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 1pnx_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 R N 0.415 120.858 120.500 -0.095 0.000 2.750 2 R HA 0.622 4.962 4.340 -0.000 0.000 0.281 2 R C -0.999 174.976 176.300 -0.542 0.000 0.972 2 R CA -1.015 54.889 56.100 -0.327 0.000 0.912 2 R CB 2.859 32.894 30.300 -0.442 0.000 1.187 2 R HN 0.549 nan 8.270 nan 0.000 0.464 3 R N 2.431 122.653 120.500 -0.464 0.000 2.267 3 R HA 0.221 4.561 4.340 -0.000 0.000 0.319 3 R C -0.952 175.060 176.300 -0.481 0.000 1.067 3 R CA 0.157 56.056 56.100 -0.336 0.000 0.936 3 R CB 0.396 30.601 30.300 -0.159 0.000 1.006 3 R HN 0.498 nan 8.270 nan 0.000 0.452 4 Y N 1.359 121.639 120.300 -0.033 0.000 2.772 4 Y HA 0.387 4.937 4.550 -0.000 0.000 0.324 4 Y C -0.254 175.584 175.900 -0.103 0.000 1.169 4 Y CA -0.871 57.201 58.100 -0.047 0.000 1.198 4 Y CB 1.490 39.920 38.460 -0.049 0.000 1.402 4 Y HN 0.447 nan 8.280 nan 0.000 0.577 5 E N 0.597 120.849 120.200 0.086 0.000 2.432 5 E HA 0.399 4.749 4.350 -0.000 0.000 0.272 5 E C -1.816 174.682 176.600 -0.169 0.000 0.937 5 E CA -0.367 55.938 56.400 -0.159 0.000 0.812 5 E CB 1.944 31.649 29.700 0.008 0.000 1.377 5 E HN 0.237 nan 8.360 nan 0.000 0.399 6 V N 3.501 123.252 119.914 -0.272 0.000 2.498 6 V HA 0.276 4.396 4.120 -0.000 0.000 0.279 6 V C 0.208 176.154 176.094 -0.247 0.000 1.048 6 V CA -0.508 61.682 62.300 -0.184 0.000 0.967 6 V CB 1.071 32.843 31.823 -0.085 0.000 0.988 6 V HN 0.586 nan 8.190 nan 0.000 0.473 7 N N 4.397 123.038 118.700 -0.099 0.000 2.284 7 N HA 0.674 5.414 4.740 -0.000 0.000 0.300 7 N C -1.167 174.330 175.510 -0.022 0.000 1.047 7 N CA -0.407 52.639 53.050 -0.006 0.000 0.821 7 N CB 2.730 41.280 38.487 0.105 0.000 1.337 7 N HN 0.510 nan 8.380 nan 0.000 0.482 8 I N 1.636 122.195 120.570 -0.017 0.000 2.548 8 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 8 I C -0.873 175.228 176.117 -0.028 0.000 1.103 8 I CA -0.861 60.421 61.300 -0.030 0.000 1.049 8 I CB 2.340 40.292 38.000 -0.079 0.000 1.232 8 I HN 0.020 nan 8.210 nan 0.000 0.429 9 V N 6.701 126.573 119.914 -0.071 0.000 2.378 9 V HA 0.515 4.635 4.120 -0.000 0.000 0.288 9 V C -0.298 175.690 176.094 -0.176 0.000 1.016 9 V CA -0.592 61.543 62.300 -0.274 0.000 0.840 9 V CB 1.179 32.812 31.823 -0.317 0.000 0.994 9 V HN 0.491 nan 8.190 nan 0.000 0.431 10 L N 1.547 122.685 121.223 -0.142 0.000 2.301 10 L HA 0.695 5.035 4.340 -0.000 0.000 0.264 10 L C 0.165 177.003 176.870 -0.054 0.000 1.016 10 L CA -1.065 53.742 54.840 -0.057 0.000 0.821 10 L CB 0.771 42.837 42.059 0.011 0.000 1.346 10 L HN 0.356 nan 8.230 nan 0.000 0.429 11 N N 2.332 121.002 118.700 -0.050 0.000 2.131 11 N HA -0.059 4.681 4.740 -0.000 0.000 0.276 11 N C -1.725 173.752 175.510 -0.056 0.000 1.295 11 N CA -0.353 52.664 53.050 -0.054 0.000 0.818 11 N CB 0.722 39.180 38.487 -0.048 0.000 1.049 11 N HN 0.626 nan 8.380 nan 0.000 0.484 12 P HA 0.083 nan 4.420 nan 0.000 0.255 12 P C -0.453 176.810 177.300 -0.063 0.000 1.301 12 P CA 0.337 63.416 63.100 -0.034 0.000 0.817 12 P CB 0.296 31.991 31.700 -0.009 0.000 1.259 13 N N -0.006 118.652 118.700 -0.070 0.000 2.275 13 N HA 0.181 4.921 4.740 -0.000 0.000 0.236 13 N C 0.237 175.699 175.510 -0.079 0.000 1.154 13 N CA -0.083 52.929 53.050 -0.064 0.000 0.866 13 N CB 0.594 39.055 38.487 -0.043 0.000 1.093 13 N HN 0.243 nan 8.380 nan 0.000 0.515 14 L N 1.397 122.549 121.223 -0.119 0.000 2.350 14 L HA 0.218 4.558 4.340 -0.000 0.000 0.275 14 L C 0.283 177.078 176.870 -0.124 0.000 1.099 14 L CA -0.779 53.990 54.840 -0.119 0.000 0.808 14 L CB 0.671 42.643 42.059 -0.145 0.000 1.149 14 L HN 0.124 nan 8.230 nan 0.000 0.442 15 D N 0.667 121.015 120.400 -0.087 0.000 2.329 15 D HA 0.058 4.698 4.640 -0.000 0.000 0.246 15 D C 0.752 177.005 176.300 -0.078 0.000 1.111 15 D CA -0.649 53.307 54.000 -0.073 0.000 0.941 15 D CB 0.734 41.505 40.800 -0.047 0.000 1.169 15 D HN 0.427 nan 8.370 nan 0.000 0.441 16 Q N 1.177 120.939 119.800 -0.064 0.000 2.207 16 Q HA -0.312 4.028 4.340 -0.000 0.000 0.215 16 Q C 1.452 177.427 176.000 -0.042 0.000 1.006 16 Q CA 2.650 58.422 55.803 -0.052 0.000 0.903 16 Q CB -0.595 28.125 28.738 -0.029 0.000 0.947 16 Q HN 0.565 nan 8.270 nan 0.000 0.414 17 S N -0.315 115.364 115.700 -0.034 0.000 2.329 17 S HA -0.131 4.339 4.470 -0.000 0.000 0.215 17 S C 1.832 176.415 174.600 -0.029 0.000 1.031 17 S CA 0.961 59.147 58.200 -0.024 0.000 0.985 17 S CB -0.478 62.711 63.200 -0.019 0.000 0.917 17 S HN 0.472 nan 8.310 nan 0.000 0.441 18 Q N 0.733 120.511 119.800 -0.036 0.000 2.156 18 Q HA -0.217 4.123 4.340 -0.000 0.000 0.211 18 Q C 2.210 178.184 176.000 -0.043 0.000 0.995 18 Q CA 1.653 57.434 55.803 -0.037 0.000 0.877 18 Q CB -0.467 28.244 28.738 -0.045 0.000 0.920 18 Q HN 0.492 nan 8.270 nan 0.000 0.416 19 L N -0.097 121.083 121.223 -0.071 0.000 1.961 19 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 19 L C 2.238 179.094 176.870 -0.024 0.000 1.072 19 L CA 1.610 56.397 54.840 -0.087 0.000 0.749 19 L CB -0.490 41.456 42.059 -0.188 0.000 0.889 19 L HN 0.206 nan 8.230 nan 0.000 0.432 20 A N -0.346 122.466 122.820 -0.015 0.000 2.084 20 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 20 A C 2.107 179.703 177.584 0.020 0.000 1.161 20 A CA 1.956 54.003 52.037 0.016 0.000 0.653 20 A CB -0.864 18.142 19.000 0.011 0.000 0.802 20 A HN 0.593 nan 8.150 nan 0.000 0.457 21 L N -0.766 120.462 121.223 0.008 0.000 2.095 21 L HA -0.009 4.331 4.340 -0.000 0.000 0.204 21 L C 1.988 178.871 176.870 0.022 0.000 1.080 21 L CA 2.075 56.921 54.840 0.011 0.000 0.759 21 L CB -0.513 41.547 42.059 0.002 0.000 0.914 21 L HN 0.280 nan 8.230 nan 0.000 0.439 22 E N 0.484 120.699 120.200 0.024 0.000 2.106 22 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 22 E C 2.090 178.731 176.600 0.069 0.000 0.984 22 E CA 1.142 57.566 56.400 0.039 0.000 0.806 22 E CB -0.179 29.541 29.700 0.033 0.000 0.750 22 E HN 0.605 nan 8.360 nan 0.000 0.458 23 K N 0.804 121.254 120.400 0.084 0.000 2.147 23 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 23 K C 2.100 178.744 176.600 0.074 0.000 1.049 23 K CA 1.225 57.583 56.287 0.118 0.000 0.936 23 K CB -0.028 32.551 32.500 0.133 0.000 0.722 23 K HN -0.007 nan 8.250 nan 0.000 0.446 24 E N 2.092 122.320 120.200 0.048 0.000 2.005 24 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 24 E C 1.736 178.354 176.600 0.030 0.000 1.010 24 E CA 1.648 58.065 56.400 0.028 0.000 0.825 24 E CB -0.465 29.247 29.700 0.020 0.000 0.769 24 E HN 0.259 nan 8.360 nan 0.000 0.456 25 I N 0.494 121.086 120.570 0.036 0.000 2.236 25 I HA -0.299 3.871 4.170 -0.000 0.000 0.249 25 I C 2.526 178.678 176.117 0.057 0.000 1.102 25 I CA 1.228 62.552 61.300 0.041 0.000 1.365 25 I CB -0.462 37.563 38.000 0.041 0.000 1.051 25 I HN 0.225 nan 8.210 nan 0.000 0.420 26 I N 0.188 120.803 120.570 0.074 0.000 2.090 26 I HA -0.292 3.878 4.170 -0.000 0.000 0.236 26 I C 2.771 178.920 176.117 0.053 0.000 1.064 26 I CA 1.355 62.717 61.300 0.102 0.000 1.324 26 I CB -0.518 37.595 38.000 0.188 0.000 1.044 26 I HN 0.289 nan 8.210 nan 0.000 0.399 27 Q N 0.346 120.146 119.800 -0.000 0.000 2.112 27 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 27 Q C 2.241 178.229 176.000 -0.019 0.000 0.987 27 Q CA 1.680 57.447 55.803 -0.060 0.000 0.858 27 Q CB -0.586 28.110 28.738 -0.070 0.000 0.905 27 Q HN 0.480 nan 8.270 nan 0.000 0.420 28 R N 0.113 120.615 120.500 0.003 0.000 2.073 28 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 28 R C 2.226 178.540 176.300 0.022 0.000 1.134 28 R CA 1.283 57.386 56.100 0.005 0.000 0.952 28 R CB -0.196 30.109 30.300 0.009 0.000 0.850 28 R HN 0.243 nan 8.270 nan 0.000 0.433 29 A N 1.267 124.125 122.820 0.064 0.000 1.883 29 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 29 A C 2.226 179.929 177.584 0.199 0.000 1.186 29 A CA 1.316 53.439 52.037 0.144 0.000 0.624 29 A CB -0.681 18.421 19.000 0.171 0.000 0.822 29 A HN 0.330 nan 8.150 nan 0.000 0.444 30 L N -0.681 120.617 121.223 0.125 0.000 1.978 30 L HA -0.292 4.048 4.340 -0.000 0.000 0.218 30 L C 2.715 179.640 176.870 0.092 0.000 1.075 30 L CA 2.154 57.059 54.840 0.109 0.000 0.767 30 L CB -0.859 41.212 42.059 0.020 0.000 0.890 30 L HN 0.506 nan 8.230 nan 0.000 0.434 31 E N 0.249 120.466 120.200 0.028 0.000 2.058 31 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 31 E C 1.805 178.385 176.600 -0.032 0.000 0.997 31 E CA 1.594 57.993 56.400 -0.002 0.000 0.801 31 E CB -0.357 29.330 29.700 -0.022 0.000 0.746 31 E HN 0.601 nan 8.360 nan 0.000 0.450 32 N N -0.556 118.095 118.700 -0.080 0.000 2.417 32 N HA -0.184 4.556 4.740 -0.000 0.000 0.187 32 N C 0.736 175.972 175.510 -0.457 0.000 1.027 32 N CA 0.803 53.694 53.050 -0.264 0.000 0.891 32 N CB -0.012 38.272 38.487 -0.338 0.000 0.956 32 N HN 0.248 nan 8.380 nan 0.000 0.442 33 Y N -1.537 118.758 120.300 -0.009 0.000 2.500 33 Y HA 0.300 4.850 4.550 0.000 0.000 0.246 33 Y C 1.488 177.387 175.900 -0.001 0.000 1.146 33 Y CA -0.129 57.967 58.100 -0.007 0.000 1.230 33 Y CB 1.361 39.813 38.460 -0.014 0.000 1.214 33 Y HN 0.019 nan 8.280 nan 0.000 0.526 34 G N 0.504 109.361 108.800 0.094 0.000 2.159 34 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.227 34 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.227 34 G C 0.283 175.225 174.900 0.070 0.000 0.986 34 G CA -0.222 44.918 45.100 0.068 0.000 0.651 34 G HN 0.530 nan 8.290 nan 0.000 0.523 35 A N 0.776 123.645 122.820 0.081 0.000 2.496 35 A HA 0.525 4.845 4.320 -0.000 0.000 0.278 35 A C 0.895 178.492 177.584 0.022 0.000 1.137 35 A CA 0.782 52.854 52.037 0.059 0.000 0.805 35 A CB -0.100 18.933 19.000 0.056 0.000 1.077 35 A HN 0.723 nan 8.150 nan 0.000 0.513 36 R N 3.946 124.460 120.500 0.022 0.000 2.408 36 R HA 0.321 4.661 4.340 -0.000 0.000 0.308 36 R C -0.740 175.554 176.300 -0.011 0.000 1.210 36 R CA -0.486 55.616 56.100 0.003 0.000 1.115 36 R CB -0.058 30.248 30.300 0.009 0.000 1.127 36 R HN 0.480 nan 8.270 nan 0.000 0.523 37 V N 5.356 125.248 119.914 -0.037 0.000 2.519 37 V HA -0.093 4.027 4.120 -0.000 0.000 0.258 37 V C 1.251 177.327 176.094 -0.030 0.000 0.989 37 V CA 0.722 62.986 62.300 -0.060 0.000 1.170 37 V CB -0.231 31.522 31.823 -0.117 0.000 1.066 37 V HN 0.855 nan 8.190 nan 0.000 0.469 38 E N 3.571 123.762 120.200 -0.016 0.000 2.150 38 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 38 E C 0.837 177.458 176.600 0.035 0.000 0.985 38 E CA 1.114 57.519 56.400 0.008 0.000 0.814 38 E CB 0.252 29.959 29.700 0.012 0.000 0.752 38 E HN 0.929 nan 8.360 nan 0.000 0.466 39 K N -2.046 118.379 120.400 0.042 0.000 2.842 39 K HA 0.460 4.780 4.320 -0.000 0.000 0.293 39 K C -1.628 175.076 176.600 0.174 0.000 1.068 39 K CA -0.809 55.545 56.287 0.113 0.000 0.827 39 K CB 1.602 34.208 32.500 0.177 0.000 1.524 39 K HN -0.078 nan 8.250 nan 0.000 0.368 40 V N -0.327 119.759 119.914 0.287 0.000 3.204 40 V HA 0.584 4.704 4.120 -0.000 0.000 0.298 40 V C -2.029 174.321 176.094 0.426 0.000 1.328 40 V CA -0.242 62.316 62.300 0.429 0.000 1.035 40 V CB 2.335 34.380 31.823 0.370 0.000 1.095 40 V HN 0.928 nan 8.190 nan 0.000 0.442 41 E N 2.306 122.796 120.200 0.484 0.000 2.393 41 E HA 0.580 4.930 4.350 -0.000 0.000 0.273 41 E C -1.459 175.259 176.600 0.197 0.000 0.918 41 E CA -0.646 55.908 56.400 0.257 0.000 0.773 41 E CB 2.686 32.453 29.700 0.110 0.000 1.275 41 E HN 0.735 nan 8.360 nan 0.000 0.451 42 E N 2.657 122.909 120.200 0.087 0.000 3.544 42 E HA 0.096 4.446 4.350 -0.000 0.000 0.264 42 E C 0.305 176.875 176.600 -0.050 0.000 1.225 42 E CA 0.006 56.420 56.400 0.023 0.000 1.045 42 E CB 0.211 29.958 29.700 0.078 0.000 1.338 42 E HN 0.399 nan 8.360 nan 0.000 0.395 43 L N 1.249 122.433 121.223 -0.064 0.000 2.351 43 L HA -0.101 4.239 4.340 -0.000 0.000 0.220 43 L C 1.578 178.402 176.870 -0.076 0.000 1.127 43 L CA 2.229 57.029 54.840 -0.065 0.000 0.786 43 L CB -2.078 39.923 42.059 -0.096 0.000 0.914 43 L HN 0.756 nan 8.230 nan 0.000 0.443 44 G N 0.076 108.707 108.800 -0.282 0.000 2.574 44 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.301 44 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.301 44 G C 0.247 175.010 174.900 -0.228 0.000 1.166 44 G CA 0.162 44.880 45.100 -0.637 0.000 0.971 44 G HN 0.227 nan 8.290 nan 0.000 0.542 45 L N 1.542 122.844 121.223 0.132 0.000 2.397 45 L HA 0.623 4.963 4.340 -0.000 0.000 0.271 45 L C 0.909 177.881 176.870 0.169 0.000 1.148 45 L CA -0.147 54.803 54.840 0.183 0.000 0.825 45 L CB 0.859 43.026 42.059 0.181 0.000 1.117 45 L HN 0.579 nan 8.230 nan 0.000 0.456 46 R N 2.526 123.148 120.500 0.204 0.000 2.604 46 R HA 0.329 4.669 4.340 -0.000 0.000 0.270 46 R C -1.242 175.149 176.300 0.152 0.000 1.052 46 R CA -1.146 55.075 56.100 0.203 0.000 0.902 46 R CB 2.075 32.553 30.300 0.296 0.000 1.233 46 R HN 0.451 nan 8.270 nan 0.000 0.455 47 R N 3.176 123.726 120.500 0.083 0.000 2.309 47 R HA 0.208 4.548 4.340 -0.000 0.000 0.331 47 R C 0.318 176.642 176.300 0.040 0.000 1.116 47 R CA -0.199 55.929 56.100 0.047 0.000 0.970 47 R CB -0.536 29.782 30.300 0.030 0.000 1.024 47 R HN 0.448 nan 8.270 nan 0.000 0.472 48 L N 1.384 122.617 121.223 0.017 0.000 2.499 48 L HA -0.037 4.303 4.340 -0.000 0.000 0.281 48 L C 1.739 178.583 176.870 -0.044 0.000 1.234 48 L CA 0.045 54.858 54.840 -0.045 0.000 0.839 48 L CB 0.270 42.224 42.059 -0.175 0.000 1.104 48 L HN 0.581 nan 8.230 nan 0.000 0.500 49 A N 2.843 125.651 122.820 -0.020 0.000 2.015 49 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 49 A C 0.357 178.056 177.584 0.190 0.000 1.163 49 A CA 1.250 53.353 52.037 0.111 0.000 0.646 49 A CB -0.332 18.799 19.000 0.218 0.000 0.806 49 A HN 0.723 nan 8.150 nan 0.000 0.448 50 Y N -3.523 116.797 120.300 0.033 0.000 2.571 50 Y HA 0.680 5.230 4.550 -0.000 0.000 0.341 50 Y C -3.238 172.678 175.900 0.028 0.000 1.076 50 Y CA -3.889 54.226 58.100 0.025 0.000 1.029 50 Y CB 0.359 38.832 38.460 0.021 0.000 1.308 50 Y HN -0.134 nan 8.280 nan 0.000 0.461 51 P HA 0.276 nan 4.420 nan 0.000 0.268 51 P C -0.702 176.572 177.300 -0.044 0.000 1.205 51 P CA 0.329 63.411 63.100 -0.029 0.000 0.771 51 P CB 1.519 33.239 31.700 0.034 0.000 0.858 52 I N 1.555 122.068 120.570 -0.095 0.000 2.410 52 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 52 I C 0.389 176.489 176.117 -0.028 0.000 1.009 52 I CA -0.807 60.459 61.300 -0.058 0.000 1.111 52 I CB 1.444 39.370 38.000 -0.124 0.000 1.262 52 I HN 0.536 nan 8.210 nan 0.000 0.443 53 A N 5.915 128.738 122.820 0.005 0.000 2.846 53 A HA -0.223 4.097 4.320 -0.000 0.000 0.287 53 A C 1.277 178.860 177.584 -0.002 0.000 1.469 53 A CA 1.122 53.160 52.037 0.001 0.000 0.757 53 A CB -1.377 17.615 19.000 -0.013 0.000 1.033 53 A HN 0.870 nan 8.150 nan 0.000 0.516 54 K N -1.688 118.718 120.400 0.009 0.000 3.517 54 K HA -0.241 4.079 4.320 -0.000 0.000 0.320 54 K C 0.025 176.623 176.600 -0.003 0.000 0.769 54 K CA 1.784 58.076 56.287 0.008 0.000 1.397 54 K CB -2.017 30.486 32.500 0.006 0.000 1.376 54 K HN 1.022 nan 8.250 nan 0.000 0.456 55 D N 2.852 123.242 120.400 -0.017 0.000 2.371 55 D HA 0.070 4.710 4.640 -0.000 0.000 0.256 55 D C -1.272 175.005 176.300 -0.038 0.000 1.193 55 D CA -1.306 52.678 54.000 -0.027 0.000 0.881 55 D CB 1.009 41.787 40.800 -0.037 0.000 1.143 55 D HN 0.084 nan 8.370 nan 0.000 0.473 56 P HA -0.007 nan 4.420 nan 0.000 0.249 56 P C -0.295 176.983 177.300 -0.036 0.000 1.229 56 P CA 0.477 63.559 63.100 -0.031 0.000 0.788 56 P CB 0.661 32.357 31.700 -0.008 0.000 1.072 57 Q N -0.874 118.903 119.800 -0.039 0.000 2.633 57 Q HA 0.760 5.100 4.340 -0.000 0.000 0.292 57 Q C -0.262 175.692 176.000 -0.076 0.000 1.089 57 Q CA -1.000 54.786 55.803 -0.028 0.000 0.811 57 Q CB 2.157 30.894 28.738 -0.003 0.000 1.472 57 Q HN -0.052 nan 8.270 nan 0.000 0.464 58 G N -0.194 108.548 108.800 -0.097 0.000 2.720 58 G HA2 0.424 4.384 3.960 -0.000 0.000 0.295 58 G HA3 0.424 4.384 3.960 -0.000 0.000 0.295 58 G C -2.444 172.258 174.900 -0.330 0.000 1.437 58 G CA -0.415 44.513 45.100 -0.285 0.000 0.886 58 G HN 0.371 nan 8.290 nan 0.000 0.509 59 Y N 0.956 120.969 120.300 -0.478 0.000 2.331 59 Y HA 0.731 5.281 4.550 -0.000 0.000 0.338 59 Y C -0.950 174.666 175.900 -0.473 0.000 0.992 59 Y CA -1.405 56.505 58.100 -0.317 0.000 1.121 59 Y CB 0.998 39.365 38.460 -0.154 0.000 1.184 59 Y HN 0.354 nan 8.280 nan 0.000 0.469 60 F N 5.988 125.647 119.950 -0.484 0.000 2.450 60 F HA 0.632 5.159 4.527 -0.000 0.000 0.332 60 F C -0.811 174.772 175.800 -0.361 0.000 1.093 60 F CA -0.768 57.040 58.000 -0.320 0.000 1.003 60 F CB 1.299 40.175 39.000 -0.207 0.000 1.151 60 F HN 0.196 nan 8.300 nan 0.000 0.474 61 L N 2.181 123.386 121.223 -0.031 0.000 2.409 61 L HA 0.379 4.719 4.340 -0.000 0.000 0.272 61 L C -1.662 175.066 176.870 -0.237 0.000 0.980 61 L CA -0.628 54.103 54.840 -0.180 0.000 0.826 61 L CB 2.185 44.072 42.059 -0.288 0.000 1.268 61 L HN 0.699 nan 8.230 nan 0.000 0.407 62 W N 4.297 125.358 121.300 -0.399 0.000 2.554 62 W HA 0.582 5.242 4.660 0.000 0.000 0.324 62 W C -1.721 174.715 176.519 -0.139 0.000 1.018 62 W CA -0.466 56.716 57.345 -0.272 0.000 1.243 62 W CB 1.091 30.490 29.460 -0.101 0.000 1.345 62 W HN 0.216 nan 8.180 nan 0.000 0.441 63 Y N 3.953 123.951 120.300 -0.503 0.000 2.350 63 Y HA 0.293 4.843 4.550 0.000 0.000 0.338 63 Y C -0.073 175.346 175.900 -0.801 0.000 0.961 63 Y CA -1.748 56.057 58.100 -0.491 0.000 1.100 63 Y CB 1.737 40.071 38.460 -0.211 0.000 1.179 63 Y HN 0.439 nan 8.280 nan 0.000 0.454 64 Q N 4.043 123.474 119.800 -0.615 0.000 2.390 64 Q HA 0.607 4.947 4.340 -0.000 0.000 0.249 64 Q C -0.876 175.033 176.000 -0.152 0.000 0.996 64 Q CA -0.553 54.964 55.803 -0.477 0.000 0.899 64 Q CB 0.714 29.227 28.738 -0.376 0.000 1.216 64 Q HN 0.708 nan 8.270 nan 0.000 0.465 65 V N 0.703 120.575 119.914 -0.070 0.000 3.284 65 V HA 0.694 4.814 4.120 -0.000 0.000 0.309 65 V C -0.870 175.246 176.094 0.037 0.000 1.190 65 V CA -0.779 61.524 62.300 0.005 0.000 1.038 65 V CB 1.896 33.745 31.823 0.043 0.000 1.198 65 V HN 0.854 nan 8.190 nan 0.000 0.465 66 E N 1.002 121.234 120.200 0.053 0.000 2.274 66 E HA 0.703 5.053 4.350 -0.000 0.000 0.269 66 E C -1.063 175.592 176.600 0.092 0.000 0.891 66 E CA -0.739 55.686 56.400 0.042 0.000 0.784 66 E CB 1.803 31.505 29.700 0.005 0.000 1.225 66 E HN 0.996 nan 8.360 nan 0.000 0.412 67 M N 1.090 120.782 119.600 0.153 0.000 2.949 67 M HA 0.527 5.007 4.480 -0.000 0.000 0.270 67 M C -2.902 173.509 176.300 0.185 0.000 1.221 67 M CA -2.176 53.218 55.300 0.157 0.000 0.818 67 M CB 1.875 34.569 32.600 0.158 0.000 1.635 67 M HN 0.034 nan 8.290 nan 0.000 0.492 68 P HA 0.182 nan 4.420 nan 0.000 0.269 68 P C -0.629 176.752 177.300 0.134 0.000 1.263 68 P CA 0.163 63.333 63.100 0.116 0.000 0.813 68 P CB 0.485 32.236 31.700 0.085 0.000 0.868 69 E N 2.527 122.835 120.200 0.180 0.000 2.187 69 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 69 E C 1.299 177.937 176.600 0.063 0.000 1.004 69 E CA 1.548 58.056 56.400 0.180 0.000 0.813 69 E CB -0.882 28.952 29.700 0.223 0.000 0.736 69 E HN 0.543 nan 8.360 nan 0.000 0.468 70 D N 0.514 120.950 120.400 0.060 0.000 2.403 70 D HA -0.193 4.447 4.640 -0.000 0.000 0.227 70 D C 1.181 177.497 176.300 0.026 0.000 0.995 70 D CA 0.680 54.703 54.000 0.037 0.000 0.928 70 D CB -0.010 40.814 40.800 0.041 0.000 0.887 70 D HN 0.240 nan 8.370 nan 0.000 0.529 71 R N -0.428 120.083 120.500 0.018 0.000 2.521 71 R HA 0.144 4.484 4.340 -0.000 0.000 0.289 71 R C 2.070 178.297 176.300 -0.122 0.000 0.936 71 R CA 0.002 56.105 56.100 0.005 0.000 1.089 71 R CB 0.673 31.052 30.300 0.131 0.000 1.348 71 R HN 0.007 nan 8.270 nan 0.000 0.536 72 V N 2.012 121.831 119.914 -0.159 0.000 2.370 72 V HA -0.340 3.780 4.120 -0.000 0.000 0.252 72 V C 1.979 177.908 176.094 -0.275 0.000 1.068 72 V CA 1.872 63.991 62.300 -0.301 0.000 1.061 72 V CB -0.539 30.982 31.823 -0.504 0.000 0.656 72 V HN 0.380 nan 8.190 nan 0.000 0.455 73 N N 0.097 118.680 118.700 -0.195 0.000 2.142 73 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 73 N C 1.561 176.952 175.510 -0.198 0.000 1.023 73 N CA 1.700 54.652 53.050 -0.163 0.000 0.852 73 N CB -0.208 38.219 38.487 -0.100 0.000 0.998 73 N HN 0.539 nan 8.380 nan 0.000 0.424 74 D N 1.716 121.978 120.400 -0.230 0.000 2.097 74 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 74 D C 2.066 177.993 176.300 -0.621 0.000 0.984 74 D CA 0.152 53.967 54.000 -0.308 0.000 0.826 74 D CB -0.566 40.119 40.800 -0.192 0.000 0.973 74 D HN 0.110 nan 8.370 nan 0.000 0.460 75 L N 1.203 121.889 121.223 -0.894 0.000 2.064 75 L HA -0.257 4.083 4.340 -0.000 0.000 0.216 75 L C 1.960 178.572 176.870 -0.430 0.000 1.077 75 L CA 2.214 56.513 54.840 -0.901 0.000 0.766 75 L CB -0.941 40.821 42.059 -0.495 0.000 0.890 75 L HN -0.024 nan 8.230 nan 0.000 0.435 76 A N -0.654 121.987 122.820 -0.299 0.000 2.021 76 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 76 A C 2.239 179.743 177.584 -0.132 0.000 1.163 76 A CA 0.619 52.552 52.037 -0.174 0.000 0.676 76 A CB -0.336 18.578 19.000 -0.143 0.000 0.818 76 A HN 0.463 nan 8.150 nan 0.000 0.453 77 R N -0.368 120.043 120.500 -0.148 0.000 2.083 77 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 77 R C 2.201 178.465 176.300 -0.059 0.000 1.137 77 R CA 1.677 57.726 56.100 -0.085 0.000 0.951 77 R CB -0.274 29.983 30.300 -0.072 0.000 0.851 77 R HN 0.572 nan 8.270 nan 0.000 0.434 78 E N 1.196 121.345 120.200 -0.083 0.000 2.038 78 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 78 E C 1.904 178.506 176.600 0.003 0.000 1.000 78 E CA 1.311 57.711 56.400 -0.001 0.000 0.803 78 E CB -0.261 29.479 29.700 0.066 0.000 0.750 78 E HN 0.239 nan 8.360 nan 0.000 0.448 79 L N -0.065 121.141 121.223 -0.029 0.000 2.191 79 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 79 L C 2.427 179.296 176.870 -0.003 0.000 1.103 79 L CA 1.283 56.121 54.840 -0.003 0.000 0.769 79 L CB -0.409 41.641 42.059 -0.015 0.000 0.908 79 L HN 0.115 nan 8.230 nan 0.000 0.438 80 R N -0.107 120.383 120.500 -0.016 0.000 2.240 80 R HA 0.046 4.386 4.340 -0.000 0.000 0.203 80 R C 2.186 178.485 176.300 -0.002 0.000 1.011 80 R CA 0.524 56.618 56.100 -0.010 0.000 1.007 80 R CB -0.107 30.183 30.300 -0.017 0.000 0.911 80 R HN 0.345 nan 8.270 nan 0.000 0.468 81 I N 0.919 121.491 120.570 0.004 0.000 2.264 81 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 81 I C 0.921 177.044 176.117 0.010 0.000 1.111 81 I CA 0.964 62.269 61.300 0.010 0.000 1.382 81 I CB -0.276 37.735 38.000 0.019 0.000 1.060 81 I HN 0.023 nan 8.210 nan 0.000 0.418 82 R N 1.895 122.402 120.500 0.013 0.000 2.698 82 R HA -0.057 4.283 4.340 -0.000 0.000 0.266 82 R C 0.558 176.861 176.300 0.005 0.000 1.026 82 R CA 0.290 56.397 56.100 0.012 0.000 1.102 82 R CB 0.178 30.489 30.300 0.017 0.000 0.978 82 R HN 0.181 nan 8.270 nan 0.000 0.436 83 D N 0.824 121.226 120.400 0.002 0.000 2.213 83 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 83 D C 1.037 177.332 176.300 -0.007 0.000 0.961 83 D CA 0.939 54.937 54.000 -0.002 0.000 0.853 83 D CB 0.110 40.908 40.800 -0.003 0.000 0.967 83 D HN 0.422 nan 8.370 nan 0.000 0.496 84 N N 0.276 118.971 118.700 -0.007 0.000 2.494 84 N HA -0.026 4.714 4.740 -0.000 0.000 0.182 84 N C -0.012 175.489 175.510 -0.014 0.000 1.076 84 N CA 0.119 53.161 53.050 -0.014 0.000 0.908 84 N CB 0.870 39.348 38.487 -0.015 0.000 0.967 84 N HN 0.032 nan 8.380 nan 0.000 0.449 85 V N 3.098 123.008 119.914 -0.007 0.000 2.405 85 V HA 0.084 4.204 4.120 -0.000 0.000 0.264 85 V C 1.094 177.178 176.094 -0.016 0.000 1.048 85 V CA -0.020 62.275 62.300 -0.008 0.000 0.966 85 V CB 0.586 32.410 31.823 0.002 0.000 1.015 85 V HN 0.284 nan 8.190 nan 0.000 0.477 86 R N 4.034 124.516 120.500 -0.030 0.000 2.613 86 R HA 0.547 4.887 4.340 -0.000 0.000 0.361 86 R C -0.074 176.214 176.300 -0.020 0.000 1.072 86 R CA -0.656 55.428 56.100 -0.027 0.000 1.089 86 R CB 0.678 30.954 30.300 -0.040 0.000 1.343 86 R HN 0.401 nan 8.270 nan 0.000 0.571 87 R N 0.417 120.908 120.500 -0.014 0.000 3.513 87 R HA 0.212 4.552 4.340 -0.000 0.000 0.243 87 R C -2.034 174.270 176.300 0.006 0.000 1.033 87 R CA -0.540 55.564 56.100 0.007 0.000 1.083 87 R CB 2.069 32.382 30.300 0.021 0.000 1.246 87 R HN 0.020 nan 8.270 nan 0.000 0.526 88 V N 3.476 123.396 119.914 0.010 0.000 2.624 88 V HA 0.471 4.591 4.120 -0.000 0.000 0.294 88 V C -0.490 175.602 176.094 -0.003 0.000 1.077 88 V CA -0.511 61.787 62.300 -0.004 0.000 0.905 88 V CB 1.981 33.791 31.823 -0.021 0.000 1.025 88 V HN 0.728 nan 8.190 nan 0.000 0.440 89 M N 5.935 125.538 119.600 0.005 0.000 2.053 89 M HA 0.620 5.100 4.480 -0.000 0.000 0.297 89 M C -1.461 174.832 176.300 -0.011 0.000 0.921 89 M CA -0.458 54.846 55.300 0.007 0.000 0.918 89 M CB 1.454 34.079 32.600 0.040 0.000 1.499 89 M HN 0.442 nan 8.290 nan 0.000 0.422 90 V N 5.380 125.268 119.914 -0.043 0.000 2.465 90 V HA 0.539 4.659 4.120 -0.000 0.000 0.279 90 V C -0.315 175.774 176.094 -0.010 0.000 1.045 90 V CA -0.583 61.677 62.300 -0.067 0.000 0.938 90 V CB 1.298 33.018 31.823 -0.172 0.000 0.986 90 V HN 0.634 nan 8.190 nan 0.000 0.467 91 V N 4.658 124.610 119.914 0.063 0.000 2.709 91 V HA 0.352 4.472 4.120 -0.000 0.000 0.308 91 V C 0.058 176.291 176.094 0.233 0.000 1.062 91 V CA -1.200 61.175 62.300 0.126 0.000 0.901 91 V CB 2.246 34.132 31.823 0.104 0.000 1.003 91 V HN 0.821 nan 8.190 nan 0.000 0.425 92 K N 2.513 123.063 120.400 0.249 0.000 2.472 92 K HA 0.188 4.508 4.320 -0.000 0.000 0.280 92 K C 0.418 177.065 176.600 0.079 0.000 1.028 92 K CA 0.024 56.416 56.287 0.175 0.000 1.045 92 K CB 0.434 32.995 32.500 0.102 0.000 0.902 92 K HN 0.719 nan 8.250 nan 0.000 0.478 93 S N 2.897 118.608 115.700 0.018 0.000 2.563 93 S HA -0.013 4.457 4.470 -0.000 0.000 0.284 93 S C 0.013 174.635 174.600 0.036 0.000 1.331 93 S CA -0.083 58.142 58.200 0.043 0.000 1.047 93 S CB 0.524 63.730 63.200 0.011 0.000 0.859 93 S HN 0.434 nan 8.310 nan 0.000 0.514 94 Q N 0.792 120.631 119.800 0.064 0.000 2.345 94 Q HA 0.263 4.603 4.340 -0.000 0.000 0.275 94 Q C -1.416 174.625 176.000 0.070 0.000 1.063 94 Q CA -0.944 54.894 55.803 0.059 0.000 0.819 94 Q CB 1.719 30.495 28.738 0.063 0.000 1.356 94 Q HN 0.532 nan 8.270 nan 0.000 0.418 95 E N 3.117 123.356 120.200 0.064 0.000 2.502 95 E HA 0.018 4.368 4.350 -0.000 0.000 0.261 95 E C -2.120 174.532 176.600 0.087 0.000 0.974 95 E CA -0.780 55.658 56.400 0.064 0.000 0.936 95 E CB -0.239 29.496 29.700 0.058 0.000 0.926 95 E HN 0.215 nan 8.360 nan 0.000 0.459 96 P HA -0.018 nan 4.420 nan 0.000 0.267 96 P C -0.870 176.481 177.300 0.084 0.000 1.328 96 P CA -0.153 62.990 63.100 0.073 0.000 0.990 96 P CB -0.217 31.503 31.700 0.033 0.000 1.168 97 F N 4.895 124.847 119.950 0.003 0.000 2.506 97 F HA 0.053 4.580 4.527 -0.000 0.000 0.353 97 F C 0.564 176.362 175.800 -0.003 0.000 1.194 97 F CA -0.110 57.891 58.000 0.001 0.000 1.048 97 F CB 0.024 39.025 39.000 0.002 0.000 1.160 97 F HN 0.206 nan 8.300 nan 0.000 0.598 98 L N 5.033 126.081 121.223 -0.293 0.000 2.468 98 L HA 0.553 4.893 4.340 -0.000 0.000 0.253 98 L C 0.294 177.039 176.870 -0.208 0.000 1.237 98 L CA -0.273 54.454 54.840 -0.189 0.000 0.823 98 L CB 0.666 42.618 42.059 -0.178 0.000 1.124 98 L HN 0.729 nan 8.230 nan 0.000 0.504 99 A N 0.598 123.376 122.820 -0.069 0.000 2.608 99 A HA 0.318 4.638 4.320 -0.000 0.000 0.292 99 A C -0.065 177.513 177.584 -0.010 0.000 1.066 99 A CA -0.365 51.667 52.037 -0.008 0.000 0.676 99 A CB 1.187 20.248 19.000 0.103 0.000 1.277 99 A HN 0.777 nan 8.150 nan 0.000 0.413 100 N N -1.356 117.344 118.700 -0.000 0.000 2.721 100 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 100 N C -0.014 175.486 175.510 -0.018 0.000 1.072 100 N CA 1.369 54.417 53.050 -0.004 0.000 0.710 100 N CB -0.943 37.546 38.487 0.004 0.000 0.993 100 N HN 1.872 nan 8.380 nan 0.000 0.547 101 A N 0.000 122.800 122.820 -0.033 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 101 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486