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 1pal_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 0.000 174.514 174.600 -0.143 0.000 1.055 1 S CA 0.000 58.115 58.200 -0.141 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 F N 3.063 122.991 119.950 -0.036 0.000 2.236 2 F HA 0.528 5.057 4.527 0.004 0.000 0.302 2 F C 1.630 177.428 175.800 -0.003 0.000 1.073 2 F CA 0.922 58.900 58.000 -0.036 0.000 1.336 2 F CB -0.611 38.343 39.000 -0.078 0.000 1.040 2 F HN 0.431 nan 8.300 nan 0.000 0.507 3 A N 0.191 122.769 122.820 -0.403 0.000 2.676 3 A HA 0.638 4.960 4.320 0.004 0.000 0.297 3 A C 1.008 178.530 177.584 -0.102 0.000 1.132 3 A CA 0.045 52.010 52.037 -0.121 0.000 0.972 3 A CB -0.976 18.032 19.000 0.013 0.000 1.197 3 A HN 1.029 nan 8.150 nan 0.000 0.524 7 K N 0.903 121.287 120.400 -0.026 0.000 2.368 7 K HA 0.038 4.360 4.320 0.004 0.000 0.282 7 K C 0.388 176.987 176.600 -0.001 0.000 1.035 7 K CA -0.333 55.946 56.287 -0.014 0.000 0.973 7 K CB 1.322 33.814 32.500 -0.012 0.000 0.957 7 K HN 0.575 nan 8.250 nan 0.000 0.474 8 D N 3.118 123.522 120.400 0.007 0.000 2.172 8 D HA -0.236 4.406 4.640 0.004 0.000 0.196 8 D C 1.604 177.919 176.300 0.025 0.000 0.999 8 D CA 2.025 56.039 54.000 0.024 0.000 0.856 8 D CB 0.228 41.043 40.800 0.024 0.000 0.934 8 D HN 0.645 nan 8.370 nan 0.000 0.453 9 A N -0.149 122.679 122.820 0.012 0.000 1.929 9 A HA -0.110 4.213 4.320 0.004 0.000 0.216 9 A C 1.955 179.536 177.584 -0.004 0.000 1.176 9 A CA 1.659 53.700 52.037 0.006 0.000 0.628 9 A CB -0.344 18.657 19.000 0.002 0.000 0.816 9 A HN 0.172 nan 8.150 nan 0.000 0.444 10 D N -0.545 119.847 120.400 -0.014 0.000 2.162 10 D HA -0.031 4.612 4.640 0.004 0.000 0.203 10 D C 2.063 178.329 176.300 -0.056 0.000 0.967 10 D CA 1.039 55.014 54.000 -0.041 0.000 0.840 10 D CB -0.234 40.539 40.800 -0.045 0.000 0.972 10 D HN 0.166 nan 8.370 nan 0.000 0.482 11 V N 1.343 121.247 119.914 -0.017 0.000 2.343 11 V HA -0.233 3.889 4.120 0.004 0.000 0.247 11 V C 2.468 178.587 176.094 0.042 0.000 1.051 11 V CA 1.848 64.160 62.300 0.019 0.000 1.036 11 V CB -0.750 31.144 31.823 0.119 0.000 0.654 11 V HN 0.178 nan 8.190 nan 0.000 0.451 12 A N -0.064 122.781 122.820 0.041 0.000 1.873 12 A HA -0.060 4.263 4.320 0.004 0.000 0.215 12 A C 2.428 180.033 177.584 0.035 0.000 1.186 12 A CA 1.964 54.029 52.037 0.047 0.000 0.616 12 A CB -0.787 18.235 19.000 0.036 0.000 0.823 12 A HN 0.554 nan 8.150 nan 0.000 0.442 13 A N -0.200 122.627 122.820 0.012 0.000 1.902 13 A HA 0.186 4.508 4.320 0.004 0.000 0.217 13 A C 2.432 180.020 177.584 0.006 0.000 1.181 13 A CA 2.006 54.045 52.037 0.004 0.000 0.623 13 A CB -0.897 18.094 19.000 -0.015 0.000 0.818 13 A HN 1.064 nan 8.150 nan 0.000 0.443 14 A N -1.307 121.498 122.820 -0.024 0.000 2.066 14 A HA 0.179 4.501 4.320 0.004 0.000 0.218 14 A C 1.833 179.514 177.584 0.161 0.000 1.157 14 A CA 1.140 53.173 52.037 -0.005 0.000 0.670 14 A CB -0.290 18.544 19.000 -0.277 0.000 0.804 14 A HN 0.364 nan 8.150 nan 0.000 0.453 15 L N -0.900 120.413 121.223 0.150 0.000 2.313 15 L HA 0.094 4.437 4.340 0.004 0.000 0.214 15 L C 2.744 179.692 176.870 0.130 0.000 1.119 15 L CA 1.357 56.312 54.840 0.192 0.000 0.809 15 L CB -1.116 41.037 42.059 0.157 0.000 0.933 15 L HN 0.392 nan 8.230 nan 0.000 0.449 16 A N -0.521 122.356 122.820 0.094 0.000 1.898 16 A HA -0.091 4.232 4.320 0.004 0.000 0.216 16 A C 2.429 180.055 177.584 0.070 0.000 1.181 16 A CA 1.479 53.557 52.037 0.067 0.000 0.620 16 A CB -0.705 18.322 19.000 0.045 0.000 0.819 16 A HN 0.344 nan 8.150 nan 0.000 0.442 17 A N -0.735 122.130 122.820 0.074 0.000 2.070 17 A HA -0.099 4.224 4.320 0.004 0.000 0.220 17 A C 1.859 179.492 177.584 0.081 0.000 1.159 17 A CA 1.586 53.660 52.037 0.061 0.000 0.656 17 A CB -1.120 17.902 19.000 0.037 0.000 0.800 17 A HN 1.280 nan 8.150 nan 0.000 0.453 18 C N -1.570 117.811 119.300 0.135 0.000 2.976 18 C HA 0.469 4.931 4.460 0.004 0.000 0.274 18 C C 2.175 177.245 174.990 0.133 0.000 1.487 18 C CA 0.069 59.186 59.018 0.164 0.000 1.789 18 C CB -1.207 26.720 27.740 0.311 0.000 2.771 18 C HN 0.565 nan 8.230 nan 0.000 0.551 19 S N 1.865 117.621 115.700 0.095 0.000 2.399 19 S HA 0.097 4.570 4.470 0.004 0.000 0.231 19 S C 1.070 175.705 174.600 0.059 0.000 1.022 19 S CA 1.079 59.322 58.200 0.071 0.000 0.983 19 S CB -0.456 62.778 63.200 0.057 0.000 0.803 19 S HN 1.191 nan 8.310 nan 0.000 0.480 20 A N 1.736 124.590 122.820 0.056 0.000 2.354 20 A HA 0.753 5.075 4.320 0.004 0.000 0.269 20 A C 0.585 178.200 177.584 0.053 0.000 1.109 20 A CA -0.249 51.816 52.037 0.046 0.000 0.800 20 A CB 0.027 19.049 19.000 0.036 0.000 1.045 20 A HN 0.833 nan 8.150 nan 0.000 0.489 21 A N 1.764 124.609 122.820 0.041 0.000 2.520 21 A HA 0.393 4.716 4.320 0.004 0.000 0.235 21 A C 0.747 178.361 177.584 0.051 0.000 1.065 21 A CA 0.739 52.802 52.037 0.043 0.000 0.764 21 A CB -0.174 18.844 19.000 0.031 0.000 1.002 21 A HN 1.109 nan 8.150 nan 0.000 0.502 22 D N -0.229 120.210 120.400 0.065 0.000 2.978 22 D HA -0.207 4.436 4.640 0.004 0.000 0.205 22 D C 1.173 177.509 176.300 0.061 0.000 1.093 22 D CA 1.797 55.836 54.000 0.064 0.000 1.006 22 D CB -1.525 39.299 40.800 0.041 0.000 1.116 22 D HN 0.848 nan 8.370 nan 0.000 0.419 23 S N -0.569 115.175 115.700 0.073 0.000 2.558 23 S HA 0.080 4.552 4.470 0.004 0.000 0.217 23 S C 0.553 175.196 174.600 0.072 0.000 0.975 23 S CA -0.486 57.745 58.200 0.052 0.000 0.912 23 S CB 0.012 63.243 63.200 0.052 0.000 0.776 23 S HN 0.351 nan 8.310 nan 0.000 0.526 24 F N 3.231 123.163 119.950 -0.030 0.000 2.484 24 F HA 0.414 4.942 4.527 0.002 0.000 0.360 24 F C 0.152 175.890 175.800 -0.103 0.000 1.101 24 F CA -0.108 57.857 58.000 -0.057 0.000 1.251 24 F CB 0.523 39.489 39.000 -0.056 0.000 1.132 24 F HN -0.175 nan 8.300 nan 0.000 0.570 25 K N 6.913 126.703 120.400 -1.018 0.000 2.579 25 K HA 0.083 4.405 4.320 0.004 0.000 0.250 25 K C 0.789 176.563 176.600 -1.377 0.000 0.952 25 K CA -0.514 55.228 56.287 -0.908 0.000 0.857 25 K CB 0.909 33.087 32.500 -0.537 0.000 1.123 25 K HN 0.853 nan 8.250 nan 0.000 0.433 26 H N 1.461 119.786 119.070 -1.241 0.000 2.387 26 H HA -0.136 4.422 4.556 0.003 0.000 0.299 26 H C 1.230 175.964 175.328 -0.991 0.000 1.099 26 H CA 1.431 56.692 56.048 -1.312 0.000 1.315 26 H CB 0.351 29.255 29.762 -1.431 0.000 1.380 26 H HN 0.364 nan 8.280 nan 0.000 0.513 27 K N 0.830 120.785 120.400 -0.741 0.000 2.026 27 K HA -0.152 4.171 4.320 0.004 0.000 0.208 27 K C 2.545 179.040 176.600 -0.176 0.000 1.048 27 K CA 1.460 57.591 56.287 -0.260 0.000 0.929 27 K CB 0.047 32.420 32.500 -0.210 0.000 0.713 27 K HN 0.298 nan 8.250 nan 0.000 0.439 28 E N -0.158 119.872 120.200 -0.283 0.000 2.031 28 E HA -0.211 4.142 4.350 0.004 0.000 0.193 28 E C 1.939 178.458 176.600 -0.135 0.000 0.994 28 E CA 1.275 57.562 56.400 -0.188 0.000 0.800 28 E CB -0.221 29.343 29.700 -0.226 0.000 0.752 28 E HN 0.337 nan 8.360 nan 0.000 0.447 29 F N 0.596 120.332 119.950 -0.357 0.000 2.095 29 F HA -0.234 4.297 4.527 0.005 0.000 0.298 29 F C 2.099 177.875 175.800 -0.040 0.000 1.104 29 F CA 1.809 59.683 58.000 -0.210 0.000 1.232 29 F CB -0.550 38.305 39.000 -0.241 0.000 0.987 29 F HN -0.000 nan 8.300 nan 0.000 0.475 30 F N 0.147 120.168 119.950 0.119 0.000 2.126 30 F HA -0.238 4.290 4.527 0.003 0.000 0.299 30 F C 2.591 178.343 175.800 -0.080 0.000 1.096 30 F CA 0.647 58.675 58.000 0.045 0.000 1.255 30 F CB -0.932 38.130 39.000 0.104 0.000 0.997 30 F HN 0.118 nan 8.300 nan 0.000 0.479 31 A N 0.039 122.924 122.820 0.109 0.000 1.873 31 A HA -0.206 4.116 4.320 0.004 0.000 0.215 31 A C 2.027 179.580 177.584 -0.053 0.000 1.186 31 A CA 1.713 53.763 52.037 0.022 0.000 0.616 31 A CB -0.569 18.429 19.000 -0.003 0.000 0.823 31 A HN 0.182 nan 8.150 nan 0.000 0.442 32 K N -0.126 120.205 120.400 -0.114 0.000 2.147 32 K HA -0.020 4.302 4.320 0.004 0.000 0.205 32 K C 1.620 178.096 176.600 -0.207 0.000 1.049 32 K CA 1.591 57.790 56.287 -0.147 0.000 0.936 32 K CB -0.813 31.596 32.500 -0.152 0.000 0.722 32 K HN 0.160 nan 8.250 nan 0.000 0.446 33 V N -0.818 118.885 119.914 -0.352 0.000 2.667 33 V HA 0.023 4.145 4.120 0.004 0.000 0.252 33 V C 1.312 177.332 176.094 -0.124 0.000 1.065 33 V CA 1.784 63.878 62.300 -0.344 0.000 1.083 33 V CB -0.163 31.251 31.823 -0.682 0.000 0.692 33 V HN 0.680 nan 8.190 nan 0.000 0.468 34 G N -1.513 107.247 108.800 -0.066 0.000 2.184 34 G HA2 -0.218 3.744 3.960 0.004 0.000 0.206 34 G HA3 -0.218 3.744 3.960 0.004 0.000 0.206 34 G C 0.779 175.694 174.900 0.025 0.000 0.995 34 G CA 0.345 45.436 45.100 -0.016 0.000 0.651 34 G HN 0.342 nan 8.290 nan 0.000 0.511 35 L N 0.569 121.831 121.223 0.065 0.000 1.970 35 L HA -0.070 4.272 4.340 0.004 0.000 0.212 35 L C 3.220 180.116 176.870 0.043 0.000 1.071 35 L CA 2.577 57.484 54.840 0.111 0.000 0.751 35 L CB -0.666 41.544 42.059 0.252 0.000 0.889 35 L HN 0.495 nan 8.230 nan 0.000 0.432 36 A N -0.842 122.000 122.820 0.037 0.000 2.131 36 A HA -0.169 4.153 4.320 0.004 0.000 0.220 36 A C 1.958 179.543 177.584 0.003 0.000 1.158 36 A CA 1.755 53.798 52.037 0.009 0.000 0.665 36 A CB -0.449 18.575 19.000 0.041 0.000 0.795 36 A HN 0.603 nan 8.150 nan 0.000 0.460 37 S N -1.991 113.715 115.700 0.010 0.000 2.663 37 S HA 0.333 4.805 4.470 0.004 0.000 0.243 37 S C 0.272 174.879 174.600 0.011 0.000 1.009 37 S CA -0.668 57.535 58.200 0.006 0.000 0.988 37 S CB 0.300 63.502 63.200 0.003 0.000 0.896 37 S HN 0.177 nan 8.310 nan 0.000 0.502 38 K N 2.629 123.041 120.400 0.019 0.000 2.148 38 K HA 0.495 4.818 4.320 0.004 0.000 0.239 38 K C 0.753 177.369 176.600 0.027 0.000 1.018 38 K CA -0.412 55.892 56.287 0.028 0.000 0.923 38 K CB 1.048 33.577 32.500 0.048 0.000 1.117 38 K HN 0.453 nan 8.250 nan 0.000 0.477 39 S N 0.231 115.950 115.700 0.033 0.000 2.624 39 S HA 0.075 4.547 4.470 0.004 0.000 0.263 39 S C 1.203 175.829 174.600 0.044 0.000 1.287 39 S CA -0.603 57.616 58.200 0.032 0.000 0.990 39 S CB 0.374 63.594 63.200 0.033 0.000 0.950 39 S HN 0.466 nan 8.310 nan 0.000 0.561 40 L N 0.573 121.818 121.223 0.037 0.000 2.141 40 L HA -0.048 4.294 4.340 0.004 0.000 0.209 40 L C 1.614 178.526 176.870 0.071 0.000 1.094 40 L CA 1.899 56.767 54.840 0.047 0.000 0.763 40 L CB -1.807 40.269 42.059 0.028 0.000 0.908 40 L HN 0.747 nan 8.230 nan 0.000 0.437 41 D N 0.188 120.628 120.400 0.067 0.000 2.123 41 D HA -0.185 4.458 4.640 0.004 0.000 0.196 41 D C 1.729 178.095 176.300 0.110 0.000 0.992 41 D CA 1.293 55.343 54.000 0.084 0.000 0.833 41 D CB 0.094 40.933 40.800 0.065 0.000 0.954 41 D HN 0.360 nan 8.370 nan 0.000 0.455 42 D N -0.807 119.651 120.400 0.096 0.000 2.183 42 D HA -0.066 4.577 4.640 0.004 0.000 0.203 42 D C 2.134 178.533 176.300 0.165 0.000 0.969 42 D CA 0.222 54.291 54.000 0.114 0.000 0.842 42 D CB 0.150 40.997 40.800 0.079 0.000 0.957 42 D HN 0.028 nan 8.370 nan 0.000 0.484 43 V N 0.452 120.464 119.914 0.164 0.000 2.379 43 V HA -0.189 3.933 4.120 0.004 0.000 0.245 43 V C 2.198 178.468 176.094 0.293 0.000 1.044 43 V CA 1.420 63.863 62.300 0.239 0.000 1.036 43 V CB -0.260 31.643 31.823 0.135 0.000 0.664 43 V HN 0.133 nan 8.190 nan 0.000 0.453 44 K N -0.124 120.395 120.400 0.199 0.000 2.097 44 K HA -0.193 4.129 4.320 0.004 0.000 0.206 44 K C 2.271 179.017 176.600 0.244 0.000 1.049 44 K CA 1.406 57.804 56.287 0.185 0.000 0.933 44 K CB -0.170 32.433 32.500 0.172 0.000 0.717 44 K HN 0.343 nan 8.250 nan 0.000 0.442 45 K N 0.282 120.830 120.400 0.247 0.000 2.057 45 K HA -0.139 4.183 4.320 0.004 0.000 0.207 45 K C 2.132 178.878 176.600 0.242 0.000 1.049 45 K CA 1.232 57.672 56.287 0.255 0.000 0.931 45 K CB -0.138 32.490 32.500 0.214 0.000 0.714 45 K HN 0.141 nan 8.250 nan 0.000 0.440 46 A N 1.102 124.100 122.820 0.297 0.000 1.873 46 A HA -0.243 4.080 4.320 0.004 0.000 0.218 46 A C 2.017 179.609 177.584 0.013 0.000 1.193 46 A CA 1.724 53.964 52.037 0.339 0.000 0.629 46 A CB -0.963 18.343 19.000 0.510 0.000 0.826 46 A HN 0.443 nan 8.150 nan 0.000 0.447 47 F N -0.478 119.302 119.950 -0.283 0.000 2.120 47 F HA -0.255 4.273 4.527 0.002 0.000 0.300 47 F C 2.062 177.545 175.800 -0.529 0.000 1.095 47 F CA 2.004 59.536 58.000 -0.781 0.000 1.249 47 F CB -0.402 38.071 39.000 -0.878 0.000 0.995 47 F HN 0.323 nan 8.300 nan 0.000 0.480 48 Y N -0.687 119.537 120.300 -0.127 0.000 2.352 48 Y HA -0.125 4.428 4.550 0.005 0.000 0.292 48 Y C 2.460 178.189 175.900 -0.285 0.000 1.136 48 Y CA 1.164 59.160 58.100 -0.173 0.000 1.227 48 Y CB -1.164 37.298 38.460 0.003 0.000 0.991 48 Y HN -0.045 nan 8.280 nan 0.000 0.545 49 V N -0.377 119.398 119.914 -0.232 0.000 2.488 49 V HA -0.212 3.910 4.120 0.004 0.000 0.246 49 V C 2.067 177.890 176.094 -0.451 0.000 1.046 49 V CA 1.384 63.441 62.300 -0.405 0.000 1.053 49 V CB -0.426 30.951 31.823 -0.743 0.000 0.679 49 V HN 0.322 nan 8.190 nan 0.000 0.458 50 I N 0.410 120.686 120.570 -0.490 0.000 2.493 50 I HA -0.125 4.048 4.170 0.004 0.000 0.254 50 I C 1.082 176.957 176.117 -0.404 0.000 1.160 50 I CA 0.987 62.037 61.300 -0.417 0.000 1.445 50 I CB -0.139 37.674 38.000 -0.311 0.000 1.086 50 I HN 0.305 nan 8.210 nan 0.000 0.433 51 D N 0.891 120.963 120.400 -0.547 0.000 2.435 51 D HA 0.014 4.657 4.640 0.004 0.000 0.230 51 D C 1.159 177.319 176.300 -0.233 0.000 1.215 51 D CA 0.153 53.901 54.000 -0.421 0.000 0.947 51 D CB 0.621 41.092 40.800 -0.549 0.000 1.048 51 D HN 0.208 nan 8.370 nan 0.000 0.512 52 Q N 1.698 121.385 119.800 -0.190 0.000 2.084 52 Q HA -0.149 4.193 4.340 0.004 0.000 0.202 52 Q C 1.047 176.989 176.000 -0.096 0.000 0.978 52 Q CA 1.531 57.247 55.803 -0.146 0.000 0.844 52 Q CB 0.118 28.777 28.738 -0.132 0.000 0.898 52 Q HN 0.633 nan 8.270 nan 0.000 0.426 53 D N -0.324 120.033 120.400 -0.072 0.000 2.349 53 D HA -0.089 4.553 4.640 0.004 0.000 0.224 53 D C -0.134 176.153 176.300 -0.020 0.000 1.029 53 D CA 0.266 54.243 54.000 -0.038 0.000 0.879 53 D CB 0.138 40.926 40.800 -0.020 0.000 0.906 53 D HN -0.068 nan 8.370 nan 0.000 0.528 54 K N -0.015 120.372 120.400 -0.021 0.000 3.117 54 K HA -0.163 4.160 4.320 0.004 0.000 0.269 54 K C 1.031 177.653 176.600 0.038 0.000 1.098 54 K CA 0.903 57.194 56.287 0.006 0.000 0.785 54 K CB -2.734 29.752 32.500 -0.025 0.000 1.242 54 K HN 0.483 nan 8.250 nan 0.000 0.491 55 S N -1.345 114.397 115.700 0.069 0.000 2.496 55 S HA 0.159 4.632 4.470 0.004 0.000 0.224 55 S C 1.498 176.174 174.600 0.127 0.000 0.996 55 S CA 0.941 59.226 58.200 0.143 0.000 0.927 55 S CB 0.439 63.771 63.200 0.221 0.000 0.774 55 S HN 0.968 nan 8.310 nan 0.000 0.524 56 G N 0.191 109.014 108.800 0.038 0.000 2.157 56 G HA2 -0.199 3.764 3.960 0.004 0.000 0.248 56 G HA3 -0.199 3.764 3.960 0.004 0.000 0.248 56 G C -0.182 174.424 174.900 -0.491 0.000 0.979 56 G CA 0.172 45.208 45.100 -0.107 0.000 0.650 56 G HN 0.511 nan 8.290 nan 0.000 0.529 57 F N -0.304 119.798 119.950 0.255 0.000 2.578 57 F HA 0.649 5.181 4.527 0.008 0.000 0.311 57 F C 0.393 176.222 175.800 0.049 0.000 1.094 57 F CA -1.309 56.836 58.000 0.241 0.000 0.923 57 F CB 1.487 40.562 39.000 0.125 0.000 1.230 57 F HN -0.064 nan 8.300 nan 0.000 0.450 58 I N 2.769 123.487 120.570 0.247 0.000 2.301 58 I HA 0.223 4.395 4.170 0.004 0.000 0.292 58 I C -0.350 175.805 176.117 0.064 0.000 1.046 58 I CA -0.470 60.824 61.300 -0.009 0.000 1.282 58 I CB 0.681 38.619 38.000 -0.103 0.000 1.409 58 I HN 0.559 nan 8.210 nan 0.000 0.484 59 E N 4.698 124.914 120.200 0.027 0.000 2.374 59 E HA 0.039 4.392 4.350 0.004 0.000 0.260 59 E C 0.968 177.545 176.600 -0.039 0.000 1.101 59 E CA -0.386 56.017 56.400 0.004 0.000 0.907 59 E CB 0.528 30.230 29.700 0.004 0.000 1.014 59 E HN 0.571 nan 8.360 nan 0.000 0.427 60 E N 1.381 121.559 120.200 -0.037 0.000 2.338 60 E HA -0.215 4.137 4.350 0.004 0.000 0.197 60 E C 0.602 177.169 176.600 -0.055 0.000 1.007 60 E CA 1.118 57.486 56.400 -0.053 0.000 0.849 60 E CB -0.063 29.614 29.700 -0.037 0.000 0.774 60 E HN 0.574 nan 8.360 nan 0.000 0.506 61 D N 1.734 122.107 120.400 -0.045 0.000 2.194 61 D HA -0.165 4.478 4.640 0.004 0.000 0.204 61 D C 1.529 177.798 176.300 -0.051 0.000 0.964 61 D CA 0.799 54.774 54.000 -0.042 0.000 0.846 61 D CB -0.268 40.512 40.800 -0.033 0.000 0.962 61 D HN 0.333 nan 8.370 nan 0.000 0.490 62 E N -0.456 119.706 120.200 -0.062 0.000 2.158 62 E HA -0.006 4.346 4.350 0.004 0.000 0.191 62 E C 2.009 178.570 176.600 -0.065 0.000 0.982 62 E CA 0.021 56.377 56.400 -0.073 0.000 0.823 62 E CB 0.058 29.701 29.700 -0.096 0.000 0.766 62 E HN 0.126 nan 8.360 nan 0.000 0.468 63 L N 1.836 122.996 121.223 -0.106 0.000 2.056 63 L HA -0.162 4.181 4.340 0.004 0.000 0.207 63 L C 2.284 179.086 176.870 -0.114 0.000 1.078 63 L CA 1.608 56.334 54.840 -0.191 0.000 0.749 63 L CB -0.276 41.596 42.059 -0.312 0.000 0.901 63 L HN -0.084 nan 8.230 nan 0.000 0.433 64 K N 0.367 120.719 120.400 -0.080 0.000 2.113 64 K HA -0.185 4.137 4.320 0.004 0.000 0.208 64 K C 1.455 178.035 176.600 -0.034 0.000 1.047 64 K CA 1.980 58.235 56.287 -0.053 0.000 0.928 64 K CB -0.383 32.092 32.500 -0.042 0.000 0.716 64 K HN 0.496 nan 8.250 nan 0.000 0.446 65 L N 0.590 121.800 121.223 -0.021 0.000 2.685 65 L HA 0.173 4.515 4.340 0.004 0.000 0.233 65 L C 1.734 178.615 176.870 0.019 0.000 1.173 65 L CA -0.480 54.352 54.840 -0.013 0.000 0.961 65 L CB -0.455 41.585 42.059 -0.033 0.000 1.217 65 L HN -0.025 nan 8.230 nan 0.000 0.478 66 F N 1.533 121.413 119.950 -0.117 0.000 2.050 66 F HA -0.391 4.140 4.527 0.007 0.000 0.294 66 F C 2.097 177.975 175.800 0.131 0.000 1.113 66 F CA 2.173 60.147 58.000 -0.044 0.000 1.225 66 F CB -0.011 38.878 39.000 -0.186 0.000 0.953 66 F HN 0.043 nan 8.300 nan 0.000 0.501 67 L N -0.287 120.871 121.223 -0.108 0.000 2.191 67 L HA -0.250 4.092 4.340 0.004 0.000 0.212 67 L C 2.301 179.243 176.870 0.120 0.000 1.103 67 L CA 1.317 56.119 54.840 -0.063 0.000 0.769 67 L CB -0.760 41.211 42.059 -0.147 0.000 0.908 67 L HN 0.347 nan 8.230 nan 0.000 0.438 68 Q N -0.167 119.655 119.800 0.037 0.000 2.364 68 Q HA -0.172 4.170 4.340 0.004 0.000 0.207 68 Q C 1.682 177.686 176.000 0.006 0.000 0.970 68 Q CA 1.344 57.164 55.803 0.028 0.000 0.888 68 Q CB -0.326 28.410 28.738 -0.003 0.000 0.951 68 Q HN 0.608 nan 8.270 nan 0.000 0.469 69 N N -0.208 118.466 118.700 -0.043 0.000 2.188 69 N HA -0.102 4.640 4.740 0.004 0.000 0.184 69 N C 0.965 176.397 175.510 -0.130 0.000 1.018 69 N CA 1.058 53.969 53.050 -0.232 0.000 0.858 69 N CB -0.005 38.208 38.487 -0.456 0.000 0.989 69 N HN 0.157 nan 8.380 nan 0.000 0.426 70 F N -0.705 119.335 119.950 0.151 0.000 2.317 70 F HA 0.244 4.773 4.527 0.003 0.000 0.293 70 F C 0.843 176.725 175.800 0.138 0.000 1.085 70 F CA 0.149 58.282 58.000 0.222 0.000 1.390 70 F CB 0.359 39.485 39.000 0.210 0.000 1.077 70 F HN -0.207 nan 8.300 nan 0.000 0.517 71 S N -0.457 115.403 115.700 0.267 0.000 2.616 71 S HA 0.280 4.752 4.470 0.004 0.000 0.276 71 S C -2.314 172.346 174.600 0.100 0.000 1.159 71 S CA -1.187 57.110 58.200 0.161 0.000 1.000 71 S CB 1.133 64.428 63.200 0.159 0.000 1.117 71 S HN -0.249 nan 8.310 nan 0.000 0.464 72 P HA -0.125 nan 4.420 nan 0.000 0.217 72 P C 1.202 178.520 177.300 0.030 0.000 1.148 72 P CA 1.474 64.594 63.100 0.034 0.000 0.834 72 P CB -0.127 31.585 31.700 0.021 0.000 0.783 73 S N -2.160 113.563 115.700 0.040 0.000 2.593 73 S HA 0.353 4.826 4.470 0.004 0.000 0.217 73 S C 1.053 175.675 174.600 0.036 0.000 0.966 73 S CA -0.163 58.057 58.200 0.033 0.000 0.914 73 S CB -0.709 62.512 63.200 0.036 0.000 0.776 73 S HN 0.157 nan 8.310 nan 0.000 0.523 74 A N 2.807 125.655 122.820 0.047 0.000 2.406 74 A HA 0.479 4.802 4.320 0.004 0.000 0.243 74 A C 0.745 178.341 177.584 0.021 0.000 1.082 74 A CA -0.845 51.219 52.037 0.044 0.000 0.786 74 A CB 0.144 19.183 19.000 0.065 0.000 1.029 74 A HN 0.705 nan 8.150 nan 0.000 0.495 75 R N 0.857 121.365 120.500 0.014 0.000 2.531 75 R HA 0.596 4.938 4.340 0.004 0.000 0.273 75 R C 0.153 176.441 176.300 -0.020 0.000 1.070 75 R CA 0.033 56.133 56.100 0.001 0.000 1.112 75 R CB 0.546 30.849 30.300 0.005 0.000 1.049 75 R HN 0.705 nan 8.270 nan 0.000 0.508 76 A N 3.552 126.361 122.820 -0.019 0.000 2.425 76 A HA 0.268 4.590 4.320 0.004 0.000 0.242 76 A C 0.282 177.839 177.584 -0.044 0.000 1.077 76 A CA -0.650 51.369 52.037 -0.030 0.000 0.781 76 A CB 0.245 19.233 19.000 -0.021 0.000 1.020 76 A HN 0.670 nan 8.150 nan 0.000 0.494 77 L N 1.290 122.474 121.223 -0.066 0.000 2.418 77 L HA 0.320 4.663 4.340 0.004 0.000 0.265 77 L C 1.395 178.252 176.870 -0.022 0.000 1.143 77 L CA -0.431 54.364 54.840 -0.075 0.000 0.809 77 L CB 0.979 42.971 42.059 -0.111 0.000 1.124 77 L HN 0.968 nan 8.230 nan 0.000 0.456 78 T N -2.616 111.942 114.554 0.007 0.000 2.788 78 T HA 0.074 4.426 4.350 0.004 0.000 0.287 78 T C 0.646 175.361 174.700 0.025 0.000 1.007 78 T CA -0.520 61.592 62.100 0.019 0.000 1.005 78 T CB 1.077 69.965 68.868 0.033 0.000 1.012 78 T HN 0.574 nan 8.240 nan 0.000 0.530 79 D N 0.889 121.303 120.400 0.022 0.000 2.097 79 D HA 0.005 4.648 4.640 0.004 0.000 0.195 79 D C 2.286 178.610 176.300 0.041 0.000 0.989 79 D CA 1.828 55.843 54.000 0.024 0.000 0.827 79 D CB -0.503 40.309 40.800 0.019 0.000 0.966 79 D HN 0.746 nan 8.370 nan 0.000 0.456 80 A N 0.164 123.010 122.820 0.044 0.000 2.067 80 A HA -0.150 4.172 4.320 0.004 0.000 0.219 80 A C 1.916 179.552 177.584 0.086 0.000 1.158 80 A CA 1.165 53.235 52.037 0.055 0.000 0.661 80 A CB -0.349 18.678 19.000 0.045 0.000 0.801 80 A HN 0.190 nan 8.150 nan 0.000 0.452 81 E N -1.020 119.240 120.200 0.100 0.000 2.076 81 E HA -0.081 4.272 4.350 0.004 0.000 0.190 81 E C 1.838 178.559 176.600 0.202 0.000 0.979 81 E CA 1.411 57.914 56.400 0.173 0.000 0.807 81 E CB -0.053 29.751 29.700 0.174 0.000 0.761 81 E HN 0.565 nan 8.360 nan 0.000 0.454 82 T N 0.935 115.556 114.554 0.112 0.000 2.904 82 T HA -0.064 4.289 4.350 0.004 0.000 0.267 82 T C 1.705 176.473 174.700 0.113 0.000 1.059 82 T CA 0.627 62.781 62.100 0.089 0.000 1.137 82 T CB 0.057 68.932 68.868 0.012 0.000 0.879 82 T HN 0.007 nan 8.240 nan 0.000 0.467 83 K N 1.056 121.514 120.400 0.097 0.000 2.057 83 K HA 0.040 4.362 4.320 0.004 0.000 0.206 83 K C 2.567 179.238 176.600 0.118 0.000 1.050 83 K CA 1.122 57.461 56.287 0.086 0.000 0.935 83 K CB -0.264 32.273 32.500 0.062 0.000 0.715 83 K HN 0.292 nan 8.250 nan 0.000 0.439 84 A N 0.669 123.573 122.820 0.140 0.000 1.972 84 A HA -0.169 4.153 4.320 0.004 0.000 0.219 84 A C 1.914 179.628 177.584 0.217 0.000 1.169 84 A CA 1.031 53.160 52.037 0.154 0.000 0.635 84 A CB -0.608 18.476 19.000 0.140 0.000 0.810 84 A HN 0.347 nan 8.150 nan 0.000 0.446 85 F N -0.131 119.860 119.950 0.068 0.000 2.102 85 F HA -0.116 4.411 4.527 0.001 0.000 0.298 85 F C 1.921 177.671 175.800 -0.083 0.000 1.105 85 F CA 1.381 59.340 58.000 -0.068 0.000 1.239 85 F CB -0.462 38.501 39.000 -0.063 0.000 0.991 85 F HN 0.188 nan 8.300 nan 0.000 0.474 86 L N 0.184 121.560 121.223 0.255 0.000 2.027 86 L HA -0.004 4.338 4.340 0.004 0.000 0.206 86 L C 2.625 179.566 176.870 0.119 0.000 1.074 86 L CA 1.901 56.834 54.840 0.154 0.000 0.745 86 L CB -1.648 40.465 42.059 0.089 0.000 0.898 86 L HN 0.163 nan 8.230 nan 0.000 0.433 87 A N -0.778 122.107 122.820 0.108 0.000 1.927 87 A HA -0.315 4.007 4.320 0.004 0.000 0.220 87 A C 2.147 179.777 177.584 0.076 0.000 1.185 87 A CA 2.340 54.426 52.037 0.081 0.000 0.639 87 A CB -0.783 18.261 19.000 0.073 0.000 0.820 87 A HN 0.532 nan 8.150 nan 0.000 0.451 88 D N -1.720 118.729 120.400 0.081 0.000 2.271 88 D HA 0.100 4.743 4.640 0.004 0.000 0.206 88 D C 1.797 178.127 176.300 0.050 0.000 0.967 88 D CA 1.286 55.324 54.000 0.064 0.000 0.867 88 D CB -0.272 40.582 40.800 0.089 0.000 0.960 88 D HN 0.288 nan 8.370 nan 0.000 0.509 89 G N -0.713 108.132 108.800 0.075 0.000 2.656 89 G HA2 -0.055 3.907 3.960 0.004 0.000 0.211 89 G HA3 -0.055 3.907 3.960 0.004 0.000 0.211 89 G C 0.456 175.431 174.900 0.125 0.000 1.137 89 G CA -0.086 45.084 45.100 0.116 0.000 0.802 89 G HN 0.174 nan 8.290 nan 0.000 0.527 90 D N 0.832 121.301 120.400 0.115 0.000 2.498 90 D HA 0.173 4.815 4.640 0.004 0.000 0.229 90 D C 1.402 177.743 176.300 0.069 0.000 1.188 90 D CA -0.238 53.819 54.000 0.095 0.000 1.028 90 D CB 0.476 41.322 40.800 0.077 0.000 1.087 90 D HN -0.097 nan 8.370 nan 0.000 0.510 91 K N 1.708 122.149 120.400 0.068 0.000 2.365 91 K HA -0.054 4.269 4.320 0.004 0.000 0.199 91 K C 0.794 177.419 176.600 0.042 0.000 1.045 91 K CA 0.595 56.912 56.287 0.050 0.000 0.962 91 K CB 0.093 32.621 32.500 0.045 0.000 0.759 91 K HN 0.528 nan 8.250 nan 0.000 0.469 92 D N -1.504 118.922 120.400 0.043 0.000 2.398 92 D HA 0.100 4.742 4.640 0.004 0.000 0.210 92 D C 1.031 177.343 176.300 0.020 0.000 1.094 92 D CA 0.530 54.550 54.000 0.032 0.000 0.839 92 D CB 0.082 40.905 40.800 0.038 0.000 0.963 92 D HN 0.108 nan 8.370 nan 0.000 0.506 93 G N 1.886 110.700 108.800 0.023 0.000 2.143 93 G HA2 -0.313 3.649 3.960 0.004 0.000 0.248 93 G HA3 -0.313 3.649 3.960 0.004 0.000 0.248 93 G C 0.611 175.509 174.900 -0.003 0.000 0.991 93 G CA 0.557 45.664 45.100 0.013 0.000 0.689 93 G HN 0.538 nan 8.290 nan 0.000 0.522 94 D N -0.181 120.212 120.400 -0.011 0.000 2.355 94 D HA 0.327 4.969 4.640 0.004 0.000 0.218 94 D C 1.864 178.131 176.300 -0.056 0.000 1.004 94 D CA 0.907 54.878 54.000 -0.049 0.000 0.880 94 D CB -0.609 40.137 40.800 -0.090 0.000 0.911 94 D HN 1.601 nan 8.370 nan 0.000 0.528 95 G N -0.301 108.486 108.800 -0.022 0.000 2.176 95 G HA2 -0.258 3.705 3.960 0.004 0.000 0.253 95 G HA3 -0.258 3.705 3.960 0.004 0.000 0.253 95 G C 0.102 174.992 174.900 -0.016 0.000 0.979 95 G CA 0.462 45.551 45.100 -0.020 0.000 0.641 95 G HN 0.403 nan 8.290 nan 0.000 0.530 96 M N -0.111 119.484 119.600 -0.008 0.000 2.658 96 M HA 0.685 5.168 4.480 0.004 0.000 0.295 96 M C -0.413 175.979 176.300 0.154 0.000 1.248 96 M CA -0.874 54.456 55.300 0.049 0.000 0.843 96 M CB 2.467 35.044 32.600 -0.039 0.000 1.749 96 M HN -0.043 nan 8.290 nan 0.000 0.464 97 I N 1.074 121.802 120.570 0.263 0.000 2.389 97 I HA 0.527 4.700 4.170 0.004 0.000 0.288 97 I C 0.200 176.597 176.117 0.468 0.000 0.999 97 I CA -0.481 61.017 61.300 0.330 0.000 1.129 97 I CB 1.604 39.826 38.000 0.370 0.000 1.288 97 I HN 0.802 nan 8.210 nan 0.000 0.444 98 G N 3.600 112.600 108.800 0.334 0.000 2.531 98 G HA2 0.388 4.351 3.960 0.004 0.000 0.313 98 G HA3 0.388 4.351 3.960 0.004 0.000 0.313 98 G C 0.794 175.475 174.900 -0.364 0.000 1.238 98 G CA -0.427 44.763 45.100 0.150 0.000 0.994 98 G HN 0.406 nan 8.290 nan 0.000 0.493 99 V N 0.056 119.370 119.914 -0.999 0.000 2.250 99 V HA -0.194 3.929 4.120 0.004 0.000 0.250 99 V C 2.413 178.224 176.094 -0.471 0.000 1.060 99 V CA 2.932 64.447 62.300 -1.308 0.000 1.030 99 V CB -0.439 30.744 31.823 -1.066 0.000 0.643 99 V HN 0.713 nan 8.190 nan 0.000 0.445 100 D N -0.762 119.493 120.400 -0.242 0.000 2.117 100 D HA -0.179 4.463 4.640 0.004 0.000 0.197 100 D C 2.141 178.427 176.300 -0.024 0.000 0.987 100 D CA 1.621 55.565 54.000 -0.094 0.000 0.829 100 D CB -0.198 40.571 40.800 -0.053 0.000 0.961 100 D HN 0.635 nan 8.370 nan 0.000 0.460 101 E N -0.167 120.039 120.200 0.011 0.000 2.106 101 E HA -0.135 4.217 4.350 0.004 0.000 0.192 101 E C 1.955 178.634 176.600 0.132 0.000 0.984 101 E CA 0.296 56.745 56.400 0.080 0.000 0.806 101 E CB -0.175 29.602 29.700 0.129 0.000 0.750 101 E HN 0.234 nan 8.360 nan 0.000 0.458 102 F N 1.368 121.315 119.950 -0.005 0.000 2.069 102 F HA -0.252 4.276 4.527 0.002 0.000 0.298 102 F C 2.315 178.114 175.800 -0.002 0.000 1.113 102 F CA 1.590 59.637 58.000 0.078 0.000 1.214 102 F CB -0.136 38.951 39.000 0.144 0.000 0.978 102 F HN -0.030 nan 8.300 nan 0.000 0.474 103 A N -0.049 122.809 122.820 0.064 0.000 2.019 103 A HA -0.076 4.246 4.320 0.004 0.000 0.219 103 A C 2.246 179.767 177.584 -0.105 0.000 1.164 103 A CA 1.553 53.558 52.037 -0.054 0.000 0.644 103 A CB -1.363 17.634 19.000 -0.006 0.000 0.805 103 A HN 0.511 nan 8.150 nan 0.000 0.449 104 A N -0.827 121.953 122.820 -0.066 0.000 1.872 104 A HA -0.042 4.280 4.320 0.004 0.000 0.214 104 A C 2.242 179.785 177.584 -0.069 0.000 1.187 104 A CA 1.697 53.706 52.037 -0.046 0.000 0.614 104 A CB -0.462 18.532 19.000 -0.011 0.000 0.826 104 A HN 0.503 nan 8.150 nan 0.000 0.442 105 M N -0.972 118.572 119.600 -0.093 0.000 2.175 105 M HA -0.005 4.477 4.480 0.004 0.000 0.264 105 M C 1.694 177.892 176.300 -0.170 0.000 1.063 105 M CA 1.354 56.605 55.300 -0.081 0.000 1.119 105 M CB -0.186 32.358 32.600 -0.093 0.000 1.377 105 M HN 0.388 nan 8.290 nan 0.000 0.415 106 I N -0.297 120.019 120.570 -0.423 0.000 3.001 106 I HA -0.143 4.029 4.170 0.004 0.000 0.268 106 I C 0.940 176.937 176.117 -0.200 0.000 1.267 106 I CA 0.673 61.668 61.300 -0.508 0.000 1.472 106 I CB -0.103 37.434 38.000 -0.772 0.000 1.089 106 I HN 0.057 nan 8.210 nan 0.000 0.468 107 K N 1.664 121.987 120.400 -0.129 0.000 2.205 107 K HA 0.622 4.944 4.320 0.004 0.000 0.279 107 K C -0.470 176.113 176.600 -0.029 0.000 1.027 107 K CA 0.121 56.370 56.287 -0.064 0.000 0.932 107 K CB 0.997 33.466 32.500 -0.052 0.000 1.032 107 K HN 0.131 nan 8.250 nan 0.000 0.466 108 A N 0.000 122.808 122.820 -0.020 0.000 2.254 108 A HA 0.000 4.322 4.320 0.004 0.000 0.244 108 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 108 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486