8.310 nan 0.000 0.505 89 G N 0.000 108.855 108.800 0.092 0.000 5.446 89 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 89 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 89 G CA 0.000 45.104 45.100 0.007 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925