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 1cmi_1_A DATA FIRST_RESID 5 DATA SEQUENCE KAVIKNADMS EEMQQDSVEC ATQALEKYNI EKDIAAHIKK EFDKKYNPTW DATA SEQUENCE HCIVGRNFGS YVTHETKHFI 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 0.000 176.649 176.600 0.082 0.000 0.988 5 K CA 0.000 56.319 56.287 0.053 0.000 0.838 5 K CB 0.000 32.528 32.500 0.047 0.000 1.064 6 A N 1.181 124.050 122.820 0.081 0.000 2.425 6 A HA 0.534 4.854 4.320 0.001 0.000 0.249 6 A C 0.059 177.699 177.584 0.093 0.000 1.084 6 A CA -0.020 52.091 52.037 0.123 0.000 0.781 6 A CB 0.540 19.574 19.000 0.057 0.000 1.019 6 A HN 0.259 nan 8.150 nan 0.000 0.490 7 V N 4.051 124.050 119.914 0.141 0.000 2.462 7 V HA 0.208 4.329 4.120 0.001 0.000 0.288 7 V C -0.854 175.240 176.094 0.000 0.000 1.020 7 V CA -0.290 62.040 62.300 0.050 0.000 0.857 7 V CB 1.136 32.993 31.823 0.056 0.000 1.013 7 V HN 0.717 nan 8.190 nan 0.000 0.431 8 I N 5.808 126.350 120.570 -0.045 0.000 2.452 8 I HA 0.295 4.465 4.170 0.001 0.000 0.287 8 I C 1.361 177.390 176.117 -0.147 0.000 1.079 8 I CA 0.440 61.701 61.300 -0.065 0.000 1.387 8 I CB 0.876 38.831 38.000 -0.075 0.000 1.404 8 I HN 0.456 nan 8.210 nan 0.000 0.522 9 K N 3.456 123.693 120.400 -0.273 0.000 2.308 9 K HA 0.218 4.538 4.320 0.001 0.000 0.197 9 K C 0.260 176.826 176.600 -0.057 0.000 1.049 9 K CA 0.510 56.600 56.287 -0.328 0.000 0.991 9 K CB 0.115 32.108 32.500 -0.846 0.000 0.836 9 K HN 0.568 nan 8.250 nan 0.000 0.500 10 N N 0.223 118.960 118.700 0.063 0.000 2.976 10 N HA 0.169 4.910 4.740 0.001 0.000 0.249 10 N C -2.058 173.615 175.510 0.272 0.000 1.258 10 N CA 0.038 53.221 53.050 0.222 0.000 0.864 10 N CB 1.393 40.127 38.487 0.411 0.000 1.551 10 N HN -0.031 nan 8.380 nan 0.000 0.607 11 A N 1.692 124.621 122.820 0.180 0.000 2.355 11 A HA 0.559 4.879 4.320 0.001 0.000 0.324 11 A C 0.185 177.878 177.584 0.183 0.000 1.117 11 A CA -0.373 51.765 52.037 0.169 0.000 0.785 11 A CB 1.377 20.416 19.000 0.065 0.000 1.254 11 A HN 0.570 nan 8.150 nan 0.000 0.453 12 D N 0.929 121.457 120.400 0.213 0.000 2.448 12 D HA 0.099 4.740 4.640 0.001 0.000 0.256 12 D C 0.732 177.116 176.300 0.139 0.000 1.108 12 D CA 0.464 54.577 54.000 0.189 0.000 0.848 12 D CB 0.257 41.213 40.800 0.261 0.000 1.281 12 D HN 0.730 nan 8.370 nan 0.000 0.509 13 M N 0.764 120.431 119.600 0.111 0.000 2.114 13 M HA 0.312 4.793 4.480 0.001 0.000 0.293 13 M C 0.769 177.081 176.300 0.020 0.000 1.201 13 M CA -0.600 54.722 55.300 0.037 0.000 1.107 13 M CB 0.469 33.082 32.600 0.022 0.000 1.405 13 M HN -0.205 nan 8.290 nan 0.000 0.486 14 S N -0.172 115.527 115.700 -0.002 0.000 2.579 14 S HA 0.056 4.526 4.470 0.001 0.000 0.275 14 S C 0.834 175.439 174.600 0.008 0.000 1.345 14 S CA -0.070 58.139 58.200 0.014 0.000 1.031 14 S CB 0.466 63.681 63.200 0.025 0.000 0.892 14 S HN 0.879 nan 8.310 nan 0.000 0.529 15 E N 1.432 121.638 120.200 0.009 0.000 2.219 15 E HA -0.272 4.079 4.350 0.001 0.000 0.198 15 E C 1.302 177.901 176.600 -0.001 0.000 0.998 15 E CA 1.672 58.071 56.400 -0.002 0.000 0.818 15 E CB -0.380 29.320 29.700 0.000 0.000 0.741 15 E HN 0.886 nan 8.360 nan 0.000 0.477 16 E N 0.771 120.981 120.200 0.016 0.000 2.033 16 E HA -0.072 4.278 4.350 0.001 0.000 0.189 16 E C 2.111 178.737 176.600 0.043 0.000 0.979 16 E CA 0.962 57.379 56.400 0.029 0.000 0.802 16 E CB -0.180 29.547 29.700 0.045 0.000 0.763 16 E HN 0.236 nan 8.360 nan 0.000 0.449 17 M N 1.156 120.782 119.600 0.043 0.000 2.279 17 M HA -0.228 4.253 4.480 0.001 0.000 0.264 17 M C 2.367 178.678 176.300 0.018 0.000 1.062 17 M CA 1.418 56.719 55.300 0.001 0.000 1.099 17 M CB 0.106 32.640 32.600 -0.109 0.000 1.394 17 M HN 0.040 nan 8.290 nan 0.000 0.426 18 Q N -0.122 119.668 119.800 -0.016 0.000 2.119 18 Q HA -0.248 4.092 4.340 0.001 0.000 0.201 18 Q C 1.981 177.918 176.000 -0.106 0.000 0.972 18 Q CA 1.670 57.427 55.803 -0.076 0.000 0.847 18 Q CB -0.129 28.564 28.738 -0.077 0.000 0.903 18 Q HN 0.633 nan 8.270 nan 0.000 0.433 19 Q N -0.240 119.529 119.800 -0.052 0.000 2.167 19 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 19 Q C 0.946 176.938 176.000 -0.015 0.000 0.970 19 Q CA 1.473 57.247 55.803 -0.049 0.000 0.855 19 Q CB 0.228 28.953 28.738 -0.022 0.000 0.911 19 Q HN 0.449 nan 8.270 nan 0.000 0.438 20 D N -0.657 119.770 120.400 0.045 0.000 2.224 20 D HA -0.059 4.581 4.640 0.001 0.000 0.205 20 D C 1.789 178.211 176.300 0.205 0.000 0.965 20 D CA 0.718 54.788 54.000 0.116 0.000 0.852 20 D CB 0.057 40.928 40.800 0.118 0.000 0.947 20 D HN 0.102 nan 8.370 nan 0.000 0.494 21 S N -0.208 115.562 115.700 0.117 0.000 2.345 21 S HA -0.081 4.389 4.470 0.001 0.000 0.220 21 S C 2.314 176.875 174.600 -0.065 0.000 1.031 21 S CA 0.521 58.693 58.200 -0.046 0.000 0.996 21 S CB -0.166 62.875 63.200 -0.266 0.000 0.882 21 S HN 0.070 nan 8.310 nan 0.000 0.445 22 V N 2.051 121.820 119.914 -0.242 0.000 2.233 22 V HA -0.219 3.901 4.120 0.001 0.000 0.247 22 V C 2.514 178.628 176.094 0.034 0.000 1.050 22 V CA 2.121 64.320 62.300 -0.169 0.000 1.010 22 V CB -0.724 30.967 31.823 -0.220 0.000 0.637 22 V HN 0.536 nan 8.190 nan 0.000 0.444 23 E N -0.598 119.618 120.200 0.025 0.000 2.048 23 E HA -0.351 3.999 4.350 0.001 0.000 0.202 23 E C 2.348 179.015 176.600 0.111 0.000 1.021 23 E CA 2.285 58.721 56.400 0.061 0.000 0.825 23 E CB -0.385 29.345 29.700 0.049 0.000 0.756 23 E HN 0.634 nan 8.360 nan 0.000 0.454 24 C N 0.413 119.800 119.300 0.146 0.000 2.401 24 C HA -0.109 4.351 4.460 0.001 0.000 0.276 24 C C 2.928 178.064 174.990 0.243 0.000 1.233 24 C CA 1.554 60.699 59.018 0.211 0.000 1.753 24 C CB -1.259 26.621 27.740 0.233 0.000 2.029 24 C HN 0.599 nan 8.230 nan 0.000 0.478 25 A N -0.598 122.350 122.820 0.214 0.000 1.969 25 A HA -0.084 4.237 4.320 0.001 0.000 0.218 25 A C 2.264 179.948 177.584 0.167 0.000 1.169 25 A CA 2.360 54.528 52.037 0.218 0.000 0.635 25 A CB -1.104 18.083 19.000 0.312 0.000 0.810 25 A HN 0.653 nan 8.150 nan 0.000 0.445 26 T N 0.333 114.974 114.554 0.144 0.000 2.708 26 T HA -0.191 4.160 4.350 0.001 0.000 0.266 26 T C 2.044 176.782 174.700 0.064 0.000 1.037 26 T CA 1.770 63.928 62.100 0.096 0.000 1.146 26 T CB -0.301 68.612 68.868 0.076 0.000 0.865 26 T HN 0.652 nan 8.240 nan 0.000 0.435 27 Q N 0.745 120.588 119.800 0.070 0.000 2.084 27 Q HA -0.013 4.327 4.340 0.001 0.000 0.202 27 Q C 2.730 178.692 176.000 -0.063 0.000 0.978 27 Q CA 1.384 57.195 55.803 0.013 0.000 0.844 27 Q CB -0.345 28.427 28.738 0.057 0.000 0.898 27 Q HN 0.556 nan 8.270 nan 0.000 0.426 28 A N 0.886 123.690 122.820 -0.027 0.000 1.930 28 A HA -0.124 4.196 4.320 0.001 0.000 0.217 28 A C 2.047 179.685 177.584 0.090 0.000 1.175 28 A CA 0.980 53.015 52.037 -0.005 0.000 0.627 28 A CB -0.521 18.563 19.000 0.140 0.000 0.815 28 A HN 0.275 nan 8.150 nan 0.000 0.443 29 L N -0.923 120.338 121.223 0.064 0.000 2.156 29 L HA -0.128 4.212 4.340 0.001 0.000 0.208 29 L C 2.412 179.288 176.870 0.011 0.000 1.095 29 L CA 1.183 56.054 54.840 0.051 0.000 0.770 29 L CB -0.422 41.667 42.059 0.050 0.000 0.914 29 L HN 0.461 nan 8.230 nan 0.000 0.439 30 E N -0.192 120.000 120.200 -0.014 0.000 2.274 30 E HA -0.222 4.128 4.350 0.001 0.000 0.194 30 E C 1.939 178.481 176.600 -0.096 0.000 0.996 30 E CA 0.812 57.186 56.400 -0.042 0.000 0.840 30 E CB 0.229 29.906 29.700 -0.039 0.000 0.772 30 E HN 0.331 nan 8.360 nan 0.000 0.491 31 K N -0.491 119.818 120.400 -0.151 0.000 2.329 31 K HA 0.055 4.375 4.320 0.001 0.000 0.198 31 K C -0.296 176.042 176.600 -0.437 0.000 1.085 31 K CA 0.161 56.244 56.287 -0.340 0.000 0.961 31 K CB 0.521 32.701 32.500 -0.534 0.000 0.971 31 K HN -0.083 nan 8.250 nan 0.000 0.502 32 Y N 0.826 121.085 120.300 -0.068 0.000 2.409 32 Y HA 0.288 4.838 4.550 0.001 0.000 0.339 32 Y C 0.698 176.580 175.900 -0.029 0.000 1.033 32 Y CA -1.003 57.070 58.100 -0.044 0.000 1.094 32 Y CB 1.581 40.017 38.460 -0.041 0.000 1.210 32 Y HN -0.028 nan 8.280 nan 0.000 0.456 33 N N 1.340 120.124 118.700 0.140 0.000 2.409 33 N HA 0.117 4.858 4.740 0.001 0.000 0.174 33 N C -0.164 175.387 175.510 0.069 0.000 1.037 33 N CA 0.688 53.783 53.050 0.074 0.000 0.898 33 N CB 0.540 39.053 38.487 0.043 0.000 1.010 33 N HN 0.514 nan 8.380 nan 0.000 0.445 34 I N 1.758 122.378 120.570 0.083 0.000 2.312 34 I HA 0.069 4.240 4.170 0.001 0.000 0.291 34 I C 1.068 177.190 176.117 0.007 0.000 1.031 34 I CA -0.320 61.002 61.300 0.037 0.000 1.293 34 I CB 1.402 39.419 38.000 0.028 0.000 1.403 34 I HN -0.148 nan 8.210 nan 0.000 0.484 35 E N 4.350 124.547 120.200 -0.004 0.000 2.108 35 E HA -0.298 4.052 4.350 0.001 0.000 0.203 35 E C 1.990 178.554 176.600 -0.060 0.000 1.022 35 E CA 1.647 58.032 56.400 -0.026 0.000 0.823 35 E CB -0.068 29.616 29.700 -0.026 0.000 0.744 35 E HN 0.497 nan 8.360 nan 0.000 0.456 36 K N 0.571 120.933 120.400 -0.064 0.000 2.032 36 K HA -0.229 4.091 4.320 0.001 0.000 0.209 36 K C 1.292 177.816 176.600 -0.127 0.000 1.048 36 K CA 1.818 58.056 56.287 -0.082 0.000 0.927 36 K CB -0.093 32.369 32.500 -0.063 0.000 0.712 36 K HN 0.129 nan 8.250 nan 0.000 0.441 37 D N 0.633 120.933 120.400 -0.167 0.000 2.178 37 D HA -0.105 4.535 4.640 0.001 0.000 0.202 37 D C 2.018 178.038 176.300 -0.466 0.000 0.974 37 D CA 0.888 54.664 54.000 -0.373 0.000 0.841 37 D CB -0.076 40.448 40.800 -0.460 0.000 0.953 37 D HN 0.328 nan 8.370 nan 0.000 0.478 38 I N 1.272 121.704 120.570 -0.231 0.000 2.252 38 I HA -0.210 3.960 4.170 0.001 0.000 0.245 38 I C 2.541 178.620 176.117 -0.062 0.000 1.102 38 I CA 0.778 62.020 61.300 -0.097 0.000 1.385 38 I CB -0.202 37.799 38.000 0.002 0.000 1.064 38 I HN -0.092 nan 8.210 nan 0.000 0.414 39 A N 0.922 123.690 122.820 -0.087 0.000 1.902 39 A HA -0.172 4.148 4.320 0.001 0.000 0.217 39 A C 2.563 180.096 177.584 -0.085 0.000 1.181 39 A CA 1.895 53.883 52.037 -0.081 0.000 0.623 39 A CB -0.807 18.138 19.000 -0.091 0.000 0.818 39 A HN 0.426 nan 8.150 nan 0.000 0.443 40 A N -0.783 121.970 122.820 -0.111 0.000 1.858 40 A HA -0.198 4.122 4.320 0.001 0.000 0.216 40 A C 2.019 179.554 177.584 -0.081 0.000 1.190 40 A CA 2.217 54.191 52.037 -0.105 0.000 0.617 40 A CB -1.041 17.879 19.000 -0.134 0.000 0.827 40 A HN 0.768 nan 8.150 nan 0.000 0.443 41 H N 0.161 119.126 119.070 -0.175 0.000 2.289 41 H HA -0.149 4.408 4.556 0.001 0.000 0.296 41 H C 1.750 177.066 175.328 -0.021 0.000 1.091 41 H CA 2.385 58.385 56.048 -0.081 0.000 1.274 41 H CB -0.331 29.408 29.762 -0.038 0.000 1.364 41 H HN 0.436 nan 8.280 nan 0.000 0.490 42 I N 0.195 120.738 120.570 -0.045 0.000 2.163 42 I HA -0.273 3.898 4.170 0.001 0.000 0.243 42 I C 2.710 178.748 176.117 -0.131 0.000 1.085 42 I CA 1.408 62.657 61.300 -0.086 0.000 1.347 42 I CB -0.427 37.536 38.000 -0.062 0.000 1.044 42 I HN 0.272 nan 8.210 nan 0.000 0.408 43 K N 2.058 122.387 120.400 -0.119 0.000 1.985 43 K HA -0.215 4.106 4.320 0.001 0.000 0.210 43 K C 2.035 178.597 176.600 -0.065 0.000 1.047 43 K CA 1.829 58.061 56.287 -0.092 0.000 0.932 43 K CB -0.247 32.203 32.500 -0.083 0.000 0.716 43 K HN 0.211 nan 8.250 nan 0.000 0.439 44 K N 0.532 120.881 120.400 -0.085 0.000 2.074 44 K HA -0.152 4.168 4.320 0.001 0.000 0.209 44 K C 2.109 178.656 176.600 -0.088 0.000 1.048 44 K CA 1.663 57.905 56.287 -0.075 0.000 0.926 44 K CB -0.031 32.420 32.500 -0.082 0.000 0.713 44 K HN 0.204 nan 8.250 nan 0.000 0.444 45 E N 0.032 120.147 120.200 -0.142 0.000 2.077 45 E HA -0.161 4.189 4.350 0.001 0.000 0.193 45 E C 1.977 178.527 176.600 -0.084 0.000 0.989 45 E CA 1.214 57.540 56.400 -0.123 0.000 0.800 45 E CB -0.198 29.412 29.700 -0.149 0.000 0.746 45 E HN 0.243 nan 8.360 nan 0.000 0.452 46 F N 1.664 121.421 119.950 -0.322 0.000 2.234 46 F HA -0.112 4.415 4.527 0.001 0.000 0.299 46 F C 2.054 177.665 175.800 -0.315 0.000 1.087 46 F CA 0.960 58.651 58.000 -0.515 0.000 1.340 46 F CB -0.210 38.036 39.000 -1.255 0.000 1.031 46 F HN -0.059 nan 8.300 nan 0.000 0.500 47 D N -0.043 120.361 120.400 0.007 0.000 2.144 47 D HA -0.134 4.506 4.640 0.001 0.000 0.199 47 D C 2.147 178.497 176.300 0.083 0.000 0.984 47 D CA 1.145 55.245 54.000 0.168 0.000 0.834 47 D CB -0.083 40.786 40.800 0.115 0.000 0.955 47 D HN 0.227 nan 8.370 nan 0.000 0.465 48 K N 0.300 120.694 120.400 -0.010 0.000 1.980 48 K HA -0.078 4.243 4.320 0.001 0.000 0.208 48 K C 2.091 178.630 176.600 -0.100 0.000 1.043 48 K CA 0.819 57.078 56.287 -0.048 0.000 0.938 48 K CB -0.082 32.373 32.500 -0.074 0.000 0.724 48 K HN -0.053 nan 8.250 nan 0.000 0.438 49 K N -0.061 120.221 120.400 -0.196 0.000 2.211 49 K HA -0.135 4.186 4.320 0.001 0.000 0.203 49 K C 0.626 176.882 176.600 -0.574 0.000 1.050 49 K CA 1.403 57.446 56.287 -0.406 0.000 0.945 49 K CB 0.186 32.365 32.500 -0.536 0.000 0.732 49 K HN 0.184 nan 8.250 nan 0.000 0.451 50 Y N 0.308 120.518 120.300 -0.151 0.000 2.675 50 Y HA 0.291 4.841 4.550 0.001 0.000 0.248 50 Y C -0.935 175.120 175.900 0.259 0.000 1.161 50 Y CA -0.777 57.364 58.100 0.067 0.000 1.203 50 Y CB -0.091 38.460 38.460 0.152 0.000 1.262 50 Y HN 0.081 nan 8.280 nan 0.000 0.544 51 N N -0.815 118.047 118.700 0.270 0.000 4.433 51 N HA -0.157 4.584 4.740 0.001 0.000 0.336 51 N C -3.118 172.602 175.510 0.350 0.000 1.936 51 N CA -0.574 52.619 53.050 0.238 0.000 2.986 51 N CB -0.575 38.017 38.487 0.175 0.000 0.351 51 N HN -0.037 nan 8.380 nan 0.000 0.817 52 P HA 0.038 nan 4.420 nan 0.000 0.269 52 P C -0.570 176.771 177.300 0.068 0.000 1.217 52 P CA 0.332 63.536 63.100 0.173 0.000 0.783 52 P CB 0.547 32.296 31.700 0.082 0.000 0.898 53 T N 1.517 116.036 114.554 -0.059 0.000 2.824 53 T HA 0.424 4.775 4.350 0.001 0.000 0.282 53 T C -0.990 173.555 174.700 -0.257 0.000 0.993 53 T CA -0.209 61.849 62.100 -0.070 0.000 0.967 53 T CB 0.370 69.194 68.868 -0.073 0.000 0.960 53 T HN 0.268 nan 8.240 nan 0.000 0.441 54 W N 1.261 122.385 121.300 -0.293 0.000 2.671 54 W HA 0.656 5.317 4.660 0.000 0.000 0.360 54 W C -0.059 175.977 176.519 -0.805 0.000 1.128 54 W CA -0.490 56.643 57.345 -0.353 0.000 1.184 54 W CB 0.906 30.288 29.460 -0.130 0.000 1.415 54 W HN 0.656 nan 8.180 nan 0.000 0.604 55 H N -0.097 118.803 119.070 -0.283 0.000 2.894 55 H HA 0.530 5.087 4.556 0.001 0.000 0.367 55 H C -1.190 173.921 175.328 -0.361 0.000 1.144 55 H CA -0.924 54.882 56.048 -0.404 0.000 1.180 55 H CB 1.748 31.110 29.762 -0.666 0.000 1.758 55 H HN 0.492 nan 8.280 nan 0.000 0.541 56 C N 3.842 123.091 119.300 -0.084 0.000 2.609 56 C HA 0.751 5.212 4.460 0.001 0.000 0.313 56 C C -1.074 173.880 174.990 -0.060 0.000 1.175 56 C CA -0.428 58.546 59.018 -0.072 0.000 1.434 56 C CB -0.327 27.354 27.740 -0.098 0.000 2.005 56 C HN 0.784 nan 8.230 nan 0.000 0.471 57 I N 5.415 125.949 120.570 -0.060 0.000 2.498 57 I HA 0.610 4.781 4.170 0.001 0.000 0.290 57 I C -0.778 175.243 176.117 -0.160 0.000 1.032 57 I CA -0.569 60.618 61.300 -0.188 0.000 1.073 57 I CB 1.973 39.775 38.000 -0.330 0.000 1.251 57 I HN 0.304 nan 8.210 nan 0.000 0.426 58 V N 4.429 124.231 119.914 -0.186 0.000 2.638 58 V HA 0.981 5.102 4.120 0.001 0.000 0.306 58 V C 0.175 176.257 176.094 -0.019 0.000 1.052 58 V CA -0.315 61.951 62.300 -0.057 0.000 0.885 58 V CB 1.550 33.342 31.823 -0.051 0.000 0.999 58 V HN 1.044 nan 8.190 nan 0.000 0.424 59 G N 3.715 112.625 108.800 0.183 0.000 2.320 59 G HA2 0.389 4.349 3.960 0.001 0.000 0.296 59 G HA3 0.389 4.349 3.960 0.001 0.000 0.296 59 G C -0.492 174.565 174.900 0.261 0.000 1.306 59 G CA -0.630 44.606 45.100 0.228 0.000 0.836 59 G HN 0.458 nan 8.290 nan 0.000 0.517 60 R N -0.700 119.907 120.500 0.179 0.000 2.316 60 R HA 0.265 4.606 4.340 0.001 0.000 0.201 60 R C 0.160 176.489 176.300 0.049 0.000 0.888 60 R CA -0.046 56.090 56.100 0.060 0.000 1.041 60 R CB 0.603 30.908 30.300 0.009 0.000 1.115 60 R HN 0.348 nan 8.270 nan 0.000 0.559 61 N N 0.733 119.521 118.700 0.147 0.000 2.558 61 N HA 0.178 4.918 4.740 0.001 0.000 0.285 61 N C -1.723 173.924 175.510 0.227 0.000 1.112 61 N CA -0.213 52.890 53.050 0.087 0.000 0.857 61 N CB 1.269 39.793 38.487 0.062 0.000 1.376 61 N HN -0.054 nan 8.380 nan 0.000 0.526 62 F N -0.168 119.791 119.950 0.016 0.000 2.793 62 F HA 0.652 5.179 4.527 0.001 0.000 0.316 62 F C -0.965 174.836 175.800 0.002 0.000 1.147 62 F CA -0.971 57.035 58.000 0.010 0.000 0.930 62 F CB 0.653 39.658 39.000 0.010 0.000 1.277 62 F HN 0.207 nan 8.300 nan 0.000 0.443 63 G N 0.474 109.387 108.800 0.188 0.000 2.524 63 G HA2 0.739 4.699 3.960 0.001 0.000 0.310 63 G HA3 0.739 4.699 3.960 0.001 0.000 0.310 63 G C -1.666 173.374 174.900 0.233 0.000 1.279 63 G CA -0.561 44.586 45.100 0.079 0.000 0.974 63 G HN 1.470 nan 8.290 nan 0.000 0.484 64 S N -0.452 115.360 115.700 0.186 0.000 2.607 64 S HA 0.736 5.207 4.470 0.001 0.000 0.273 64 S C -1.925 172.790 174.600 0.191 0.000 1.148 64 S CA -0.875 57.445 58.200 0.200 0.000 0.833 64 S CB 2.179 65.523 63.200 0.242 0.000 1.130 64 S HN 0.906 nan 8.310 nan 0.000 0.470 65 Y N 1.022 121.319 120.300 -0.005 0.000 2.332 65 Y HA 0.608 5.158 4.550 0.000 0.000 0.325 65 Y C -0.693 175.155 175.900 -0.087 0.000 1.054 65 Y CA -0.521 57.550 58.100 -0.048 0.000 1.119 65 Y CB 1.579 40.015 38.460 -0.040 0.000 1.168 65 Y HN 1.068 nan 8.280 nan 0.000 0.439 66 V N 1.326 120.955 119.914 -0.474 0.000 3.160 66 V HA 0.803 4.923 4.120 0.001 0.000 0.310 66 V C -0.982 174.821 176.094 -0.485 0.000 1.181 66 V CA -0.794 61.236 62.300 -0.451 0.000 1.047 66 V CB 2.096 33.447 31.823 -0.787 0.000 1.068 66 V HN 0.611 nan 8.190 nan 0.000 0.441 67 T N 2.395 116.753 114.554 -0.326 0.000 2.786 67 T HA 0.771 5.121 4.350 0.001 0.000 0.283 67 T C -0.769 173.862 174.700 -0.115 0.000 0.992 67 T CA -0.102 61.839 62.100 -0.264 0.000 0.954 67 T CB 0.375 69.141 68.868 -0.170 0.000 0.934 67 T HN 1.260 nan 8.240 nan 0.000 0.440 68 H N -0.125 118.861 119.070 -0.139 0.000 2.907 68 H HA 0.709 5.265 4.556 0.000 0.000 0.361 68 H C -0.749 174.571 175.328 -0.014 0.000 1.194 68 H CA -1.224 54.842 56.048 0.031 0.000 1.152 68 H CB 0.985 30.850 29.762 0.171 0.000 1.867 68 H HN 0.349 nan 8.280 nan 0.000 0.561 69 E N 1.010 121.290 120.200 0.133 0.000 2.313 69 E HA 0.202 4.553 4.350 0.001 0.000 0.276 69 E C -0.067 176.655 176.600 0.204 0.000 1.031 69 E CA -0.510 55.888 56.400 -0.004 0.000 0.857 69 E CB 1.075 30.641 29.700 -0.224 0.000 1.040 69 E HN 0.753 nan 8.360 nan 0.000 0.408 70 T N 0.482 115.105 114.554 0.115 0.000 2.906 70 T HA 0.020 4.370 4.350 0.001 0.000 0.320 70 T C 0.470 175.392 174.700 0.369 0.000 1.088 70 T CA -0.401 61.828 62.100 0.216 0.000 1.120 70 T CB 0.421 69.347 68.868 0.096 0.000 1.000 70 T HN 0.696 nan 8.240 nan 0.000 0.550 71 K N -0.447 120.154 120.400 0.334 0.000 3.407 71 K HA -0.191 4.129 4.320 0.001 0.000 0.312 71 K C -0.604 176.142 176.600 0.242 0.000 1.302 71 K CA 1.434 57.893 56.287 0.286 0.000 0.931 71 K CB -1.711 30.945 32.500 0.259 0.000 1.257 71 K HN 0.862 nan 8.250 nan 0.000 0.454 72 H N -1.104 118.102 119.070 0.227 0.000 2.616 72 H HA 0.433 4.990 4.556 0.001 0.000 0.229 72 H C -1.329 174.167 175.328 0.280 0.000 1.418 72 H CA -0.415 55.766 56.048 0.222 0.000 1.248 72 H CB 0.236 30.003 29.762 0.009 0.000 1.822 72 H HN 0.191 nan 8.280 nan 0.000 0.522 73 F N 1.183 121.215 119.950 0.138 0.000 2.615 73 F HA 0.581 5.109 4.527 0.001 0.000 0.312 73 F C -2.065 173.781 175.800 0.076 0.000 1.119 73 F CA -1.020 56.986 58.000 0.010 0.000 0.979 73 F CB 1.504 40.216 39.000 -0.479 0.000 1.266 73 F HN 0.149 nan 8.300 nan 0.000 0.444 74 I N 6.267 126.571 120.570 -0.444 0.000 2.680 74 I HA 0.377 4.547 4.170 0.001 0.000 0.291 74 I C -2.390 173.644 176.117 -0.139 0.000 1.244 74 I CA -0.684 60.536 61.300 -0.134 0.000 1.042 74 I CB 1.799 39.813 38.000 0.023 0.000 1.277 74 I HN 0.647 nan 8.210 nan 0.000 0.423 75 Y N 9.206 129.480 120.300 -0.042 0.000 2.338 75 Y HA 0.751 5.301 4.550 0.000 0.000 0.333 75 Y C -1.728 174.276 175.900 0.173 0.000 0.968 75 Y CA -1.532 56.573 58.100 0.008 0.000 1.123 75 Y CB 1.206 39.691 38.460 0.042 0.000 1.165 75 Y HN 0.468 nan 8.280 nan 0.000 0.452 76 F N 3.437 123.230 119.950 -0.262 0.000 2.741 76 F HA 0.676 5.203 4.527 0.000 0.000 0.313 76 F C -2.594 173.176 175.800 -0.050 0.000 1.153 76 F CA -1.748 56.040 58.000 -0.353 0.000 0.931 76 F CB 0.993 39.897 39.000 -0.160 0.000 1.335 76 F HN 0.193 nan 8.300 nan 0.000 0.460 77 Y N 1.740 122.002 120.300 -0.063 0.000 2.360 77 Y HA 0.785 5.336 4.550 0.001 0.000 0.337 77 Y C -0.832 175.120 175.900 0.088 0.000 1.039 77 Y CA -1.744 56.312 58.100 -0.074 0.000 1.109 77 Y CB 1.827 40.252 38.460 -0.058 0.000 1.201 77 Y HN 0.708 nan 8.280 nan 0.000 0.458 78 L N 2.298 123.616 121.223 0.159 0.000 2.516 78 L HA 0.712 5.053 4.340 0.001 0.000 0.267 78 L C 0.193 177.097 176.870 0.056 0.000 0.957 78 L CA 0.415 55.350 54.840 0.159 0.000 0.860 78 L CB 1.429 43.623 42.059 0.225 0.000 1.265 78 L HN 0.800 nan 8.230 nan 0.000 0.403 79 G N 3.919 112.748 108.800 0.049 0.000 2.556 79 G HA2 -0.293 3.668 3.960 0.001 0.000 0.283 79 G HA3 -0.293 3.668 3.960 0.001 0.000 0.283 79 G C 0.082 174.960 174.900 -0.036 0.000 1.177 79 G CA 0.480 45.587 45.100 0.010 0.000 0.978 79 G HN 1.089 nan 8.290 nan 0.000 0.554 80 Q N 0.152 119.916 119.800 -0.060 0.000 2.188 80 Q HA 0.570 4.910 4.340 0.001 0.000 0.212 80 Q C 0.485 176.395 176.000 -0.151 0.000 0.846 80 Q CA 0.413 56.148 55.803 -0.114 0.000 0.989 80 Q CB 0.398 29.090 28.738 -0.075 0.000 1.114 80 Q HN 1.012 nan 8.270 nan 0.000 0.488 81 V N 0.635 120.474 119.914 -0.125 0.000 2.881 81 V HA 0.861 4.981 4.120 0.001 0.000 0.316 81 V C -1.043 174.979 176.094 -0.121 0.000 1.070 81 V CA -0.637 61.604 62.300 -0.099 0.000 0.976 81 V CB 1.914 33.715 31.823 -0.035 0.000 1.038 81 V HN 0.427 nan 8.190 nan 0.000 0.446 82 A N 5.233 128.047 122.820 -0.011 0.000 2.342 82 A HA 0.880 5.200 4.320 0.001 0.000 0.323 82 A C -1.041 176.599 177.584 0.094 0.000 1.125 82 A CA -0.551 51.572 52.037 0.144 0.000 0.785 82 A CB 0.953 20.188 19.000 0.391 0.000 1.221 82 A HN 0.690 nan 8.150 nan 0.000 0.463 83 I N 1.996 122.468 120.570 -0.163 0.000 2.465 83 I HA 0.389 4.560 4.170 0.001 0.000 0.291 83 I C -1.044 175.027 176.117 -0.077 0.000 1.014 83 I CA -0.697 60.455 61.300 -0.247 0.000 1.093 83 I CB 2.054 39.664 38.000 -0.651 0.000 1.267 83 I HN 0.548 nan 8.210 nan 0.000 0.431 84 L N 7.936 129.200 121.223 0.069 0.000 2.319 84 L HA 0.661 5.002 4.340 0.001 0.000 0.281 84 L C -1.624 175.269 176.870 0.038 0.000 1.005 84 L CA -0.471 54.418 54.840 0.083 0.000 0.828 84 L CB 1.379 43.556 42.059 0.196 0.000 1.227 84 L HN 0.539 nan 8.230 nan 0.000 0.415 85 L N 6.986 128.188 121.223 -0.035 0.000 2.381 85 L HA 0.852 5.192 4.340 0.001 0.000 0.274 85 L C -1.372 175.565 176.870 0.112 0.000 0.988 85 L CA -0.292 54.534 54.840 -0.023 0.000 0.824 85 L CB 1.480 43.428 42.059 -0.185 0.000 1.263 85 L HN 0.601 nan 8.230 nan 0.000 0.410 86 F N 2.344 122.397 119.950 0.172 0.000 2.654 86 F HA 0.635 5.163 4.527 0.001 0.000 0.308 86 F C -1.352 174.522 175.800 0.123 0.000 1.108 86 F CA -1.101 57.001 58.000 0.169 0.000 0.957 86 F CB 1.305 40.376 39.000 0.119 0.000 1.309 86 F HN 0.510 nan 8.300 nan 0.000 0.446 87 K N 1.690 121.946 120.400 -0.240 0.000 2.182 87 K HA 0.754 5.074 4.320 0.001 0.000 0.262 87 K C -1.314 175.253 176.600 -0.056 0.000 0.957 87 K CA -0.524 55.365 56.287 -0.662 0.000 0.842 87 K CB 1.622 33.143 32.500 -1.632 0.000 1.099 87 K HN 0.988 nan 8.250 nan 0.000 0.438 88 S N 2.254 117.971 115.700 0.029 0.000 2.680 88 S HA 0.651 5.121 4.470 0.001 0.000 0.262 88 S C -0.233 174.413 174.600 0.077 0.000 1.138 88 S CA -0.090 58.178 58.200 0.113 0.000 1.072 88 S CB 0.926 64.263 63.200 0.229 0.000 1.097 88 S HN 1.191 nan 8.310 nan 0.000 0.468 89 G N 0.000 108.793 108.800 -0.012 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 89 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925