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 1i8o_1_A DATA FIRST_RESID 2 DATA SEQUENCE DAKAGEAVFK QCMTCHRADK NMVGPALAGV VGRKAGTAAG FTYSPLNHNS DATA SEQUENCE GEAGLVWTAD NIVPYLADPN AFLKKFLTEK GKADQAVGVT KMTFKLANEQ DATA SEQUENCE QRKDVVAYLA TLK 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.327 176.300 0.045 0.000 2.045 2 D CA 0.000 54.016 54.000 0.027 0.000 0.868 2 D CB 0.000 40.812 40.800 0.019 0.000 0.688 3 A N 4.209 127.064 122.820 0.058 0.000 1.933 3 A HA -0.163 4.159 4.320 0.004 0.000 0.218 3 A C 1.883 179.555 177.584 0.146 0.000 1.175 3 A CA 1.316 53.423 52.037 0.118 0.000 0.628 3 A CB -0.120 18.931 19.000 0.087 0.000 0.814 3 A HN 0.557 nan 8.150 nan 0.000 0.444 4 K N -0.327 120.120 120.400 0.078 0.000 2.057 4 K HA -0.028 4.295 4.320 0.004 0.000 0.206 4 K C 2.308 178.903 176.600 -0.009 0.000 1.050 4 K CA 1.051 57.364 56.287 0.043 0.000 0.935 4 K CB -0.331 32.187 32.500 0.029 0.000 0.715 4 K HN 0.428 nan 8.250 nan 0.000 0.439 5 A N 1.398 124.219 122.820 0.001 0.000 1.933 5 A HA -0.103 4.219 4.320 0.004 0.000 0.218 5 A C 2.414 179.976 177.584 -0.037 0.000 1.175 5 A CA 1.884 53.911 52.037 -0.016 0.000 0.628 5 A CB -1.150 17.850 19.000 -0.001 0.000 0.814 5 A HN 0.433 nan 8.150 nan 0.000 0.444 6 G N -0.531 108.260 108.800 -0.016 0.000 2.448 6 G HA2 -0.255 3.707 3.960 0.004 0.000 0.219 6 G HA3 -0.255 3.707 3.960 0.004 0.000 0.219 6 G C 1.402 176.148 174.900 -0.256 0.000 1.127 6 G CA 1.050 46.134 45.100 -0.027 0.000 0.766 6 G HN 0.703 nan 8.290 nan 0.000 0.552 7 E N 0.523 120.426 120.200 -0.495 0.000 2.085 7 E HA -0.113 4.239 4.350 0.004 0.000 0.194 7 E C 2.717 179.096 176.600 -0.369 0.000 0.994 7 E CA 1.063 56.920 56.400 -0.905 0.000 0.801 7 E CB -0.229 29.136 29.700 -0.557 0.000 0.743 7 E HN 0.359 nan 8.360 nan 0.000 0.453 8 A N 0.500 123.209 122.820 -0.186 0.000 1.898 8 A HA -0.114 4.208 4.320 0.004 0.000 0.216 8 A C 2.402 179.949 177.584 -0.061 0.000 1.181 8 A CA 1.361 53.341 52.037 -0.094 0.000 0.620 8 A CB -0.615 18.349 19.000 -0.060 0.000 0.819 8 A HN 0.222 nan 8.150 nan 0.000 0.442 9 V N -1.262 118.625 119.914 -0.045 0.000 2.392 9 V HA -0.253 3.869 4.120 0.004 0.000 0.249 9 V C 2.265 178.368 176.094 0.014 0.000 1.059 9 V CA 2.055 64.354 62.300 -0.001 0.000 1.051 9 V CB -1.001 30.838 31.823 0.027 0.000 0.658 9 V HN 0.606 nan 8.190 nan 0.000 0.455 10 F N 1.045 120.895 119.950 -0.166 0.000 2.333 10 F HA -0.132 4.397 4.527 0.003 0.000 0.300 10 F C 2.244 177.980 175.800 -0.106 0.000 1.083 10 F CA 1.398 59.318 58.000 -0.134 0.000 1.395 10 F CB -0.263 38.610 39.000 -0.211 0.000 1.056 10 F HN 0.069 nan 8.300 nan 0.000 0.529 11 K N -0.261 120.093 120.400 -0.076 0.000 2.103 11 K HA -0.221 4.101 4.320 0.004 0.000 0.207 11 K C 2.062 178.550 176.600 -0.186 0.000 1.048 11 K CA 1.648 57.862 56.287 -0.123 0.000 0.930 11 K CB -0.274 32.186 32.500 -0.067 0.000 0.716 11 K HN 0.447 nan 8.250 nan 0.000 0.444 12 Q N 0.063 119.765 119.800 -0.164 0.000 2.079 12 Q HA -0.157 4.185 4.340 0.004 0.000 0.200 12 Q C 2.426 178.224 176.000 -0.336 0.000 0.974 12 Q CA 1.468 57.157 55.803 -0.191 0.000 0.840 12 Q CB -0.271 28.417 28.738 -0.084 0.000 0.898 12 Q HN 0.430 nan 8.270 nan 0.000 0.430 13 C N 0.543 119.616 119.300 -0.379 0.000 2.422 13 C HA -0.072 4.390 4.460 0.004 0.000 0.279 13 C C 2.489 177.193 174.990 -0.476 0.000 1.305 13 C CA 0.436 59.184 59.018 -0.449 0.000 1.757 13 C CB -0.874 26.554 27.740 -0.521 0.000 1.962 13 C HN 0.494 nan 8.230 nan 0.000 0.499 14 M N 0.978 120.246 119.600 -0.553 0.000 2.632 14 M HA -0.107 4.375 4.480 0.004 0.000 0.256 14 M C 1.932 178.085 176.300 -0.245 0.000 1.080 14 M CA 0.977 56.048 55.300 -0.383 0.000 1.084 14 M CB -0.705 31.716 32.600 -0.298 0.000 1.439 14 M HN 0.459 nan 8.290 nan 0.000 0.509 15 T N -0.474 113.921 114.554 -0.265 0.000 2.737 15 T HA -0.185 4.167 4.350 0.004 0.000 0.269 15 T C 1.602 176.170 174.700 -0.220 0.000 1.040 15 T CA 1.362 63.325 62.100 -0.228 0.000 1.142 15 T CB -0.181 68.520 68.868 -0.279 0.000 0.861 15 T HN 0.540 nan 8.240 nan 0.000 0.456 16 C N -0.910 118.228 119.300 -0.271 0.000 3.545 16 C HA 0.327 4.789 4.460 0.004 0.000 0.368 16 C C 0.621 175.385 174.990 -0.377 0.000 1.400 16 C CA -0.678 58.148 59.018 -0.320 0.000 1.848 16 C CB -0.069 27.417 27.740 -0.423 0.000 2.576 16 C HN 0.521 nan 8.230 nan 0.000 0.683 17 H N 0.557 119.497 119.070 -0.217 0.000 2.797 17 H HA 0.586 5.144 4.556 0.003 0.000 0.372 17 H C -0.448 174.803 175.328 -0.129 0.000 1.168 17 H CA -0.263 55.684 56.048 -0.169 0.000 1.163 17 H CB 1.461 31.112 29.762 -0.185 0.000 1.778 17 H HN 0.068 nan 8.280 nan 0.000 0.551 18 R N -0.124 120.455 120.500 0.133 0.000 2.888 18 R HA 0.481 4.823 4.340 0.004 0.000 0.266 18 R C 0.661 177.104 176.300 0.238 0.000 1.020 18 R CA -0.540 55.661 56.100 0.170 0.000 0.963 18 R CB 1.743 32.104 30.300 0.102 0.000 1.197 18 R HN 0.701 nan 8.270 nan 0.000 0.481 19 A N 0.475 123.445 122.820 0.250 0.000 1.877 19 A HA -0.136 4.187 4.320 0.004 0.000 0.216 19 A C 0.590 178.219 177.584 0.076 0.000 1.186 19 A CA 1.715 53.833 52.037 0.134 0.000 0.620 19 A CB -0.063 18.971 19.000 0.055 0.000 0.822 19 A HN 0.598 nan 8.150 nan 0.000 0.443 20 D N -1.110 119.333 120.400 0.071 0.000 2.469 20 D HA 0.177 4.819 4.640 0.004 0.000 0.215 20 D C 0.055 176.386 176.300 0.052 0.000 1.154 20 D CA 0.272 54.300 54.000 0.048 0.000 0.832 20 D CB 0.401 41.222 40.800 0.034 0.000 1.008 20 D HN 0.759 nan 8.370 nan 0.000 0.506 21 K N -0.532 119.905 120.400 0.061 0.000 2.532 21 K HA 0.400 4.722 4.320 0.004 0.000 0.265 21 K C -0.796 175.842 176.600 0.064 0.000 0.948 21 K CA -0.837 55.484 56.287 0.058 0.000 0.842 21 K CB 1.627 34.155 32.500 0.047 0.000 1.392 21 K HN -0.391 nan 8.250 nan 0.000 0.436 22 N N 1.972 120.718 118.700 0.077 0.000 2.525 22 N HA 0.237 4.980 4.740 0.004 0.000 0.271 22 N C -0.217 175.339 175.510 0.077 0.000 1.194 22 N CA 0.076 53.187 53.050 0.101 0.000 0.964 22 N CB 0.594 39.200 38.487 0.198 0.000 1.126 22 N HN 0.559 nan 8.380 nan 0.000 0.452 23 M N 0.125 119.758 119.600 0.056 0.000 2.351 23 M HA 0.195 4.678 4.480 0.004 0.000 0.428 23 M C 1.645 177.966 176.300 0.035 0.000 2.017 23 M CA -0.323 54.987 55.300 0.016 0.000 1.199 23 M CB -0.638 31.942 32.600 -0.035 0.000 3.126 23 M HN 0.049 nan 8.290 nan 0.000 0.810 24 V N 0.833 120.718 119.914 -0.048 0.000 2.343 24 V HA -0.040 4.083 4.120 0.004 0.000 0.247 24 V C 1.298 177.389 176.094 -0.006 0.000 1.051 24 V CA 1.970 64.250 62.300 -0.033 0.000 1.036 24 V CB -0.847 30.914 31.823 -0.103 0.000 0.654 24 V HN 0.753 nan 8.190 nan 0.000 0.451 25 G N -0.256 108.353 108.800 -0.319 0.000 2.552 25 G HA2 0.572 4.534 3.960 0.004 0.000 0.324 25 G HA3 0.572 4.534 3.960 0.004 0.000 0.324 25 G C -2.888 171.610 174.900 -0.670 0.000 1.217 25 G CA -1.312 43.411 45.100 -0.629 0.000 0.989 25 G HN 0.160 nan 8.290 nan 0.000 0.490 26 P HA 0.300 nan 4.420 nan 0.000 0.274 26 P C 0.127 177.376 177.300 -0.086 0.000 1.231 26 P CA -0.036 62.614 63.100 -0.750 0.000 0.790 26 P CB 0.954 32.152 31.700 -0.838 0.000 0.951 27 A N 2.777 125.591 122.820 -0.010 0.000 2.561 27 A HA 0.027 4.349 4.320 0.004 0.000 0.234 27 A C 1.236 178.847 177.584 0.046 0.000 1.055 27 A CA 0.305 52.378 52.037 0.060 0.000 0.756 27 A CB -0.764 18.273 19.000 0.061 0.000 0.986 27 A HN 0.625 nan 8.150 nan 0.000 0.505 28 L N 1.483 122.735 121.223 0.049 0.000 2.664 28 L HA 0.193 4.536 4.340 0.004 0.000 0.233 28 L C 1.483 178.335 176.870 -0.030 0.000 1.113 28 L CA 0.268 55.099 54.840 -0.014 0.000 0.896 28 L CB -0.221 41.819 42.059 -0.032 0.000 1.163 28 L HN 0.791 nan 8.230 nan 0.000 0.497 29 A N 0.361 123.172 122.820 -0.015 0.000 2.520 29 A HA 0.414 4.737 4.320 0.004 0.000 0.245 29 A C 1.403 178.968 177.584 -0.032 0.000 1.072 29 A CA 0.769 52.776 52.037 -0.050 0.000 0.761 29 A CB -0.209 18.767 19.000 -0.040 0.000 1.004 29 A HN 0.559 nan 8.150 nan 0.000 0.499 30 G N 1.154 109.925 108.800 -0.049 0.000 2.179 30 G HA2 -0.236 3.727 3.960 0.004 0.000 0.260 30 G HA3 -0.236 3.727 3.960 0.004 0.000 0.260 30 G C 1.013 175.911 174.900 -0.004 0.000 0.977 30 G CA 0.763 45.848 45.100 -0.025 0.000 0.641 30 G HN 1.664 nan 8.290 nan 0.000 0.533 31 V N 0.320 120.225 119.914 -0.015 0.000 2.515 31 V HA 0.052 4.175 4.120 0.004 0.000 0.250 31 V C 1.776 177.897 176.094 0.046 0.000 1.058 31 V CA 1.855 64.164 62.300 0.016 0.000 1.064 31 V CB -0.016 31.768 31.823 -0.064 0.000 0.675 31 V HN 0.449 nan 8.190 nan 0.000 0.461 32 V N 1.805 121.717 119.914 -0.003 0.000 2.479 32 V HA 0.527 4.650 4.120 0.004 0.000 0.281 32 V C 1.399 177.509 176.094 0.028 0.000 1.031 32 V CA 0.848 63.159 62.300 0.018 0.000 1.038 32 V CB -0.251 31.558 31.823 -0.024 0.000 0.981 32 V HN 0.728 nan 8.190 nan 0.000 0.478 33 G N 4.188 113.021 108.800 0.055 0.000 2.157 33 G HA2 -0.250 3.712 3.960 0.004 0.000 0.248 33 G HA3 -0.250 3.712 3.960 0.004 0.000 0.248 33 G C 0.244 175.153 174.900 0.015 0.000 0.979 33 G CA 0.326 45.441 45.100 0.026 0.000 0.650 33 G HN 0.712 nan 8.290 nan 0.000 0.529 34 R N 0.490 121.013 120.500 0.038 0.000 2.604 34 R HA 0.576 4.918 4.340 0.004 0.000 0.287 34 R C 0.690 176.962 176.300 -0.048 0.000 0.970 34 R CA -0.749 55.358 56.100 0.013 0.000 0.946 34 R CB 0.653 30.983 30.300 0.049 0.000 1.127 34 R HN 0.167 nan 8.270 nan 0.000 0.473 35 K N 2.381 122.722 120.400 -0.099 0.000 2.511 35 K HA 0.027 4.349 4.320 0.004 0.000 0.280 35 K C -0.611 175.845 176.600 -0.240 0.000 1.008 35 K CA 0.151 56.319 56.287 -0.199 0.000 1.050 35 K CB 0.534 32.945 32.500 -0.149 0.000 0.889 35 K HN 0.665 nan 8.250 nan 0.000 0.484 36 A N 3.261 125.792 122.820 -0.482 0.000 2.483 36 A HA 0.354 4.676 4.320 0.004 0.000 0.238 36 A C 1.083 178.452 177.584 -0.357 0.000 1.070 36 A CA 0.537 52.306 52.037 -0.446 0.000 0.770 36 A CB -0.313 18.225 19.000 -0.769 0.000 1.008 36 A HN 1.223 nan 8.150 nan 0.000 0.497 37 G N 0.875 109.384 108.800 -0.484 0.000 2.160 37 G HA2 -0.127 3.836 3.960 0.004 0.000 0.244 37 G HA3 -0.127 3.836 3.960 0.004 0.000 0.244 37 G C 0.479 174.980 174.900 -0.665 0.000 1.022 37 G CA 1.242 45.629 45.100 -1.187 0.000 0.741 37 G HN 2.266 nan 8.290 nan 0.000 0.508 38 T N -3.759 110.683 114.554 -0.187 0.000 3.275 38 T HA 0.681 5.033 4.350 0.004 0.000 0.298 38 T C 0.945 175.767 174.700 0.204 0.000 0.988 38 T CA 1.115 63.254 62.100 0.064 0.000 0.936 38 T CB 0.670 69.540 68.868 0.004 0.000 1.159 38 T HN 1.740 nan 8.240 nan 0.000 0.519 39 A N 1.675 124.700 122.820 0.342 0.000 2.548 39 A HA 0.670 4.992 4.320 0.004 0.000 0.247 39 A C 1.024 178.784 177.584 0.293 0.000 1.067 39 A CA -0.045 52.168 52.037 0.293 0.000 0.757 39 A CB -0.612 18.545 19.000 0.262 0.000 0.996 39 A HN 1.040 nan 8.150 nan 0.000 0.504 40 A N 2.338 125.271 122.820 0.187 0.000 2.540 40 A HA 0.478 4.800 4.320 0.004 0.000 0.239 40 A C 1.724 179.408 177.584 0.168 0.000 1.061 40 A CA 0.806 52.938 52.037 0.158 0.000 0.758 40 A CB -0.558 18.504 19.000 0.104 0.000 0.991 40 A HN 2.754 nan 8.150 nan 0.000 0.502 41 G N 0.733 109.622 108.800 0.148 0.000 2.225 41 G HA2 -0.254 3.708 3.960 0.004 0.000 0.254 41 G HA3 -0.254 3.708 3.960 0.004 0.000 0.254 41 G C 0.102 175.064 174.900 0.103 0.000 0.988 41 G CA 0.520 45.686 45.100 0.109 0.000 0.625 41 G HN 1.340 nan 8.290 nan 0.000 0.527 42 F N 2.855 122.809 119.950 0.006 0.000 2.408 42 F HA 0.627 5.156 4.527 0.002 0.000 0.344 42 F C 0.535 176.255 175.800 -0.135 0.000 1.112 42 F CA -0.181 57.739 58.000 -0.134 0.000 1.096 42 F CB 1.579 40.389 39.000 -0.317 0.000 1.129 42 F HN -0.044 nan 8.300 nan 0.000 0.486 43 T N 6.566 120.605 114.554 -0.859 0.000 2.747 43 T HA 0.222 4.574 4.350 0.004 0.000 0.301 43 T C -0.670 173.733 174.700 -0.495 0.000 0.952 43 T CA 0.061 61.882 62.100 -0.465 0.000 0.983 43 T CB -0.435 68.210 68.868 -0.373 0.000 0.930 43 T HN 0.333 nan 8.240 nan 0.000 0.494 44 Y N 1.908 122.242 120.300 0.056 0.000 2.300 44 Y HA 0.333 4.885 4.550 0.004 0.000 0.328 44 Y C 1.521 177.508 175.900 0.144 0.000 1.270 44 Y CA -0.686 57.570 58.100 0.260 0.000 1.352 44 Y CB 0.656 39.328 38.460 0.353 0.000 1.286 44 Y HN 0.640 nan 8.280 nan 0.000 0.536 45 S N 1.566 117.479 115.700 0.355 0.000 2.576 45 S HA 0.057 4.529 4.470 0.004 0.000 0.272 45 S C -1.982 172.764 174.600 0.243 0.000 1.352 45 S CA -0.991 57.350 58.200 0.236 0.000 1.021 45 S CB 0.825 64.163 63.200 0.230 0.000 0.887 45 S HN 0.467 nan 8.310 nan 0.000 0.542 46 P HA -0.138 nan 4.420 nan 0.000 0.216 46 P C 1.654 179.076 177.300 0.205 0.000 1.154 46 P CA 0.637 63.836 63.100 0.164 0.000 0.865 46 P CB -0.052 31.713 31.700 0.107 0.000 0.789 47 L N -0.357 120.979 121.223 0.189 0.000 2.017 47 L HA -0.134 4.208 4.340 0.004 0.000 0.208 47 L C 2.012 179.002 176.870 0.201 0.000 1.073 47 L CA 1.976 56.926 54.840 0.184 0.000 0.745 47 L CB -1.612 40.556 42.059 0.182 0.000 0.894 47 L HN -0.082 nan 8.230 nan 0.000 0.432 48 N N -2.276 116.579 118.700 0.258 0.000 2.188 48 N HA -0.273 4.469 4.740 0.004 0.000 0.184 48 N C 2.044 177.617 175.510 0.105 0.000 1.018 48 N CA 1.021 54.219 53.050 0.247 0.000 0.858 48 N CB -0.085 38.652 38.487 0.416 0.000 0.989 48 N HN 0.586 nan 8.380 nan 0.000 0.426 49 H N 0.538 119.649 119.070 0.068 0.000 2.293 49 H HA 0.013 4.572 4.556 0.004 0.000 0.300 49 H C 1.694 177.010 175.328 -0.020 0.000 1.082 49 H CA 2.094 58.135 56.048 -0.013 0.000 1.308 49 H CB -0.132 29.672 29.762 0.070 0.000 1.375 49 H HN 0.214 nan 8.280 nan 0.000 0.495 50 N N 0.025 118.768 118.700 0.071 0.000 2.223 50 N HA -0.166 4.577 4.740 0.004 0.000 0.185 50 N C 2.192 177.676 175.510 -0.043 0.000 1.016 50 N CA 1.371 54.430 53.050 0.015 0.000 0.863 50 N CB -0.556 37.999 38.487 0.114 0.000 0.983 50 N HN 0.600 nan 8.380 nan 0.000 0.429 51 S N -0.352 115.330 115.700 -0.029 0.000 2.356 51 S HA -0.077 4.395 4.470 0.004 0.000 0.223 51 S C 2.194 176.658 174.600 -0.227 0.000 1.032 51 S CA 1.368 59.530 58.200 -0.065 0.000 1.005 51 S CB -1.064 62.070 63.200 -0.110 0.000 0.867 51 S HN 0.324 nan 8.310 nan 0.000 0.449 52 G N 1.622 110.231 108.800 -0.317 0.000 2.422 52 G HA2 -0.124 3.838 3.960 0.004 0.000 0.218 52 G HA3 -0.124 3.838 3.960 0.004 0.000 0.218 52 G C 1.492 176.236 174.900 -0.260 0.000 1.146 52 G CA 0.719 45.604 45.100 -0.358 0.000 0.769 52 G HN 0.485 nan 8.290 nan 0.000 0.547 53 E N 0.792 120.825 120.200 -0.279 0.000 2.204 53 E HA -0.022 4.330 4.350 0.004 0.000 0.195 53 E C 2.623 179.174 176.600 -0.082 0.000 0.990 53 E CA 0.855 57.138 56.400 -0.196 0.000 0.821 53 E CB -0.237 29.324 29.700 -0.232 0.000 0.750 53 E HN 0.407 nan 8.360 nan 0.000 0.477 54 A N -0.302 122.503 122.820 -0.025 0.000 2.238 54 A HA 0.314 4.637 4.320 0.004 0.000 0.208 54 A C 1.558 179.222 177.584 0.133 0.000 1.177 54 A CA 1.002 53.080 52.037 0.068 0.000 0.804 54 A CB 0.036 19.116 19.000 0.134 0.000 0.823 54 A HN 0.255 nan 8.150 nan 0.000 0.482 55 G N -1.672 107.159 108.800 0.052 0.000 2.154 55 G HA2 -0.110 3.852 3.960 0.004 0.000 0.186 55 G HA3 -0.110 3.852 3.960 0.004 0.000 0.186 55 G C -0.047 174.837 174.900 -0.026 0.000 1.000 55 G CA -0.015 45.108 45.100 0.038 0.000 0.664 55 G HN 0.800 nan 8.290 nan 0.000 0.513 56 L N 1.805 122.831 121.223 -0.329 0.000 2.410 56 L HA 0.658 5.001 4.340 0.004 0.000 0.273 56 L C 0.221 176.687 176.870 -0.673 0.000 1.144 56 L CA -0.309 54.023 54.840 -0.845 0.000 0.863 56 L CB 1.325 42.512 42.059 -1.453 0.000 1.140 56 L HN 0.092 nan 8.230 nan 0.000 0.463 57 V N 5.536 125.127 119.914 -0.538 0.000 2.555 57 V HA 0.245 4.367 4.120 0.004 0.000 0.302 57 V C -0.541 175.329 176.094 -0.374 0.000 1.038 57 V CA -0.540 61.520 62.300 -0.400 0.000 0.887 57 V CB 1.691 33.410 31.823 -0.172 0.000 0.991 57 V HN 0.813 nan 8.190 nan 0.000 0.434 58 W N 3.740 124.956 121.300 -0.141 0.000 1.438 58 W HA 0.275 4.937 4.660 0.003 0.000 0.455 58 W C 1.263 177.723 176.519 -0.099 0.000 0.656 58 W CA -0.654 56.601 57.345 -0.150 0.000 2.049 58 W CB 0.227 29.578 29.460 -0.181 0.000 1.683 58 W HN 0.711 nan 8.180 nan 0.000 0.228 59 T N -1.940 112.700 114.554 0.143 0.000 2.802 59 T HA 0.268 4.620 4.350 0.004 0.000 0.305 59 T C 1.403 176.170 174.700 0.112 0.000 1.053 59 T CA -0.024 62.134 62.100 0.097 0.000 1.058 59 T CB 1.616 70.525 68.868 0.067 0.000 0.988 59 T HN 0.309 nan 8.240 nan 0.000 0.539 60 A N 1.066 123.925 122.820 0.066 0.000 1.908 60 A HA -0.095 4.228 4.320 0.004 0.000 0.218 60 A C 1.979 179.601 177.584 0.064 0.000 1.181 60 A CA 1.701 53.767 52.037 0.048 0.000 0.627 60 A CB -0.978 18.039 19.000 0.029 0.000 0.818 60 A HN 0.884 nan 8.150 nan 0.000 0.445 61 D N -0.258 120.189 120.400 0.079 0.000 2.310 61 D HA -0.067 4.576 4.640 0.004 0.000 0.212 61 D C 1.382 177.765 176.300 0.138 0.000 0.965 61 D CA 0.664 54.722 54.000 0.096 0.000 0.879 61 D CB -0.173 40.683 40.800 0.093 0.000 0.921 61 D HN 0.398 nan 8.370 nan 0.000 0.510 62 N N -0.091 118.708 118.700 0.165 0.000 2.368 62 N HA 0.079 4.821 4.740 0.004 0.000 0.178 62 N C 1.978 177.535 175.510 0.078 0.000 1.021 62 N CA 0.168 53.347 53.050 0.215 0.000 0.875 62 N CB 0.185 38.837 38.487 0.276 0.000 1.020 62 N HN 0.223 nan 8.380 nan 0.000 0.433 63 I N 0.497 121.130 120.570 0.106 0.000 2.252 63 I HA -0.186 3.986 4.170 0.004 0.000 0.245 63 I C 2.082 178.146 176.117 -0.088 0.000 1.102 63 I CA 0.664 61.889 61.300 -0.125 0.000 1.385 63 I CB -0.312 37.571 38.000 -0.194 0.000 1.064 63 I HN -0.129 nan 8.210 nan 0.000 0.414 64 V N 2.039 121.934 119.914 -0.031 0.000 2.255 64 V HA -0.179 3.943 4.120 0.004 0.000 0.247 64 V C -0.118 175.957 176.094 -0.032 0.000 1.051 64 V CA 2.385 64.674 62.300 -0.018 0.000 1.018 64 V CB -2.040 29.791 31.823 0.014 0.000 0.641 64 V HN 0.355 nan 8.190 nan 0.000 0.445 65 P HA -0.202 nan 4.420 nan 0.000 0.219 65 P C 1.625 178.878 177.300 -0.078 0.000 1.150 65 P CA 1.606 64.718 63.100 0.020 0.000 0.814 65 P CB -0.198 31.619 31.700 0.195 0.000 0.787 66 Y N 1.589 121.564 120.300 -0.543 0.000 2.151 66 Y HA -0.196 4.357 4.550 0.004 0.000 0.284 66 Y C 2.236 178.017 175.900 -0.198 0.000 1.166 66 Y CA 1.520 59.297 58.100 -0.538 0.000 1.163 66 Y CB -1.310 36.699 38.460 -0.752 0.000 0.974 66 Y HN -0.253 nan 8.280 nan 0.000 0.511 67 L N 0.125 121.165 121.223 -0.306 0.000 2.265 67 L HA -0.184 4.159 4.340 0.004 0.000 0.215 67 L C 2.704 179.404 176.870 -0.282 0.000 1.117 67 L CA 0.921 55.563 54.840 -0.329 0.000 0.782 67 L CB -0.802 41.197 42.059 -0.101 0.000 0.914 67 L HN 0.430 nan 8.230 nan 0.000 0.441 68 A N -1.432 121.269 122.820 -0.197 0.000 2.014 68 A HA -0.122 4.200 4.320 0.004 0.000 0.218 68 A C 0.746 178.233 177.584 -0.161 0.000 1.163 68 A CA 1.171 53.117 52.037 -0.152 0.000 0.652 68 A CB 0.043 19.001 19.000 -0.070 0.000 0.808 68 A HN 0.364 nan 8.150 nan 0.000 0.449 69 D N -2.738 117.562 120.400 -0.167 0.000 2.668 69 D HA 0.200 4.843 4.640 0.004 0.000 0.234 69 D C -2.555 173.701 176.300 -0.073 0.000 1.349 69 D CA -0.948 52.994 54.000 -0.097 0.000 0.889 69 D CB 0.773 41.569 40.800 -0.006 0.000 1.520 69 D HN -0.116 nan 8.370 nan 0.000 0.521 70 P HA -0.110 nan 4.420 nan 0.000 0.215 70 P C 1.278 178.704 177.300 0.209 0.000 1.157 70 P CA 1.006 64.011 63.100 -0.158 0.000 0.874 70 P CB 0.434 32.010 31.700 -0.206 0.000 0.790 71 N N -0.627 118.155 118.700 0.138 0.000 2.084 71 N HA -0.120 4.622 4.740 0.004 0.000 0.190 71 N C 1.735 177.348 175.510 0.173 0.000 1.030 71 N CA 1.690 54.838 53.050 0.164 0.000 0.849 71 N CB -1.076 37.475 38.487 0.107 0.000 1.012 71 N HN 0.059 nan 8.380 nan 0.000 0.423 72 A N 0.417 123.325 122.820 0.147 0.000 1.930 72 A HA -0.086 4.237 4.320 0.004 0.000 0.217 72 A C 2.119 179.812 177.584 0.182 0.000 1.175 72 A CA 0.789 52.905 52.037 0.133 0.000 0.627 72 A CB -0.871 18.190 19.000 0.102 0.000 0.815 72 A HN 0.293 nan 8.150 nan 0.000 0.443 73 F N 0.690 120.730 119.950 0.149 0.000 2.075 73 F HA -0.138 4.392 4.527 0.004 0.000 0.297 73 F C 1.901 177.855 175.800 0.257 0.000 1.113 73 F CA 1.844 59.976 58.000 0.220 0.000 1.218 73 F CB -0.248 38.936 39.000 0.307 0.000 0.984 73 F HN 0.135 nan 8.300 nan 0.000 0.472 74 L N 0.161 121.618 121.223 0.390 0.000 2.083 74 L HA -0.221 4.121 4.340 0.004 0.000 0.209 74 L C 2.408 179.362 176.870 0.140 0.000 1.083 74 L CA 1.558 56.558 54.840 0.267 0.000 0.752 74 L CB -0.725 41.549 42.059 0.358 0.000 0.899 74 L HN 0.097 nan 8.230 nan 0.000 0.433 75 K N 0.171 120.643 120.400 0.120 0.000 2.057 75 K HA -0.214 4.108 4.320 0.004 0.000 0.207 75 K C 2.180 178.790 176.600 0.016 0.000 1.049 75 K CA 1.247 57.577 56.287 0.071 0.000 0.931 75 K CB -0.106 32.435 32.500 0.068 0.000 0.714 75 K HN 0.173 nan 8.250 nan 0.000 0.440 76 K N 0.599 120.985 120.400 -0.023 0.000 2.097 76 K HA -0.161 4.161 4.320 0.004 0.000 0.205 76 K C 2.026 178.550 176.600 -0.126 0.000 1.050 76 K CA 1.129 57.369 56.287 -0.077 0.000 0.938 76 K CB -0.137 32.307 32.500 -0.093 0.000 0.718 76 K HN 0.050 nan 8.250 nan 0.000 0.442 77 F N 1.673 121.435 119.950 -0.313 0.000 2.075 77 F HA -0.173 4.357 4.527 0.005 0.000 0.297 77 F C 1.767 177.467 175.800 -0.166 0.000 1.113 77 F CA 1.418 59.236 58.000 -0.303 0.000 1.218 77 F CB -0.204 38.556 39.000 -0.400 0.000 0.984 77 F HN -0.048 nan 8.300 nan 0.000 0.472 78 L N -0.425 120.794 121.223 -0.006 0.000 2.083 78 L HA -0.222 4.120 4.340 0.004 0.000 0.209 78 L C 2.361 179.151 176.870 -0.133 0.000 1.083 78 L CA 1.779 56.581 54.840 -0.062 0.000 0.752 78 L CB -1.030 41.064 42.059 0.058 0.000 0.899 78 L HN 0.174 nan 8.230 nan 0.000 0.433 79 T N -0.925 113.568 114.554 -0.102 0.000 2.746 79 T HA -0.201 4.151 4.350 0.004 0.000 0.267 79 T C 1.707 176.327 174.700 -0.133 0.000 1.039 79 T CA 1.299 63.344 62.100 -0.092 0.000 1.142 79 T CB -0.152 68.681 68.868 -0.059 0.000 0.866 79 T HN 0.369 nan 8.240 nan 0.000 0.444 80 E N 0.440 120.526 120.200 -0.189 0.000 2.268 80 E HA -0.060 4.292 4.350 0.004 0.000 0.195 80 E C 1.727 178.181 176.600 -0.243 0.000 0.995 80 E CA 0.573 56.850 56.400 -0.204 0.000 0.836 80 E CB 0.120 29.685 29.700 -0.225 0.000 0.763 80 E HN 0.137 nan 8.360 nan 0.000 0.491 81 K N -0.333 119.874 120.400 -0.321 0.000 2.505 81 K HA 0.050 4.372 4.320 0.004 0.000 0.192 81 K C 0.908 177.414 176.600 -0.157 0.000 1.025 81 K CA 0.640 56.764 56.287 -0.272 0.000 1.086 81 K CB 0.363 32.657 32.500 -0.343 0.000 0.840 81 K HN 0.256 nan 8.250 nan 0.000 0.514 82 G N 1.818 110.543 108.800 -0.124 0.000 2.160 82 G HA2 -0.307 3.655 3.960 0.004 0.000 0.251 82 G HA3 -0.307 3.655 3.960 0.004 0.000 0.251 82 G C 0.286 175.149 174.900 -0.062 0.000 1.008 82 G CA 0.383 45.435 45.100 -0.080 0.000 0.724 82 G HN 0.384 nan 8.290 nan 0.000 0.514 83 K N -0.311 120.049 120.400 -0.068 0.000 2.896 83 K HA 0.583 4.905 4.320 0.004 0.000 0.210 83 K C 1.991 178.579 176.600 -0.021 0.000 1.116 83 K CA 0.256 56.520 56.287 -0.039 0.000 1.050 83 K CB 0.514 32.992 32.500 -0.037 0.000 0.812 83 K HN 0.350 nan 8.250 nan 0.000 0.462 84 A N 1.892 124.698 122.820 -0.024 0.000 2.024 84 A HA -0.211 4.112 4.320 0.004 0.000 0.220 84 A C 1.677 179.265 177.584 0.007 0.000 1.164 84 A CA 2.009 54.041 52.037 -0.008 0.000 0.643 84 A CB -0.297 18.696 19.000 -0.012 0.000 0.806 84 A HN 0.529 nan 8.150 nan 0.000 0.451 85 D N -0.657 119.746 120.400 0.005 0.000 2.378 85 D HA -0.129 4.513 4.640 0.004 0.000 0.227 85 D C 1.303 177.617 176.300 0.025 0.000 1.012 85 D CA 0.792 54.800 54.000 0.013 0.000 0.905 85 D CB -0.401 40.405 40.800 0.009 0.000 0.895 85 D HN 0.629 nan 8.370 nan 0.000 0.532 86 Q N -0.691 119.127 119.800 0.029 0.000 2.247 86 Q HA 0.348 4.690 4.340 0.004 0.000 0.211 86 Q C 1.045 177.082 176.000 0.062 0.000 0.861 86 Q CA 0.210 56.041 55.803 0.048 0.000 0.949 86 Q CB 0.975 29.741 28.738 0.048 0.000 1.115 86 Q HN 0.350 nan 8.270 nan 0.000 0.507 87 A N 0.380 123.232 122.820 0.053 0.000 2.423 87 A HA 0.229 4.551 4.320 0.004 0.000 0.246 87 A C 0.604 178.226 177.584 0.064 0.000 1.278 87 A CA -0.167 51.909 52.037 0.065 0.000 0.903 87 A CB 0.447 19.478 19.000 0.052 0.000 0.997 87 A HN 0.055 nan 8.150 nan 0.000 0.510 88 V N 0.694 120.642 119.914 0.056 0.000 2.637 88 V HA 0.509 4.632 4.120 0.004 0.000 0.296 88 V C 1.152 177.283 176.094 0.063 0.000 1.046 88 V CA 0.871 63.201 62.300 0.051 0.000 1.066 88 V CB -0.031 31.816 31.823 0.041 0.000 0.968 88 V HN 1.199 nan 8.190 nan 0.000 0.483 89 G N 3.407 112.243 108.800 0.060 0.000 2.627 89 G HA2 0.136 4.098 3.960 0.004 0.000 0.214 89 G HA3 0.136 4.098 3.960 0.004 0.000 0.214 89 G C -0.668 174.282 174.900 0.083 0.000 1.331 89 G CA -0.177 44.963 45.100 0.066 0.000 0.891 89 G HN 1.873 nan 8.290 nan 0.000 0.539 90 V N -3.338 116.631 119.914 0.090 0.000 3.141 90 V HA 0.975 5.097 4.120 0.004 0.000 0.312 90 V C 0.791 176.963 176.094 0.130 0.000 1.157 90 V CA 0.395 62.759 62.300 0.105 0.000 1.041 90 V CB 1.362 33.236 31.823 0.085 0.000 1.071 90 V HN 2.384 nan 8.190 nan 0.000 0.441 91 T N -0.198 114.450 114.554 0.156 0.000 2.788 91 T HA 0.426 4.778 4.350 0.004 0.000 0.287 91 T C 0.000 174.795 174.700 0.158 0.000 1.007 91 T CA -0.499 61.716 62.100 0.192 0.000 1.005 91 T CB 0.487 69.500 68.868 0.242 0.000 1.012 91 T HN 0.842 nan 8.240 nan 0.000 0.530 92 K N 1.446 121.953 120.400 0.178 0.000 2.218 92 K HA 0.246 4.568 4.320 0.004 0.000 0.276 92 K C 0.276 176.953 176.600 0.129 0.000 1.022 92 K CA -0.672 55.700 56.287 0.141 0.000 0.946 92 K CB 0.345 32.941 32.500 0.159 0.000 1.000 92 K HN 0.553 nan 8.250 nan 0.000 0.468 93 M N 0.963 120.617 119.600 0.090 0.000 2.259 93 M HA -0.174 4.309 4.480 0.004 0.000 0.188 93 M C -0.719 175.639 176.300 0.097 0.000 0.665 93 M CA 0.978 56.320 55.300 0.071 0.000 0.464 93 M CB -2.758 29.866 32.600 0.040 0.000 1.063 93 M HN 0.646 nan 8.290 nan 0.000 0.912 94 T N 1.141 115.758 114.554 0.104 0.000 2.870 94 T HA 0.493 4.846 4.350 0.004 0.000 0.300 94 T C -0.318 174.475 174.700 0.155 0.000 0.989 94 T CA -0.128 62.041 62.100 0.115 0.000 1.139 94 T CB 0.914 69.830 68.868 0.080 0.000 0.920 94 T HN 0.334 nan 8.240 nan 0.000 0.537 95 F N 2.409 122.343 119.950 -0.027 0.000 2.565 95 F HA 0.580 5.109 4.527 0.005 0.000 0.313 95 F C -0.712 175.038 175.800 -0.084 0.000 1.091 95 F CA -1.138 56.835 58.000 -0.045 0.000 0.915 95 F CB 1.538 40.516 39.000 -0.037 0.000 1.208 95 F HN 0.346 nan 8.300 nan 0.000 0.453 96 K N 5.597 125.476 120.400 -0.869 0.000 2.324 96 K HA 0.625 4.947 4.320 0.004 0.000 0.253 96 K C -1.966 174.069 176.600 -0.941 0.000 0.932 96 K CA -1.128 54.745 56.287 -0.690 0.000 0.799 96 K CB 2.645 34.921 32.500 -0.375 0.000 1.154 96 K HN 0.541 nan 8.250 nan 0.000 0.425 97 L N 2.463 123.375 121.223 -0.518 0.000 2.342 97 L HA 0.395 4.738 4.340 0.004 0.000 0.276 97 L C 0.465 177.232 176.870 -0.172 0.000 0.997 97 L CA 0.152 54.810 54.840 -0.303 0.000 0.838 97 L CB 1.269 43.277 42.059 -0.085 0.000 1.224 97 L HN 0.856 nan 8.230 nan 0.000 0.416 98 A N 4.085 126.820 122.820 -0.142 0.000 1.897 98 A HA -0.053 4.270 4.320 0.004 0.000 0.215 98 A C 1.069 178.621 177.584 -0.052 0.000 1.181 98 A CA 0.676 52.659 52.037 -0.091 0.000 0.620 98 A CB -0.487 18.467 19.000 -0.076 0.000 0.821 98 A HN 0.757 nan 8.150 nan 0.000 0.443 99 N N 0.785 119.462 118.700 -0.039 0.000 2.434 99 N HA -0.063 4.680 4.740 0.004 0.000 0.268 99 N C 0.713 176.215 175.510 -0.012 0.000 1.256 99 N CA 0.502 53.540 53.050 -0.019 0.000 0.914 99 N CB 0.737 39.218 38.487 -0.010 0.000 1.088 99 N HN 0.590 nan 8.380 nan 0.000 0.478 100 E N 2.870 123.066 120.200 -0.007 0.000 2.047 100 E HA -0.265 4.087 4.350 0.004 0.000 0.191 100 E C 1.104 177.707 176.600 0.006 0.000 0.987 100 E CA 1.005 57.405 56.400 -0.000 0.000 0.799 100 E CB 0.140 29.843 29.700 0.005 0.000 0.752 100 E HN 0.641 nan 8.360 nan 0.000 0.449 101 Q N 0.738 120.542 119.800 0.007 0.000 2.084 101 Q HA -0.190 4.152 4.340 0.004 0.000 0.202 101 Q C 1.991 177.998 176.000 0.013 0.000 0.978 101 Q CA 1.874 57.683 55.803 0.010 0.000 0.844 101 Q CB -0.049 28.694 28.738 0.008 0.000 0.898 101 Q HN 0.357 nan 8.270 nan 0.000 0.426 102 Q N -0.601 119.206 119.800 0.011 0.000 2.124 102 Q HA -0.151 4.191 4.340 0.004 0.000 0.202 102 Q C 2.186 178.202 176.000 0.025 0.000 0.977 102 Q CA 1.398 57.212 55.803 0.018 0.000 0.850 102 Q CB -0.089 28.660 28.738 0.018 0.000 0.901 102 Q HN 0.335 nan 8.270 nan 0.000 0.429 103 R N 0.703 121.213 120.500 0.017 0.000 2.081 103 R HA -0.110 4.232 4.340 0.004 0.000 0.235 103 R C 2.213 178.525 176.300 0.020 0.000 1.131 103 R CA 1.273 57.383 56.100 0.016 0.000 0.960 103 R CB -0.093 30.206 30.300 -0.002 0.000 0.856 103 R HN 0.146 nan 8.270 nan 0.000 0.436 104 K N 0.333 120.744 120.400 0.018 0.000 2.057 104 K HA -0.147 4.175 4.320 0.004 0.000 0.207 104 K C 1.626 178.243 176.600 0.029 0.000 1.049 104 K CA 1.604 57.903 56.287 0.021 0.000 0.931 104 K CB -0.061 32.451 32.500 0.020 0.000 0.714 104 K HN 0.137 nan 8.250 nan 0.000 0.440 105 D N 0.453 120.873 120.400 0.032 0.000 2.117 105 D HA -0.127 4.515 4.640 0.004 0.000 0.198 105 D C 1.899 178.240 176.300 0.069 0.000 0.982 105 D CA 0.712 54.737 54.000 0.041 0.000 0.828 105 D CB -0.393 40.424 40.800 0.029 0.000 0.967 105 D HN -0.078 nan 8.370 nan 0.000 0.464 106 V N 0.501 120.459 119.914 0.073 0.000 2.490 106 V HA -0.184 3.939 4.120 0.004 0.000 0.250 106 V C 2.313 178.476 176.094 0.115 0.000 1.061 106 V CA 1.109 63.485 62.300 0.126 0.000 1.064 106 V CB -0.084 31.820 31.823 0.135 0.000 0.670 106 V HN 0.009 nan 8.190 nan 0.000 0.461 107 V N 0.334 120.280 119.914 0.055 0.000 2.427 107 V HA -0.191 3.931 4.120 0.004 0.000 0.248 107 V C 2.751 178.849 176.094 0.006 0.000 1.051 107 V CA 1.883 64.191 62.300 0.014 0.000 1.048 107 V CB -1.096 30.726 31.823 -0.002 0.000 0.666 107 V HN 0.629 nan 8.190 nan 0.000 0.456 108 A N -0.834 122.001 122.820 0.026 0.000 1.908 108 A HA -0.291 4.031 4.320 0.004 0.000 0.218 108 A C 2.159 179.744 177.584 0.003 0.000 1.181 108 A CA 2.157 54.202 52.037 0.014 0.000 0.627 108 A CB -0.787 18.231 19.000 0.029 0.000 0.818 108 A HN 0.640 nan 8.150 nan 0.000 0.445 109 Y N 0.543 120.796 120.300 -0.079 0.000 2.224 109 Y HA -0.137 4.416 4.550 0.004 0.000 0.289 109 Y C 1.937 177.716 175.900 -0.202 0.000 1.146 109 Y CA 1.693 59.712 58.100 -0.135 0.000 1.182 109 Y CB -0.258 38.121 38.460 -0.135 0.000 0.983 109 Y HN 0.226 nan 8.280 nan 0.000 0.524 110 L N -0.420 120.688 121.223 -0.191 0.000 2.127 110 L HA -0.240 4.102 4.340 0.004 0.000 0.211 110 L C 2.668 179.377 176.870 -0.268 0.000 1.089 110 L CA 1.129 55.809 54.840 -0.268 0.000 0.757 110 L CB -0.947 41.035 42.059 -0.129 0.000 0.899 110 L HN 0.330 nan 8.230 nan 0.000 0.434 111 A N -0.111 122.591 122.820 -0.197 0.000 2.067 111 A HA -0.162 4.160 4.320 0.004 0.000 0.219 111 A C 2.320 179.784 177.584 -0.201 0.000 1.158 111 A CA 1.777 53.721 52.037 -0.155 0.000 0.661 111 A CB -0.735 18.209 19.000 -0.094 0.000 0.801 111 A HN 0.521 nan 8.150 nan 0.000 0.452 112 T N -2.414 111.953 114.554 -0.312 0.000 3.113 112 T HA 0.158 4.510 4.350 0.004 0.000 0.256 112 T C 1.504 175.997 174.700 -0.346 0.000 1.131 112 T CA 0.673 62.580 62.100 -0.323 0.000 1.074 112 T CB -0.447 68.179 68.868 -0.402 0.000 0.944 112 T HN 0.329 nan 8.240 nan 0.000 0.516 113 L N -0.837 120.164 121.223 -0.369 0.000 2.291 113 L HA 0.331 4.673 4.340 0.004 0.000 0.214 113 L C 1.319 178.082 176.870 -0.178 0.000 1.120 113 L CA 0.738 55.392 54.840 -0.310 0.000 0.799 113 L CB -0.203 41.664 42.059 -0.320 0.000 0.925 113 L HN 0.223 nan 8.230 nan 0.000 0.446 114 K N 0.000 120.312 120.400 -0.146 0.000 2.780 114 K HA 0.000 4.322 4.320 0.004 0.000 0.191 114 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 114 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543