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 2poi_1_A DATA FIRST_RESID 22 DATA SEQUENCE EFVEEFNRLK TFANFPSGSP VSASTLARAG FLYTGEGDTV RCFSCHAAVD DATA SEQUENCE RWQYGDSAVG RHRKVSPNCR FINGFYLE 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 22 E HA 0.000 nan 4.350 nan 0.000 0.000 22 E C 0.000 176.334 176.600 -0.443 0.000 0.000 22 E CA 0.000 56.184 56.400 -0.359 0.000 0.000 22 E CB 0.000 29.355 29.700 -0.574 0.000 0.000 23 F N 1.845 121.619 119.950 -0.294 0.000 2.802 23 F HA 0.104 4.628 4.527 -0.005 0.000 0.300 23 F C 1.846 177.016 175.800 -1.050 0.000 1.168 23 F CA 0.104 57.769 58.000 -0.558 0.000 1.433 23 F CB 0.634 39.338 39.000 -0.494 0.000 1.115 23 F HN -0.025 nan 8.300 nan 0.000 0.582 24 V N -0.577 118.955 119.914 -0.637 0.000 2.594 24 V HA -0.218 3.899 4.120 -0.005 0.000 0.253 24 V C 0.946 176.853 176.094 -0.311 0.000 1.069 24 V CA 1.214 63.166 62.300 -0.581 0.000 1.082 24 V CB -0.468 31.274 31.823 -0.135 0.000 0.680 24 V HN 0.148 nan 8.190 nan 0.000 0.469 25 E N 0.630 120.711 120.200 -0.198 0.000 2.223 25 E HA 0.030 4.377 4.350 -0.005 0.000 0.282 25 E C 1.235 177.811 176.600 -0.040 0.000 1.046 25 E CA 0.099 56.463 56.400 -0.059 0.000 0.857 25 E CB 0.824 30.523 29.700 -0.001 0.000 1.055 25 E HN 0.398 nan 8.360 nan 0.000 0.409 26 E N 4.052 124.260 120.200 0.013 0.000 2.130 26 E HA -0.245 4.102 4.350 -0.005 0.000 0.196 26 E C 1.155 177.807 176.600 0.088 0.000 0.998 26 E CA 1.013 57.434 56.400 0.034 0.000 0.806 26 E CB -0.138 29.606 29.700 0.074 0.000 0.738 26 E HN 0.720 nan 8.360 nan 0.000 0.459 27 F N 2.077 122.023 119.950 -0.006 0.000 2.171 27 F HA -0.166 4.358 4.527 -0.005 0.000 0.300 27 F C 1.855 177.684 175.800 0.048 0.000 1.090 27 F CA 1.477 59.483 58.000 0.011 0.000 1.293 27 F CB -0.300 38.701 39.000 0.003 0.000 1.013 27 F HN 0.044 nan 8.300 nan 0.000 0.486 28 N N 0.464 119.136 118.700 -0.047 0.000 2.309 28 N HA -0.113 4.624 4.740 -0.005 0.000 0.182 28 N C 1.933 177.515 175.510 0.120 0.000 1.018 28 N CA 0.993 54.011 53.050 -0.053 0.000 0.876 28 N CB -0.314 38.161 38.487 -0.021 0.000 0.972 28 N HN 0.407 nan 8.380 nan 0.000 0.434 29 R N 0.220 120.782 120.500 0.103 0.000 2.073 29 R HA 0.001 4.338 4.340 -0.005 0.000 0.229 29 R C 2.028 178.405 176.300 0.129 0.000 1.120 29 R CA 0.516 56.656 56.100 0.067 0.000 0.967 29 R CB -0.561 29.736 30.300 -0.005 0.000 0.862 29 R HN 0.104 nan 8.270 nan 0.000 0.436 30 L N 2.027 123.259 121.223 0.016 0.000 2.079 30 L HA -0.173 4.164 4.340 -0.005 0.000 0.210 30 L C 1.734 178.624 176.870 0.033 0.000 1.081 30 L CA 1.820 56.658 54.840 -0.003 0.000 0.752 30 L CB -0.213 41.793 42.059 -0.088 0.000 0.896 30 L HN -0.007 nan 8.230 nan 0.000 0.433 31 K N -1.108 119.185 120.400 -0.178 0.000 2.280 31 K HA -0.110 4.207 4.320 -0.005 0.000 0.202 31 K C 1.750 178.359 176.600 0.014 0.000 1.047 31 K CA 1.476 57.671 56.287 -0.154 0.000 0.942 31 K CB -0.331 31.985 32.500 -0.307 0.000 0.739 31 K HN 0.634 nan 8.250 nan 0.000 0.457 32 T N -1.898 112.691 114.554 0.058 0.000 3.118 32 T HA -0.029 4.318 4.350 -0.005 0.000 0.260 32 T C 1.091 175.774 174.700 -0.029 0.000 1.139 32 T CA 0.354 62.440 62.100 -0.023 0.000 1.085 32 T CB -0.233 68.532 68.868 -0.171 0.000 0.934 32 T HN -0.015 nan 8.240 nan 0.000 0.518 33 F N 2.350 122.324 119.950 0.041 0.000 2.693 33 F HA 0.570 5.094 4.527 -0.005 0.000 0.303 33 F C 1.493 177.367 175.800 0.124 0.000 1.143 33 F CA -1.161 56.874 58.000 0.058 0.000 1.389 33 F CB -0.708 38.178 39.000 -0.190 0.000 1.060 33 F HN 0.236 nan 8.300 nan 0.000 0.535 34 A N 0.361 123.321 122.820 0.233 0.000 2.511 34 A HA 0.194 4.511 4.320 -0.005 0.000 0.242 34 A C 0.977 178.703 177.584 0.237 0.000 1.069 34 A CA 0.230 52.377 52.037 0.183 0.000 0.763 34 A CB -0.410 18.660 19.000 0.117 0.000 1.001 34 A HN 0.737 nan 8.150 nan 0.000 0.498 35 N N -1.332 117.478 118.700 0.183 0.000 2.850 35 N HA -0.207 4.530 4.740 -0.005 0.000 0.249 35 N C -0.450 175.170 175.510 0.184 0.000 1.060 35 N CA 0.760 53.914 53.050 0.173 0.000 0.825 35 N CB -1.593 37.001 38.487 0.178 0.000 1.132 35 N HN 0.643 nan 8.380 nan 0.000 0.564 36 F N 3.510 123.425 119.950 -0.058 0.000 2.495 36 F HA 0.255 4.779 4.527 -0.004 0.000 0.365 36 F C -1.477 174.219 175.800 -0.173 0.000 1.090 36 F CA -2.184 55.580 58.000 -0.394 0.000 1.235 36 F CB 0.456 39.223 39.000 -0.389 0.000 1.119 36 F HN -0.075 nan 8.300 nan 0.000 0.562 37 P HA -0.048 nan 4.420 nan 0.000 0.258 37 P C 0.257 177.361 177.300 -0.326 0.000 1.187 37 P CA 0.379 63.185 63.100 -0.490 0.000 0.767 37 P CB 0.619 32.007 31.700 -0.519 0.000 0.770 38 S N 2.353 117.978 115.700 -0.125 0.000 2.447 38 S HA -0.061 4.407 4.470 -0.005 0.000 0.233 38 S C 1.925 176.499 174.600 -0.043 0.000 1.006 38 S CA 0.890 59.066 58.200 -0.041 0.000 0.957 38 S CB -0.917 62.275 63.200 -0.013 0.000 0.773 38 S HN 0.532 nan 8.310 nan 0.000 0.507 39 G N 0.969 109.724 108.800 -0.074 0.000 2.920 39 G HA2 0.147 4.104 3.960 -0.005 0.000 0.208 39 G HA3 0.147 4.104 3.960 -0.005 0.000 0.208 39 G C 0.355 175.234 174.900 -0.034 0.000 1.159 39 G CA 0.108 45.182 45.100 -0.044 0.000 0.784 39 G HN 0.543 nan 8.290 nan 0.000 0.535 40 S N 1.124 116.782 115.700 -0.071 0.000 2.549 40 S HA 0.286 4.753 4.470 -0.005 0.000 0.279 40 S C -0.296 174.338 174.600 0.057 0.000 1.321 40 S CA -1.093 57.094 58.200 -0.021 0.000 1.054 40 S CB 1.459 64.606 63.200 -0.090 0.000 0.899 40 S HN 0.100 nan 8.310 nan 0.000 0.497 41 P HA 0.002 nan 4.420 nan 0.000 0.226 41 P C 0.244 177.589 177.300 0.075 0.000 1.153 41 P CA 0.630 63.812 63.100 0.136 0.000 0.777 41 P CB -0.318 31.508 31.700 0.209 0.000 0.794 42 V N -2.058 117.868 119.914 0.020 0.000 2.555 42 V HA 0.639 4.756 4.120 -0.005 0.000 0.302 42 V C 0.185 176.212 176.094 -0.111 0.000 1.038 42 V CA -1.150 61.083 62.300 -0.112 0.000 0.887 42 V CB 1.442 33.053 31.823 -0.353 0.000 0.991 42 V HN 0.094 nan 8.190 nan 0.000 0.434 43 S N 3.639 119.249 115.700 -0.151 0.000 2.617 43 S HA 0.675 5.142 4.470 -0.005 0.000 0.269 43 S C 1.371 175.715 174.600 -0.427 0.000 1.292 43 S CA -0.015 58.085 58.200 -0.168 0.000 1.010 43 S CB 1.517 64.637 63.200 -0.133 0.000 0.944 43 S HN 1.826 nan 8.310 nan 0.000 0.536 44 A N 2.163 124.674 122.820 -0.515 0.000 1.908 44 A HA -0.084 4.233 4.320 -0.005 0.000 0.218 44 A C 2.484 179.478 177.584 -0.982 0.000 1.181 44 A CA 2.196 53.581 52.037 -1.087 0.000 0.627 44 A CB -1.768 16.808 19.000 -0.708 0.000 0.818 44 A HN 1.385 nan 8.150 nan 0.000 0.445 45 S N -0.958 114.437 115.700 -0.508 0.000 2.368 45 S HA -0.162 4.305 4.470 -0.005 0.000 0.225 45 S C 1.864 176.286 174.600 -0.297 0.000 1.030 45 S CA 1.990 59.984 58.200 -0.344 0.000 0.999 45 S CB -1.254 61.839 63.200 -0.178 0.000 0.844 45 S HN 0.488 nan 8.310 nan 0.000 0.459 46 T N 3.005 117.394 114.554 -0.275 0.000 2.746 46 T HA 0.119 4.466 4.350 -0.005 0.000 0.267 46 T C 1.752 176.346 174.700 -0.176 0.000 1.039 46 T CA 1.493 63.484 62.100 -0.181 0.000 1.142 46 T CB -0.530 68.243 68.868 -0.159 0.000 0.866 46 T HN 0.317 nan 8.240 nan 0.000 0.444 47 L N 0.763 121.776 121.223 -0.350 0.000 2.056 47 L HA -0.048 4.289 4.340 -0.005 0.000 0.207 47 L C 3.071 179.915 176.870 -0.044 0.000 1.078 47 L CA 1.196 55.921 54.840 -0.192 0.000 0.749 47 L CB -0.703 41.068 42.059 -0.481 0.000 0.901 47 L HN 0.226 nan 8.230 nan 0.000 0.433 48 A N 0.125 122.722 122.820 -0.371 0.000 1.902 48 A HA -0.208 4.109 4.320 -0.005 0.000 0.217 48 A C 2.392 179.957 177.584 -0.033 0.000 1.181 48 A CA 1.482 53.420 52.037 -0.165 0.000 0.623 48 A CB -0.502 18.326 19.000 -0.287 0.000 0.818 48 A HN 0.318 nan 8.150 nan 0.000 0.443 49 R N -0.638 119.845 120.500 -0.029 0.000 2.120 49 R HA -0.074 4.263 4.340 -0.005 0.000 0.234 49 R C 1.949 178.371 176.300 0.204 0.000 1.123 49 R CA 1.098 57.243 56.100 0.076 0.000 0.975 49 R CB -0.372 29.952 30.300 0.040 0.000 0.866 49 R HN 0.483 nan 8.270 nan 0.000 0.446 50 A N -0.046 122.884 122.820 0.182 0.000 2.276 50 A HA 0.250 4.567 4.320 -0.005 0.000 0.212 50 A C 1.244 178.929 177.584 0.168 0.000 1.230 50 A CA 0.688 52.886 52.037 0.268 0.000 0.844 50 A CB -0.054 19.117 19.000 0.285 0.000 0.860 50 A HN 0.455 nan 8.150 nan 0.000 0.486 51 G N -1.862 106.911 108.800 -0.045 0.000 2.157 51 G HA2 -0.255 3.703 3.960 -0.005 0.000 0.239 51 G HA3 -0.255 3.703 3.960 -0.005 0.000 0.239 51 G C 0.013 174.745 174.900 -0.281 0.000 0.982 51 G CA 0.090 44.886 45.100 -0.507 0.000 0.650 51 G HN 0.376 nan 8.290 nan 0.000 0.527 52 F N 0.177 120.143 119.950 0.025 0.000 2.371 52 F HA 0.731 5.256 4.527 -0.004 0.000 0.329 52 F C 1.036 176.882 175.800 0.078 0.000 1.107 52 F CA -0.834 57.186 58.000 0.034 0.000 1.137 52 F CB 1.012 40.069 39.000 0.094 0.000 1.214 52 F HN -0.081 nan 8.300 nan 0.000 0.536 53 L N 2.149 123.469 121.223 0.161 0.000 2.362 53 L HA 0.364 4.701 4.340 -0.005 0.000 0.271 53 L C -0.966 175.716 176.870 -0.313 0.000 1.002 53 L CA -1.040 53.699 54.840 -0.168 0.000 0.818 53 L CB 1.845 43.668 42.059 -0.393 0.000 1.298 53 L HN 0.587 nan 8.230 nan 0.000 0.420 54 Y N 1.095 120.807 120.300 -0.981 0.000 2.359 54 Y HA 0.019 4.566 4.550 -0.005 0.000 0.334 54 Y C 1.497 177.166 175.900 -0.385 0.000 1.058 54 Y CA -0.432 57.151 58.100 -0.863 0.000 1.244 54 Y CB 1.546 39.265 38.460 -1.234 0.000 1.187 54 Y HN 0.824 nan 8.280 nan 0.000 0.510 55 T N 1.014 115.316 114.554 -0.420 0.000 3.055 55 T HA 0.126 4.473 4.350 -0.005 0.000 0.265 55 T C 1.420 175.725 174.700 -0.658 0.000 1.111 55 T CA 0.765 62.616 62.100 -0.416 0.000 1.118 55 T CB -0.140 68.606 68.868 -0.203 0.000 0.909 55 T HN 1.211 nan 8.240 nan 0.000 0.501 56 G N 1.682 109.602 108.800 -1.467 0.000 2.213 56 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.236 56 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.236 56 G C -0.203 174.365 174.900 -0.553 0.000 0.991 56 G CA 0.021 44.452 45.100 -1.115 0.000 0.629 56 G HN 0.854 nan 8.290 nan 0.000 0.517 57 E N 0.322 120.300 120.200 -0.370 0.000 2.145 57 E HA 0.562 4.909 4.350 -0.005 0.000 0.270 57 E C 1.183 177.840 176.600 0.096 0.000 0.906 57 E CA -0.585 55.770 56.400 -0.075 0.000 0.761 57 E CB 1.786 31.445 29.700 -0.068 0.000 1.116 57 E HN 1.378 nan 8.360 nan 0.000 0.408 58 G N 4.743 113.610 108.800 0.112 0.000 2.672 58 G HA2 -0.407 3.551 3.960 -0.005 0.000 0.324 58 G HA3 -0.407 3.551 3.960 -0.005 0.000 0.324 58 G C 0.290 175.281 174.900 0.151 0.000 1.286 58 G CA 0.881 46.041 45.100 0.099 0.000 1.004 58 G HN 0.867 nan 8.290 nan 0.000 0.548 59 D N -0.106 120.389 120.400 0.159 0.000 2.593 59 D HA 0.303 4.941 4.640 -0.005 0.000 0.241 59 D C 0.478 177.059 176.300 0.468 0.000 1.257 59 D CA 0.499 54.637 54.000 0.229 0.000 0.828 59 D CB -0.375 40.536 40.800 0.185 0.000 1.049 59 D HN 0.375 nan 8.370 nan 0.000 0.490 60 T N 0.922 115.704 114.554 0.380 0.000 2.761 60 T HA 0.438 4.785 4.350 -0.005 0.000 0.296 60 T C 0.423 175.295 174.700 0.286 0.000 0.934 60 T CA -0.484 61.778 62.100 0.269 0.000 1.091 60 T CB 1.403 70.342 68.868 0.117 0.000 0.896 60 T HN 0.208 nan 8.240 nan 0.000 0.515 61 V N 1.944 121.969 119.914 0.186 0.000 2.919 61 V HA 0.826 4.943 4.120 -0.005 0.000 0.316 61 V C -0.417 175.698 176.094 0.035 0.000 1.077 61 V CA -1.412 60.925 62.300 0.061 0.000 0.977 61 V CB 2.089 33.855 31.823 -0.094 0.000 1.039 61 V HN 0.818 nan 8.190 nan 0.000 0.441 62 R N 1.394 121.977 120.500 0.137 0.000 2.621 62 R HA 0.592 4.929 4.340 -0.005 0.000 0.284 62 R C -0.997 175.457 176.300 0.256 0.000 0.998 62 R CA -0.429 55.788 56.100 0.195 0.000 0.895 62 R CB 1.770 32.121 30.300 0.085 0.000 1.195 62 R HN 1.130 nan 8.270 nan 0.000 0.450 63 C N 5.862 125.270 119.300 0.181 0.000 2.632 63 C HA 0.170 4.627 4.460 -0.005 0.000 0.415 63 C C 1.936 176.818 174.990 -0.181 0.000 1.332 63 C CA -0.461 58.484 59.018 -0.122 0.000 1.874 63 C CB -0.927 26.647 27.740 -0.276 0.000 2.596 63 C HN 0.902 nan 8.230 nan 0.000 0.590 64 F N 3.963 123.765 119.950 -0.247 0.000 2.293 64 F HA 0.057 4.581 4.527 -0.006 0.000 0.300 64 F C 2.046 177.698 175.800 -0.246 0.000 1.086 64 F CA 1.601 59.480 58.000 -0.202 0.000 1.375 64 F CB -0.660 38.226 39.000 -0.190 0.000 1.045 64 F HN 0.555 nan 8.300 nan 0.000 0.516 65 S N 0.021 114.909 115.700 -1.354 0.000 2.398 65 S HA -0.097 4.370 4.470 -0.005 0.000 0.220 65 S C 2.032 176.195 174.600 -0.728 0.000 1.046 65 S CA 0.769 58.363 58.200 -1.010 0.000 0.953 65 S CB -0.871 61.730 63.200 -0.998 0.000 0.856 65 S HN 0.658 nan 8.310 nan 0.000 0.506 66 C N 0.540 119.516 119.300 -0.539 0.000 2.799 66 C HA 0.519 4.976 4.460 -0.005 0.000 0.267 66 C C 0.968 175.815 174.990 -0.238 0.000 1.257 66 C CA 0.229 59.062 59.018 -0.310 0.000 1.702 66 C CB -1.444 26.250 27.740 -0.077 0.000 1.934 66 C HN 0.733 nan 8.230 nan 0.000 0.594 67 H N -0.443 118.612 119.070 -0.025 0.000 3.395 67 H HA -0.181 4.372 4.556 -0.005 0.000 0.222 67 H C 0.777 176.125 175.328 0.032 0.000 1.099 67 H CA 1.127 57.178 56.048 0.006 0.000 1.182 67 H CB -1.963 27.804 29.762 0.008 0.000 1.188 67 H HN 0.860 nan 8.280 nan 0.000 0.317 68 A N 0.858 123.740 122.820 0.104 0.000 2.440 68 A HA 0.660 4.977 4.320 -0.005 0.000 0.251 68 A C 0.829 178.492 177.584 0.131 0.000 1.089 68 A CA 0.356 52.461 52.037 0.115 0.000 0.779 68 A CB 0.463 19.542 19.000 0.131 0.000 1.022 68 A HN 0.594 nan 8.150 nan 0.000 0.492 69 A N 2.042 124.916 122.820 0.091 0.000 2.312 69 A HA 0.688 5.005 4.320 -0.005 0.000 0.328 69 A C -0.521 177.067 177.584 0.007 0.000 1.158 69 A CA -0.454 51.621 52.037 0.063 0.000 0.821 69 A CB 0.982 20.003 19.000 0.036 0.000 1.170 69 A HN 1.188 nan 8.150 nan 0.000 0.490 70 V N 2.929 122.804 119.914 -0.064 0.000 2.686 70 V HA 0.533 4.650 4.120 -0.005 0.000 0.306 70 V C -1.008 174.977 176.094 -0.183 0.000 1.065 70 V CA -0.593 61.585 62.300 -0.203 0.000 0.894 70 V CB 1.781 33.413 31.823 -0.318 0.000 1.004 70 V HN 1.149 nan 8.190 nan 0.000 0.424 71 D N 2.665 122.873 120.400 -0.320 0.000 2.837 71 D HA 0.465 5.102 4.640 -0.005 0.000 0.294 71 D C -0.087 175.949 176.300 -0.439 0.000 1.158 71 D CA -1.124 52.750 54.000 -0.210 0.000 1.073 71 D CB 0.666 41.448 40.800 -0.031 0.000 1.419 71 D HN 0.339 nan 8.370 nan 0.000 0.584 72 R N -1.292 119.115 120.500 -0.154 0.000 3.333 72 R HA -0.183 4.154 4.340 -0.005 0.000 0.256 72 R C -0.951 175.250 176.300 -0.164 0.000 1.010 72 R CA 0.190 56.219 56.100 -0.117 0.000 0.680 72 R CB -1.909 28.316 30.300 -0.125 0.000 1.102 72 R HN 0.381 nan 8.270 nan 0.000 0.440 73 W N 0.939 122.247 121.300 0.012 0.000 2.181 73 W HA 0.170 4.827 4.660 -0.005 0.000 0.335 73 W C 1.026 177.567 176.519 0.036 0.000 1.310 73 W CA 0.124 57.484 57.345 0.025 0.000 1.226 73 W CB 0.464 29.952 29.460 0.046 0.000 1.155 73 W HN 0.224 nan 8.180 nan 0.000 0.565 74 Q N 1.422 121.374 119.800 0.253 0.000 2.451 74 Q HA 0.224 4.561 4.340 -0.005 0.000 0.281 74 Q C -1.204 174.927 176.000 0.218 0.000 1.099 74 Q CA -1.557 54.363 55.803 0.195 0.000 0.806 74 Q CB 2.143 30.952 28.738 0.119 0.000 1.419 74 Q HN 0.407 nan 8.270 nan 0.000 0.427 75 Y N 0.414 120.771 120.300 0.094 0.000 2.810 75 Y HA 0.129 4.676 4.550 -0.004 0.000 0.332 75 Y C 1.216 177.165 175.900 0.080 0.000 1.243 75 Y CA 2.356 60.504 58.100 0.079 0.000 1.537 75 Y CB 0.132 38.623 38.460 0.052 0.000 1.265 75 Y HN 0.861 nan 8.280 nan 0.000 0.572 76 G N 3.439 111.853 108.800 -0.643 0.000 2.217 76 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.246 76 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.246 76 G C -0.095 174.725 174.900 -0.134 0.000 0.990 76 G CA 0.026 44.842 45.100 -0.474 0.000 0.627 76 G HN 0.668 nan 8.290 nan 0.000 0.522 77 D N 0.716 121.116 120.400 0.001 0.000 2.423 77 D HA 0.464 5.101 4.640 -0.005 0.000 0.238 77 D C 0.491 176.884 176.300 0.155 0.000 1.142 77 D CA 0.966 55.047 54.000 0.135 0.000 0.884 77 D CB 1.434 42.430 40.800 0.328 0.000 1.199 77 D HN 0.246 nan 8.370 nan 0.000 0.438 78 S N 0.915 116.725 115.700 0.185 0.000 2.433 78 S HA 0.507 4.974 4.470 -0.005 0.000 0.310 78 S C 0.942 175.745 174.600 0.338 0.000 1.097 78 S CA -0.422 57.887 58.200 0.182 0.000 1.103 78 S CB 1.299 64.574 63.200 0.125 0.000 0.992 78 S HN 0.402 nan 8.310 nan 0.000 0.469 79 A N 4.953 127.963 122.820 0.318 0.000 1.883 79 A HA -0.019 4.298 4.320 -0.005 0.000 0.217 79 A C 1.998 179.909 177.584 0.545 0.000 1.186 79 A CA 1.977 54.298 52.037 0.473 0.000 0.624 79 A CB -1.019 18.112 19.000 0.219 0.000 0.822 79 A HN 0.812 nan 8.150 nan 0.000 0.444 80 V N -0.176 119.936 119.914 0.331 0.000 2.427 80 V HA -0.129 3.988 4.120 -0.005 0.000 0.248 80 V C 2.794 179.034 176.094 0.243 0.000 1.051 80 V CA 1.760 64.221 62.300 0.267 0.000 1.048 80 V CB -1.410 30.493 31.823 0.132 0.000 0.666 80 V HN 0.619 nan 8.190 nan 0.000 0.456 81 G N 0.208 109.132 108.800 0.207 0.000 2.446 81 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.217 81 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.217 81 G C 1.702 176.709 174.900 0.179 0.000 1.168 81 G CA 0.482 45.675 45.100 0.154 0.000 0.771 81 G HN 0.331 nan 8.290 nan 0.000 0.551 82 R N -0.247 120.394 120.500 0.235 0.000 2.096 82 R HA -0.052 4.285 4.340 -0.005 0.000 0.235 82 R C 2.118 178.581 176.300 0.272 0.000 1.127 82 R CA 1.383 57.578 56.100 0.157 0.000 0.968 82 R CB -1.218 29.077 30.300 -0.009 0.000 0.861 82 R HN 0.692 nan 8.270 nan 0.000 0.440 83 H N 0.735 120.002 119.070 0.329 0.000 2.321 83 H HA -0.026 4.527 4.556 -0.005 0.000 0.300 83 H C 2.146 177.564 175.328 0.150 0.000 1.087 83 H CA 1.425 57.671 56.048 0.330 0.000 1.319 83 H CB 0.287 30.198 29.762 0.248 0.000 1.379 83 H HN 0.065 nan 8.280 nan 0.000 0.501 84 R N 0.433 121.058 120.500 0.209 0.000 2.081 84 R HA -0.125 4.212 4.340 -0.005 0.000 0.235 84 R C 2.486 178.839 176.300 0.087 0.000 1.131 84 R CA 1.361 57.506 56.100 0.076 0.000 0.960 84 R CB -0.112 30.210 30.300 0.037 0.000 0.856 84 R HN 0.304 nan 8.270 nan 0.000 0.436 85 K N 0.761 121.220 120.400 0.098 0.000 2.026 85 K HA -0.121 4.196 4.320 -0.005 0.000 0.208 85 K C 1.874 178.512 176.600 0.064 0.000 1.048 85 K CA 1.442 57.767 56.287 0.062 0.000 0.929 85 K CB 0.113 32.639 32.500 0.044 0.000 0.713 85 K HN -0.000 nan 8.250 nan 0.000 0.439 86 V N -0.243 119.728 119.914 0.096 0.000 2.591 86 V HA -0.064 4.053 4.120 -0.005 0.000 0.249 86 V C 1.124 177.279 176.094 0.101 0.000 1.053 86 V CA 1.346 63.697 62.300 0.086 0.000 1.068 86 V CB 0.443 32.320 31.823 0.090 0.000 0.689 86 V HN 0.298 nan 8.190 nan 0.000 0.462 87 S N 0.304 116.089 115.700 0.142 0.000 2.293 87 S HA 0.321 4.788 4.470 -0.005 0.000 0.154 87 S C -1.528 173.108 174.600 0.060 0.000 1.602 87 S CA -0.933 57.334 58.200 0.111 0.000 1.260 87 S CB 1.202 64.503 63.200 0.168 0.000 1.270 87 S HN 0.251 nan 8.310 nan 0.000 0.416 88 P HA -0.039 nan 4.420 nan 0.000 0.221 88 P C 0.289 177.580 177.300 -0.015 0.000 1.145 88 P CA 0.942 64.046 63.100 0.006 0.000 0.795 88 P CB 0.058 31.764 31.700 0.009 0.000 0.775 89 N N -1.035 117.657 118.700 -0.014 0.000 2.238 89 N HA 0.030 4.768 4.740 -0.005 0.000 0.222 89 N C 0.141 175.623 175.510 -0.046 0.000 1.133 89 N CA -0.210 52.823 53.050 -0.029 0.000 0.854 89 N CB -0.407 38.066 38.487 -0.024 0.000 1.041 89 N HN 0.136 nan 8.380 nan 0.000 0.510 90 C N 1.850 121.120 119.300 -0.050 0.000 2.590 90 C HA 0.089 4.546 4.460 -0.005 0.000 0.411 90 C C 1.993 176.949 174.990 -0.058 0.000 1.420 90 C CA -0.177 58.803 59.018 -0.063 0.000 1.643 90 C CB -0.218 27.465 27.740 -0.094 0.000 2.528 90 C HN 0.446 nan 8.230 nan 0.000 0.606 91 R N 3.068 123.535 120.500 -0.055 0.000 2.092 91 R HA -0.094 4.243 4.340 -0.005 0.000 0.231 91 R C 1.782 178.215 176.300 0.222 0.000 1.119 91 R CA 1.800 57.886 56.100 -0.024 0.000 0.970 91 R CB -0.349 29.745 30.300 -0.343 0.000 0.864 91 R HN 0.898 nan 8.270 nan 0.000 0.440 92 F N 1.751 121.786 119.950 0.143 0.000 2.075 92 F HA -0.183 4.341 4.527 -0.005 0.000 0.297 92 F C 1.998 177.829 175.800 0.053 0.000 1.113 92 F CA 1.305 59.429 58.000 0.205 0.000 1.218 92 F CB -0.132 38.802 39.000 -0.110 0.000 0.984 92 F HN -0.161 nan 8.300 nan 0.000 0.472 93 I N 0.800 121.249 120.570 -0.201 0.000 2.361 93 I HA -0.312 3.855 4.170 -0.005 0.000 0.251 93 I C 2.027 178.009 176.117 -0.224 0.000 1.133 93 I CA 1.425 62.523 61.300 -0.338 0.000 1.413 93 I CB -1.738 36.053 38.000 -0.347 0.000 1.073 93 I HN 0.416 nan 8.210 nan 0.000 0.424 94 N N 0.781 119.412 118.700 -0.116 0.000 2.461 94 N HA -0.036 4.701 4.740 -0.005 0.000 0.188 94 N C 1.160 176.651 175.510 -0.032 0.000 1.134 94 N CA 0.667 53.681 53.050 -0.059 0.000 0.878 94 N CB 0.256 38.732 38.487 -0.018 0.000 0.972 94 N HN 0.444 nan 8.380 nan 0.000 0.456 95 G N 1.046 109.808 108.800 -0.063 0.000 2.147 95 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.244 95 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.244 95 G C 0.284 175.224 174.900 0.067 0.000 1.005 95 G CA 0.184 45.264 45.100 -0.032 0.000 0.713 95 G HN 0.511 nan 8.290 nan 0.000 0.515 96 F N 0.199 120.133 119.950 -0.027 0.000 2.269 96 F HA 0.105 4.632 4.527 -0.001 0.000 0.301 96 F C 1.954 177.637 175.800 -0.194 0.000 1.082 96 F CA 1.615 59.532 58.000 -0.139 0.000 1.360 96 F CB 0.070 38.921 39.000 -0.249 0.000 1.041 96 F HN 0.264 nan 8.300 nan 0.000 0.512 97 Y N 0.773 121.162 120.300 0.147 0.000 2.461 97 Y HA 0.253 4.799 4.550 -0.006 0.000 0.277 97 Y C 0.440 176.351 175.900 0.018 0.000 1.182 97 Y CA -0.501 57.658 58.100 0.098 0.000 1.276 97 Y CB -0.591 38.095 38.460 0.377 0.000 1.087 97 Y HN -0.165 nan 8.280 nan 0.000 0.519 98 L N 1.652 122.914 121.223 0.066 0.000 2.477 98 L HA -0.000 4.337 4.340 -0.005 0.000 0.272 98 L C 1.015 177.876 176.870 -0.014 0.000 1.157 98 L CA 0.242 55.098 54.840 0.027 0.000 0.889 98 L CB 0.450 42.502 42.059 -0.013 0.000 1.158 98 L HN 0.328 nan 8.230 nan 0.000 0.473 99 E N 0.000 120.208 120.200 0.013 0.000 2.725 99 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 99 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 99 E CB 0.000 29.707 29.700 0.012 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440