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 3m45_1_B DATA FIRST_RESID 33 DATA SEQUENCE GQFPLTQNVT VVEGGTAILT cRVDQNDNTS LQWSNPAQQT LYFDDKKALR DATA SEQUENCE DNRIELVRAS WHELSISVSD VSLSDEGQYT cSLFTMPVKT SKAYLTVLGV DATA SEQUENCE P 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 33 G HA2 0.000 nan 3.960 nan 0.000 0.244 33 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 33 G C 0.000 175.031 174.900 0.219 0.000 0.946 33 G CA 0.000 45.240 45.100 0.233 0.000 0.502 34 Q N 0.382 120.244 119.800 0.103 0.000 2.963 34 Q HA 0.566 4.907 4.340 0.002 0.000 0.262 34 Q C -1.508 174.325 176.000 -0.277 0.000 1.318 34 Q CA -0.212 55.542 55.803 -0.082 0.000 1.089 34 Q CB -0.352 28.290 28.738 -0.159 0.000 1.424 34 Q HN 0.259 nan 8.270 nan 0.000 0.560 35 F N 2.361 122.280 119.950 -0.051 0.000 2.574 35 F HA 0.439 4.968 4.527 0.002 0.000 0.313 35 F C -2.183 173.574 175.800 -0.073 0.000 1.130 35 F CA -2.282 55.679 58.000 -0.064 0.000 0.936 35 F CB 1.986 40.959 39.000 -0.044 0.000 1.219 35 F HN 0.296 nan 8.300 nan 0.000 0.445 36 P HA 0.274 nan 4.420 nan 0.000 0.276 36 P C -1.129 176.180 177.300 0.014 0.000 1.235 36 P CA 0.043 63.126 63.100 -0.028 0.000 0.772 36 P CB 1.022 32.639 31.700 -0.137 0.000 0.871 37 L N 2.595 123.826 121.223 0.013 0.000 2.362 37 L HA 0.639 4.980 4.340 0.002 0.000 0.275 37 L C 0.696 177.589 176.870 0.037 0.000 0.998 37 L CA -0.298 54.558 54.840 0.027 0.000 0.820 37 L CB 2.230 44.312 42.059 0.040 0.000 1.270 37 L HN 0.350 nan 8.230 nan 0.000 0.415 38 T N 1.447 116.034 114.554 0.056 0.000 2.812 38 T HA 0.589 4.940 4.350 0.002 0.000 0.294 38 T C -1.475 173.293 174.700 0.112 0.000 1.159 38 T CA -0.418 61.754 62.100 0.119 0.000 1.008 38 T CB 2.092 71.075 68.868 0.191 0.000 1.289 38 T HN 0.655 nan 8.240 nan 0.000 0.514 39 Q N 1.174 121.054 119.800 0.133 0.000 2.421 39 Q HA 0.470 4.811 4.340 0.002 0.000 0.280 39 Q C -1.090 174.979 176.000 0.116 0.000 1.085 39 Q CA -1.220 54.644 55.803 0.101 0.000 0.807 39 Q CB 1.376 30.156 28.738 0.070 0.000 1.405 39 Q HN 0.520 nan 8.270 nan 0.000 0.419 40 N N 0.501 119.268 118.700 0.112 0.000 2.412 40 N HA 0.129 4.870 4.740 0.002 0.000 0.254 40 N C -0.989 174.568 175.510 0.078 0.000 1.232 40 N CA 0.281 53.407 53.050 0.126 0.000 0.880 40 N CB 0.604 39.173 38.487 0.137 0.000 1.076 40 N HN 0.215 nan 8.380 nan 0.000 0.458 41 V N 1.457 121.405 119.914 0.057 0.000 2.604 41 V HA 0.441 4.562 4.120 0.002 0.000 0.305 41 V C 0.203 176.309 176.094 0.019 0.000 1.043 41 V CA -0.672 61.632 62.300 0.005 0.000 0.888 41 V CB 2.087 33.871 31.823 -0.065 0.000 0.995 41 V HN 0.589 nan 8.190 nan 0.000 0.429 42 T N 3.707 118.269 114.554 0.014 0.000 2.807 42 T HA 0.692 5.044 4.350 0.002 0.000 0.279 42 T C -0.873 173.824 174.700 -0.006 0.000 0.993 42 T CA -0.381 61.731 62.100 0.020 0.000 0.970 42 T CB 1.752 70.641 68.868 0.034 0.000 0.950 42 T HN 0.521 nan 8.240 nan 0.000 0.441 43 V N 3.509 123.417 119.914 -0.010 0.000 2.971 43 V HA 0.583 4.704 4.120 0.002 0.000 0.309 43 V C -0.837 175.250 176.094 -0.011 0.000 1.130 43 V CA -0.697 61.589 62.300 -0.022 0.000 0.964 43 V CB 2.381 34.176 31.823 -0.048 0.000 1.029 43 V HN 0.716 nan 8.190 nan 0.000 0.427 44 V N 4.505 124.412 119.914 -0.012 0.000 2.555 44 V HA 0.230 4.351 4.120 0.002 0.000 0.286 44 V C 0.647 176.736 176.094 -0.009 0.000 1.044 44 V CA -0.072 62.225 62.300 -0.006 0.000 1.026 44 V CB 1.285 33.104 31.823 -0.006 0.000 0.981 44 V HN 1.014 nan 8.190 nan 0.000 0.480 45 E N 3.635 123.833 120.200 -0.003 0.000 2.765 45 E HA 0.069 4.420 4.350 0.002 0.000 0.256 45 E C 1.263 177.859 176.600 -0.006 0.000 0.935 45 E CA 0.997 57.395 56.400 -0.003 0.000 0.954 45 E CB -0.149 29.552 29.700 0.002 0.000 0.908 45 E HN 1.070 nan 8.360 nan 0.000 0.500 46 G N 2.562 111.356 108.800 -0.009 0.000 2.199 46 G HA2 -0.257 3.704 3.960 0.002 0.000 0.254 46 G HA3 -0.257 3.704 3.960 0.002 0.000 0.254 46 G C 0.509 175.400 174.900 -0.015 0.000 0.982 46 G CA 0.064 45.158 45.100 -0.010 0.000 0.632 46 G HN 0.923 nan 8.290 nan 0.000 0.529 47 G N -0.980 107.808 108.800 -0.020 0.000 2.535 47 G HA2 0.557 4.518 3.960 0.002 0.000 0.282 47 G HA3 0.557 4.518 3.960 0.002 0.000 0.282 47 G C -0.261 174.618 174.900 -0.036 0.000 1.350 47 G CA 0.605 45.690 45.100 -0.025 0.000 1.039 47 G HN 0.642 nan 8.290 nan 0.000 0.509 48 T N 0.367 114.896 114.554 -0.043 0.000 2.786 48 T HA 0.606 4.957 4.350 0.002 0.000 0.283 48 T C 0.100 174.754 174.700 -0.076 0.000 0.992 48 T CA -0.037 62.029 62.100 -0.057 0.000 0.954 48 T CB 1.286 70.124 68.868 -0.049 0.000 0.934 48 T HN 0.797 nan 8.240 nan 0.000 0.440 49 A N 4.001 126.756 122.820 -0.108 0.000 2.306 49 A HA 0.830 5.151 4.320 0.002 0.000 0.314 49 A C -0.344 177.135 177.584 -0.176 0.000 1.164 49 A CA -0.669 51.280 52.037 -0.146 0.000 0.822 49 A CB 0.352 19.234 19.000 -0.197 0.000 1.130 49 A HN 0.872 nan 8.150 nan 0.000 0.496 50 I N 2.458 122.927 120.570 -0.169 0.000 2.389 50 I HA 0.279 4.450 4.170 0.002 0.000 0.288 50 I C -0.862 175.116 176.117 -0.231 0.000 0.999 50 I CA -0.254 60.934 61.300 -0.186 0.000 1.129 50 I CB 1.614 39.544 38.000 -0.116 0.000 1.288 50 I HN 0.481 nan 8.210 nan 0.000 0.444 51 L N 6.176 127.177 121.223 -0.370 0.000 2.272 51 L HA 0.490 4.831 4.340 0.002 0.000 0.289 51 L C -0.275 176.494 176.870 -0.167 0.000 1.032 51 L CA -0.193 54.367 54.840 -0.467 0.000 0.810 51 L CB 1.576 42.952 42.059 -1.138 0.000 1.205 51 L HN 0.536 nan 8.230 nan 0.000 0.422 52 T N 1.993 116.637 114.554 0.150 0.000 2.812 52 T HA 0.311 4.663 4.350 0.002 0.000 0.282 52 T C -0.991 173.960 174.700 0.418 0.000 0.990 52 T CA -0.339 61.927 62.100 0.277 0.000 0.960 52 T CB 1.546 70.488 68.868 0.123 0.000 0.948 52 T HN 0.618 nan 8.240 nan 0.000 0.438 53 c N 4.975 123.798 118.600 0.372 0.000 2.408 53 c HA 0.772 5.343 4.570 0.002 0.000 0.321 53 c C -0.407 173.720 174.090 0.061 0.000 1.245 53 c CA -0.642 55.754 56.329 0.111 0.000 1.523 53 c CB 0.084 42.453 42.510 -0.236 0.000 2.178 53 c HN 0.959 nan 8.230 nan 0.000 0.488 54 R N 3.533 124.060 120.500 0.044 0.000 2.740 54 R HA 0.828 5.169 4.340 0.002 0.000 0.282 54 R C -1.535 174.796 176.300 0.052 0.000 0.969 54 R CA -0.627 55.512 56.100 0.064 0.000 0.918 54 R CB 2.299 32.647 30.300 0.079 0.000 1.175 54 R HN 0.581 nan 8.270 nan 0.000 0.464 55 V N 1.986 121.950 119.914 0.083 0.000 2.525 55 V HA 0.121 4.242 4.120 0.002 0.000 0.299 55 V C -0.189 176.037 176.094 0.220 0.000 1.034 55 V CA -0.681 61.669 62.300 0.082 0.000 0.863 55 V CB 1.734 33.538 31.823 -0.031 0.000 0.999 55 V HN 0.742 nan 8.190 nan 0.000 0.423 56 D N 1.838 122.352 120.400 0.191 0.000 2.097 56 D HA -0.051 4.590 4.640 0.002 0.000 0.197 56 D C 0.694 177.167 176.300 0.289 0.000 0.984 56 D CA 1.626 55.754 54.000 0.212 0.000 0.826 56 D CB 0.299 41.178 40.800 0.132 0.000 0.973 56 D HN 0.656 nan 8.370 nan 0.000 0.460 57 Q N -0.050 119.871 119.800 0.202 0.000 2.321 57 Q HA 0.539 4.880 4.340 0.002 0.000 0.270 57 Q C -0.963 175.069 176.000 0.053 0.000 1.032 57 Q CA -0.423 55.493 55.803 0.189 0.000 0.784 57 Q CB 2.718 31.521 28.738 0.109 0.000 1.264 57 Q HN 0.022 nan 8.270 nan 0.000 0.448 58 N N 1.258 119.969 118.700 0.018 0.000 2.815 58 N HA 0.058 4.799 4.740 0.002 0.000 0.253 58 N C -1.722 173.693 175.510 -0.160 0.000 1.202 58 N CA -0.266 52.680 53.050 -0.173 0.000 0.925 58 N CB 1.579 39.864 38.487 -0.337 0.000 1.622 58 N HN 0.641 nan 8.380 nan 0.000 0.497 59 D N 0.981 121.177 120.400 -0.340 0.000 2.466 59 D HA 0.171 4.812 4.640 0.002 0.000 0.271 59 D C 0.802 176.228 176.300 -1.456 0.000 1.193 59 D CA 0.063 53.653 54.000 -0.685 0.000 1.103 59 D CB -0.452 40.071 40.800 -0.462 0.000 1.184 59 D HN 0.375 nan 8.370 nan 0.000 0.593 60 N N -1.019 116.701 118.700 -1.634 0.000 2.389 60 N HA -0.105 4.636 4.740 0.002 0.000 0.194 60 N C -0.247 174.884 175.510 -0.631 0.000 1.008 60 N CA 0.766 53.122 53.050 -1.157 0.000 0.898 60 N CB -0.807 37.359 38.487 -0.536 0.000 0.957 60 N HN 0.403 nan 8.380 nan 0.000 0.447 61 T N 0.595 114.859 114.554 -0.484 0.000 2.908 61 T HA 0.054 4.405 4.350 0.002 0.000 0.301 61 T C 0.507 175.095 174.700 -0.186 0.000 1.019 61 T CA 0.067 62.018 62.100 -0.248 0.000 1.152 61 T CB 0.568 69.312 68.868 -0.207 0.000 0.966 61 T HN -0.021 nan 8.240 nan 0.000 0.540 62 S N 2.485 118.140 115.700 -0.074 0.000 2.580 62 S HA 0.410 4.881 4.470 0.002 0.000 0.274 62 S C 0.178 174.707 174.600 -0.120 0.000 1.329 62 S CA -0.697 57.431 58.200 -0.121 0.000 1.036 62 S CB 0.272 63.342 63.200 -0.217 0.000 0.919 62 S HN 0.403 nan 8.310 nan 0.000 0.515 63 L N 2.229 123.319 121.223 -0.221 0.000 2.330 63 L HA 0.636 4.977 4.340 0.002 0.000 0.271 63 L C -0.051 176.652 176.870 -0.278 0.000 1.013 63 L CA -0.423 54.272 54.840 -0.242 0.000 0.816 63 L CB 1.433 43.375 42.059 -0.195 0.000 1.287 63 L HN 0.562 nan 8.230 nan 0.000 0.435 64 Q N 0.989 120.666 119.800 -0.206 0.000 2.281 64 Q HA 0.294 4.635 4.340 0.002 0.000 0.263 64 Q C -2.091 173.891 176.000 -0.030 0.000 0.989 64 Q CA -0.587 55.213 55.803 -0.005 0.000 0.852 64 Q CB 1.687 30.570 28.738 0.243 0.000 1.337 64 Q HN 0.546 nan 8.270 nan 0.000 0.418 65 W N 1.701 123.090 121.300 0.149 0.000 2.381 65 W HA 0.583 5.244 4.660 0.001 0.000 0.329 65 W C -0.095 176.534 176.519 0.184 0.000 1.157 65 W CA -0.167 57.274 57.345 0.161 0.000 1.240 65 W CB 2.051 31.621 29.460 0.184 0.000 1.199 65 W HN 0.461 nan 8.180 nan 0.000 0.579 66 S N 1.744 117.739 115.700 0.491 0.000 2.549 66 S HA 0.293 4.764 4.470 0.002 0.000 0.280 66 S C -0.426 174.318 174.600 0.240 0.000 1.109 66 S CA -1.032 57.350 58.200 0.303 0.000 0.905 66 S CB 1.368 64.681 63.200 0.189 0.000 1.081 66 S HN 0.536 nan 8.310 nan 0.000 0.477 67 N N 1.156 119.896 118.700 0.067 0.000 2.418 67 N HA 0.418 5.159 4.740 0.002 0.000 0.283 67 N C -2.511 172.788 175.510 -0.352 0.000 1.267 67 N CA -1.699 51.188 53.050 -0.271 0.000 0.975 67 N CB -0.754 37.630 38.487 -0.171 0.000 1.167 67 N HN 0.118 nan 8.380 nan 0.000 0.581 68 P HA 0.070 nan 4.420 nan 0.000 0.230 68 P C 0.194 177.407 177.300 -0.145 0.000 1.158 68 P CA 1.328 64.237 63.100 -0.318 0.000 0.769 68 P CB 0.031 31.524 31.700 -0.344 0.000 0.807 69 A N -1.150 121.601 122.820 -0.116 0.000 2.345 69 A HA 0.080 4.401 4.320 0.002 0.000 0.225 69 A C 0.630 178.199 177.584 -0.025 0.000 1.243 69 A CA 0.221 52.227 52.037 -0.052 0.000 0.875 69 A CB -0.307 18.669 19.000 -0.039 0.000 0.929 69 A HN -0.062 nan 8.150 nan 0.000 0.502 70 Q N -1.349 118.437 119.800 -0.023 0.000 2.431 70 Q HA -0.189 4.153 4.340 0.002 0.000 0.230 70 Q C -0.376 175.650 176.000 0.044 0.000 0.701 70 Q CA 1.269 57.084 55.803 0.019 0.000 1.290 70 Q CB -2.339 26.413 28.738 0.025 0.000 1.362 70 Q HN 0.897 nan 8.270 nan 0.000 0.762 71 Q N 0.603 120.424 119.800 0.035 0.000 2.327 71 Q HA 0.368 4.709 4.340 0.002 0.000 0.254 71 Q C -0.033 176.026 176.000 0.098 0.000 0.952 71 Q CA 0.242 56.077 55.803 0.053 0.000 0.884 71 Q CB 0.681 29.439 28.738 0.033 0.000 1.224 71 Q HN 0.031 nan 8.270 nan 0.000 0.422 72 T N 2.933 117.553 114.554 0.110 0.000 2.851 72 T HA 0.158 4.509 4.350 0.002 0.000 0.298 72 T C 1.036 175.825 174.700 0.148 0.000 0.977 72 T CA -0.143 62.056 62.100 0.165 0.000 1.126 72 T CB 0.465 69.431 68.868 0.163 0.000 0.916 72 T HN 0.450 nan 8.240 nan 0.000 0.529 73 L N 1.528 122.889 121.223 0.231 0.000 2.262 73 L HA 0.339 4.680 4.340 0.002 0.000 0.197 73 L C -0.242 176.727 176.870 0.165 0.000 1.073 73 L CA 0.561 55.535 54.840 0.223 0.000 0.800 73 L CB 0.184 42.455 42.059 0.353 0.000 0.987 73 L HN 0.568 nan 8.230 nan 0.000 0.470 74 Y N -1.602 118.853 120.300 0.259 0.000 2.479 74 Y HA 0.342 4.892 4.550 0.001 0.000 0.338 74 Y C -1.190 174.885 175.900 0.292 0.000 1.055 74 Y CA -0.832 57.417 58.100 0.249 0.000 1.023 74 Y CB 2.324 40.922 38.460 0.231 0.000 1.287 74 Y HN -0.179 nan 8.280 nan 0.000 0.447 75 F N 5.336 125.435 119.950 0.248 0.000 2.366 75 F HA 0.403 4.930 4.527 0.001 0.000 0.366 75 F C 0.203 176.130 175.800 0.211 0.000 1.096 75 F CA -0.421 57.700 58.000 0.200 0.000 1.060 75 F CB -0.017 39.046 39.000 0.105 0.000 1.282 75 F HN 0.719 nan 8.300 nan 0.000 0.450 76 D N 2.110 122.464 120.400 -0.076 0.000 3.452 76 D HA -0.328 4.314 4.640 0.002 0.000 0.164 76 D C 0.790 177.228 176.300 0.230 0.000 1.074 76 D CA 2.001 56.037 54.000 0.059 0.000 1.069 76 D CB -0.353 40.483 40.800 0.059 0.000 0.527 76 D HN 0.678 nan 8.370 nan 0.000 0.558 77 D N 0.687 121.222 120.400 0.224 0.000 2.336 77 D HA -0.028 4.614 4.640 0.002 0.000 0.229 77 D C 0.195 176.715 176.300 0.367 0.000 1.061 77 D CA 0.656 54.811 54.000 0.257 0.000 0.875 77 D CB -0.108 40.791 40.800 0.166 0.000 0.904 77 D HN 0.092 nan 8.370 nan 0.000 0.525 78 K N 1.317 121.927 120.400 0.349 0.000 2.253 78 K HA 0.194 4.515 4.320 0.002 0.000 0.277 78 K C 0.083 176.680 176.600 -0.004 0.000 1.053 78 K CA -0.575 55.835 56.287 0.205 0.000 0.892 78 K CB 2.207 34.820 32.500 0.188 0.000 1.102 78 K HN 0.081 nan 8.250 nan 0.000 0.469 79 K N 1.681 121.937 120.400 -0.239 0.000 2.326 79 K HA 0.197 4.518 4.320 0.002 0.000 0.275 79 K C 0.189 176.569 176.600 -0.366 0.000 1.018 79 K CA 0.040 55.848 56.287 -0.798 0.000 0.962 79 K CB 0.921 33.100 32.500 -0.534 0.000 0.953 79 K HN 0.646 nan 8.250 nan 0.000 0.475 80 A N 4.474 127.094 122.820 -0.334 0.000 2.284 80 A HA 0.186 4.507 4.320 0.002 0.000 0.219 80 A C -0.254 177.272 177.584 -0.097 0.000 2.353 80 A CA -0.331 51.630 52.037 -0.126 0.000 1.164 80 A CB -0.548 18.433 19.000 -0.031 0.000 1.293 80 A HN 0.633 nan 8.150 nan 0.000 0.586 81 L N 2.353 123.541 121.223 -0.058 0.000 2.584 81 L HA 0.093 4.434 4.340 0.002 0.000 0.272 81 L C 0.015 176.863 176.870 -0.037 0.000 1.195 81 L CA 0.203 55.028 54.840 -0.025 0.000 0.920 81 L CB 0.101 42.168 42.059 0.014 0.000 1.173 81 L HN 0.280 nan 8.230 nan 0.000 0.489 82 R N 4.190 124.674 120.500 -0.025 0.000 2.242 82 R HA 0.223 4.564 4.340 0.002 0.000 0.334 82 R C -0.784 175.516 176.300 0.001 0.000 1.071 82 R CA -0.185 55.905 56.100 -0.017 0.000 0.922 82 R CB 0.019 30.311 30.300 -0.014 0.000 1.023 82 R HN 0.533 nan 8.270 nan 0.000 0.458 83 D N 2.810 123.217 120.400 0.012 0.000 2.470 83 D HA -0.017 4.624 4.640 0.002 0.000 0.233 83 D C 0.672 176.990 176.300 0.030 0.000 1.372 83 D CA -0.444 53.569 54.000 0.022 0.000 0.994 83 D CB 0.727 41.547 40.800 0.033 0.000 1.377 83 D HN 0.470 nan 8.370 nan 0.000 0.586 84 N N 3.365 122.079 118.700 0.024 0.000 2.519 84 N HA -0.163 4.578 4.740 0.002 0.000 0.186 84 N C 0.803 176.332 175.510 0.032 0.000 1.062 84 N CA 0.432 53.499 53.050 0.029 0.000 0.910 84 N CB -0.065 38.434 38.487 0.020 0.000 0.958 84 N HN 0.398 nan 8.380 nan 0.000 0.445 85 R N -0.040 120.477 120.500 0.028 0.000 2.307 85 R HA 0.281 4.622 4.340 0.002 0.000 0.199 85 R C 0.275 176.590 176.300 0.025 0.000 1.000 85 R CA 0.336 56.447 56.100 0.019 0.000 1.023 85 R CB 0.192 30.498 30.300 0.009 0.000 0.908 85 R HN 0.272 nan 8.270 nan 0.000 0.473 86 I N 1.473 122.080 120.570 0.060 0.000 2.330 86 I HA 0.192 4.363 4.170 0.002 0.000 0.289 86 I C -0.191 176.034 176.117 0.180 0.000 1.001 86 I CA -0.295 61.062 61.300 0.095 0.000 1.193 86 I CB 1.431 39.512 38.000 0.135 0.000 1.345 86 I HN 0.010 nan 8.210 nan 0.000 0.461 87 E N 4.504 124.761 120.200 0.095 0.000 2.393 87 E HA 0.500 4.852 4.350 0.002 0.000 0.265 87 E C -1.422 175.094 176.600 -0.139 0.000 0.941 87 E CA -1.175 55.275 56.400 0.083 0.000 0.801 87 E CB 2.811 32.532 29.700 0.035 0.000 1.313 87 E HN 0.232 nan 8.360 nan 0.000 0.435 88 L N 2.135 123.244 121.223 -0.189 0.000 2.255 88 L HA 0.172 4.513 4.340 0.002 0.000 0.289 88 L C 0.171 176.935 176.870 -0.177 0.000 1.046 88 L CA 0.263 54.882 54.840 -0.369 0.000 0.816 88 L CB 1.077 42.959 42.059 -0.295 0.000 1.197 88 L HN 0.535 nan 8.230 nan 0.000 0.427 89 V N 4.265 124.076 119.914 -0.172 0.000 2.302 89 V HA 0.140 4.261 4.120 0.002 0.000 0.243 89 V C 0.900 176.955 176.094 -0.067 0.000 1.036 89 V CA 0.999 63.241 62.300 -0.097 0.000 1.020 89 V CB -0.475 31.297 31.823 -0.085 0.000 0.657 89 V HN 0.846 nan 8.190 nan 0.000 0.453 90 R N -0.808 119.654 120.500 -0.064 0.000 2.579 90 R HA 0.595 4.937 4.340 0.002 0.000 0.260 90 R C -1.717 174.580 176.300 -0.006 0.000 1.103 90 R CA 0.191 56.276 56.100 -0.024 0.000 0.942 90 R CB 1.667 31.967 30.300 -0.000 0.000 1.251 90 R HN 0.244 nan 8.270 nan 0.000 0.450 91 A N 2.574 125.400 122.820 0.011 0.000 2.335 91 A HA 0.733 5.054 4.320 0.002 0.000 0.304 91 A C -0.948 176.664 177.584 0.047 0.000 1.118 91 A CA -0.170 51.893 52.037 0.043 0.000 0.757 91 A CB 1.312 20.351 19.000 0.064 0.000 1.188 91 A HN 0.894 nan 8.150 nan 0.000 0.460 92 S N 0.861 116.604 115.700 0.072 0.000 2.688 92 S HA 0.567 5.038 4.470 0.002 0.000 0.275 92 S C -0.128 174.583 174.600 0.185 0.000 1.175 92 S CA -0.565 57.673 58.200 0.064 0.000 0.818 92 S CB 0.293 63.516 63.200 0.038 0.000 1.157 92 S HN 0.630 nan 8.310 nan 0.000 0.482 93 W N 0.860 122.147 121.300 -0.022 0.000 2.421 93 W HA 0.087 4.749 4.660 0.003 0.000 0.270 93 W C 1.593 177.906 176.519 -0.344 0.000 1.233 93 W CA 1.206 58.449 57.345 -0.169 0.000 1.226 93 W CB -1.329 28.012 29.460 -0.199 0.000 1.121 93 W HN 0.848 nan 8.180 nan 0.000 0.579 94 H N -2.126 117.060 119.070 0.193 0.000 2.705 94 H HA 0.202 4.759 4.556 0.001 0.000 0.269 94 H C -0.045 175.323 175.328 0.068 0.000 0.998 94 H CA 0.383 56.498 56.048 0.111 0.000 1.193 94 H CB 0.801 30.617 29.762 0.090 0.000 1.485 94 H HN -0.021 nan 8.280 nan 0.000 0.521 95 E N 0.936 121.217 120.200 0.135 0.000 2.321 95 E HA 0.307 4.658 4.350 0.002 0.000 0.281 95 E C -1.938 174.712 176.600 0.084 0.000 0.910 95 E CA -0.949 55.511 56.400 0.101 0.000 0.770 95 E CB 1.702 31.462 29.700 0.100 0.000 1.225 95 E HN -0.000 nan 8.360 nan 0.000 0.417 96 L N 3.080 124.360 121.223 0.095 0.000 2.343 96 L HA 0.600 4.942 4.340 0.002 0.000 0.278 96 L C -1.549 175.500 176.870 0.299 0.000 0.996 96 L CA -0.128 54.798 54.840 0.143 0.000 0.831 96 L CB 1.785 43.904 42.059 0.100 0.000 1.232 96 L HN 0.426 nan 8.230 nan 0.000 0.413 97 S N 5.779 121.572 115.700 0.154 0.000 2.538 97 S HA 0.838 5.309 4.470 0.002 0.000 0.288 97 S C -0.760 173.781 174.600 -0.099 0.000 1.108 97 S CA -0.561 57.692 58.200 0.089 0.000 0.971 97 S CB 1.524 64.740 63.200 0.027 0.000 1.041 97 S HN 0.642 nan 8.310 nan 0.000 0.483 98 I N -0.142 120.283 120.570 -0.242 0.000 2.969 98 I HA 0.845 5.016 4.170 0.002 0.000 0.307 98 I C -0.690 175.256 176.117 -0.285 0.000 1.149 98 I CA -0.920 60.188 61.300 -0.321 0.000 1.008 98 I CB 2.419 40.187 38.000 -0.387 0.000 1.232 98 I HN 0.587 nan 8.210 nan 0.000 0.435 99 S N 2.659 118.234 115.700 -0.208 0.000 2.482 99 S HA 0.778 5.249 4.470 0.002 0.000 0.303 99 S C -0.702 173.814 174.600 -0.140 0.000 1.091 99 S CA -0.674 57.425 58.200 -0.168 0.000 1.057 99 S CB 1.823 64.956 63.200 -0.111 0.000 1.031 99 S HN 0.541 nan 8.310 nan 0.000 0.485 100 V N 3.256 123.076 119.914 -0.157 0.000 2.357 100 V HA 0.609 4.730 4.120 0.002 0.000 0.284 100 V C 0.488 176.534 176.094 -0.081 0.000 1.018 100 V CA -0.535 61.698 62.300 -0.112 0.000 0.841 100 V CB 0.942 32.679 31.823 -0.144 0.000 0.991 100 V HN 1.095 nan 8.190 nan 0.000 0.437 101 S N 2.617 118.288 115.700 -0.047 0.000 2.687 101 S HA 0.440 4.911 4.470 0.002 0.000 0.283 101 S C -0.024 174.561 174.600 -0.025 0.000 1.170 101 S CA -0.554 57.624 58.200 -0.036 0.000 1.008 101 S CB 1.173 64.358 63.200 -0.025 0.000 1.026 101 S HN 0.792 nan 8.310 nan 0.000 0.541 102 D N -0.017 120.370 120.400 -0.022 0.000 2.697 102 D HA -0.139 4.502 4.640 0.002 0.000 0.235 102 D C 0.171 176.462 176.300 -0.015 0.000 1.167 102 D CA 0.876 54.867 54.000 -0.015 0.000 0.656 102 D CB -1.597 39.198 40.800 -0.008 0.000 1.025 102 D HN 0.774 nan 8.370 nan 0.000 0.419 103 V N -0.225 119.675 119.914 -0.022 0.000 2.715 103 V HA 0.448 4.569 4.120 0.002 0.000 0.299 103 V C 0.612 176.700 176.094 -0.009 0.000 1.054 103 V CA 0.529 62.817 62.300 -0.021 0.000 1.077 103 V CB 1.763 33.562 31.823 -0.041 0.000 0.972 103 V HN 0.353 nan 8.190 nan 0.000 0.484 104 S N 4.921 120.620 115.700 -0.001 0.000 2.726 104 S HA 0.567 5.038 4.470 0.002 0.000 0.308 104 S C 0.741 175.346 174.600 0.009 0.000 1.115 104 S CA -0.704 57.499 58.200 0.004 0.000 0.965 104 S CB 1.470 64.674 63.200 0.007 0.000 1.145 104 S HN 0.771 nan 8.310 nan 0.000 0.532 105 L N 1.240 122.469 121.223 0.011 0.000 2.137 105 L HA -0.136 4.205 4.340 0.002 0.000 0.213 105 L C 2.681 179.562 176.870 0.018 0.000 1.085 105 L CA 1.663 56.513 54.840 0.017 0.000 0.760 105 L CB -0.848 41.222 42.059 0.018 0.000 0.893 105 L HN 0.937 nan 8.230 nan 0.000 0.434 106 S N -2.123 113.587 115.700 0.016 0.000 2.603 106 S HA -0.059 4.412 4.470 0.002 0.000 0.220 106 S C 1.232 175.844 174.600 0.020 0.000 0.967 106 S CA 0.298 58.507 58.200 0.015 0.000 0.920 106 S CB -0.248 62.959 63.200 0.012 0.000 0.773 106 S HN 0.356 nan 8.310 nan 0.000 0.529 107 D N 1.636 122.055 120.400 0.032 0.000 2.347 107 D HA 0.057 4.699 4.640 0.002 0.000 0.213 107 D C 0.648 177.002 176.300 0.090 0.000 0.985 107 D CA 0.291 54.336 54.000 0.075 0.000 0.879 107 D CB -0.114 40.726 40.800 0.066 0.000 0.919 107 D HN 0.735 nan 8.370 nan 0.000 0.526 108 E N 0.320 120.533 120.200 0.022 0.000 2.413 108 E HA 0.307 4.658 4.350 0.002 0.000 0.263 108 E C 0.457 176.982 176.600 -0.125 0.000 1.015 108 E CA 0.126 56.504 56.400 -0.038 0.000 0.916 108 E CB 0.444 30.142 29.700 -0.002 0.000 0.947 108 E HN 0.149 nan 8.360 nan 0.000 0.440 109 G N 2.640 111.198 108.800 -0.404 0.000 2.340 109 G HA2 -0.066 3.895 3.960 0.002 0.000 0.282 109 G HA3 -0.066 3.895 3.960 0.002 0.000 0.282 109 G C -1.424 173.158 174.900 -0.531 0.000 1.312 109 G CA -0.700 44.092 45.100 -0.512 0.000 0.942 109 G HN 0.601 nan 8.290 nan 0.000 0.495 110 Q N -0.118 119.567 119.800 -0.191 0.000 2.322 110 Q HA 0.649 4.990 4.340 0.002 0.000 0.256 110 Q C -1.211 174.764 176.000 -0.042 0.000 0.960 110 Q CA -0.300 55.531 55.803 0.046 0.000 0.934 110 Q CB 0.390 29.228 28.738 0.166 0.000 1.200 110 Q HN 0.443 nan 8.270 nan 0.000 0.435 111 Y N 1.214 121.565 120.300 0.085 0.000 2.376 111 Y HA 0.538 5.089 4.550 0.002 0.000 0.325 111 Y C 0.424 176.528 175.900 0.340 0.000 1.199 111 Y CA -0.553 57.672 58.100 0.207 0.000 1.206 111 Y CB 2.100 40.667 38.460 0.179 0.000 1.229 111 Y HN 0.560 nan 8.280 nan 0.000 0.480 112 T N 0.472 115.307 114.554 0.467 0.000 2.921 112 T HA 0.456 4.807 4.350 0.002 0.000 0.297 112 T C -1.222 173.460 174.700 -0.029 0.000 1.013 112 T CA -0.729 61.495 62.100 0.207 0.000 0.990 112 T CB 0.740 69.657 68.868 0.082 0.000 1.023 112 T HN 0.864 nan 8.240 nan 0.000 0.447 113 c N 3.558 121.890 118.600 -0.447 0.000 2.358 113 c HA 0.860 5.431 4.570 0.002 0.000 0.342 113 c C 0.024 173.833 174.090 -0.468 0.000 1.234 113 c CA -0.058 55.770 56.329 -0.834 0.000 1.969 113 c CB 0.326 42.047 42.510 -1.316 0.000 2.346 113 c HN 0.994 nan 8.230 nan 0.000 0.525 114 S N 3.916 119.339 115.700 -0.461 0.000 2.521 114 S HA 0.710 5.182 4.470 0.002 0.000 0.295 114 S C -1.160 173.045 174.600 -0.658 0.000 1.098 114 S CA -0.416 57.459 58.200 -0.541 0.000 0.999 114 S CB 1.544 64.358 63.200 -0.644 0.000 1.034 114 S HN 0.795 nan 8.310 nan 0.000 0.483 115 L N 3.010 123.864 121.223 -0.615 0.000 2.341 115 L HA 0.640 4.981 4.340 0.002 0.000 0.278 115 L C -1.405 175.130 176.870 -0.559 0.000 1.005 115 L CA -0.294 54.254 54.840 -0.487 0.000 0.818 115 L CB 0.728 42.602 42.059 -0.308 0.000 1.259 115 L HN 0.666 nan 8.230 nan 0.000 0.418 116 F N 3.504 123.369 119.950 -0.141 0.000 2.753 116 F HA 0.251 4.779 4.527 0.002 0.000 0.314 116 F C 1.087 176.823 175.800 -0.106 0.000 1.215 116 F CA -0.431 57.514 58.000 -0.092 0.000 1.243 116 F CB -0.030 38.947 39.000 -0.039 0.000 1.400 116 F HN 0.589 nan 8.300 nan 0.000 0.548 117 T N -1.852 112.665 114.554 -0.063 0.000 2.698 117 T HA 0.228 4.579 4.350 0.002 0.000 0.295 117 T C 0.108 174.784 174.700 -0.040 0.000 1.007 117 T CA -0.752 61.294 62.100 -0.091 0.000 0.980 117 T CB 1.299 70.054 68.868 -0.188 0.000 1.036 117 T HN 0.354 nan 8.240 nan 0.000 0.526 118 M N 2.415 121.982 119.600 -0.055 0.000 2.023 118 M HA 0.363 4.844 4.480 0.002 0.000 0.325 118 M C -2.353 173.918 176.300 -0.049 0.000 0.963 118 M CA -1.933 53.349 55.300 -0.030 0.000 0.928 118 M CB 0.944 33.531 32.600 -0.022 0.000 1.429 118 M HN 0.653 nan 8.290 nan 0.000 0.404 119 P HA 0.253 nan 4.420 nan 0.000 0.279 119 P C -0.869 176.399 177.300 -0.054 0.000 1.276 119 P CA -0.636 62.447 63.100 -0.028 0.000 0.801 119 P CB 0.683 32.371 31.700 -0.020 0.000 1.127 120 V N 0.243 120.136 119.914 -0.035 0.000 2.740 120 V HA 0.102 4.223 4.120 0.002 0.000 0.303 120 V C 0.057 176.065 176.094 -0.144 0.000 1.054 120 V CA 0.073 62.312 62.300 -0.103 0.000 1.106 120 V CB -0.186 31.595 31.823 -0.070 0.000 0.957 120 V HN 0.446 nan 8.190 nan 0.000 0.486 121 K N 4.373 124.642 120.400 -0.217 0.000 2.221 121 K HA 0.654 4.975 4.320 0.002 0.000 0.258 121 K C -0.432 176.051 176.600 -0.197 0.000 0.944 121 K CA -0.483 55.703 56.287 -0.167 0.000 0.823 121 K CB 2.002 34.392 32.500 -0.183 0.000 1.113 121 K HN 0.878 nan 8.250 nan 0.000 0.431 122 T N -2.155 112.328 114.554 -0.119 0.000 2.901 122 T HA 0.631 4.982 4.350 0.002 0.000 0.293 122 T C -0.710 173.946 174.700 -0.072 0.000 1.084 122 T CA -0.886 61.133 62.100 -0.136 0.000 1.008 122 T CB 1.845 70.653 68.868 -0.099 0.000 1.170 122 T HN 0.381 nan 8.240 nan 0.000 0.509 123 S N -0.181 115.466 115.700 -0.088 0.000 2.533 123 S HA 0.582 5.053 4.470 0.002 0.000 0.271 123 S C -1.772 172.825 174.600 -0.005 0.000 1.143 123 S CA -0.900 57.281 58.200 -0.033 0.000 0.891 123 S CB 1.208 64.381 63.200 -0.044 0.000 1.105 123 S HN 0.787 nan 8.310 nan 0.000 0.468 124 K N 1.883 122.326 120.400 0.071 0.000 2.270 124 K HA 0.769 5.090 4.320 0.002 0.000 0.255 124 K C -0.992 175.740 176.600 0.219 0.000 0.936 124 K CA -0.788 55.591 56.287 0.153 0.000 0.809 124 K CB 1.971 34.555 32.500 0.140 0.000 1.131 124 K HN 0.630 nan 8.250 nan 0.000 0.427 125 A N 2.871 125.890 122.820 0.332 0.000 2.319 125 A HA 0.322 4.643 4.320 0.002 0.000 0.310 125 A C -1.723 176.052 177.584 0.318 0.000 1.152 125 A CA -0.560 51.664 52.037 0.312 0.000 0.783 125 A CB 0.412 19.621 19.000 0.347 0.000 1.184 125 A HN 0.766 nan 8.150 nan 0.000 0.474 126 Y N 3.009 123.405 120.300 0.161 0.000 2.350 126 Y HA 0.495 5.047 4.550 0.002 0.000 0.340 126 Y C -0.349 175.621 175.900 0.117 0.000 1.006 126 Y CA -0.648 57.546 58.100 0.156 0.000 1.166 126 Y CB 1.125 39.646 38.460 0.102 0.000 1.168 126 Y HN 0.635 nan 8.280 nan 0.000 0.502 127 L N 7.581 128.664 121.223 -0.234 0.000 2.260 127 L HA 0.369 4.710 4.340 0.002 0.000 0.289 127 L C -0.118 176.656 176.870 -0.160 0.000 1.057 127 L CA 0.013 54.755 54.840 -0.162 0.000 0.811 127 L CB 0.799 42.718 42.059 -0.233 0.000 1.184 127 L HN 0.717 nan 8.230 nan 0.000 0.429 128 T N 4.181 118.773 114.554 0.063 0.000 2.795 128 T HA 0.634 4.985 4.350 0.002 0.000 0.282 128 T C -0.608 174.122 174.700 0.050 0.000 0.980 128 T CA -0.567 61.613 62.100 0.133 0.000 1.012 128 T CB 0.931 69.962 68.868 0.270 0.000 0.936 128 T HN 0.373 nan 8.240 nan 0.000 0.457 129 V N 6.011 125.952 119.914 0.045 0.000 2.357 129 V HA 0.447 4.568 4.120 0.002 0.000 0.284 129 V C -0.499 175.615 176.094 0.032 0.000 1.018 129 V CA -0.964 61.350 62.300 0.023 0.000 0.841 129 V CB 1.069 32.898 31.823 0.010 0.000 0.991 129 V HN 0.760 nan 8.190 nan 0.000 0.437 130 L N 4.240 125.477 121.223 0.024 0.000 2.312 130 L HA 0.638 4.979 4.340 0.002 0.000 0.281 130 L C 1.016 177.895 176.870 0.016 0.000 1.070 130 L CA 0.334 55.188 54.840 0.023 0.000 0.805 130 L CB 1.206 43.277 42.059 0.019 0.000 1.174 130 L HN 0.743 nan 8.230 nan 0.000 0.434 131 G N 2.895 111.705 108.800 0.016 0.000 2.491 131 G HA2 0.354 4.315 3.960 0.002 0.000 0.242 131 G HA3 0.354 4.315 3.960 0.002 0.000 0.242 131 G C -0.261 174.644 174.900 0.009 0.000 1.266 131 G CA -0.437 44.670 45.100 0.012 0.000 0.844 131 G HN 0.394 nan 8.290 nan 0.000 0.571 132 V N 4.231 124.149 119.914 0.006 0.000 2.637 132 V HA 0.162 4.283 4.120 0.002 0.000 0.296 132 V C -0.593 175.504 176.094 0.005 0.000 1.046 132 V CA -0.936 61.367 62.300 0.005 0.000 1.066 132 V CB 0.762 32.587 31.823 0.003 0.000 0.968 132 V HN 0.819 nan 8.190 nan 0.000 0.483 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.103 63.100 0.005 0.000 0.800 133 P CB 0.000 31.703 31.700 0.004 0.000 0.726