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 2pvb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFAGXLKDAD VAAALAACSA ADSFKHKEFF AKVGLASKSL DDVKKAFYVI DATA SEQUENCE DQDKSGFIEE DELKLFLQNF SPSARALTDA ETKAFLADGD KDGDGMIGVD DATA SEQUENCE EFAAMIKA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.754 174.600 0.257 0.000 1.055 1 S CA 0.000 58.309 58.200 0.182 0.000 1.107 1 S CB 0.000 63.256 63.200 0.093 0.000 0.593 2 F N 3.357 123.348 119.950 0.067 0.000 2.651 2 F HA 0.652 5.181 4.527 0.003 0.000 0.329 2 F C -0.075 175.746 175.800 0.036 0.000 1.186 2 F CA 0.075 58.076 58.000 0.001 0.000 1.046 2 F CB 1.254 40.266 39.000 0.020 0.000 1.296 2 F HN 0.898 nan 8.300 nan 0.000 0.497 3 A N 4.156 126.866 122.820 -0.182 0.000 2.565 3 A HA 0.491 4.813 4.320 0.004 0.000 0.237 3 A C 0.898 178.552 177.584 0.117 0.000 1.053 3 A CA 1.187 53.193 52.037 -0.052 0.000 0.755 3 A CB -0.882 18.024 19.000 -0.156 0.000 0.980 3 A HN 2.293 nan 8.150 nan 0.000 0.506 7 K N 0.593 121.054 120.400 0.102 0.000 2.276 7 K HA 0.152 4.474 4.320 0.004 0.000 0.283 7 K C 0.127 176.776 176.600 0.082 0.000 1.044 7 K CA -0.430 55.902 56.287 0.075 0.000 0.944 7 K CB 1.091 33.620 32.500 0.048 0.000 1.012 7 K HN 0.465 nan 8.250 nan 0.000 0.472 8 D N 3.262 123.710 120.400 0.079 0.000 2.133 8 D HA -0.209 4.434 4.640 0.004 0.000 0.195 8 D C 1.542 177.878 176.300 0.061 0.000 0.997 8 D CA 1.766 55.816 54.000 0.082 0.000 0.840 8 D CB -0.137 40.704 40.800 0.068 0.000 0.947 8 D HN 0.687 nan 8.370 nan 0.000 0.452 9 A N 0.873 123.717 122.820 0.040 0.000 1.972 9 A HA -0.176 4.147 4.320 0.004 0.000 0.219 9 A C 1.776 179.364 177.584 0.008 0.000 1.169 9 A CA 1.593 53.644 52.037 0.024 0.000 0.635 9 A CB -0.280 18.730 19.000 0.016 0.000 0.810 9 A HN 0.043 nan 8.150 nan 0.000 0.446 10 D N -0.198 120.203 120.400 0.003 0.000 2.117 10 D HA -0.087 4.556 4.640 0.004 0.000 0.198 10 D C 2.111 178.368 176.300 -0.071 0.000 0.982 10 D CA 1.391 55.368 54.000 -0.037 0.000 0.828 10 D CB -0.440 40.340 40.800 -0.034 0.000 0.967 10 D HN 0.226 nan 8.370 nan 0.000 0.464 11 V N 1.649 121.558 119.914 -0.008 0.000 2.295 11 V HA -0.241 3.882 4.120 0.004 0.000 0.246 11 V C 2.578 178.681 176.094 0.014 0.000 1.049 11 V CA 1.887 64.193 62.300 0.009 0.000 1.024 11 V CB -0.863 31.077 31.823 0.196 0.000 0.648 11 V HN 0.179 nan 8.190 nan 0.000 0.447 12 A N -0.099 122.747 122.820 0.043 0.000 1.933 12 A HA -0.094 4.229 4.320 0.004 0.000 0.218 12 A C 2.401 179.996 177.584 0.017 0.000 1.175 12 A CA 2.063 54.128 52.037 0.047 0.000 0.628 12 A CB -0.715 18.312 19.000 0.045 0.000 0.814 12 A HN 0.577 nan 8.150 nan 0.000 0.444 13 A N -0.190 122.620 122.820 -0.016 0.000 1.898 13 A HA 0.213 4.536 4.320 0.004 0.000 0.216 13 A C 2.486 180.038 177.584 -0.055 0.000 1.181 13 A CA 1.885 53.904 52.037 -0.031 0.000 0.620 13 A CB -0.944 18.030 19.000 -0.043 0.000 0.819 13 A HN 1.016 nan 8.150 nan 0.000 0.442 14 A N -0.220 122.519 122.820 -0.134 0.000 1.902 14 A HA -0.033 4.290 4.320 0.004 0.000 0.217 14 A C 2.158 179.764 177.584 0.036 0.000 1.181 14 A CA 1.476 53.382 52.037 -0.218 0.000 0.623 14 A CB -0.577 17.977 19.000 -0.743 0.000 0.818 14 A HN 0.468 nan 8.150 nan 0.000 0.443 15 L N -0.857 120.427 121.223 0.102 0.000 2.056 15 L HA -0.174 4.169 4.340 0.004 0.000 0.207 15 L C 3.088 180.030 176.870 0.121 0.000 1.078 15 L CA 1.008 55.963 54.840 0.191 0.000 0.749 15 L CB -0.515 41.644 42.059 0.167 0.000 0.901 15 L HN 0.431 nan 8.230 nan 0.000 0.433 16 A N 0.036 122.898 122.820 0.070 0.000 1.933 16 A HA -0.159 4.163 4.320 0.004 0.000 0.218 16 A C 2.470 180.083 177.584 0.049 0.000 1.175 16 A CA 1.648 53.715 52.037 0.050 0.000 0.628 16 A CB -0.647 18.370 19.000 0.030 0.000 0.814 16 A HN 0.401 nan 8.150 nan 0.000 0.444 17 A N -0.742 122.104 122.820 0.044 0.000 2.067 17 A HA -0.064 4.258 4.320 0.004 0.000 0.219 17 A C 1.853 179.475 177.584 0.062 0.000 1.158 17 A CA 1.438 53.494 52.037 0.032 0.000 0.661 17 A CB -1.106 17.894 19.000 -0.000 0.000 0.801 17 A HN 1.236 nan 8.150 nan 0.000 0.452 18 C N -1.087 118.285 119.300 0.120 0.000 2.647 18 C HA 0.465 4.928 4.460 0.004 0.000 0.296 18 C C 2.212 177.270 174.990 0.114 0.000 1.403 18 C CA -0.009 59.100 59.018 0.151 0.000 1.781 18 C CB -1.426 26.492 27.740 0.297 0.000 2.464 18 C HN 0.574 nan 8.230 nan 0.000 0.559 19 S N 1.846 117.593 115.700 0.079 0.000 2.399 19 S HA 0.082 4.554 4.470 0.004 0.000 0.231 19 S C 1.105 175.733 174.600 0.047 0.000 1.022 19 S CA 1.034 59.270 58.200 0.059 0.000 0.983 19 S CB -0.496 62.731 63.200 0.046 0.000 0.803 19 S HN 1.175 nan 8.310 nan 0.000 0.480 20 A N 1.900 124.746 122.820 0.044 0.000 2.401 20 A HA 0.715 5.038 4.320 0.004 0.000 0.259 20 A C 0.581 178.190 177.584 0.042 0.000 1.103 20 A CA -0.181 51.877 52.037 0.035 0.000 0.789 20 A CB -0.152 18.865 19.000 0.028 0.000 1.035 20 A HN 0.879 nan 8.150 nan 0.000 0.491 21 A N 2.756 125.595 122.820 0.032 0.000 2.540 21 A HA 0.409 4.732 4.320 0.004 0.000 0.239 21 A C 0.662 178.269 177.584 0.038 0.000 1.061 21 A CA 0.720 52.776 52.037 0.032 0.000 0.758 21 A CB -0.180 18.833 19.000 0.021 0.000 0.991 21 A HN 1.092 nan 8.150 nan 0.000 0.502 22 D N 0.337 120.768 120.400 0.052 0.000 3.028 22 D HA -0.189 4.454 4.640 0.004 0.000 0.207 22 D C 1.115 177.450 176.300 0.057 0.000 1.100 22 D CA 1.718 55.751 54.000 0.056 0.000 0.995 22 D CB -1.510 39.311 40.800 0.036 0.000 1.108 22 D HN 0.939 nan 8.370 nan 0.000 0.421 23 S N -0.754 114.987 115.700 0.069 0.000 2.548 23 S HA 0.091 4.564 4.470 0.004 0.000 0.215 23 S C 0.518 175.161 174.600 0.073 0.000 0.976 23 S CA -0.549 57.682 58.200 0.051 0.000 0.908 23 S CB 0.034 63.259 63.200 0.042 0.000 0.781 23 S HN 0.246 nan 8.310 nan 0.000 0.519 24 F N 3.305 123.228 119.950 -0.045 0.000 2.529 24 F HA 0.434 4.964 4.527 0.004 0.000 0.365 24 F C 0.074 175.802 175.800 -0.119 0.000 1.102 24 F CA -0.095 57.856 58.000 -0.080 0.000 1.271 24 F CB 0.497 39.437 39.000 -0.099 0.000 1.120 24 F HN -0.026 nan 8.300 nan 0.000 0.579 25 K N 7.001 126.896 120.400 -0.841 0.000 2.604 25 K HA 0.112 4.435 4.320 0.004 0.000 0.247 25 K C 0.669 176.485 176.600 -1.306 0.000 0.956 25 K CA -0.661 55.128 56.287 -0.829 0.000 0.896 25 K CB 0.811 33.030 32.500 -0.469 0.000 1.131 25 K HN 0.745 nan 8.250 nan 0.000 0.440 26 H N 2.336 120.503 119.070 -1.505 0.000 2.353 26 H HA -0.138 4.421 4.556 0.004 0.000 0.298 26 H C 0.684 175.487 175.328 -0.874 0.000 1.103 26 H CA 1.417 56.509 56.048 -1.594 0.000 1.293 26 H CB 0.143 28.797 29.762 -1.848 0.000 1.372 26 H HN 0.380 nan 8.280 nan 0.000 0.501 27 K N 0.682 120.598 120.400 -0.806 0.000 2.148 27 K HA -0.074 4.249 4.320 0.004 0.000 0.204 27 K C 2.332 178.800 176.600 -0.220 0.000 1.050 27 K CA 1.190 57.306 56.287 -0.286 0.000 0.942 27 K CB 0.123 32.459 32.500 -0.273 0.000 0.724 27 K HN 0.478 nan 8.250 nan 0.000 0.446 28 E N 0.117 120.115 120.200 -0.337 0.000 2.072 28 E HA -0.183 4.170 4.350 0.004 0.000 0.191 28 E C 1.804 178.287 176.600 -0.196 0.000 0.985 28 E CA 0.920 57.179 56.400 -0.235 0.000 0.801 28 E CB -0.137 29.419 29.700 -0.240 0.000 0.750 28 E HN 0.218 nan 8.360 nan 0.000 0.452 29 F N 0.807 120.491 119.950 -0.444 0.000 2.095 29 F HA -0.228 4.301 4.527 0.003 0.000 0.298 29 F C 1.860 177.541 175.800 -0.199 0.000 1.104 29 F CA 1.332 59.122 58.000 -0.350 0.000 1.232 29 F CB -0.123 38.613 39.000 -0.441 0.000 0.987 29 F HN -0.087 nan 8.300 nan 0.000 0.475 30 F N 0.480 120.454 119.950 0.040 0.000 2.216 30 F HA -0.098 4.432 4.527 0.005 0.000 0.300 30 F C 2.524 178.261 175.800 -0.105 0.000 1.085 30 F CA 0.890 58.893 58.000 0.005 0.000 1.326 30 F CB -1.605 37.397 39.000 0.004 0.000 1.027 30 F HN 0.074 nan 8.300 nan 0.000 0.497 31 A N -0.293 122.556 122.820 0.048 0.000 1.855 31 A HA -0.202 4.121 4.320 0.004 0.000 0.215 31 A C 2.213 179.745 177.584 -0.087 0.000 1.191 31 A CA 1.816 53.838 52.037 -0.025 0.000 0.613 31 A CB -0.638 18.334 19.000 -0.047 0.000 0.829 31 A HN 0.198 nan 8.150 nan 0.000 0.442 32 K N -0.318 119.982 120.400 -0.166 0.000 2.097 32 K HA -0.040 4.283 4.320 0.004 0.000 0.206 32 K C 1.652 178.108 176.600 -0.240 0.000 1.049 32 K CA 1.583 57.748 56.287 -0.203 0.000 0.933 32 K CB -0.722 31.632 32.500 -0.244 0.000 0.717 32 K HN 0.155 nan 8.250 nan 0.000 0.442 33 V N -0.765 118.931 119.914 -0.365 0.000 2.809 33 V HA 0.030 4.152 4.120 0.004 0.000 0.256 33 V C 1.214 177.253 176.094 -0.092 0.000 1.080 33 V CA 1.759 63.865 62.300 -0.323 0.000 1.102 33 V CB -0.209 31.216 31.823 -0.663 0.000 0.705 33 V HN 0.689 nan 8.190 nan 0.000 0.475 34 G N -1.161 107.609 108.800 -0.051 0.000 2.179 34 G HA2 -0.233 3.730 3.960 0.004 0.000 0.220 34 G HA3 -0.233 3.730 3.960 0.004 0.000 0.220 34 G C 0.594 175.522 174.900 0.047 0.000 0.990 34 G CA 0.371 45.476 45.100 0.008 0.000 0.646 34 G HN 0.379 nan 8.290 nan 0.000 0.517 35 L N 1.381 122.651 121.223 0.078 0.000 2.093 35 L HA 0.450 4.793 4.340 0.004 0.000 0.208 35 L C 3.015 179.895 176.870 0.016 0.000 1.085 35 L CA 2.967 57.861 54.840 0.089 0.000 0.755 35 L CB -0.820 41.330 42.059 0.152 0.000 0.904 35 L HN 0.656 nan 8.230 nan 0.000 0.435 36 A N -1.419 121.409 122.820 0.013 0.000 2.070 36 A HA -0.148 4.175 4.320 0.004 0.000 0.220 36 A C 2.209 179.785 177.584 -0.013 0.000 1.159 36 A CA 1.613 53.637 52.037 -0.022 0.000 0.656 36 A CB -0.671 18.326 19.000 -0.006 0.000 0.800 36 A HN 0.580 nan 8.150 nan 0.000 0.453 37 S N -1.413 114.290 115.700 0.005 0.000 2.557 37 S HA 0.232 4.704 4.470 0.004 0.000 0.223 37 S C 0.537 175.150 174.600 0.022 0.000 0.969 37 S CA -0.506 57.699 58.200 0.008 0.000 0.927 37 S CB 0.180 63.385 63.200 0.008 0.000 0.806 37 S HN 0.268 nan 8.310 nan 0.000 0.489 38 K N 3.260 123.680 120.400 0.033 0.000 2.202 38 K HA 0.286 4.609 4.320 0.004 0.000 0.264 38 K C 0.691 177.315 176.600 0.041 0.000 1.010 38 K CA 0.074 56.392 56.287 0.052 0.000 0.940 38 K CB 1.150 33.701 32.500 0.086 0.000 0.983 38 K HN 0.518 nan 8.250 nan 0.000 0.475 39 S N 1.028 116.757 115.700 0.049 0.000 2.576 39 S HA -0.046 4.427 4.470 0.004 0.000 0.272 39 S C 1.380 176.010 174.600 0.051 0.000 1.352 39 S CA -0.528 57.698 58.200 0.043 0.000 1.021 39 S CB 0.406 63.633 63.200 0.046 0.000 0.887 39 S HN 0.551 nan 8.310 nan 0.000 0.542 40 L N 1.095 122.342 121.223 0.041 0.000 2.042 40 L HA -0.084 4.259 4.340 0.004 0.000 0.210 40 L C 2.113 179.029 176.870 0.077 0.000 1.076 40 L CA 2.572 57.441 54.840 0.048 0.000 0.749 40 L CB -1.318 40.759 42.059 0.031 0.000 0.893 40 L HN 0.998 nan 8.230 nan 0.000 0.432 41 D N -0.828 119.616 120.400 0.073 0.000 2.116 41 D HA -0.242 4.401 4.640 0.004 0.000 0.193 41 D C 1.683 178.057 176.300 0.124 0.000 0.998 41 D CA 1.802 55.856 54.000 0.090 0.000 0.836 41 D CB -0.111 40.731 40.800 0.069 0.000 0.951 41 D HN 0.443 nan 8.370 nan 0.000 0.449 42 D N -0.670 119.803 120.400 0.121 0.000 2.178 42 D HA -0.080 4.563 4.640 0.004 0.000 0.202 42 D C 2.273 178.700 176.300 0.212 0.000 0.974 42 D CA 0.429 54.522 54.000 0.155 0.000 0.841 42 D CB -0.194 40.687 40.800 0.134 0.000 0.953 42 D HN 0.176 nan 8.370 nan 0.000 0.478 43 V N 1.123 121.150 119.914 0.188 0.000 2.343 43 V HA -0.232 3.891 4.120 0.004 0.000 0.247 43 V C 2.283 178.591 176.094 0.356 0.000 1.051 43 V CA 1.482 63.932 62.300 0.249 0.000 1.036 43 V CB -0.320 31.575 31.823 0.121 0.000 0.654 43 V HN 0.179 nan 8.190 nan 0.000 0.451 44 K N 0.125 120.682 120.400 0.261 0.000 2.063 44 K HA -0.215 4.108 4.320 0.004 0.000 0.208 44 K C 2.216 179.036 176.600 0.367 0.000 1.048 44 K CA 1.559 58.009 56.287 0.270 0.000 0.928 44 K CB -0.248 32.395 32.500 0.238 0.000 0.713 44 K HN 0.441 nan 8.250 nan 0.000 0.442 45 K N 0.514 121.110 120.400 0.325 0.000 2.063 45 K HA -0.144 4.179 4.320 0.004 0.000 0.208 45 K C 2.225 179.017 176.600 0.319 0.000 1.048 45 K CA 1.369 57.844 56.287 0.313 0.000 0.928 45 K CB -0.196 32.431 32.500 0.212 0.000 0.713 45 K HN 0.145 nan 8.250 nan 0.000 0.442 46 A N 1.169 124.225 122.820 0.394 0.000 1.933 46 A HA -0.180 4.143 4.320 0.004 0.000 0.218 46 A C 1.990 179.705 177.584 0.219 0.000 1.175 46 A CA 1.150 53.495 52.037 0.513 0.000 0.628 46 A CB -0.706 18.695 19.000 0.670 0.000 0.814 46 A HN 0.378 nan 8.150 nan 0.000 0.444 47 F N -0.222 119.597 119.950 -0.219 0.000 2.091 47 F HA -0.258 4.272 4.527 0.005 0.000 0.299 47 F C 2.035 177.522 175.800 -0.522 0.000 1.103 47 F CA 1.985 59.448 58.000 -0.895 0.000 1.228 47 F CB -0.533 37.898 39.000 -0.948 0.000 0.984 47 F HN 0.313 nan 8.300 nan 0.000 0.477 48 Y N -0.402 119.811 120.300 -0.144 0.000 2.352 48 Y HA -0.132 4.420 4.550 0.004 0.000 0.292 48 Y C 2.444 178.208 175.900 -0.228 0.000 1.136 48 Y CA 1.236 59.210 58.100 -0.211 0.000 1.227 48 Y CB -1.050 37.412 38.460 0.004 0.000 0.991 48 Y HN -0.053 nan 8.280 nan 0.000 0.545 49 V N 0.015 119.908 119.914 -0.036 0.000 2.307 49 V HA -0.282 3.840 4.120 0.004 0.000 0.245 49 V C 2.104 178.127 176.094 -0.118 0.000 1.045 49 V CA 1.798 64.054 62.300 -0.073 0.000 1.024 49 V CB -0.533 31.241 31.823 -0.082 0.000 0.651 49 V HN 0.368 nan 8.190 nan 0.000 0.449 50 I N 0.231 120.711 120.570 -0.150 0.000 2.676 50 I HA -0.103 4.070 4.170 0.004 0.000 0.259 50 I C 1.107 177.080 176.117 -0.240 0.000 1.194 50 I CA 0.774 62.000 61.300 -0.125 0.000 1.473 50 I CB -0.198 37.808 38.000 0.010 0.000 1.096 50 I HN 0.284 nan 8.210 nan 0.000 0.443 51 D N 1.493 121.624 120.400 -0.449 0.000 2.541 51 D HA -0.040 4.603 4.640 0.004 0.000 0.231 51 D C 1.301 177.495 176.300 -0.176 0.000 1.163 51 D CA 0.337 54.114 54.000 -0.371 0.000 1.077 51 D CB 0.344 40.795 40.800 -0.581 0.000 1.110 51 D HN 0.273 nan 8.370 nan 0.000 0.499 52 Q N 1.121 120.851 119.800 -0.117 0.000 2.167 52 Q HA -0.130 4.213 4.340 0.004 0.000 0.202 52 Q C 0.912 176.881 176.000 -0.051 0.000 0.970 52 Q CA 1.311 57.069 55.803 -0.075 0.000 0.855 52 Q CB 0.156 28.860 28.738 -0.056 0.000 0.911 52 Q HN 0.568 nan 8.270 nan 0.000 0.438 53 D N -0.535 119.841 120.400 -0.039 0.000 2.339 53 D HA -0.057 4.585 4.640 0.004 0.000 0.217 53 D C -0.119 176.178 176.300 -0.005 0.000 1.050 53 D CA 0.113 54.102 54.000 -0.017 0.000 0.856 53 D CB 0.228 41.025 40.800 -0.005 0.000 0.922 53 D HN -0.148 nan 8.370 nan 0.000 0.518 54 K N -0.060 120.333 120.400 -0.012 0.000 3.129 54 K HA -0.168 4.155 4.320 0.004 0.000 0.273 54 K C 1.009 177.636 176.600 0.045 0.000 1.123 54 K CA 0.966 57.261 56.287 0.015 0.000 0.800 54 K CB -2.996 29.509 32.500 0.008 0.000 1.238 54 K HN 0.479 nan 8.250 nan 0.000 0.492 55 S N -1.527 114.210 115.700 0.061 0.000 2.527 55 S HA 0.238 4.711 4.470 0.004 0.000 0.222 55 S C 1.520 176.221 174.600 0.169 0.000 0.985 55 S CA 1.005 59.277 58.200 0.121 0.000 0.921 55 S CB 0.535 63.826 63.200 0.152 0.000 0.772 55 S HN 1.051 nan 8.310 nan 0.000 0.529 56 G N 0.001 108.864 108.800 0.105 0.000 2.195 56 G HA2 -0.195 3.768 3.960 0.004 0.000 0.246 56 G HA3 -0.195 3.768 3.960 0.004 0.000 0.246 56 G C -0.128 174.645 174.900 -0.212 0.000 0.984 56 G CA 0.151 45.255 45.100 0.007 0.000 0.633 56 G HN 0.519 nan 8.290 nan 0.000 0.525 57 F N -0.221 119.820 119.950 0.150 0.000 2.599 57 F HA 0.676 5.205 4.527 0.004 0.000 0.311 57 F C 0.382 176.178 175.800 -0.008 0.000 1.076 57 F CA -1.207 56.895 58.000 0.170 0.000 0.937 57 F CB 1.508 40.566 39.000 0.096 0.000 1.282 57 F HN -0.069 nan 8.300 nan 0.000 0.460 58 I N 2.471 123.151 120.570 0.184 0.000 2.308 58 I HA 0.210 4.383 4.170 0.004 0.000 0.293 58 I C -0.253 175.897 176.117 0.055 0.000 1.078 58 I CA -0.243 61.060 61.300 0.006 0.000 1.292 58 I CB 0.493 38.459 38.000 -0.056 0.000 1.423 58 I HN 0.561 nan 8.210 nan 0.000 0.493 59 E N 4.146 124.359 120.200 0.022 0.000 2.351 59 E HA 0.139 4.492 4.350 0.004 0.000 0.255 59 E C 0.815 177.388 176.600 -0.044 0.000 1.188 59 E CA -0.398 55.998 56.400 -0.007 0.000 0.940 59 E CB 0.682 30.378 29.700 -0.007 0.000 1.094 59 E HN 0.435 nan 8.360 nan 0.000 0.474 60 E N 0.639 120.810 120.200 -0.048 0.000 2.118 60 E HA -0.221 4.131 4.350 0.004 0.000 0.195 60 E C 1.286 177.857 176.600 -0.048 0.000 0.992 60 E CA 1.379 57.744 56.400 -0.058 0.000 0.804 60 E CB -0.006 29.669 29.700 -0.042 0.000 0.741 60 E HN 0.540 nan 8.360 nan 0.000 0.458 61 D N 0.796 121.177 120.400 -0.032 0.000 2.178 61 D HA -0.199 4.444 4.640 0.004 0.000 0.201 61 D C 1.363 177.651 176.300 -0.019 0.000 0.980 61 D CA 1.091 55.077 54.000 -0.023 0.000 0.842 61 D CB -0.436 40.354 40.800 -0.017 0.000 0.948 61 D HN 0.250 nan 8.370 nan 0.000 0.472 62 E N -0.070 120.115 120.200 -0.024 0.000 2.216 62 E HA 0.037 4.390 4.350 0.004 0.000 0.192 62 E C 2.320 178.927 176.600 0.011 0.000 0.988 62 E CA 0.160 56.554 56.400 -0.011 0.000 0.834 62 E CB 0.013 29.694 29.700 -0.032 0.000 0.772 62 E HN 0.315 nan 8.360 nan 0.000 0.479 63 L N 1.077 122.261 121.223 -0.065 0.000 2.056 63 L HA -0.161 4.181 4.340 0.004 0.000 0.207 63 L C 2.622 179.482 176.870 -0.018 0.000 1.078 63 L CA 1.123 55.879 54.840 -0.141 0.000 0.749 63 L CB -0.368 41.483 42.059 -0.347 0.000 0.901 63 L HN 0.039 nan 8.230 nan 0.000 0.433 64 K N 0.881 121.267 120.400 -0.024 0.000 2.103 64 K HA -0.154 4.169 4.320 0.004 0.000 0.207 64 K C 1.581 178.181 176.600 0.001 0.000 1.048 64 K CA 1.288 57.566 56.287 -0.015 0.000 0.930 64 K CB 0.006 32.496 32.500 -0.016 0.000 0.716 64 K HN 0.304 nan 8.250 nan 0.000 0.444 65 L N 1.264 122.503 121.223 0.027 0.000 2.791 65 L HA 0.093 4.435 4.340 0.004 0.000 0.239 65 L C 1.280 178.201 176.870 0.084 0.000 1.203 65 L CA -0.510 54.350 54.840 0.033 0.000 1.002 65 L CB -0.170 41.897 42.059 0.013 0.000 1.295 65 L HN 0.136 nan 8.230 nan 0.000 0.504 66 F N 1.390 121.319 119.950 -0.036 0.000 2.087 66 F HA -0.281 4.249 4.527 0.005 0.000 0.299 66 F C 1.915 177.793 175.800 0.130 0.000 1.100 66 F CA 1.836 59.867 58.000 0.052 0.000 1.226 66 F CB -0.031 39.007 39.000 0.063 0.000 0.983 66 F HN 0.047 nan 8.300 nan 0.000 0.479 67 L N -0.079 121.137 121.223 -0.011 0.000 2.275 67 L HA -0.200 4.143 4.340 0.004 0.000 0.215 67 L C 2.344 179.273 176.870 0.098 0.000 1.119 67 L CA 0.980 55.799 54.840 -0.035 0.000 0.790 67 L CB -0.832 41.184 42.059 -0.072 0.000 0.919 67 L HN 0.281 nan 8.230 nan 0.000 0.443 68 Q N -0.036 119.789 119.800 0.040 0.000 2.291 68 Q HA -0.135 4.208 4.340 0.004 0.000 0.206 68 Q C 1.620 177.627 176.000 0.011 0.000 0.976 68 Q CA 0.800 56.623 55.803 0.034 0.000 0.875 68 Q CB -0.122 28.623 28.738 0.011 0.000 0.927 68 Q HN 0.607 nan 8.270 nan 0.000 0.450 69 N N -0.268 118.405 118.700 -0.045 0.000 2.453 69 N HA -0.082 4.661 4.740 0.004 0.000 0.183 69 N C 0.960 176.325 175.510 -0.241 0.000 1.041 69 N CA 1.007 53.952 53.050 -0.174 0.000 0.900 69 N CB 0.075 38.404 38.487 -0.264 0.000 0.961 69 N HN 0.254 nan 8.380 nan 0.000 0.443 70 F N -0.391 119.622 119.950 0.105 0.000 2.559 70 F HA 0.230 4.759 4.527 0.003 0.000 0.286 70 F C 1.012 176.885 175.800 0.122 0.000 1.108 70 F CA -0.056 58.052 58.000 0.180 0.000 1.436 70 F CB 0.419 39.522 39.000 0.172 0.000 1.130 70 F HN -0.262 nan 8.300 nan 0.000 0.584 71 S N -0.579 115.254 115.700 0.220 0.000 2.603 71 S HA 0.344 4.816 4.470 0.004 0.000 0.274 71 S C -2.396 172.252 174.600 0.080 0.000 1.168 71 S CA -1.187 57.092 58.200 0.132 0.000 0.963 71 S CB 1.433 64.714 63.200 0.134 0.000 1.078 71 S HN -0.252 nan 8.310 nan 0.000 0.477 72 P HA -0.061 nan 4.420 nan 0.000 0.220 72 P C 1.150 178.467 177.300 0.028 0.000 1.148 72 P CA 1.045 64.161 63.100 0.027 0.000 0.803 72 P CB 0.047 31.755 31.700 0.013 0.000 0.782 73 S N -2.026 113.695 115.700 0.036 0.000 2.593 73 S HA 0.337 4.810 4.470 0.004 0.000 0.217 73 S C 1.034 175.656 174.600 0.036 0.000 0.966 73 S CA -0.271 57.948 58.200 0.031 0.000 0.914 73 S CB -0.794 62.424 63.200 0.030 0.000 0.776 73 S HN 0.087 nan 8.310 nan 0.000 0.523 74 A N 2.906 125.755 122.820 0.049 0.000 2.448 74 A HA 0.429 4.751 4.320 0.004 0.000 0.239 74 A C 0.809 178.406 177.584 0.023 0.000 1.080 74 A CA -0.745 51.320 52.037 0.048 0.000 0.779 74 A CB 0.037 19.079 19.000 0.070 0.000 1.026 74 A HN 0.748 nan 8.150 nan 0.000 0.499 75 R N 1.038 121.546 120.500 0.013 0.000 2.738 75 R HA 0.505 4.847 4.340 0.004 0.000 0.268 75 R C 0.244 176.529 176.300 -0.025 0.000 1.062 75 R CA 0.059 56.157 56.100 -0.003 0.000 1.158 75 R CB 0.320 30.618 30.300 -0.003 0.000 1.046 75 R HN 0.762 nan 8.270 nan 0.000 0.493 76 A N 3.355 126.161 122.820 -0.023 0.000 2.445 76 A HA 0.222 4.544 4.320 0.004 0.000 0.242 76 A C 0.426 177.971 177.584 -0.066 0.000 1.075 76 A CA -0.622 51.393 52.037 -0.036 0.000 0.777 76 A CB 0.158 19.146 19.000 -0.021 0.000 1.013 76 A HN 0.660 nan 8.150 nan 0.000 0.493 77 L N 1.640 122.802 121.223 -0.102 0.000 2.461 77 L HA 0.200 4.543 4.340 0.004 0.000 0.272 77 L C 1.485 178.328 176.870 -0.045 0.000 1.197 77 L CA -0.241 54.524 54.840 -0.124 0.000 0.836 77 L CB 0.380 42.332 42.059 -0.179 0.000 1.105 77 L HN 0.970 nan 8.230 nan 0.000 0.477 78 T N -2.420 112.123 114.554 -0.018 0.000 2.802 78 T HA 0.010 4.363 4.350 0.004 0.000 0.305 78 T C 0.793 175.499 174.700 0.010 0.000 1.053 78 T CA -0.719 61.383 62.100 0.003 0.000 1.058 78 T CB 0.815 69.693 68.868 0.017 0.000 0.988 78 T HN 0.519 nan 8.240 nan 0.000 0.539 79 D N 1.027 121.434 120.400 0.011 0.000 2.149 79 D HA -0.075 4.568 4.640 0.004 0.000 0.198 79 D C 2.324 178.640 176.300 0.028 0.000 0.990 79 D CA 1.688 55.697 54.000 0.014 0.000 0.839 79 D CB -0.793 40.013 40.800 0.010 0.000 0.948 79 D HN 0.751 nan 8.370 nan 0.000 0.460 80 A N 0.974 123.813 122.820 0.033 0.000 1.877 80 A HA -0.213 4.110 4.320 0.004 0.000 0.216 80 A C 2.107 179.734 177.584 0.071 0.000 1.186 80 A CA 1.564 53.628 52.037 0.045 0.000 0.620 80 A CB -0.567 18.456 19.000 0.039 0.000 0.822 80 A HN 0.199 nan 8.150 nan 0.000 0.443 81 E N -0.867 119.383 120.200 0.084 0.000 2.077 81 E HA -0.130 4.223 4.350 0.004 0.000 0.193 81 E C 2.108 178.807 176.600 0.165 0.000 0.989 81 E CA 1.618 58.104 56.400 0.144 0.000 0.800 81 E CB -0.302 29.483 29.700 0.142 0.000 0.746 81 E HN 0.611 nan 8.360 nan 0.000 0.452 82 T N 1.149 115.761 114.554 0.096 0.000 2.708 82 T HA -0.121 4.232 4.350 0.004 0.000 0.266 82 T C 1.694 176.443 174.700 0.081 0.000 1.037 82 T CA 1.003 63.152 62.100 0.081 0.000 1.146 82 T CB -0.021 68.858 68.868 0.019 0.000 0.865 82 T HN -0.039 nan 8.240 nan 0.000 0.435 83 K N 1.298 121.736 120.400 0.062 0.000 2.217 83 K HA 0.223 4.546 4.320 0.004 0.000 0.202 83 K C 2.471 179.118 176.600 0.078 0.000 1.051 83 K CA 0.922 57.239 56.287 0.051 0.000 0.952 83 K CB -0.696 31.825 32.500 0.035 0.000 0.736 83 K HN 0.362 nan 8.250 nan 0.000 0.453 84 A N 0.982 123.868 122.820 0.111 0.000 1.898 84 A HA -0.154 4.169 4.320 0.004 0.000 0.216 84 A C 2.028 179.714 177.584 0.169 0.000 1.181 84 A CA 0.958 53.075 52.037 0.134 0.000 0.620 84 A CB -0.593 18.492 19.000 0.142 0.000 0.819 84 A HN 0.226 nan 8.150 nan 0.000 0.442 85 F N 0.481 120.389 119.950 -0.070 0.000 2.095 85 F HA -0.158 4.371 4.527 0.004 0.000 0.298 85 F C 1.937 177.590 175.800 -0.245 0.000 1.104 85 F CA 1.558 59.328 58.000 -0.383 0.000 1.232 85 F CB -0.922 37.910 39.000 -0.280 0.000 0.987 85 F HN 0.222 nan 8.300 nan 0.000 0.475 86 L N 0.899 122.153 121.223 0.052 0.000 2.012 86 L HA -0.087 4.256 4.340 0.004 0.000 0.210 86 L C 2.474 179.365 176.870 0.036 0.000 1.073 86 L CA 2.401 57.232 54.840 -0.015 0.000 0.748 86 L CB -1.432 40.611 42.059 -0.026 0.000 0.891 86 L HN 0.123 nan 8.230 nan 0.000 0.431 87 A N -1.059 121.795 122.820 0.057 0.000 1.933 87 A HA -0.270 4.053 4.320 0.004 0.000 0.218 87 A C 2.079 179.711 177.584 0.080 0.000 1.175 87 A CA 1.862 53.935 52.037 0.059 0.000 0.628 87 A CB -0.981 18.054 19.000 0.059 0.000 0.814 87 A HN 0.603 nan 8.150 nan 0.000 0.444 88 D N -0.932 119.537 120.400 0.114 0.000 2.144 88 D HA -0.009 4.634 4.640 0.004 0.000 0.200 88 D C 1.858 178.243 176.300 0.141 0.000 0.978 88 D CA 1.537 55.629 54.000 0.153 0.000 0.833 88 D CB -0.263 40.712 40.800 0.291 0.000 0.961 88 D HN 0.318 nan 8.370 nan 0.000 0.470 89 G N -1.004 107.874 108.800 0.130 0.000 2.662 89 G HA2 -0.081 3.881 3.960 0.004 0.000 0.212 89 G HA3 -0.081 3.881 3.960 0.004 0.000 0.212 89 G C 0.515 175.473 174.900 0.097 0.000 1.141 89 G CA 0.001 45.181 45.100 0.133 0.000 0.797 89 G HN 0.171 nan 8.290 nan 0.000 0.531 90 D N 0.627 121.071 120.400 0.073 0.000 2.619 90 D HA 0.176 4.819 4.640 0.004 0.000 0.224 90 D C 1.458 177.789 176.300 0.052 0.000 1.133 90 D CA -0.241 53.795 54.000 0.060 0.000 1.017 90 D CB 0.232 41.055 40.800 0.038 0.000 1.077 90 D HN -0.087 nan 8.370 nan 0.000 0.503 91 K N 0.960 121.394 120.400 0.056 0.000 2.439 91 K HA -0.047 4.276 4.320 0.004 0.000 0.197 91 K C 0.726 177.348 176.600 0.037 0.000 1.041 91 K CA 0.487 56.801 56.287 0.044 0.000 0.970 91 K CB 0.209 32.735 32.500 0.043 0.000 0.773 91 K HN 0.486 nan 8.250 nan 0.000 0.479 92 D N -1.405 119.020 120.400 0.041 0.000 2.369 92 D HA 0.075 4.718 4.640 0.004 0.000 0.211 92 D C 1.033 177.347 176.300 0.024 0.000 1.077 92 D CA 0.512 54.533 54.000 0.035 0.000 0.842 92 D CB 0.143 40.970 40.800 0.045 0.000 0.947 92 D HN 0.101 nan 8.370 nan 0.000 0.509 93 G N 1.823 110.636 108.800 0.021 0.000 2.148 93 G HA2 -0.320 3.642 3.960 0.004 0.000 0.254 93 G HA3 -0.320 3.642 3.960 0.004 0.000 0.254 93 G C 0.569 175.464 174.900 -0.009 0.000 0.981 93 G CA 0.542 45.647 45.100 0.008 0.000 0.670 93 G HN 0.548 nan 8.290 nan 0.000 0.528 94 D N -0.150 120.239 120.400 -0.019 0.000 2.349 94 D HA 0.355 4.998 4.640 0.004 0.000 0.224 94 D C 1.803 178.053 176.300 -0.084 0.000 1.029 94 D CA 0.616 54.581 54.000 -0.060 0.000 0.879 94 D CB -0.629 40.114 40.800 -0.096 0.000 0.906 94 D HN 1.588 nan 8.370 nan 0.000 0.528 95 G N 0.290 109.059 108.800 -0.051 0.000 2.159 95 G HA2 -0.256 3.707 3.960 0.004 0.000 0.256 95 G HA3 -0.256 3.707 3.960 0.004 0.000 0.256 95 G C 0.241 175.106 174.900 -0.058 0.000 0.977 95 G CA 0.645 45.714 45.100 -0.052 0.000 0.652 95 G HN 0.640 nan 8.290 nan 0.000 0.531 96 M N -1.839 117.732 119.600 -0.048 0.000 2.843 96 M HA 0.820 5.303 4.480 0.004 0.000 0.273 96 M C -1.431 174.936 176.300 0.112 0.000 1.286 96 M CA -1.343 53.957 55.300 0.001 0.000 0.807 96 M CB 1.588 34.147 32.600 -0.068 0.000 1.684 96 M HN -0.122 nan 8.290 nan 0.000 0.458 97 I N 1.744 122.439 120.570 0.208 0.000 2.382 97 I HA 0.586 4.759 4.170 0.004 0.000 0.286 97 I C 0.431 176.796 176.117 0.414 0.000 1.002 97 I CA -0.111 61.346 61.300 0.263 0.000 1.135 97 I CB 0.856 38.987 38.000 0.218 0.000 1.288 97 I HN 0.943 nan 8.210 nan 0.000 0.448 98 G N 3.905 112.868 108.800 0.271 0.000 2.535 98 G HA2 0.396 4.359 3.960 0.004 0.000 0.303 98 G HA3 0.396 4.359 3.960 0.004 0.000 0.303 98 G C 0.842 175.410 174.900 -0.554 0.000 1.237 98 G CA -0.427 44.640 45.100 -0.056 0.000 0.986 98 G HN 0.396 nan 8.290 nan 0.000 0.494 99 V N -0.229 118.962 119.914 -1.206 0.000 2.343 99 V HA -0.119 4.004 4.120 0.004 0.000 0.247 99 V C 2.251 178.030 176.094 -0.524 0.000 1.051 99 V CA 2.752 64.136 62.300 -1.527 0.000 1.036 99 V CB -0.466 30.578 31.823 -1.299 0.000 0.654 99 V HN 0.650 nan 8.190 nan 0.000 0.451 100 D N -0.349 119.872 120.400 -0.297 0.000 2.144 100 D HA -0.147 4.496 4.640 0.004 0.000 0.200 100 D C 2.178 178.447 176.300 -0.051 0.000 0.978 100 D CA 1.465 55.392 54.000 -0.123 0.000 0.833 100 D CB -0.155 40.598 40.800 -0.078 0.000 0.961 100 D HN 0.631 nan 8.370 nan 0.000 0.470 101 E N -0.334 119.850 120.200 -0.027 0.000 2.110 101 E HA -0.146 4.207 4.350 0.004 0.000 0.193 101 E C 1.839 178.503 176.600 0.107 0.000 0.988 101 E CA 0.394 56.824 56.400 0.050 0.000 0.804 101 E CB -0.154 29.599 29.700 0.089 0.000 0.745 101 E HN 0.223 nan 8.360 nan 0.000 0.458 102 F N 1.407 121.328 119.950 -0.048 0.000 2.102 102 F HA -0.183 4.347 4.527 0.004 0.000 0.298 102 F C 2.207 177.975 175.800 -0.054 0.000 1.105 102 F CA 1.520 59.538 58.000 0.030 0.000 1.239 102 F CB -0.310 38.776 39.000 0.143 0.000 0.991 102 F HN -0.048 nan 8.300 nan 0.000 0.474 103 A N 0.353 123.206 122.820 0.054 0.000 1.933 103 A HA -0.071 4.251 4.320 0.004 0.000 0.218 103 A C 2.379 179.894 177.584 -0.116 0.000 1.175 103 A CA 1.714 53.712 52.037 -0.066 0.000 0.628 103 A CB -1.563 17.437 19.000 0.000 0.000 0.814 103 A HN 0.514 nan 8.150 nan 0.000 0.444 104 A N 0.334 123.118 122.820 -0.061 0.000 1.933 104 A HA -0.151 4.172 4.320 0.004 0.000 0.218 104 A C 2.246 179.797 177.584 -0.054 0.000 1.175 104 A CA 1.872 53.884 52.037 -0.042 0.000 0.628 104 A CB -0.646 18.350 19.000 -0.008 0.000 0.814 104 A HN 0.648 nan 8.150 nan 0.000 0.444 105 M N -1.133 118.426 119.600 -0.068 0.000 2.229 105 M HA 0.024 4.506 4.480 0.004 0.000 0.264 105 M C 1.939 178.162 176.300 -0.130 0.000 1.063 105 M CA 1.509 56.795 55.300 -0.022 0.000 1.114 105 M CB -0.777 31.895 32.600 0.120 0.000 1.387 105 M HN 0.313 nan 8.290 nan 0.000 0.420 106 I N 0.263 120.624 120.570 -0.348 0.000 2.585 106 I HA -0.104 4.068 4.170 0.004 0.000 0.254 106 I C 1.785 177.782 176.117 -0.200 0.000 1.129 106 I CA 0.741 61.779 61.300 -0.435 0.000 1.455 106 I CB -0.094 37.447 38.000 -0.764 0.000 1.111 106 I HN 0.165 nan 8.210 nan 0.000 0.433 107 K N 1.430 121.740 120.400 -0.150 0.000 2.410 107 K HA 0.358 4.681 4.320 0.004 0.000 0.200 107 K C 0.601 177.169 176.600 -0.052 0.000 1.023 107 K CA -0.092 56.146 56.287 -0.082 0.000 1.149 107 K CB -0.104 32.356 32.500 -0.066 0.000 0.859 107 K HN 0.138 nan 8.250 nan 0.000 0.514 108 A N 0.000 122.790 122.820 -0.050 0.000 2.254 108 A HA 0.000 4.323 4.320 0.004 0.000 0.244 108 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 108 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486