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 1ao7_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYCTE FTPTEKDEYA cRVNHVTLSQ PCIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.293 176.300 -0.012 0.000 1.140 0 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 0 M CB 0.000 32.601 32.600 0.002 0.000 1.302 1 I N 1.784 122.329 120.570 -0.042 0.000 2.575 1 I HA 0.363 4.533 4.170 -0.000 0.000 0.285 1 I C -0.416 175.736 176.117 0.059 0.000 1.085 1 I CA 0.452 61.724 61.300 -0.046 0.000 1.403 1 I CB 0.934 38.817 38.000 -0.195 0.000 1.409 1 I HN 0.702 nan 8.210 nan 0.000 0.557 2 Q N 5.962 125.815 119.800 0.089 0.000 2.274 2 Q HA 0.509 4.849 4.340 -0.000 0.000 0.268 2 Q C -1.084 175.026 176.000 0.182 0.000 1.015 2 Q CA -0.698 55.209 55.803 0.173 0.000 0.775 2 Q CB 2.770 31.585 28.738 0.128 0.000 1.256 2 Q HN 0.526 nan 8.270 nan 0.000 0.442 3 R N 1.076 121.742 120.500 0.277 0.000 2.621 3 R HA 0.520 4.859 4.340 -0.000 0.000 0.292 3 R C -0.839 175.599 176.300 0.229 0.000 0.969 3 R CA -0.750 55.480 56.100 0.218 0.000 0.887 3 R CB 2.085 32.502 30.300 0.194 0.000 1.180 3 R HN 0.392 nan 8.270 nan 0.000 0.450 4 T N 4.536 119.176 114.554 0.143 0.000 2.869 4 T HA 0.240 4.590 4.350 -0.000 0.000 0.295 4 T C -2.027 172.699 174.700 0.042 0.000 0.987 4 T CA -1.197 60.953 62.100 0.084 0.000 1.109 4 T CB 0.913 69.828 68.868 0.078 0.000 0.932 4 T HN 0.355 nan 8.240 nan 0.000 0.518 5 P HA 0.253 nan 4.420 nan 0.000 0.275 5 P C -0.807 176.507 177.300 0.022 0.000 1.227 5 P CA -0.563 62.542 63.100 0.008 0.000 0.781 5 P CB 0.883 32.484 31.700 -0.164 0.000 0.906 6 K N 2.972 123.404 120.400 0.053 0.000 2.211 6 K HA 0.503 4.822 4.320 -0.000 0.000 0.275 6 K C -0.019 176.613 176.600 0.053 0.000 1.024 6 K CA -0.626 55.693 56.287 0.054 0.000 0.887 6 K CB 0.948 33.488 32.500 0.067 0.000 1.084 6 K HN 0.450 nan 8.250 nan 0.000 0.463 7 I N 2.490 123.097 120.570 0.062 0.000 2.441 7 I HA 0.235 4.405 4.170 -0.000 0.000 0.295 7 I C -0.307 175.900 176.117 0.150 0.000 0.994 7 I CA -0.751 60.600 61.300 0.085 0.000 1.144 7 I CB 1.668 39.696 38.000 0.048 0.000 1.314 7 I HN 0.379 nan 8.210 nan 0.000 0.445 8 Q N 4.942 124.886 119.800 0.240 0.000 2.275 8 Q HA 0.435 4.775 4.340 -0.000 0.000 0.266 8 Q C -1.363 174.903 176.000 0.444 0.000 1.002 8 Q CA -0.551 55.449 55.803 0.328 0.000 0.761 8 Q CB 3.468 32.409 28.738 0.338 0.000 1.255 8 Q HN 0.515 nan 8.270 nan 0.000 0.446 9 V N 5.191 125.327 119.914 0.369 0.000 2.334 9 V HA 0.661 4.781 4.120 -0.000 0.000 0.281 9 V C -1.660 174.680 176.094 0.409 0.000 1.016 9 V CA -0.108 62.349 62.300 0.261 0.000 0.832 9 V CB 0.220 32.152 31.823 0.182 0.000 0.999 9 V HN 0.711 nan 8.190 nan 0.000 0.439 10 Y N 3.066 123.410 120.300 0.074 0.000 2.728 10 Y HA 0.891 5.440 4.550 -0.000 0.000 0.330 10 Y C -0.204 175.625 175.900 -0.119 0.000 1.234 10 Y CA -0.851 57.319 58.100 0.117 0.000 1.070 10 Y CB 0.893 39.431 38.460 0.130 0.000 1.300 10 Y HN 0.601 nan 8.280 nan 0.000 0.467 11 S N -0.019 115.704 115.700 0.039 0.000 2.704 11 S HA 0.493 4.963 4.470 -0.000 0.000 0.305 11 S C 0.582 175.222 174.600 0.066 0.000 1.107 11 S CA -0.720 57.428 58.200 -0.086 0.000 0.993 11 S CB 2.282 65.542 63.200 0.099 0.000 1.110 11 S HN 0.965 nan 8.310 nan 0.000 0.534 12 R N -0.034 120.474 120.500 0.012 0.000 2.119 12 R HA 0.059 4.399 4.340 -0.000 0.000 0.222 12 R C -0.033 176.117 176.300 -0.251 0.000 1.088 12 R CA 0.916 56.939 56.100 -0.128 0.000 0.984 12 R CB -0.079 30.077 30.300 -0.240 0.000 0.884 12 R HN 0.741 nan 8.270 nan 0.000 0.447 13 H N -0.729 118.446 119.070 0.175 0.000 2.834 13 H HA 0.352 4.908 4.556 -0.000 0.000 0.369 13 H C -2.438 172.989 175.328 0.166 0.000 1.174 13 H CA -2.787 53.348 56.048 0.146 0.000 1.165 13 H CB 1.521 31.358 29.762 0.125 0.000 1.820 13 H HN -0.062 nan 8.280 nan 0.000 0.558 14 P HA 0.040 nan 4.420 nan 0.000 0.262 14 P C -0.631 176.797 177.300 0.214 0.000 1.199 14 P CA 0.036 63.266 63.100 0.217 0.000 0.763 14 P CB 0.182 31.974 31.700 0.153 0.000 0.790 15 A N 4.287 127.268 122.820 0.269 0.000 2.484 15 A HA 0.109 4.429 4.320 -0.000 0.000 0.268 15 A C 0.194 177.870 177.584 0.154 0.000 1.114 15 A CA 0.219 52.416 52.037 0.266 0.000 0.780 15 A CB -0.316 18.997 19.000 0.522 0.000 1.061 15 A HN 0.520 nan 8.150 nan 0.000 0.505 16 E N 2.834 123.085 120.200 0.086 0.000 2.216 16 E HA 0.193 4.543 4.350 -0.000 0.000 0.260 16 E C -0.967 175.639 176.600 0.010 0.000 0.880 16 E CA -0.967 55.459 56.400 0.043 0.000 0.765 16 E CB 1.073 30.787 29.700 0.024 0.000 1.174 16 E HN 0.753 nan 8.360 nan 0.000 0.417 17 N N 1.163 119.876 118.700 0.022 0.000 2.294 17 N HA 0.014 4.754 4.740 -0.000 0.000 0.248 17 N C 1.222 176.718 175.510 -0.023 0.000 1.242 17 N CA 1.702 54.755 53.050 0.005 0.000 0.848 17 N CB 0.394 38.893 38.487 0.020 0.000 1.084 17 N HN 0.870 nan 8.380 nan 0.000 0.457 18 G N 0.075 108.848 108.800 -0.044 0.000 2.267 18 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 18 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 18 G C 0.086 174.944 174.900 -0.070 0.000 0.998 18 G CA 0.277 45.348 45.100 -0.048 0.000 0.620 18 G HN 0.526 nan 8.290 nan 0.000 0.529 19 K N 0.923 121.272 120.400 -0.085 0.000 2.118 19 K HA 0.534 4.854 4.320 -0.000 0.000 0.267 19 K C 0.207 176.716 176.600 -0.152 0.000 0.991 19 K CA -0.112 56.121 56.287 -0.090 0.000 0.916 19 K CB 1.625 34.090 32.500 -0.060 0.000 1.041 19 K HN 0.186 nan 8.250 nan 0.000 0.455 20 S N 1.900 117.524 115.700 -0.127 0.000 2.548 20 S HA 0.153 4.623 4.470 -0.000 0.000 0.277 20 S C -0.171 174.350 174.600 -0.132 0.000 1.315 20 S CA -0.250 57.848 58.200 -0.170 0.000 1.050 20 S CB 0.202 63.327 63.200 -0.126 0.000 0.918 20 S HN 0.631 nan 8.310 nan 0.000 0.497 21 N N 1.912 120.490 118.700 -0.203 0.000 3.316 21 N HA 0.528 5.268 4.740 -0.000 0.000 0.300 21 N C -2.117 173.367 175.510 -0.042 0.000 1.567 21 N CA -0.621 52.449 53.050 0.033 0.000 0.821 21 N CB 0.910 39.424 38.487 0.044 0.000 1.748 21 N HN 0.530 nan 8.380 nan 0.000 0.603 22 F N 0.795 120.874 119.950 0.216 0.000 2.547 22 F HA 0.493 5.020 4.527 -0.000 0.000 0.316 22 F C -0.205 175.398 175.800 -0.329 0.000 1.121 22 F CA -0.737 57.252 58.000 -0.018 0.000 0.911 22 F CB 1.626 40.574 39.000 -0.087 0.000 1.179 22 F HN 0.211 nan 8.300 nan 0.000 0.443 23 L N 4.805 125.633 121.223 -0.657 0.000 2.289 23 L HA 0.549 4.889 4.340 -0.000 0.000 0.285 23 L C -0.943 175.570 176.870 -0.594 0.000 1.049 23 L CA -0.205 54.017 54.840 -1.031 0.000 0.804 23 L CB 0.504 41.567 42.059 -1.661 0.000 1.195 23 L HN 0.482 nan 8.230 nan 0.000 0.428 24 N N 3.341 121.643 118.700 -0.663 0.000 2.269 24 N HA 0.441 5.181 4.740 -0.000 0.000 0.304 24 N C -1.539 173.686 175.510 -0.476 0.000 1.072 24 N CA -0.366 52.322 53.050 -0.604 0.000 0.802 24 N CB 1.916 39.799 38.487 -1.007 0.000 1.348 24 N HN 0.605 nan 8.380 nan 0.000 0.484 25 c N 3.126 121.643 118.600 -0.140 0.000 2.455 25 c HA 0.420 4.990 4.570 -0.000 0.000 0.321 25 c C -1.170 173.068 174.090 0.246 0.000 1.102 25 c CA -0.758 55.599 56.329 0.047 0.000 1.413 25 c CB -1.418 41.096 42.510 0.006 0.000 1.952 25 c HN 0.682 nan 8.230 nan 0.000 0.428 26 Y N 6.627 127.059 120.300 0.220 0.000 2.353 26 Y HA 0.573 5.123 4.550 -0.000 0.000 0.340 26 Y C -0.042 176.001 175.900 0.239 0.000 0.972 26 Y CA -0.555 57.711 58.100 0.277 0.000 1.157 26 Y CB 1.192 39.874 38.460 0.369 0.000 1.157 26 Y HN 0.653 nan 8.280 nan 0.000 0.495 27 V N 3.825 123.693 119.914 -0.077 0.000 2.398 27 V HA 0.898 5.018 4.120 -0.000 0.000 0.286 27 V C -0.433 175.588 176.094 -0.121 0.000 1.026 27 V CA -0.296 61.966 62.300 -0.063 0.000 0.868 27 V CB 0.712 32.525 31.823 -0.017 0.000 0.982 27 V HN 0.817 nan 8.190 nan 0.000 0.443 28 S N 2.012 117.678 115.700 -0.057 0.000 2.651 28 S HA 0.852 5.322 4.470 -0.000 0.000 0.279 28 S C 0.635 175.323 174.600 0.146 0.000 1.148 28 S CA -0.088 58.115 58.200 0.005 0.000 0.837 28 S CB 1.327 64.396 63.200 -0.219 0.000 1.138 28 S HN 2.616 nan 8.310 nan 0.000 0.478 29 G N 0.490 109.349 108.800 0.098 0.000 2.179 29 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.257 29 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.257 29 G C -0.223 174.755 174.900 0.130 0.000 1.010 29 G CA 0.664 45.816 45.100 0.086 0.000 0.736 29 G HN 1.558 nan 8.290 nan 0.000 0.513 30 F N -1.475 118.532 119.950 0.096 0.000 2.411 30 F HA 0.915 5.443 4.527 0.000 0.000 0.324 30 F C 0.161 176.171 175.800 0.349 0.000 1.086 30 F CA -1.824 56.213 58.000 0.062 0.000 1.028 30 F CB 1.215 40.035 39.000 -0.300 0.000 1.284 30 F HN 0.221 nan 8.300 nan 0.000 0.501 31 H N -0.042 119.352 119.070 0.540 0.000 3.141 31 H HA 0.293 4.849 4.556 -0.000 0.000 0.309 31 H C -2.921 172.715 175.328 0.513 0.000 1.083 31 H CA -1.230 55.123 56.048 0.508 0.000 1.466 31 H CB 2.112 32.001 29.762 0.212 0.000 2.095 31 H HN 0.464 nan 8.280 nan 0.000 0.467 32 P HA -0.011 nan 4.420 nan 0.000 0.272 32 P C 0.597 178.067 177.300 0.285 0.000 1.254 32 P CA 0.133 63.331 63.100 0.164 0.000 0.795 32 P CB 0.799 32.533 31.700 0.057 0.000 1.022 33 S N -1.239 114.398 115.700 -0.104 0.000 2.402 33 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 33 S C 0.428 175.061 174.600 0.055 0.000 1.021 33 S CA 0.503 58.502 58.200 -0.335 0.000 0.974 33 S CB -1.317 61.297 63.200 -0.976 0.000 0.800 33 S HN 0.549 nan 8.310 nan 0.000 0.484 34 D N 1.709 122.096 120.400 -0.022 0.000 2.434 34 D HA 0.428 5.068 4.640 -0.000 0.000 0.252 34 D C -0.362 175.924 176.300 -0.022 0.000 1.185 34 D CA 0.037 54.010 54.000 -0.046 0.000 0.886 34 D CB 0.257 41.009 40.800 -0.080 0.000 1.148 34 D HN 0.455 nan 8.370 nan 0.000 0.483 35 I N 0.159 120.680 120.570 -0.082 0.000 2.841 35 I HA 0.223 4.393 4.170 -0.000 0.000 0.298 35 I C -1.390 174.632 176.117 -0.158 0.000 1.304 35 I CA -0.876 60.325 61.300 -0.164 0.000 1.019 35 I CB 2.460 40.137 38.000 -0.539 0.000 1.282 35 I HN 0.316 nan 8.210 nan 0.000 0.432 36 E N 5.831 125.934 120.200 -0.162 0.000 2.155 36 E HA 0.547 4.897 4.350 -0.000 0.000 0.264 36 E C -1.874 174.585 176.600 -0.236 0.000 0.886 36 E CA -0.552 55.755 56.400 -0.156 0.000 0.752 36 E CB 1.914 31.552 29.700 -0.104 0.000 1.133 36 E HN 0.351 nan 8.360 nan 0.000 0.414 37 V N 4.516 124.209 119.914 -0.368 0.000 2.540 37 V HA 0.410 4.530 4.120 -0.000 0.000 0.302 37 V C -0.511 175.293 176.094 -0.485 0.000 1.035 37 V CA -0.760 61.202 62.300 -0.563 0.000 0.873 37 V CB 1.959 33.098 31.823 -1.140 0.000 0.992 37 V HN 0.695 nan 8.190 nan 0.000 0.428 38 D N 3.250 123.472 120.400 -0.297 0.000 2.819 38 D HA 0.541 5.181 4.640 -0.000 0.000 0.232 38 D C -0.957 175.274 176.300 -0.114 0.000 1.160 38 D CA -0.312 53.593 54.000 -0.158 0.000 0.858 38 D CB 2.678 43.427 40.800 -0.086 0.000 1.610 38 D HN 0.312 nan 8.370 nan 0.000 0.481 39 L N 2.477 123.664 121.223 -0.060 0.000 2.289 39 L HA 0.500 4.840 4.340 -0.000 0.000 0.285 39 L C -0.255 176.624 176.870 0.015 0.000 1.049 39 L CA -0.616 54.202 54.840 -0.036 0.000 0.804 39 L CB 1.107 43.132 42.059 -0.057 0.000 1.195 39 L HN 0.151 nan 8.230 nan 0.000 0.428 40 L N 3.697 124.952 121.223 0.054 0.000 2.342 40 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 40 L C -0.400 176.559 176.870 0.150 0.000 1.008 40 L CA -0.667 54.218 54.840 0.077 0.000 0.818 40 L CB 2.098 44.183 42.059 0.044 0.000 1.296 40 L HN 0.488 nan 8.230 nan 0.000 0.427 41 K N 2.514 122.962 120.400 0.080 0.000 2.545 41 K HA 0.306 4.626 4.320 -0.000 0.000 0.252 41 K C -0.483 176.059 176.600 -0.097 0.000 0.948 41 K CA -0.502 55.747 56.287 -0.062 0.000 0.827 41 K CB 0.836 33.359 32.500 0.038 0.000 1.128 41 K HN 0.631 nan 8.250 nan 0.000 0.429 42 N N 3.046 121.655 118.700 -0.152 0.000 2.721 42 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 42 N C 0.397 175.884 175.510 -0.039 0.000 1.072 42 N CA 1.603 54.600 53.050 -0.089 0.000 0.710 42 N CB -1.240 37.196 38.487 -0.085 0.000 0.993 42 N HN 1.124 nan 8.380 nan 0.000 0.547 43 G N -1.210 107.578 108.800 -0.021 0.000 2.143 43 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 43 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 43 G C -0.285 174.614 174.900 -0.001 0.000 0.991 43 G CA 0.698 45.795 45.100 -0.005 0.000 0.689 43 G HN 0.527 nan 8.290 nan 0.000 0.522 44 E N -0.378 119.823 120.200 0.002 0.000 2.277 44 E HA 0.407 4.756 4.350 -0.000 0.000 0.266 44 E C 0.208 176.819 176.600 0.019 0.000 0.901 44 E CA -1.081 55.324 56.400 0.008 0.000 0.782 44 E CB 1.440 31.145 29.700 0.007 0.000 1.228 44 E HN 0.265 nan 8.360 nan 0.000 0.424 45 R N 1.451 121.960 120.500 0.016 0.000 2.522 45 R HA 0.199 4.539 4.340 -0.000 0.000 0.284 45 R C 0.071 176.389 176.300 0.031 0.000 1.032 45 R CA 0.189 56.300 56.100 0.019 0.000 1.049 45 R CB 0.238 30.546 30.300 0.013 0.000 0.956 45 R HN 0.380 nan 8.270 nan 0.000 0.422 46 I N 3.449 124.041 120.570 0.037 0.000 2.315 46 I HA 0.020 4.190 4.170 -0.000 0.000 0.291 46 I C 1.265 177.405 176.117 0.038 0.000 1.006 46 I CA 0.006 61.333 61.300 0.045 0.000 1.265 46 I CB 1.513 39.542 38.000 0.049 0.000 1.387 46 I HN 0.647 nan 8.210 nan 0.000 0.475 47 E N 4.248 124.469 120.200 0.036 0.000 2.033 47 E HA -0.105 4.245 4.350 -0.000 0.000 0.189 47 E C 0.824 177.447 176.600 0.037 0.000 0.979 47 E CA 0.826 57.248 56.400 0.036 0.000 0.802 47 E CB 0.177 29.894 29.700 0.029 0.000 0.763 47 E HN 0.370 nan 8.360 nan 0.000 0.449 48 K N 1.821 122.239 120.400 0.030 0.000 2.449 48 K HA 0.112 4.432 4.320 -0.000 0.000 0.237 48 K C -1.355 175.261 176.600 0.027 0.000 1.265 48 K CA -0.177 56.124 56.287 0.024 0.000 1.193 48 K CB 0.008 32.519 32.500 0.018 0.000 1.515 48 K HN -0.121 nan 8.250 nan 0.000 0.259 49 V N 2.488 122.429 119.914 0.045 0.000 2.459 49 V HA 0.228 4.348 4.120 -0.000 0.000 0.295 49 V C -0.126 175.994 176.094 0.043 0.000 1.029 49 V CA -0.848 61.493 62.300 0.069 0.000 0.874 49 V CB 1.712 33.615 31.823 0.134 0.000 0.985 49 V HN 0.477 nan 8.190 nan 0.000 0.438 50 E N 4.274 124.471 120.200 -0.005 0.000 2.204 50 E HA 0.454 4.804 4.350 -0.000 0.000 0.276 50 E C -0.896 175.583 176.600 -0.202 0.000 0.974 50 E CA -0.534 55.787 56.400 -0.132 0.000 0.815 50 E CB 1.513 31.149 29.700 -0.108 0.000 1.119 50 E HN 0.881 nan 8.360 nan 0.000 0.393 51 H N -0.830 118.056 119.070 -0.306 0.000 2.731 51 H HA 0.527 5.083 4.556 -0.000 0.000 0.368 51 H C -0.647 174.489 175.328 -0.319 0.000 1.168 51 H CA -1.045 54.630 56.048 -0.621 0.000 1.181 51 H CB 1.494 30.552 29.762 -1.173 0.000 1.743 51 H HN 0.460 nan 8.280 nan 0.000 0.547 52 S N 1.101 116.767 115.700 -0.056 0.000 2.707 52 S HA 0.124 4.594 4.470 -0.000 0.000 0.276 52 S C -0.246 174.396 174.600 0.070 0.000 1.179 52 S CA -1.031 57.181 58.200 0.021 0.000 0.992 52 S CB 1.057 64.292 63.200 0.059 0.000 1.030 52 S HN 0.629 nan 8.310 nan 0.000 0.554 53 D N 1.402 121.828 120.400 0.042 0.000 2.358 53 D HA 0.137 4.777 4.640 -0.000 0.000 0.258 53 D C 0.044 176.337 176.300 -0.013 0.000 1.223 53 D CA -0.161 53.853 54.000 0.023 0.000 0.886 53 D CB 0.430 41.233 40.800 0.006 0.000 1.120 53 D HN 0.469 nan 8.370 nan 0.000 0.482 54 L N 2.769 123.978 121.223 -0.023 0.000 2.667 54 L HA -0.046 4.294 4.340 -0.000 0.000 0.278 54 L C 0.255 177.064 176.870 -0.102 0.000 1.217 54 L CA 1.071 55.878 54.840 -0.055 0.000 0.935 54 L CB 0.141 42.162 42.059 -0.063 0.000 1.193 54 L HN 0.246 nan 8.230 nan 0.000 0.493 55 S N 3.588 119.117 115.700 -0.285 0.000 2.851 55 S HA 0.917 5.387 4.470 -0.000 0.000 0.313 55 S C -1.121 173.207 174.600 -0.454 0.000 1.163 55 S CA -0.249 57.651 58.200 -0.501 0.000 0.850 55 S CB 0.892 63.679 63.200 -0.688 0.000 1.245 55 S HN 0.586 nan 8.310 nan 0.000 0.558 56 F N -1.042 118.670 119.950 -0.398 0.000 2.741 56 F HA 0.811 5.338 4.527 -0.000 0.000 0.313 56 F C -0.418 175.410 175.800 0.046 0.000 1.153 56 F CA -0.961 56.913 58.000 -0.209 0.000 0.931 56 F CB 0.799 39.648 39.000 -0.252 0.000 1.335 56 F HN 0.373 nan 8.300 nan 0.000 0.460 57 S N 0.055 115.963 115.700 0.347 0.000 2.758 57 S HA 0.352 4.822 4.470 -0.000 0.000 0.292 57 S C 0.736 175.334 174.600 -0.004 0.000 1.131 57 S CA -0.943 57.371 58.200 0.190 0.000 0.997 57 S CB 1.515 64.804 63.200 0.150 0.000 1.111 57 S HN 0.685 nan 8.310 nan 0.000 0.552 58 K N 1.089 121.428 120.400 -0.102 0.000 2.228 58 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 58 K C 0.640 176.983 176.600 -0.428 0.000 1.045 58 K CA 1.676 57.808 56.287 -0.260 0.000 0.931 58 K CB -0.292 32.110 32.500 -0.163 0.000 0.727 58 K HN 0.610 nan 8.250 nan 0.000 0.458 59 D N -1.461 118.777 120.400 -0.269 0.000 2.395 59 D HA -0.069 4.571 4.640 -0.000 0.000 0.226 59 D C -0.289 175.924 176.300 -0.144 0.000 1.146 59 D CA -0.376 53.489 54.000 -0.225 0.000 0.830 59 D CB -0.569 40.185 40.800 -0.075 0.000 0.958 59 D HN 0.383 nan 8.370 nan 0.000 0.501 60 W N 0.210 121.423 121.300 -0.145 0.000 2.323 60 W HA -0.304 4.356 4.660 -0.000 0.000 0.261 60 W C 0.446 176.672 176.519 -0.488 0.000 1.029 60 W CA 0.548 57.658 57.345 -0.392 0.000 0.499 60 W CB -2.389 26.799 29.460 -0.453 0.000 2.045 60 W HN 0.223 nan 8.180 nan 0.000 1.374 61 S N 0.704 116.350 115.700 -0.091 0.000 2.565 61 S HA 0.574 5.044 4.470 -0.000 0.000 0.276 61 S C -0.186 174.279 174.600 -0.226 0.000 1.326 61 S CA -0.671 57.452 58.200 -0.128 0.000 1.045 61 S CB 0.744 63.941 63.200 -0.005 0.000 0.918 61 S HN 0.071 nan 8.310 nan 0.000 0.505 62 F N 1.627 121.398 119.950 -0.298 0.000 2.370 62 F HA 0.555 5.081 4.527 -0.000 0.000 0.324 62 F C 0.246 175.752 175.800 -0.490 0.000 1.116 62 F CA -0.739 56.952 58.000 -0.514 0.000 1.123 62 F CB 0.658 39.096 39.000 -0.936 0.000 1.238 62 F HN 0.751 nan 8.300 nan 0.000 0.536 63 Y N 0.310 120.611 120.300 0.001 0.000 2.524 63 Y HA 0.846 5.396 4.550 -0.000 0.000 0.347 63 Y C -2.065 173.933 175.900 0.164 0.000 1.005 63 Y CA -1.921 56.200 58.100 0.035 0.000 1.025 63 Y CB 1.160 39.638 38.460 0.030 0.000 1.275 63 Y HN 0.502 nan 8.280 nan 0.000 0.460 64 L N 3.426 124.879 121.223 0.383 0.000 2.506 64 L HA 0.663 5.003 4.340 -0.000 0.000 0.257 64 L C -1.911 175.191 176.870 0.386 0.000 0.964 64 L CA -0.764 54.285 54.840 0.349 0.000 0.836 64 L CB 2.402 44.687 42.059 0.376 0.000 1.384 64 L HN 0.864 nan 8.230 nan 0.000 0.410 65 L N 2.915 124.329 121.223 0.317 0.000 2.365 65 L HA 0.705 5.045 4.340 -0.000 0.000 0.273 65 L C -1.820 175.110 176.870 0.100 0.000 1.000 65 L CA -0.162 54.875 54.840 0.330 0.000 0.819 65 L CB 1.741 43.972 42.059 0.288 0.000 1.284 65 L HN 0.484 nan 8.230 nan 0.000 0.418 66 Y N 3.601 123.964 120.300 0.106 0.000 2.499 66 Y HA 0.718 5.268 4.550 0.000 0.000 0.347 66 Y C 0.056 175.938 175.900 -0.030 0.000 0.987 66 Y CA -0.342 57.791 58.100 0.055 0.000 1.044 66 Y CB 2.051 40.535 38.460 0.040 0.000 1.245 66 Y HN 0.975 nan 8.280 nan 0.000 0.461 67 C N 0.214 119.564 119.300 0.083 0.000 3.285 67 C HA 0.908 5.368 4.460 -0.000 0.000 0.325 67 C C -0.995 174.002 174.990 0.011 0.000 1.304 67 C CA -0.575 58.438 59.018 -0.009 0.000 1.319 67 C CB 1.583 29.311 27.740 -0.020 0.000 1.640 67 C HN 0.927 nan 8.230 nan 0.000 0.477 68 T N 2.020 116.543 114.554 -0.051 0.000 3.105 68 T HA 0.496 4.846 4.350 -0.000 0.000 0.321 68 T C -0.952 173.657 174.700 -0.152 0.000 1.135 68 T CA -0.074 61.987 62.100 -0.065 0.000 1.053 68 T CB 1.215 70.009 68.868 -0.123 0.000 1.133 68 T HN 1.035 nan 8.240 nan 0.000 0.463 69 E N 4.350 124.435 120.200 -0.192 0.000 2.392 69 E HA 0.437 4.787 4.350 -0.000 0.000 0.264 69 E C -0.657 175.826 176.600 -0.195 0.000 1.024 69 E CA -0.267 55.770 56.400 -0.604 0.000 0.903 69 E CB 0.547 29.864 29.700 -0.639 0.000 0.963 69 E HN 0.471 nan 8.360 nan 0.000 0.432 70 F N -1.376 118.274 119.950 -0.501 0.000 2.719 70 F HA 0.484 5.011 4.527 -0.000 0.000 0.309 70 F C -1.579 174.070 175.800 -0.252 0.000 1.138 70 F CA -1.527 56.269 58.000 -0.339 0.000 0.943 70 F CB 1.173 39.895 39.000 -0.463 0.000 1.304 70 F HN 0.149 nan 8.300 nan 0.000 0.445 71 T N 4.748 119.058 114.554 -0.407 0.000 2.821 71 T HA 0.484 4.834 4.350 -0.000 0.000 0.307 71 T C -2.733 171.723 174.700 -0.407 0.000 1.034 71 T CA -1.075 60.766 62.100 -0.431 0.000 0.953 71 T CB 1.157 69.919 68.868 -0.177 0.000 0.968 71 T HN 0.485 nan 8.240 nan 0.000 0.462 72 P HA 0.302 nan 4.420 nan 0.000 0.274 72 P C -0.268 177.060 177.300 0.046 0.000 1.231 72 P CA -0.223 62.795 63.100 -0.137 0.000 0.790 72 P CB 0.871 32.530 31.700 -0.067 0.000 0.951 73 T N -2.244 112.409 114.554 0.166 0.000 2.804 73 T HA 0.310 4.660 4.350 -0.000 0.000 0.290 73 T C 0.851 175.614 174.700 0.104 0.000 1.099 73 T CA -0.597 61.562 62.100 0.098 0.000 1.011 73 T CB 1.375 70.287 68.868 0.073 0.000 1.291 73 T HN 0.180 nan 8.240 nan 0.000 0.523 74 E N 0.350 120.584 120.200 0.056 0.000 2.216 74 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 74 E C 1.656 178.274 176.600 0.030 0.000 0.988 74 E CA 1.080 57.502 56.400 0.036 0.000 0.834 74 E CB 0.021 29.732 29.700 0.018 0.000 0.772 74 E HN 0.819 nan 8.360 nan 0.000 0.479 75 K N -0.196 120.222 120.400 0.030 0.000 2.354 75 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 75 K C 0.280 176.880 176.600 0.001 0.000 1.038 75 K CA -0.099 56.196 56.287 0.012 0.000 1.052 75 K CB 0.541 33.043 32.500 0.004 0.000 0.861 75 K HN -0.229 nan 8.250 nan 0.000 0.535 76 D N 2.852 123.262 120.400 0.017 0.000 2.350 76 D HA 0.106 4.746 4.640 -0.000 0.000 0.249 76 D C -0.671 175.574 176.300 -0.093 0.000 1.119 76 D CA 0.143 54.099 54.000 -0.073 0.000 0.886 76 D CB 1.101 41.862 40.800 -0.066 0.000 1.195 76 D HN 0.193 nan 8.370 nan 0.000 0.437 77 E N 1.700 121.772 120.200 -0.214 0.000 2.158 77 E HA 0.338 4.688 4.350 -0.000 0.000 0.271 77 E C -0.872 175.599 176.600 -0.215 0.000 0.911 77 E CA -0.674 55.669 56.400 -0.096 0.000 0.767 77 E CB 1.347 31.024 29.700 -0.038 0.000 1.120 77 E HN 0.321 nan 8.360 nan 0.000 0.405 78 Y N 0.934 121.398 120.300 0.273 0.000 2.446 78 Y HA 0.700 5.250 4.550 0.000 0.000 0.345 78 Y C 0.137 176.149 175.900 0.187 0.000 0.984 78 Y CA -0.692 57.530 58.100 0.203 0.000 1.058 78 Y CB 2.215 40.783 38.460 0.179 0.000 1.220 78 Y HN 0.628 nan 8.280 nan 0.000 0.455 79 A N 0.712 123.683 122.820 0.252 0.000 2.568 79 A HA 0.763 5.083 4.320 -0.000 0.000 0.291 79 A C -1.735 175.896 177.584 0.078 0.000 1.159 79 A CA -0.739 51.395 52.037 0.161 0.000 0.679 79 A CB 1.161 20.230 19.000 0.115 0.000 1.285 79 A HN 0.817 nan 8.150 nan 0.000 0.428 80 c N -0.102 118.525 118.600 0.046 0.000 2.561 80 c HA 0.899 5.469 4.570 -0.000 0.000 0.319 80 c C -0.225 173.850 174.090 -0.026 0.000 1.198 80 c CA -0.455 55.866 56.329 -0.013 0.000 1.665 80 c CB 1.153 43.651 42.510 -0.019 0.000 2.258 80 c HN 0.910 nan 8.230 nan 0.000 0.493 81 R N 3.836 124.295 120.500 -0.068 0.000 2.483 81 R HA 0.736 5.075 4.340 -0.000 0.000 0.303 81 R C -1.918 174.313 176.300 -0.116 0.000 0.987 81 R CA -0.302 55.758 56.100 -0.067 0.000 0.881 81 R CB 1.481 31.751 30.300 -0.051 0.000 1.177 81 R HN 0.645 nan 8.270 nan 0.000 0.451 82 V N 4.192 124.044 119.914 -0.104 0.000 2.555 82 V HA 0.440 4.560 4.120 -0.000 0.000 0.302 82 V C -0.423 175.613 176.094 -0.096 0.000 1.038 82 V CA -0.854 61.363 62.300 -0.138 0.000 0.887 82 V CB 1.882 33.617 31.823 -0.147 0.000 0.991 82 V HN 0.812 nan 8.190 nan 0.000 0.434 83 N N 2.278 120.917 118.700 -0.102 0.000 2.352 83 N HA 0.469 5.209 4.740 -0.000 0.000 0.291 83 N C -1.621 173.884 175.510 -0.009 0.000 1.040 83 N CA -0.482 52.538 53.050 -0.050 0.000 0.864 83 N CB 1.278 39.732 38.487 -0.054 0.000 1.440 83 N HN 0.902 nan 8.380 nan 0.000 0.483 84 H N 2.041 121.047 119.070 -0.108 0.000 3.012 84 H HA 0.096 4.652 4.556 -0.000 0.000 0.367 84 H C 0.995 176.300 175.328 -0.038 0.000 1.211 84 H CA -0.546 55.445 56.048 -0.096 0.000 1.139 84 H CB 1.940 31.631 29.762 -0.118 0.000 1.838 84 H HN 0.358 nan 8.280 nan 0.000 0.550 85 V N 1.272 121.014 119.914 -0.287 0.000 2.828 85 V HA -0.182 3.938 4.120 -0.000 0.000 0.260 85 V C 1.675 177.764 176.094 -0.008 0.000 1.101 85 V CA 2.250 64.463 62.300 -0.145 0.000 1.123 85 V CB -1.494 30.218 31.823 -0.186 0.000 0.704 85 V HN 0.781 nan 8.190 nan 0.000 0.493 86 T N -1.731 112.904 114.554 0.134 0.000 3.113 86 T HA 0.307 4.657 4.350 -0.000 0.000 0.256 86 T C 0.572 175.340 174.700 0.113 0.000 1.131 86 T CA 0.144 62.345 62.100 0.169 0.000 1.074 86 T CB -0.439 68.597 68.868 0.281 0.000 0.944 86 T HN 0.463 nan 8.240 nan 0.000 0.516 87 L N 2.811 124.092 121.223 0.098 0.000 2.262 87 L HA 0.352 4.692 4.340 -0.000 0.000 0.288 87 L C 1.488 178.376 176.870 0.030 0.000 1.035 87 L CA -0.712 54.162 54.840 0.056 0.000 0.820 87 L CB 1.420 43.507 42.059 0.046 0.000 1.204 87 L HN 0.180 nan 8.230 nan 0.000 0.424 88 S N 1.623 117.338 115.700 0.024 0.000 2.419 88 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 88 S C 0.595 175.199 174.600 0.007 0.000 1.019 88 S CA 0.693 58.901 58.200 0.014 0.000 0.982 88 S CB -0.083 63.125 63.200 0.014 0.000 0.789 88 S HN 0.676 nan 8.310 nan 0.000 0.490 89 Q N 0.157 119.961 119.800 0.007 0.000 2.426 89 Q HA 0.502 4.842 4.340 -0.000 0.000 0.278 89 Q C -3.208 172.792 176.000 -0.001 0.000 1.007 89 Q CA -1.789 54.015 55.803 0.001 0.000 0.850 89 Q CB 1.683 30.422 28.738 0.002 0.000 1.427 89 Q HN -0.059 nan 8.270 nan 0.000 0.391 90 P HA -0.061 nan 4.420 nan 0.000 0.261 90 P C -0.905 176.389 177.300 -0.011 0.000 1.173 90 P CA 0.111 63.202 63.100 -0.016 0.000 0.760 90 P CB 0.338 32.025 31.700 -0.022 0.000 0.783 91 C N 6.281 125.572 119.300 -0.015 0.000 2.255 91 C HA 0.531 4.991 4.460 -0.000 0.000 0.326 91 C C -0.157 174.828 174.990 -0.009 0.000 1.258 91 C CA -0.624 58.390 59.018 -0.007 0.000 1.676 91 C CB -1.685 26.051 27.740 -0.006 0.000 2.314 91 C HN 0.447 nan 8.230 nan 0.000 0.509 92 I N 6.591 127.163 120.570 0.003 0.000 2.354 92 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 92 I C -0.404 175.731 176.117 0.030 0.000 0.989 92 I CA -0.373 60.934 61.300 0.011 0.000 1.188 92 I CB 1.672 39.680 38.000 0.013 0.000 1.342 92 I HN 0.316 nan 8.210 nan 0.000 0.457 93 V N 6.990 126.930 119.914 0.044 0.000 2.350 93 V HA 0.268 4.388 4.120 -0.000 0.000 0.285 93 V C 0.096 176.254 176.094 0.106 0.000 1.014 93 V CA -0.954 61.389 62.300 0.071 0.000 0.831 93 V CB 1.295 33.165 31.823 0.078 0.000 1.000 93 V HN 0.665 nan 8.190 nan 0.000 0.433 94 K N 3.330 123.797 120.400 0.111 0.000 2.258 94 K HA 0.175 4.495 4.320 -0.000 0.000 0.264 94 K C -0.449 176.292 176.600 0.235 0.000 1.007 94 K CA -0.403 55.976 56.287 0.153 0.000 0.941 94 K CB 1.007 33.568 32.500 0.102 0.000 0.966 94 K HN 0.635 nan 8.250 nan 0.000 0.480 95 W N 3.292 124.652 121.300 0.100 0.000 2.287 95 W HA 0.115 4.775 4.660 -0.000 0.000 0.313 95 W C -0.765 175.827 176.519 0.120 0.000 1.267 95 W CA -0.388 57.028 57.345 0.118 0.000 1.201 95 W CB 0.529 30.080 29.460 0.153 0.000 1.196 95 W HN 0.491 nan 8.180 nan 0.000 0.536 96 D N 5.277 125.509 120.400 -0.280 0.000 2.471 96 D HA 0.171 4.811 4.640 -0.000 0.000 0.245 96 D C 1.287 177.215 176.300 -0.621 0.000 1.116 96 D CA -0.598 53.152 54.000 -0.416 0.000 0.853 96 D CB 1.140 41.867 40.800 -0.123 0.000 1.123 96 D HN 0.620 nan 8.370 nan 0.000 0.540 97 R N 2.285 122.246 120.500 -0.898 0.000 2.397 97 R HA -0.083 4.257 4.340 -0.000 0.000 0.213 97 R C 0.006 176.249 176.300 -0.095 0.000 1.102 97 R CA 0.936 56.713 56.100 -0.538 0.000 1.040 97 R CB -0.001 29.983 30.300 -0.527 0.000 0.844 97 R HN 0.233 nan 8.270 nan 0.000 0.478 98 D N 0.816 121.168 120.400 -0.081 0.000 2.183 98 D HA 0.017 4.657 4.640 -0.000 0.000 0.205 98 D C 0.940 177.277 176.300 0.061 0.000 0.962 98 D CA 1.021 55.022 54.000 0.001 0.000 0.849 98 D CB 0.043 40.834 40.800 -0.014 0.000 0.978 98 D HN 0.287 nan 8.370 nan 0.000 0.488 99 M N 0.000 119.649 119.600 0.082 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.382 55.300 0.137 0.000 0.988 99 M CB 0.000 32.673 32.600 0.122 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411