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 3cx5_1_K DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTPVS LAASLGDRVT IScRASQDIN NFLNWYQQKP DGTIKLLIYY DATA SEQUENCE TSRLHAGVPS RFSGSGSGTD YSLTISNLEP EDIATYFcQH HIKFPWTFGA DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.327 176.300 0.045 0.000 2.045 1 D CA 0.000 54.041 54.000 0.068 0.000 0.868 1 D CB 0.000 40.848 40.800 0.081 0.000 0.688 2 I N 2.067 122.651 120.570 0.023 0.000 2.648 2 I HA 0.119 4.289 4.170 0.000 0.000 0.284 2 I C 0.933 177.046 176.117 -0.007 0.000 1.153 2 I CA 0.292 61.543 61.300 -0.082 0.000 1.426 2 I CB 0.276 38.030 38.000 -0.409 0.000 1.381 2 I HN 0.222 nan 8.210 nan 0.000 0.571 3 E N 6.187 126.381 120.200 -0.011 0.000 2.234 3 E HA 0.647 4.997 4.350 0.000 0.000 0.266 3 E C -1.581 175.034 176.600 0.025 0.000 0.877 3 E CA -0.950 55.472 56.400 0.036 0.000 0.758 3 E CB 1.706 31.434 29.700 0.046 0.000 1.170 3 E HN 0.180 nan 8.360 nan 0.000 0.415 4 L N 1.855 123.109 121.223 0.052 0.000 2.334 4 L HA 0.420 4.761 4.340 0.000 0.000 0.275 4 L C 0.043 176.949 176.870 0.060 0.000 1.036 4 L CA -0.309 54.557 54.840 0.043 0.000 0.807 4 L CB 1.857 43.933 42.059 0.029 0.000 1.231 4 L HN 0.621 nan 8.230 nan 0.000 0.438 5 T N 1.970 116.558 114.554 0.058 0.000 2.864 5 T HA 0.378 4.728 4.350 0.000 0.000 0.310 5 T C -0.323 174.422 174.700 0.076 0.000 1.040 5 T CA -0.614 61.524 62.100 0.064 0.000 0.977 5 T CB 0.663 69.563 68.868 0.053 0.000 0.976 5 T HN 0.443 nan 8.240 nan 0.000 0.459 6 Q N 1.698 121.548 119.800 0.082 0.000 2.293 6 Q HA 0.603 4.943 4.340 0.000 0.000 0.251 6 Q C 0.049 176.100 176.000 0.086 0.000 0.930 6 Q CA -0.417 55.448 55.803 0.103 0.000 0.893 6 Q CB 1.405 30.206 28.738 0.106 0.000 1.215 6 Q HN 0.586 nan 8.270 nan 0.000 0.425 7 T N 1.796 116.408 114.554 0.095 0.000 3.012 7 T HA 0.386 4.736 4.350 0.000 0.000 0.330 7 T C -2.817 171.915 174.700 0.053 0.000 1.321 7 T CA -1.600 60.537 62.100 0.062 0.000 1.067 7 T CB 1.610 70.508 68.868 0.050 0.000 1.235 7 T HN 0.316 nan 8.240 nan 0.000 0.479 8 P HA 0.232 nan 4.420 nan 0.000 0.276 8 P C -0.060 177.253 177.300 0.022 0.000 1.230 8 P CA -0.256 62.855 63.100 0.018 0.000 0.776 8 P CB 0.680 32.381 31.700 0.002 0.000 0.888 9 V N 3.258 123.187 119.914 0.024 0.000 2.415 9 V HA -0.062 4.058 4.120 0.000 0.000 0.252 9 V C 0.717 176.820 176.094 0.015 0.000 1.043 9 V CA 0.587 62.901 62.300 0.023 0.000 1.149 9 V CB -1.863 29.976 31.823 0.027 0.000 1.143 9 V HN 0.766 nan 8.190 nan 0.000 0.478 10 S N 3.191 118.897 115.700 0.009 0.000 3.530 10 S HA -0.163 4.307 4.470 0.000 0.000 0.472 10 S C -0.528 174.077 174.600 0.008 0.000 0.818 10 S CA 0.110 58.315 58.200 0.008 0.000 1.367 10 S CB -0.773 62.434 63.200 0.011 0.000 0.912 10 S HN 0.635 nan 8.310 nan 0.000 0.672 11 L N 2.394 123.617 121.223 -0.000 0.000 2.341 11 L HA 0.864 5.204 4.340 0.000 0.000 0.278 11 L C 0.273 177.138 176.870 -0.009 0.000 1.005 11 L CA -0.013 54.824 54.840 -0.005 0.000 0.818 11 L CB 1.429 43.482 42.059 -0.010 0.000 1.259 11 L HN 0.591 nan 8.230 nan 0.000 0.418 12 A N 3.610 126.427 122.820 -0.004 0.000 2.332 12 A HA 0.876 5.196 4.320 0.000 0.000 0.258 12 A C -0.280 177.295 177.584 -0.016 0.000 1.087 12 A CA 0.346 52.380 52.037 -0.005 0.000 0.802 12 A CB 0.425 19.426 19.000 0.002 0.000 1.042 12 A HN 1.268 nan 8.150 nan 0.000 0.489 13 A N 0.196 123.005 122.820 -0.018 0.000 2.609 13 A HA 0.697 5.018 4.320 0.000 0.000 0.291 13 A C -0.117 177.454 177.584 -0.022 0.000 1.096 13 A CA -0.377 51.643 52.037 -0.028 0.000 0.684 13 A CB 0.549 19.521 19.000 -0.047 0.000 1.282 13 A HN 1.031 nan 8.150 nan 0.000 0.412 14 S N -0.112 115.573 115.700 -0.025 0.000 2.617 14 S HA 0.379 4.849 4.470 0.000 0.000 0.269 14 S C 1.028 175.613 174.600 -0.025 0.000 1.292 14 S CA -0.443 57.745 58.200 -0.020 0.000 1.010 14 S CB 0.698 63.886 63.200 -0.020 0.000 0.944 14 S HN 0.536 nan 8.310 nan 0.000 0.536 15 L N 1.669 122.882 121.223 -0.018 0.000 2.217 15 L HA 0.136 4.476 4.340 0.000 0.000 0.211 15 L C 2.103 178.957 176.870 -0.026 0.000 1.107 15 L CA 1.152 55.981 54.840 -0.019 0.000 0.783 15 L CB -0.839 41.216 42.059 -0.007 0.000 0.919 15 L HN 0.809 nan 8.230 nan 0.000 0.442 16 G N -0.103 108.682 108.800 -0.025 0.000 3.574 16 G HA2 0.355 4.315 3.960 0.000 0.000 0.262 16 G HA3 0.355 4.315 3.960 0.000 0.000 0.262 16 G C -0.604 174.275 174.900 -0.035 0.000 1.231 16 G CA 0.174 45.257 45.100 -0.027 0.000 1.608 16 G HN 0.515 nan 8.290 nan 0.000 0.628 17 D N -2.198 118.174 120.400 -0.047 0.000 2.879 17 D HA 0.355 4.995 4.640 0.000 0.000 0.346 17 D C 0.024 176.277 176.300 -0.079 0.000 1.390 17 D CA -1.096 52.870 54.000 -0.057 0.000 0.838 17 D CB 0.543 41.313 40.800 -0.050 0.000 1.416 17 D HN 0.255 nan 8.370 nan 0.000 0.493 18 R N -0.375 120.071 120.500 -0.089 0.000 2.810 18 R HA 0.891 5.231 4.340 0.000 0.000 0.245 18 R C -1.266 174.960 176.300 -0.124 0.000 1.168 18 R CA -1.076 54.952 56.100 -0.121 0.000 1.096 18 R CB 1.491 31.718 30.300 -0.121 0.000 1.259 18 R HN 0.464 nan 8.270 nan 0.000 0.518 19 V N -0.436 119.382 119.914 -0.160 0.000 3.048 19 V HA 0.481 4.601 4.120 0.000 0.000 0.303 19 V C -1.649 174.334 176.094 -0.186 0.000 1.214 19 V CA -0.353 61.851 62.300 -0.160 0.000 0.984 19 V CB 2.862 34.580 31.823 -0.175 0.000 1.054 19 V HN 0.973 nan 8.190 nan 0.000 0.430 20 T N 7.179 121.641 114.554 -0.153 0.000 3.008 20 T HA 0.558 4.908 4.350 0.000 0.000 0.328 20 T C -0.335 174.293 174.700 -0.121 0.000 1.020 20 T CA -0.079 61.929 62.100 -0.153 0.000 1.043 20 T CB 0.514 69.315 68.868 -0.112 0.000 1.010 20 T HN 0.536 nan 8.240 nan 0.000 0.466 21 I N 2.458 122.933 120.570 -0.159 0.000 2.970 21 I HA 0.629 4.800 4.170 0.000 0.000 0.310 21 I C 0.652 176.802 176.117 0.055 0.000 1.010 21 I CA -0.508 60.762 61.300 -0.051 0.000 1.228 21 I CB 1.238 39.208 38.000 -0.050 0.000 1.433 21 I HN 0.638 nan 8.210 nan 0.000 0.573 22 S N 1.894 117.723 115.700 0.215 0.000 2.550 22 S HA 0.631 5.101 4.470 0.000 0.000 0.270 22 S C -1.290 173.513 174.600 0.338 0.000 1.145 22 S CA -0.846 57.532 58.200 0.298 0.000 0.852 22 S CB 1.543 64.833 63.200 0.150 0.000 1.119 22 S HN 0.625 nan 8.310 nan 0.000 0.465 23 c N 1.363 120.171 118.600 0.347 0.000 2.563 23 c HA 0.835 5.405 4.570 0.000 0.000 0.314 23 c C -0.169 174.032 174.090 0.185 0.000 1.199 23 c CA -0.597 55.848 56.329 0.194 0.000 1.564 23 c CB 1.507 44.031 42.510 0.024 0.000 2.173 23 c HN 1.012 nan 8.230 nan 0.000 0.485 24 R N 1.784 122.354 120.500 0.117 0.000 2.483 24 R HA 0.644 4.984 4.340 0.000 0.000 0.303 24 R C -0.574 175.765 176.300 0.065 0.000 0.987 24 R CA -0.050 56.109 56.100 0.099 0.000 0.881 24 R CB 1.177 31.517 30.300 0.066 0.000 1.177 24 R HN 0.927 nan 8.270 nan 0.000 0.451 25 A N 1.875 124.733 122.820 0.064 0.000 2.316 25 A HA 0.235 4.555 4.320 0.000 0.000 0.284 25 A C 0.951 178.532 177.584 -0.004 0.000 1.115 25 A CA -0.262 51.778 52.037 0.005 0.000 0.812 25 A CB 0.977 19.954 19.000 -0.037 0.000 1.064 25 A HN 0.901 nan 8.150 nan 0.000 0.489 26 S N 0.412 116.097 115.700 -0.024 0.000 2.603 26 S HA 0.078 4.548 4.470 0.000 0.000 0.229 26 S C 0.480 175.065 174.600 -0.025 0.000 0.972 26 S CA 0.926 59.116 58.200 -0.016 0.000 0.935 26 S CB -0.289 62.903 63.200 -0.013 0.000 0.769 26 S HN 0.805 nan 8.310 nan 0.000 0.536 27 Q N -0.238 119.537 119.800 -0.040 0.000 2.707 27 Q HA 0.321 4.661 4.340 0.000 0.000 0.307 27 Q C -2.234 173.754 176.000 -0.020 0.000 0.934 27 Q CA -0.816 54.966 55.803 -0.035 0.000 0.753 27 Q CB 1.404 30.107 28.738 -0.059 0.000 1.478 27 Q HN 0.228 nan 8.270 nan 0.000 0.458 28 D N 0.913 121.311 120.400 -0.004 0.000 2.325 28 D HA 0.180 4.820 4.640 0.000 0.000 0.251 28 D C 0.756 177.074 176.300 0.031 0.000 1.196 28 D CA -0.016 53.998 54.000 0.023 0.000 0.866 28 D CB 0.539 41.353 40.800 0.023 0.000 1.101 28 D HN 0.518 nan 8.370 nan 0.000 0.476 29 I N 0.840 121.445 120.570 0.058 0.000 3.860 29 I HA 0.228 4.398 4.170 0.000 0.000 0.319 29 I C 0.499 176.680 176.117 0.106 0.000 1.279 29 I CA -0.413 60.918 61.300 0.052 0.000 1.220 29 I CB -0.489 37.487 38.000 -0.040 0.000 1.027 29 I HN 0.504 nan 8.210 nan 0.000 0.428 30 N N 3.073 121.816 118.700 0.072 0.000 2.708 30 N HA -0.278 4.462 4.740 0.000 0.000 0.255 30 N C -0.043 175.265 175.510 -0.338 0.000 1.046 30 N CA 0.699 53.717 53.050 -0.055 0.000 0.715 30 N CB -0.806 37.682 38.487 0.003 0.000 0.895 30 N HN 0.726 nan 8.380 nan 0.000 0.545 31 N N -1.917 116.687 118.700 -0.160 0.000 2.895 31 N HA -0.248 4.492 4.740 0.000 0.000 0.237 31 N C -0.659 174.487 175.510 -0.608 0.000 0.934 31 N CA 1.661 54.477 53.050 -0.390 0.000 0.984 31 N CB -0.989 37.089 38.487 -0.682 0.000 1.089 31 N HN 0.373 nan 8.380 nan 0.000 0.604 32 F N 1.140 120.891 119.950 -0.332 0.000 2.677 32 F HA 0.345 4.872 4.527 0.000 0.000 0.358 32 F C 0.394 175.755 175.800 -0.731 0.000 1.266 32 F CA -0.081 57.582 58.000 -0.562 0.000 1.262 32 F CB -0.193 38.389 39.000 -0.697 0.000 1.684 32 F HN 0.067 nan 8.300 nan 0.000 0.671 33 L N 2.197 123.215 121.223 -0.341 0.000 2.410 33 L HA 0.509 4.849 4.340 0.000 0.000 0.270 33 L C -0.986 175.805 176.870 -0.132 0.000 0.983 33 L CA -0.382 54.240 54.840 -0.362 0.000 0.822 33 L CB 1.641 43.254 42.059 -0.743 0.000 1.285 33 L HN 0.260 nan 8.230 nan 0.000 0.409 34 N N 3.004 121.619 118.700 -0.142 0.000 2.402 34 N HA 0.641 5.382 4.740 0.000 0.000 0.294 34 N C -1.890 173.444 175.510 -0.292 0.000 1.203 34 N CA -0.587 52.403 53.050 -0.101 0.000 0.838 34 N CB 1.337 39.752 38.487 -0.120 0.000 1.306 34 N HN 0.416 nan 8.380 nan 0.000 0.510 35 W N 0.860 122.049 121.300 -0.186 0.000 2.702 35 W HA 0.469 5.129 4.660 0.000 0.000 0.331 35 W C -1.079 175.271 176.519 -0.282 0.000 1.049 35 W CA -0.431 56.884 57.345 -0.050 0.000 1.230 35 W CB 0.839 30.345 29.460 0.077 0.000 1.408 35 W HN 0.386 nan 8.180 nan 0.000 0.492 36 Y N 0.895 121.424 120.300 0.382 0.000 2.562 36 Y HA 0.443 4.993 4.550 0.000 0.000 0.343 36 Y C -0.171 175.825 175.900 0.160 0.000 1.025 36 Y CA -1.363 56.874 58.100 0.228 0.000 1.082 36 Y CB 2.254 40.837 38.460 0.204 0.000 1.264 36 Y HN 0.284 nan 8.280 nan 0.000 0.478 37 Q N 2.384 122.275 119.800 0.152 0.000 2.327 37 Q HA 0.235 4.575 4.340 0.000 0.000 0.270 37 Q C -1.403 174.603 176.000 0.010 0.000 1.022 37 Q CA -0.763 54.963 55.803 -0.128 0.000 0.773 37 Q CB 1.511 30.072 28.738 -0.296 0.000 1.251 37 Q HN 0.681 nan 8.270 nan 0.000 0.457 38 Q N 4.849 124.695 119.800 0.078 0.000 2.466 38 Q HA 0.204 4.544 4.340 0.000 0.000 0.242 38 Q C -0.846 175.194 176.000 0.067 0.000 1.046 38 Q CA -0.512 55.360 55.803 0.114 0.000 0.841 38 Q CB 0.722 29.620 28.738 0.266 0.000 1.193 38 Q HN 0.467 nan 8.270 nan 0.000 0.508 39 K N 3.648 124.067 120.400 0.032 0.000 2.336 39 K HA 0.059 4.379 4.320 0.000 0.000 0.262 39 K C -1.744 174.885 176.600 0.048 0.000 0.992 39 K CA -1.478 54.831 56.287 0.035 0.000 0.927 39 K CB 0.280 32.796 32.500 0.027 0.000 0.956 39 K HN 0.398 nan 8.250 nan 0.000 0.495 40 P HA -0.206 nan 4.420 nan 0.000 0.216 40 P C 0.641 177.962 177.300 0.036 0.000 1.150 40 P CA 1.484 64.613 63.100 0.049 0.000 0.843 40 P CB 0.103 31.831 31.700 0.047 0.000 0.787 41 D N -2.065 118.353 120.400 0.030 0.000 2.371 41 D HA -0.050 4.590 4.640 0.000 0.000 0.221 41 D C 1.449 177.758 176.300 0.014 0.000 0.986 41 D CA 1.265 55.278 54.000 0.021 0.000 0.899 41 D CB -0.456 40.355 40.800 0.018 0.000 0.902 41 D HN 0.293 nan 8.370 nan 0.000 0.530 42 G N -0.044 108.766 108.800 0.017 0.000 2.259 42 G HA2 -0.243 3.718 3.960 0.000 0.000 0.217 42 G HA3 -0.243 3.718 3.960 0.000 0.000 0.217 42 G C 0.483 175.380 174.900 -0.005 0.000 1.001 42 G CA 0.135 45.237 45.100 0.004 0.000 0.627 42 G HN 0.412 nan 8.290 nan 0.000 0.501 43 T N 1.697 116.252 114.554 0.002 0.000 2.867 43 T HA 0.425 4.775 4.350 0.000 0.000 0.297 43 T C 0.265 174.966 174.700 0.003 0.000 0.989 43 T CA 0.783 62.883 62.100 -0.001 0.000 1.159 43 T CB 1.260 70.133 68.868 0.007 0.000 0.928 43 T HN 0.652 nan 8.240 nan 0.000 0.538 44 I N 3.627 124.193 120.570 -0.007 0.000 2.378 44 I HA 0.481 4.651 4.170 0.000 0.000 0.291 44 I C -0.459 175.683 176.117 0.041 0.000 0.992 44 I CA -0.794 60.512 61.300 0.010 0.000 1.154 44 I CB 0.809 38.780 38.000 -0.048 0.000 1.315 44 I HN 0.490 nan 8.210 nan 0.000 0.448 45 K N 6.399 126.841 120.400 0.070 0.000 2.281 45 K HA 0.472 4.792 4.320 0.000 0.000 0.242 45 K C -1.242 175.423 176.600 0.109 0.000 0.971 45 K CA -0.973 55.354 56.287 0.066 0.000 0.834 45 K CB 2.371 34.887 32.500 0.027 0.000 1.181 45 K HN 0.438 nan 8.250 nan 0.000 0.435 46 L N 2.676 123.886 121.223 -0.022 0.000 2.305 46 L HA 0.202 4.542 4.340 0.000 0.000 0.281 46 L C 0.002 176.767 176.870 -0.175 0.000 1.085 46 L CA 0.418 55.121 54.840 -0.227 0.000 0.813 46 L CB 0.388 42.147 42.059 -0.501 0.000 1.157 46 L HN 0.745 nan 8.230 nan 0.000 0.436 47 L N 4.407 125.536 121.223 -0.157 0.000 2.453 47 L HA 0.338 4.679 4.340 0.000 0.000 0.190 47 L C -0.077 176.809 176.870 0.026 0.000 1.093 47 L CA 0.096 54.885 54.840 -0.084 0.000 0.834 47 L CB 0.326 42.335 42.059 -0.082 0.000 1.090 47 L HN 0.455 nan 8.230 nan 0.000 0.489 48 I N -0.870 119.753 120.570 0.087 0.000 2.730 48 I HA 0.296 4.466 4.170 0.000 0.000 0.298 48 I C -1.196 175.049 176.117 0.213 0.000 1.089 48 I CA -0.622 60.776 61.300 0.163 0.000 1.041 48 I CB 1.911 40.028 38.000 0.195 0.000 1.235 48 I HN 0.033 nan 8.210 nan 0.000 0.423 49 Y N 2.479 122.830 120.300 0.084 0.000 2.581 49 Y HA 0.523 5.073 4.550 0.000 0.000 0.345 49 Y C -0.208 175.827 175.900 0.226 0.000 1.036 49 Y CA -1.973 56.181 58.100 0.089 0.000 1.042 49 Y CB 0.657 39.126 38.460 0.014 0.000 1.289 49 Y HN 0.574 nan 8.280 nan 0.000 0.471 50 Y N 2.665 123.088 120.300 0.205 0.000 3.001 50 Y HA -0.342 4.208 4.550 0.000 0.000 0.199 50 Y C 1.444 177.338 175.900 -0.010 0.000 1.320 50 Y CA 1.948 60.105 58.100 0.095 0.000 0.974 50 Y CB -1.123 37.390 38.460 0.088 0.000 1.291 50 Y HN 1.357 nan 8.280 nan 0.000 0.465 51 T N -1.395 113.112 114.554 -0.078 0.000 10.901 51 T HA -0.428 3.923 4.350 0.000 0.000 0.418 51 T C 1.082 175.819 174.700 0.063 0.000 1.452 51 T CA 3.326 65.427 62.100 0.003 0.000 2.431 51 T CB -1.521 67.332 68.868 -0.023 0.000 2.911 51 T HN 1.518 nan 8.240 nan 0.000 1.052 52 S N -0.992 114.694 115.700 -0.024 0.000 2.744 52 S HA 0.405 4.875 4.470 0.000 0.000 0.265 52 S C 0.198 174.744 174.600 -0.089 0.000 1.065 52 S CA -0.685 57.497 58.200 -0.029 0.000 1.191 52 S CB 0.453 63.637 63.200 -0.027 0.000 1.150 52 S HN 0.511 nan 8.310 nan 0.000 0.646 53 R N 1.865 122.229 120.500 -0.226 0.000 2.370 53 R HA 0.420 4.760 4.340 0.000 0.000 0.309 53 R C -0.847 175.239 176.300 -0.357 0.000 1.059 53 R CA -0.379 55.454 56.100 -0.446 0.000 0.981 53 R CB -0.222 29.442 30.300 -1.061 0.000 0.972 53 R HN 0.253 nan 8.270 nan 0.000 0.437 54 L N 3.163 124.319 121.223 -0.112 0.000 2.349 54 L HA 0.195 4.535 4.340 0.000 0.000 0.275 54 L C 1.204 178.194 176.870 0.200 0.000 1.115 54 L CA 0.166 55.031 54.840 0.042 0.000 0.820 54 L CB 0.174 42.257 42.059 0.040 0.000 1.135 54 L HN 0.414 nan 8.230 nan 0.000 0.445 55 H N 2.168 121.329 119.070 0.153 0.000 2.546 55 H HA 0.487 5.043 4.556 0.000 0.000 0.365 55 H C -0.330 175.041 175.328 0.072 0.000 1.220 55 H CA -0.662 55.490 56.048 0.174 0.000 1.386 55 H CB 1.412 31.232 29.762 0.095 0.000 1.510 55 H HN 0.753 nan 8.280 nan 0.000 0.591 56 A N 1.013 123.419 122.820 -0.690 0.000 2.520 56 A HA 0.317 4.637 4.320 0.000 0.000 0.245 56 A C 1.387 178.819 177.584 -0.252 0.000 1.072 56 A CA 0.718 52.502 52.037 -0.422 0.000 0.761 56 A CB -0.783 17.949 19.000 -0.445 0.000 1.004 56 A HN 1.103 nan 8.150 nan 0.000 0.499 57 G N 0.661 109.397 108.800 -0.107 0.000 2.217 57 G HA2 -0.115 3.845 3.960 0.000 0.000 0.246 57 G HA3 -0.115 3.845 3.960 0.000 0.000 0.246 57 G C 0.536 175.423 174.900 -0.021 0.000 0.990 57 G CA 0.550 45.623 45.100 -0.044 0.000 0.627 57 G HN 2.328 nan 8.290 nan 0.000 0.522 58 V N -0.380 119.515 119.914 -0.031 0.000 2.488 58 V HA 0.701 4.821 4.120 0.000 0.000 0.277 58 V C -1.252 174.857 176.094 0.024 0.000 1.046 58 V CA -2.163 60.095 62.300 -0.070 0.000 0.986 58 V CB 0.791 32.516 31.823 -0.163 0.000 0.989 58 V HN 0.103 nan 8.190 nan 0.000 0.475 59 P HA 0.121 nan 4.420 nan 0.000 0.266 59 P C 0.984 178.428 177.300 0.240 0.000 1.193 59 P CA 0.438 63.661 63.100 0.204 0.000 0.770 59 P CB 0.640 32.522 31.700 0.302 0.000 0.836 60 S N 2.451 118.234 115.700 0.138 0.000 2.595 60 S HA -0.157 4.313 4.470 0.000 0.000 0.235 60 S C 1.320 175.975 174.600 0.092 0.000 0.974 60 S CA 0.376 58.637 58.200 0.102 0.000 0.942 60 S CB -0.666 62.566 63.200 0.054 0.000 0.766 60 S HN 0.537 nan 8.310 nan 0.000 0.536 61 R N -0.227 120.335 120.500 0.103 0.000 2.236 61 R HA 0.193 4.533 4.340 0.000 0.000 0.208 61 R C -0.385 175.851 176.300 -0.107 0.000 1.036 61 R CA 0.129 56.212 56.100 -0.029 0.000 1.001 61 R CB -0.526 29.712 30.300 -0.103 0.000 0.896 61 R HN 0.414 nan 8.270 nan 0.000 0.464 62 F N 1.846 121.782 119.950 -0.024 0.000 2.444 62 F HA 0.178 4.705 4.527 0.000 0.000 0.360 62 F C 1.143 176.903 175.800 -0.067 0.000 1.106 62 F CA -0.206 57.766 58.000 -0.046 0.000 1.170 62 F CB 1.647 40.642 39.000 -0.008 0.000 1.113 62 F HN -0.065 nan 8.300 nan 0.000 0.521 63 S N 1.962 117.669 115.700 0.012 0.000 2.661 63 S HA 0.599 5.069 4.470 0.000 0.000 0.162 63 S C 0.410 174.982 174.600 -0.046 0.000 0.788 63 S CA 0.285 58.470 58.200 -0.025 0.000 1.003 63 S CB -0.284 62.875 63.200 -0.068 0.000 0.713 63 S HN 1.050 nan 8.310 nan 0.000 0.519 64 G N 1.306 110.040 108.800 -0.110 0.000 3.322 64 G HA2 0.180 4.140 3.960 0.000 0.000 0.686 64 G HA3 0.180 4.140 3.960 0.000 0.000 0.686 64 G C -0.424 174.466 174.900 -0.016 0.000 1.015 64 G CA -0.275 44.749 45.100 -0.127 0.000 0.826 64 G HN 1.262 nan 8.290 nan 0.000 0.538 65 S N 1.022 116.743 115.700 0.036 0.000 2.636 65 S HA 1.128 5.598 4.470 0.000 0.000 0.268 65 S C 0.314 174.970 174.600 0.094 0.000 1.159 65 S CA 0.296 58.528 58.200 0.053 0.000 0.815 65 S CB 1.670 64.864 63.200 -0.010 0.000 1.130 65 S HN 3.082 nan 8.310 nan 0.000 0.471 66 G N -0.065 108.739 108.800 0.006 0.000 2.350 66 G HA2 0.566 4.526 3.960 0.000 0.000 0.282 66 G HA3 0.566 4.526 3.960 0.000 0.000 0.282 66 G C -0.757 173.934 174.900 -0.348 0.000 1.314 66 G CA 0.416 45.394 45.100 -0.203 0.000 0.915 66 G HN 2.403 nan 8.290 nan 0.000 0.499 67 S N -2.483 112.749 115.700 -0.781 0.000 2.645 67 S HA 0.801 5.271 4.470 0.000 0.000 0.268 67 S C 1.153 175.423 174.600 -0.551 0.000 1.110 67 S CA 0.718 58.608 58.200 -0.517 0.000 0.823 67 S CB 1.013 64.074 63.200 -0.232 0.000 1.091 67 S HN 2.954 nan 8.310 nan 0.000 0.466 68 G N 1.254 109.934 108.800 -0.199 0.000 3.581 68 G HA2 -0.400 3.560 3.960 0.000 0.000 0.336 68 G HA3 -0.400 3.560 3.960 0.000 0.000 0.336 68 G C 0.978 175.869 174.900 -0.016 0.000 1.259 68 G CA 1.909 46.951 45.100 -0.097 0.000 1.001 68 G HN 2.069 nan 8.290 nan 0.000 0.662 69 T N -0.029 114.466 114.554 -0.098 0.000 2.969 69 T HA 0.374 4.725 4.350 0.000 0.000 0.258 69 T C -0.177 174.525 174.700 0.004 0.000 0.962 69 T CA 1.157 63.277 62.100 0.033 0.000 0.903 69 T CB 0.199 69.072 68.868 0.008 0.000 1.177 69 T HN 0.444 nan 8.240 nan 0.000 0.511 70 D N 0.824 121.067 120.400 -0.262 0.000 2.308 70 D HA 0.572 5.212 4.640 0.000 0.000 0.242 70 D C -1.304 174.711 176.300 -0.476 0.000 1.059 70 D CA -0.257 53.624 54.000 -0.198 0.000 0.830 70 D CB 1.136 41.859 40.800 -0.128 0.000 1.161 70 D HN 0.274 nan 8.370 nan 0.000 0.494 71 Y N 0.177 120.526 120.300 0.080 0.000 2.634 71 Y HA 0.705 5.256 4.550 0.000 0.000 0.340 71 Y C 0.131 176.168 175.900 0.228 0.000 1.058 71 Y CA -0.981 57.206 58.100 0.146 0.000 1.081 71 Y CB 2.241 40.818 38.460 0.195 0.000 1.295 71 Y HN 0.295 nan 8.280 nan 0.000 0.487 72 S N 0.721 116.645 115.700 0.373 0.000 2.638 72 S HA 0.697 5.167 4.470 0.000 0.000 0.274 72 S C -2.428 172.073 174.600 -0.164 0.000 1.157 72 S CA -0.623 57.669 58.200 0.154 0.000 0.826 72 S CB 1.508 64.720 63.200 0.020 0.000 1.139 72 S HN 0.608 nan 8.310 nan 0.000 0.474 73 L N 3.818 124.744 121.223 -0.496 0.000 2.490 73 L HA 0.458 4.798 4.340 0.000 0.000 0.256 73 L C -0.862 175.747 176.870 -0.435 0.000 1.089 73 L CA -0.038 54.332 54.840 -0.783 0.000 0.916 73 L CB 0.587 41.693 42.059 -1.588 0.000 1.188 73 L HN 0.802 nan 8.230 nan 0.000 0.476 74 T N 5.186 119.569 114.554 -0.286 0.000 2.817 74 T HA 0.572 4.923 4.350 0.000 0.000 0.293 74 T C 0.432 174.976 174.700 -0.260 0.000 0.964 74 T CA -0.026 61.936 62.100 -0.230 0.000 1.085 74 T CB 1.365 70.139 68.868 -0.157 0.000 0.921 74 T HN 0.382 nan 8.240 nan 0.000 0.502 75 I N 1.371 121.757 120.570 -0.307 0.000 2.648 75 I HA 0.323 4.493 4.170 0.000 0.000 0.304 75 I C 1.329 177.278 176.117 -0.280 0.000 1.009 75 I CA -0.619 60.434 61.300 -0.411 0.000 1.114 75 I CB 2.051 39.736 38.000 -0.526 0.000 1.293 75 I HN 0.601 nan 8.210 nan 0.000 0.449 76 S N 3.184 118.723 115.700 -0.268 0.000 2.404 76 S HA 0.089 4.559 4.470 0.000 0.000 0.223 76 S C 0.158 174.668 174.600 -0.149 0.000 1.040 76 S CA 0.697 58.795 58.200 -0.169 0.000 0.957 76 S CB -0.121 63.002 63.200 -0.128 0.000 0.826 76 S HN 0.885 nan 8.310 nan 0.000 0.491 77 N N -1.482 117.114 118.700 -0.174 0.000 2.935 77 N HA 0.287 5.027 4.740 0.000 0.000 0.248 77 N C -0.729 174.701 175.510 -0.133 0.000 1.276 77 N CA -0.670 52.304 53.050 -0.127 0.000 0.906 77 N CB 0.436 38.875 38.487 -0.080 0.000 1.564 77 N HN -0.076 nan 8.380 nan 0.000 0.500 78 L N -0.835 120.334 121.223 -0.089 0.000 2.558 78 L HA 0.299 4.639 4.340 0.000 0.000 0.225 78 L C 0.469 177.332 176.870 -0.012 0.000 1.128 78 L CA 0.751 55.559 54.840 -0.054 0.000 0.868 78 L CB -0.825 41.213 42.059 -0.036 0.000 1.006 78 L HN 0.686 nan 8.230 nan 0.000 0.454 79 E N 0.589 120.779 120.200 -0.017 0.000 2.316 79 E HA 0.083 4.433 4.350 0.000 0.000 0.275 79 E C -1.326 175.285 176.600 0.019 0.000 1.029 79 E CA -1.422 54.980 56.400 0.003 0.000 0.871 79 E CB 0.836 30.534 29.700 -0.004 0.000 1.022 79 E HN -0.052 nan 8.360 nan 0.000 0.418 80 P HA -0.078 nan 4.420 nan 0.000 0.213 80 P C -0.521 176.805 177.300 0.044 0.000 1.169 80 P CA 1.087 64.208 63.100 0.036 0.000 0.885 80 P CB 0.318 32.043 31.700 0.041 0.000 0.779 81 E N -0.125 120.115 120.200 0.066 0.000 2.367 81 E HA 0.182 4.533 4.350 0.000 0.000 0.292 81 E C -1.364 175.309 176.600 0.123 0.000 0.900 81 E CA -0.379 56.067 56.400 0.078 0.000 0.807 81 E CB 0.386 30.125 29.700 0.065 0.000 1.337 81 E HN -0.037 nan 8.360 nan 0.000 0.394 82 D N 3.706 124.196 120.400 0.151 0.000 2.571 82 D HA 0.185 4.825 4.640 0.000 0.000 0.239 82 D C 0.733 177.201 176.300 0.279 0.000 1.267 82 D CA -0.168 53.989 54.000 0.261 0.000 0.823 82 D CB 0.684 41.678 40.800 0.324 0.000 1.056 82 D HN 0.574 nan 8.370 nan 0.000 0.494 83 I N -0.338 120.339 120.570 0.178 0.000 2.574 83 I HA 0.452 4.622 4.170 0.000 0.000 0.291 83 I C 0.116 176.333 176.117 0.166 0.000 1.131 83 I CA -0.043 61.355 61.300 0.162 0.000 1.352 83 I CB 0.011 38.071 38.000 0.099 0.000 1.431 83 I HN -0.180 nan 8.210 nan 0.000 0.543 84 A N 4.293 127.253 122.820 0.232 0.000 2.483 84 A HA 0.675 4.995 4.320 0.000 0.000 0.294 84 A C -0.415 177.300 177.584 0.218 0.000 1.077 84 A CA -0.745 51.383 52.037 0.152 0.000 0.633 84 A CB 0.951 19.973 19.000 0.036 0.000 1.318 84 A HN 0.562 nan 8.150 nan 0.000 0.455 85 T N 1.184 115.812 114.554 0.124 0.000 2.806 85 T HA 0.579 4.930 4.350 0.000 0.000 0.290 85 T C -1.296 173.429 174.700 0.042 0.000 0.966 85 T CA 0.455 62.611 62.100 0.094 0.000 1.060 85 T CB 0.105 68.968 68.868 -0.008 0.000 0.927 85 T HN 0.328 nan 8.240 nan 0.000 0.485 86 Y N 2.236 122.498 120.300 -0.063 0.000 2.331 86 Y HA 0.561 5.111 4.550 0.000 0.000 0.338 86 Y C -0.374 175.544 175.900 0.031 0.000 0.976 86 Y CA -1.507 56.685 58.100 0.153 0.000 1.137 86 Y CB 0.630 39.256 38.460 0.276 0.000 1.172 86 Y HN 0.530 nan 8.280 nan 0.000 0.478 87 F N 2.315 122.520 119.950 0.426 0.000 2.492 87 F HA 0.652 5.179 4.527 0.000 0.000 0.327 87 F C 0.008 175.949 175.800 0.235 0.000 1.079 87 F CA -1.176 57.016 58.000 0.319 0.000 0.967 87 F CB 1.342 40.509 39.000 0.278 0.000 1.169 87 F HN 0.517 nan 8.300 nan 0.000 0.472 88 c N 1.493 120.166 118.600 0.120 0.000 2.561 88 c HA 0.950 5.521 4.570 0.000 0.000 0.319 88 c C -0.972 173.036 174.090 -0.138 0.000 1.198 88 c CA -0.706 55.398 56.329 -0.375 0.000 1.665 88 c CB 0.816 42.641 42.510 -1.141 0.000 2.258 88 c HN 0.938 nan 8.230 nan 0.000 0.493 89 Q N 1.761 121.419 119.800 -0.237 0.000 2.345 89 Q HA 0.618 4.959 4.340 0.000 0.000 0.275 89 Q C -0.784 175.031 176.000 -0.310 0.000 1.063 89 Q CA -0.347 55.237 55.803 -0.366 0.000 0.819 89 Q CB 1.238 29.498 28.738 -0.797 0.000 1.356 89 Q HN 0.955 nan 8.270 nan 0.000 0.418 90 H N 1.371 120.241 119.070 -0.334 0.000 2.508 90 H HA 0.430 4.986 4.556 0.000 0.000 0.344 90 H C -0.587 174.520 175.328 -0.368 0.000 1.192 90 H CA -0.500 55.347 56.048 -0.334 0.000 1.290 90 H CB 1.342 30.954 29.762 -0.250 0.000 1.571 90 H HN 1.072 nan 8.280 nan 0.000 0.555 91 H N 2.491 121.248 119.070 -0.522 0.000 3.038 91 H HA 0.135 4.692 4.556 0.000 0.000 0.238 91 H C 0.494 175.559 175.328 -0.438 0.000 1.246 91 H CA -0.388 55.158 56.048 -0.836 0.000 0.966 91 H CB 0.024 29.051 29.762 -1.225 0.000 2.394 91 H HN 0.481 nan 8.280 nan 0.000 0.633 92 I N 0.484 120.976 120.570 -0.131 0.000 2.439 92 I HA 0.049 4.219 4.170 0.000 0.000 0.251 92 I C 0.313 176.405 176.117 -0.041 0.000 1.139 92 I CA 1.287 62.532 61.300 -0.092 0.000 1.438 92 I CB 0.088 38.188 38.000 0.166 0.000 1.085 92 I HN 0.222 nan 8.210 nan 0.000 0.427 93 K N -0.465 119.976 120.400 0.069 0.000 2.556 93 K HA 0.244 4.564 4.320 0.000 0.000 0.274 93 K C -1.599 175.034 176.600 0.056 0.000 0.966 93 K CA -0.630 55.704 56.287 0.078 0.000 0.865 93 K CB 1.776 34.359 32.500 0.137 0.000 1.444 93 K HN -0.217 nan 8.250 nan 0.000 0.433 94 F N 2.778 122.801 119.950 0.121 0.000 2.384 94 F HA 0.360 4.887 4.527 0.000 0.000 0.338 94 F C -1.261 174.549 175.800 0.017 0.000 1.103 94 F CA -1.255 56.735 58.000 -0.018 0.000 1.157 94 F CB 0.604 39.511 39.000 -0.154 0.000 1.167 94 F HN 0.325 nan 8.300 nan 0.000 0.529 95 P HA 0.099 nan 4.420 nan 0.000 0.281 95 P C -1.084 176.261 177.300 0.075 0.000 1.249 95 P CA -0.520 62.633 63.100 0.089 0.000 0.810 95 P CB 0.770 32.509 31.700 0.066 0.000 1.008 96 W N 0.772 121.982 121.300 -0.150 0.000 2.170 96 W HA 0.292 4.952 4.660 0.000 0.000 0.336 96 W C 0.280 176.636 176.519 -0.272 0.000 1.283 96 W CA 0.080 57.150 57.345 -0.459 0.000 1.224 96 W CB -0.307 28.866 29.460 -0.479 0.000 1.132 96 W HN 0.197 nan 8.180 nan 0.000 0.571 97 T N 3.090 117.576 114.554 -0.114 0.000 2.900 97 T HA 0.608 4.958 4.350 0.000 0.000 0.295 97 T C -0.856 173.781 174.700 -0.104 0.000 1.044 97 T CA -0.508 61.638 62.100 0.078 0.000 0.995 97 T CB 1.354 70.371 68.868 0.248 0.000 1.072 97 T HN -0.005 nan 8.240 nan 0.000 0.473 98 F N 0.236 120.240 119.950 0.090 0.000 2.509 98 F HA 0.704 5.231 4.527 0.000 0.000 0.334 98 F C 1.263 177.135 175.800 0.120 0.000 1.060 98 F CA -0.773 57.279 58.000 0.086 0.000 0.997 98 F CB 1.027 40.054 39.000 0.045 0.000 1.271 98 F HN 0.709 nan 8.300 nan 0.000 0.488 99 G N -0.336 108.678 108.800 0.356 0.000 2.557 99 G HA2 0.442 4.402 3.960 0.000 0.000 0.292 99 G HA3 0.442 4.402 3.960 0.000 0.000 0.292 99 G C 0.580 175.659 174.900 0.300 0.000 1.237 99 G CA -0.193 45.051 45.100 0.239 0.000 0.978 99 G HN 0.840 nan 8.290 nan 0.000 0.498 100 A N -1.138 121.792 122.820 0.184 0.000 1.930 100 A HA 0.486 4.806 4.320 0.000 0.000 0.217 100 A C 1.544 179.194 177.584 0.110 0.000 1.175 100 A CA 1.975 54.108 52.037 0.159 0.000 0.627 100 A CB -0.886 18.172 19.000 0.096 0.000 0.815 100 A HN 2.551 nan 8.150 nan 0.000 0.443 101 G N -3.700 105.072 108.800 -0.045 0.000 2.515 101 G HA2 0.302 4.262 3.960 0.000 0.000 0.686 101 G HA3 0.302 4.262 3.960 0.000 0.000 0.686 101 G C -0.567 174.218 174.900 -0.193 0.000 1.274 101 G CA -0.328 44.500 45.100 -0.454 0.000 0.874 101 G HN 0.763 nan 8.290 nan 0.000 0.631 102 T N 0.897 115.339 114.554 -0.187 0.000 3.160 102 T HA 0.339 4.689 4.350 0.000 0.000 0.344 102 T C -0.038 174.677 174.700 0.024 0.000 0.981 102 T CA -0.624 61.462 62.100 -0.024 0.000 1.170 102 T CB 1.042 69.937 68.868 0.046 0.000 1.016 102 T HN 0.709 nan 8.240 nan 0.000 0.492 103 K N 3.347 123.753 120.400 0.010 0.000 2.378 103 K HA 0.335 4.655 4.320 0.000 0.000 0.288 103 K C -0.429 176.209 176.600 0.064 0.000 1.057 103 K CA -0.622 55.699 56.287 0.057 0.000 0.971 103 K CB 0.322 32.847 32.500 0.042 0.000 0.975 103 K HN 0.309 nan 8.250 nan 0.000 0.475 104 L N 4.890 126.177 121.223 0.107 0.000 2.265 104 L HA 0.270 4.610 4.340 0.000 0.000 0.288 104 L C -0.603 176.307 176.870 0.067 0.000 1.058 104 L CA 0.482 55.360 54.840 0.063 0.000 0.809 104 L CB 0.972 43.063 42.059 0.053 0.000 1.179 104 L HN 0.720 nan 8.230 nan 0.000 0.429 105 E N 4.217 124.438 120.200 0.036 0.000 2.412 105 E HA 0.548 4.899 4.350 0.000 0.000 0.255 105 E C -0.978 175.634 176.600 0.019 0.000 0.933 105 E CA -1.051 55.369 56.400 0.034 0.000 0.823 105 E CB 2.033 31.750 29.700 0.029 0.000 1.352 105 E HN 0.631 nan 8.360 nan 0.000 0.406 106 I N -1.782 118.798 120.570 0.018 0.000 2.498 106 I HA 0.507 4.677 4.170 0.000 0.000 0.301 106 I C -0.289 175.831 176.117 0.006 0.000 0.984 106 I CA -0.894 60.412 61.300 0.010 0.000 1.204 106 I CB 1.240 39.248 38.000 0.013 0.000 1.362 106 I HN 0.208 nan 8.210 nan 0.000 0.471 107 K N 0.000 120.400 120.400 0.000 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 107 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543