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 3k74_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLNKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.079 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 I N 1.869 122.508 120.570 0.115 0.000 2.404 2 I HA 0.633 4.804 4.170 0.002 0.000 0.293 2 I C -0.575 175.641 176.117 0.164 0.000 0.992 2 I CA -0.527 60.851 61.300 0.129 0.000 1.149 2 I CB 2.300 40.416 38.000 0.194 0.000 1.315 2 I HN 0.769 nan 8.210 nan 0.000 0.446 3 S N 5.980 121.766 115.700 0.144 0.000 2.542 3 S HA 0.689 5.160 4.470 0.002 0.000 0.293 3 S C -0.807 173.904 174.600 0.185 0.000 1.089 3 S CA -0.576 57.755 58.200 0.219 0.000 0.961 3 S CB 1.964 65.357 63.200 0.321 0.000 1.062 3 S HN 0.206 nan 8.310 nan 0.000 0.483 4 L N 2.266 123.628 121.223 0.233 0.000 2.331 4 L HA 0.658 4.999 4.340 0.002 0.000 0.275 4 L C -0.439 176.574 176.870 0.238 0.000 1.022 4 L CA -0.334 54.653 54.840 0.244 0.000 0.812 4 L CB 1.304 43.517 42.059 0.257 0.000 1.257 4 L HN 0.667 nan 8.230 nan 0.000 0.435 5 I N 1.827 122.547 120.570 0.250 0.000 2.533 5 I HA 0.838 5.009 4.170 0.002 0.000 0.290 5 I C -1.116 175.163 176.117 0.269 0.000 1.056 5 I CA -0.149 61.280 61.300 0.215 0.000 1.057 5 I CB 1.469 39.516 38.000 0.078 0.000 1.240 5 I HN 0.710 nan 8.210 nan 0.000 0.423 6 A N 5.324 128.210 122.820 0.110 0.000 2.606 6 A HA 0.913 5.234 4.320 0.002 0.000 0.293 6 A C -1.635 175.952 177.584 0.005 0.000 1.082 6 A CA -0.455 51.619 52.037 0.062 0.000 0.685 6 A CB 1.634 20.416 19.000 -0.364 0.000 1.284 6 A HN 0.953 nan 8.150 nan 0.000 0.408 7 A N 0.705 123.563 122.820 0.064 0.000 2.287 7 A HA 0.701 5.022 4.320 0.002 0.000 0.317 7 A C -1.329 176.258 177.584 0.005 0.000 1.220 7 A CA -0.293 51.744 52.037 -0.000 0.000 0.835 7 A CB 0.283 19.328 19.000 0.075 0.000 1.180 7 A HN 0.801 nan 8.150 nan 0.000 0.500 8 L N 2.175 123.335 121.223 -0.106 0.000 2.313 8 L HA 0.694 5.035 4.340 0.002 0.000 0.283 8 L C 0.750 177.648 176.870 0.047 0.000 1.013 8 L CA 0.182 55.024 54.840 0.002 0.000 0.816 8 L CB 1.355 43.377 42.059 -0.062 0.000 1.236 8 L HN 0.857 nan 8.230 nan 0.000 0.419 9 A N 3.221 126.138 122.820 0.160 0.000 2.301 9 A HA 0.696 5.017 4.320 0.002 0.000 0.287 9 A C -0.052 177.616 177.584 0.140 0.000 1.274 9 A CA -0.561 51.578 52.037 0.169 0.000 0.865 9 A CB 0.306 19.509 19.000 0.339 0.000 1.324 9 A HN 0.377 nan 8.150 nan 0.000 0.508 10 V N 1.374 121.363 119.914 0.125 0.000 2.901 10 V HA 0.040 4.161 4.120 0.002 0.000 0.307 10 V C 0.423 176.578 176.094 0.102 0.000 1.084 10 V CA 1.370 63.729 62.300 0.098 0.000 1.184 10 V CB 0.057 31.931 31.823 0.085 0.000 0.941 10 V HN 0.972 nan 8.190 nan 0.000 0.493 11 D N 2.648 123.095 120.400 0.078 0.000 2.983 11 D HA -0.229 4.412 4.640 0.002 0.000 0.225 11 D C 0.937 177.301 176.300 0.106 0.000 1.174 11 D CA 1.126 55.168 54.000 0.069 0.000 0.831 11 D CB -0.652 40.182 40.800 0.057 0.000 1.104 11 D HN 0.866 nan 8.370 nan 0.000 0.421 12 R N -2.689 117.897 120.500 0.143 0.000 3.770 12 R HA -0.213 4.128 4.340 0.002 0.000 0.305 12 R C 0.060 176.515 176.300 0.258 0.000 1.184 12 R CA 0.720 56.944 56.100 0.206 0.000 0.823 12 R CB -2.180 28.262 30.300 0.236 0.000 1.285 12 R HN 0.193 nan 8.270 nan 0.000 0.499 13 V N 2.456 122.502 119.914 0.220 0.000 2.655 13 V HA 0.218 4.338 4.120 0.002 0.000 0.300 13 V C 1.041 177.284 176.094 0.248 0.000 1.044 13 V CA 0.574 63.010 62.300 0.227 0.000 1.095 13 V CB 0.798 32.728 31.823 0.177 0.000 0.952 13 V HN 0.267 nan 8.190 nan 0.000 0.485 14 I N 1.562 122.282 120.570 0.249 0.000 3.002 14 I HA 1.093 5.264 4.170 0.002 0.000 0.310 14 I C 0.166 176.399 176.117 0.194 0.000 1.087 14 I CA -0.582 60.878 61.300 0.268 0.000 1.017 14 I CB 2.433 40.645 38.000 0.354 0.000 1.226 14 I HN 0.726 nan 8.210 nan 0.000 0.443 15 G N 2.916 111.819 108.800 0.172 0.000 2.435 15 G HA2 0.371 4.332 3.960 0.002 0.000 0.296 15 G HA3 0.371 4.332 3.960 0.002 0.000 0.296 15 G C -1.481 173.454 174.900 0.058 0.000 1.240 15 G CA -0.920 44.231 45.100 0.084 0.000 0.872 15 G HN 0.408 nan 8.290 nan 0.000 0.480 16 M N 1.583 121.177 119.600 -0.010 0.000 2.188 16 M HA 0.324 4.805 4.480 0.002 0.000 0.357 16 M C 1.301 177.544 176.300 -0.094 0.000 1.204 16 M CA -0.623 54.658 55.300 -0.031 0.000 1.095 16 M CB 1.239 33.815 32.600 -0.041 0.000 1.604 16 M HN 0.838 nan 8.290 nan 0.000 0.464 17 E N 3.076 123.238 120.200 -0.062 0.000 2.118 17 E HA -0.227 4.124 4.350 0.002 0.000 0.195 17 E C 1.104 177.598 176.600 -0.176 0.000 0.992 17 E CA 1.746 58.099 56.400 -0.079 0.000 0.804 17 E CB 0.050 29.755 29.700 0.009 0.000 0.741 17 E HN 0.762 nan 8.360 nan 0.000 0.458 18 N N 0.526 119.146 118.700 -0.133 0.000 2.520 18 N HA -0.091 4.650 4.740 0.002 0.000 0.185 18 N C 1.221 176.634 175.510 -0.161 0.000 1.068 18 N CA 1.186 54.157 53.050 -0.132 0.000 0.911 18 N CB -0.277 38.149 38.487 -0.101 0.000 0.961 18 N HN 0.111 nan 8.380 nan 0.000 0.446 19 A N -0.358 122.347 122.820 -0.192 0.000 2.308 19 A HA 0.311 4.632 4.320 0.002 0.000 0.217 19 A C 0.704 178.111 177.584 -0.295 0.000 1.216 19 A CA -0.151 51.770 52.037 -0.193 0.000 0.864 19 A CB -0.004 18.909 19.000 -0.145 0.000 0.902 19 A HN 0.145 nan 8.150 nan 0.000 0.499 20 M N 0.957 120.268 119.600 -0.482 0.000 2.264 20 M HA 0.284 4.764 4.480 0.002 0.000 0.352 20 M C -2.419 173.505 176.300 -0.627 0.000 1.173 20 M CA -2.726 52.087 55.300 -0.811 0.000 1.075 20 M CB 0.779 32.297 32.600 -1.803 0.000 1.621 20 M HN -0.042 nan 8.290 nan 0.000 0.457 21 P HA 0.146 nan 4.420 nan 0.000 0.220 21 P C -1.469 175.835 177.300 0.007 0.000 1.778 21 P CA 0.078 63.086 63.100 -0.153 0.000 0.912 21 P CB -0.850 30.813 31.700 -0.061 0.000 1.861 22 W N -0.497 120.790 121.300 -0.022 0.000 2.962 22 W HA 0.584 5.245 4.660 0.001 0.000 0.341 22 W C -1.281 175.255 176.519 0.028 0.000 1.155 22 W CA -1.529 55.832 57.345 0.026 0.000 1.165 22 W CB 0.316 29.710 29.460 -0.111 0.000 1.435 22 W HN -0.192 nan 8.180 nan 0.000 0.546 23 N N 2.412 121.350 118.700 0.398 0.000 2.540 23 N HA 0.384 5.125 4.740 0.002 0.000 0.275 23 N C -1.848 173.741 175.510 0.132 0.000 1.053 23 N CA -0.343 52.841 53.050 0.223 0.000 0.876 23 N CB 0.959 39.523 38.487 0.128 0.000 1.284 23 N HN 0.742 nan 8.380 nan 0.000 0.518 24 L N 5.795 127.061 121.223 0.071 0.000 2.529 24 L HA 0.387 4.728 4.340 0.002 0.000 0.246 24 L C -1.489 175.311 176.870 -0.117 0.000 1.394 24 L CA -1.413 53.339 54.840 -0.148 0.000 0.906 24 L CB 1.760 43.590 42.059 -0.383 0.000 1.170 24 L HN 0.328 nan 8.230 nan 0.000 0.501 25 P HA -0.197 nan 4.420 nan 0.000 0.219 25 P C 1.428 178.709 177.300 -0.032 0.000 1.146 25 P CA 1.173 64.260 63.100 -0.023 0.000 0.808 25 P CB 0.468 32.166 31.700 -0.003 0.000 0.779 26 A N 0.422 123.173 122.820 -0.114 0.000 1.933 26 A HA -0.213 4.108 4.320 0.002 0.000 0.218 26 A C 2.218 179.853 177.584 0.084 0.000 1.175 26 A CA 2.126 54.134 52.037 -0.048 0.000 0.628 26 A CB -1.521 17.395 19.000 -0.141 0.000 0.814 26 A HN 0.147 nan 8.150 nan 0.000 0.444 27 D N -0.609 119.750 120.400 -0.069 0.000 2.144 27 D HA -0.122 4.519 4.640 0.002 0.000 0.200 27 D C 1.755 178.188 176.300 0.221 0.000 0.978 27 D CA 1.118 55.209 54.000 0.152 0.000 0.833 27 D CB -0.205 40.553 40.800 -0.070 0.000 0.961 27 D HN 0.258 nan 8.370 nan 0.000 0.470 28 L N 0.425 121.716 121.223 0.112 0.000 2.046 28 L HA -0.007 4.334 4.340 0.002 0.000 0.208 28 L C 2.149 179.123 176.870 0.174 0.000 1.077 28 L CA 2.157 57.081 54.840 0.139 0.000 0.747 28 L CB -0.961 41.142 42.059 0.074 0.000 0.896 28 L HN 0.052 nan 8.230 nan 0.000 0.432 29 A N -0.568 122.328 122.820 0.126 0.000 1.902 29 A HA -0.276 4.045 4.320 0.002 0.000 0.217 29 A C 2.287 179.924 177.584 0.089 0.000 1.181 29 A CA 1.712 53.803 52.037 0.092 0.000 0.623 29 A CB -1.475 17.567 19.000 0.071 0.000 0.818 29 A HN 0.820 nan 8.150 nan 0.000 0.443 30 W N -0.307 120.917 121.300 -0.128 0.000 2.358 30 W HA -0.240 4.421 4.660 0.002 0.000 0.303 30 W C 1.848 178.282 176.519 -0.141 0.000 1.208 30 W CA 1.793 58.973 57.345 -0.275 0.000 1.274 30 W CB -0.470 28.650 29.460 -0.566 0.000 1.138 30 W HN 0.394 nan 8.180 nan 0.000 0.515 31 F N 2.123 122.032 119.950 -0.069 0.000 2.102 31 F HA -0.161 4.367 4.527 0.002 0.000 0.298 31 F C 2.670 178.330 175.800 -0.233 0.000 1.105 31 F CA 2.802 60.690 58.000 -0.186 0.000 1.239 31 F CB -0.784 38.209 39.000 -0.012 0.000 0.991 31 F HN -0.226 nan 8.300 nan 0.000 0.474 32 K N 0.415 120.766 120.400 -0.081 0.000 2.002 32 K HA -0.244 4.077 4.320 0.002 0.000 0.209 32 K C 2.526 178.950 176.600 -0.294 0.000 1.048 32 K CA 1.578 57.756 56.287 -0.181 0.000 0.930 32 K CB -0.396 32.092 32.500 -0.021 0.000 0.714 32 K HN 0.236 nan 8.250 nan 0.000 0.438 33 R N 0.660 121.002 120.500 -0.264 0.000 2.105 33 R HA -0.151 4.190 4.340 0.002 0.000 0.239 33 R C 1.247 177.289 176.300 -0.430 0.000 1.135 33 R CA 2.276 58.200 56.100 -0.293 0.000 0.967 33 R CB -0.256 29.898 30.300 -0.243 0.000 0.861 33 R HN 0.352 nan 8.270 nan 0.000 0.442 34 N N -1.257 117.056 118.700 -0.645 0.000 2.463 34 N HA -0.054 4.687 4.740 0.002 0.000 0.181 34 N C 0.890 175.965 175.510 -0.726 0.000 1.078 34 N CA 1.242 53.816 53.050 -0.794 0.000 0.902 34 N CB 0.528 38.272 38.487 -1.238 0.000 0.970 34 N HN 0.388 nan 8.380 nan 0.000 0.451 35 T N -2.521 111.627 114.554 -0.677 0.000 2.971 35 T HA 0.240 4.591 4.350 0.002 0.000 0.252 35 T C 0.591 175.055 174.700 -0.394 0.000 1.022 35 T CA -0.335 61.403 62.100 -0.604 0.000 0.980 35 T CB 0.107 68.468 68.868 -0.845 0.000 1.044 35 T HN -0.057 nan 8.240 nan 0.000 0.501 36 L N 2.533 123.555 121.223 -0.334 0.000 2.506 36 L HA 0.137 4.478 4.340 0.002 0.000 0.281 36 L C 0.447 177.207 176.870 -0.184 0.000 1.228 36 L CA 0.195 54.904 54.840 -0.219 0.000 0.850 36 L CB -0.023 41.931 42.059 -0.175 0.000 1.110 36 L HN 0.336 nan 8.230 nan 0.000 0.496 37 N N 0.755 119.372 118.700 -0.139 0.000 2.828 37 N HA -0.188 4.553 4.740 0.002 0.000 0.248 37 N C -0.813 174.625 175.510 -0.119 0.000 1.044 37 N CA 1.189 54.172 53.050 -0.113 0.000 0.851 37 N CB -0.810 37.617 38.487 -0.100 0.000 1.136 37 N HN 0.562 nan 8.380 nan 0.000 0.572 38 K N 0.099 120.411 120.400 -0.147 0.000 2.385 38 K HA 0.522 4.843 4.320 0.002 0.000 0.248 38 K C -2.569 173.949 176.600 -0.137 0.000 0.955 38 K CA -1.671 54.529 56.287 -0.145 0.000 0.816 38 K CB 2.264 34.652 32.500 -0.187 0.000 1.250 38 K HN -0.170 nan 8.250 nan 0.000 0.434 39 P HA 0.069 nan 4.420 nan 0.000 0.278 39 P C -0.754 176.464 177.300 -0.137 0.000 1.238 39 P CA -0.507 62.525 63.100 -0.115 0.000 0.794 39 P CB 0.886 32.529 31.700 -0.095 0.000 0.955 40 V N 1.069 120.905 119.914 -0.131 0.000 2.604 40 V HA 0.622 4.743 4.120 0.002 0.000 0.305 40 V C -0.411 175.603 176.094 -0.134 0.000 1.043 40 V CA -0.877 61.346 62.300 -0.128 0.000 0.888 40 V CB 1.642 33.416 31.823 -0.081 0.000 0.995 40 V HN 0.310 nan 8.190 nan 0.000 0.429 41 I N 6.467 126.934 120.570 -0.171 0.000 2.378 41 I HA 0.661 4.832 4.170 0.002 0.000 0.291 41 I C -0.005 176.015 176.117 -0.162 0.000 0.992 41 I CA -0.526 60.654 61.300 -0.200 0.000 1.154 41 I CB 1.815 39.600 38.000 -0.358 0.000 1.315 41 I HN 0.890 nan 8.210 nan 0.000 0.448 42 M N 4.221 123.756 119.600 -0.109 0.000 2.575 42 M HA 0.772 5.253 4.480 0.002 0.000 0.284 42 M C -0.501 175.785 176.300 -0.024 0.000 1.253 42 M CA -0.641 54.621 55.300 -0.063 0.000 0.861 42 M CB 2.055 34.658 32.600 0.005 0.000 1.733 42 M HN 0.469 nan 8.290 nan 0.000 0.462 43 G N 0.750 109.548 108.800 -0.003 0.000 2.588 43 G HA2 0.385 4.346 3.960 0.002 0.000 0.281 43 G HA3 0.385 4.346 3.960 0.002 0.000 0.281 43 G C 0.210 175.200 174.900 0.150 0.000 1.236 43 G CA -0.484 44.644 45.100 0.047 0.000 0.969 43 G HN 0.935 nan 8.290 nan 0.000 0.504 44 R N -1.109 119.520 120.500 0.215 0.000 2.096 44 R HA -0.073 4.268 4.340 0.002 0.000 0.235 44 R C 2.135 178.698 176.300 0.438 0.000 1.127 44 R CA 1.980 58.309 56.100 0.381 0.000 0.968 44 R CB -0.962 29.567 30.300 0.382 0.000 0.861 44 R HN 0.803 nan 8.270 nan 0.000 0.440 45 H N -1.411 117.739 119.070 0.133 0.000 2.387 45 H HA -0.071 4.486 4.556 0.001 0.000 0.299 45 H C 1.507 176.871 175.328 0.060 0.000 1.090 45 H CA 1.533 57.630 56.048 0.081 0.000 1.332 45 H CB 0.188 29.976 29.762 0.043 0.000 1.386 45 H HN 0.269 nan 8.280 nan 0.000 0.516 46 T N 1.102 115.774 114.554 0.196 0.000 2.777 46 T HA -0.191 4.160 4.350 0.002 0.000 0.266 46 T C 1.721 176.493 174.700 0.120 0.000 1.040 46 T CA 1.041 63.206 62.100 0.107 0.000 1.141 46 T CB -0.410 68.496 68.868 0.063 0.000 0.868 46 T HN 0.564 nan 8.240 nan 0.000 0.444 47 W N 2.248 123.561 121.300 0.021 0.000 2.335 47 W HA -0.174 4.488 4.660 0.002 0.000 0.311 47 W C 1.712 178.253 176.519 0.036 0.000 1.213 47 W CA 1.407 58.758 57.345 0.010 0.000 1.274 47 W CB -0.235 29.232 29.460 0.012 0.000 1.148 47 W HN 0.380 nan 8.180 nan 0.000 0.498 48 E N 0.256 120.375 120.200 -0.135 0.000 2.153 48 E HA -0.166 4.185 4.350 0.002 0.000 0.194 48 E C 2.311 178.762 176.600 -0.249 0.000 0.988 48 E CA 1.692 57.935 56.400 -0.262 0.000 0.811 48 E CB -0.251 29.415 29.700 -0.057 0.000 0.746 48 E HN 0.126 nan 8.360 nan 0.000 0.466 49 S N 0.421 116.028 115.700 -0.156 0.000 2.414 49 S HA -0.014 4.457 4.470 0.002 0.000 0.227 49 S C 1.951 176.448 174.600 -0.171 0.000 1.022 49 S CA 0.536 58.655 58.200 -0.135 0.000 0.958 49 S CB 0.045 63.199 63.200 -0.077 0.000 0.797 49 S HN 0.187 nan 8.310 nan 0.000 0.493 50 I N 0.578 121.024 120.570 -0.207 0.000 2.333 50 I HA 0.054 4.225 4.170 0.002 0.000 0.246 50 I C 2.103 178.034 176.117 -0.310 0.000 1.106 50 I CA 0.887 62.063 61.300 -0.206 0.000 1.411 50 I CB -0.410 37.511 38.000 -0.133 0.000 1.082 50 I HN 0.465 nan 8.210 nan 0.000 0.420 51 G N 1.740 110.206 108.800 -0.558 0.000 2.176 51 G HA2 -0.278 3.683 3.960 0.002 0.000 0.253 51 G HA3 -0.278 3.683 3.960 0.002 0.000 0.253 51 G C 0.409 174.958 174.900 -0.586 0.000 0.979 51 G CA 0.387 45.142 45.100 -0.575 0.000 0.641 51 G HN 0.579 nan 8.290 nan 0.000 0.530 52 R N -1.486 118.667 120.500 -0.577 0.000 2.728 52 R HA 0.601 4.941 4.340 0.002 0.000 0.274 52 R C -3.492 172.832 176.300 0.040 0.000 1.032 52 R CA -1.727 54.254 56.100 -0.198 0.000 0.866 52 R CB 0.462 30.717 30.300 -0.075 0.000 1.263 52 R HN 0.054 nan 8.270 nan 0.000 0.475 53 P HA 0.154 nan 4.420 nan 0.000 0.275 53 P C -0.490 176.889 177.300 0.132 0.000 1.228 53 P CA -0.425 62.841 63.100 0.278 0.000 0.786 53 P CB 0.524 32.334 31.700 0.183 0.000 0.927 54 L N 4.616 125.912 121.223 0.120 0.000 2.418 54 L HA 0.232 4.573 4.340 0.002 0.000 0.274 54 L C -1.646 175.254 176.870 0.050 0.000 1.135 54 L CA -1.710 53.184 54.840 0.089 0.000 0.870 54 L CB -0.006 42.126 42.059 0.121 0.000 1.154 54 L HN 0.253 nan 8.230 nan 0.000 0.462 55 P HA 0.087 nan 4.420 nan 0.000 0.272 55 P C 0.720 178.014 177.300 -0.010 0.000 1.230 55 P CA 0.133 63.240 63.100 0.013 0.000 0.788 55 P CB 0.984 32.691 31.700 0.011 0.000 0.949 56 G N 0.737 109.523 108.800 -0.023 0.000 2.168 56 G HA2 -0.261 3.700 3.960 0.002 0.000 0.263 56 G HA3 -0.261 3.700 3.960 0.002 0.000 0.263 56 G C 0.125 174.985 174.900 -0.065 0.000 0.977 56 G CA 0.150 45.223 45.100 -0.045 0.000 0.659 56 G HN 0.674 nan 8.290 nan 0.000 0.533 57 R N -0.749 119.717 120.500 -0.058 0.000 2.771 57 R HA 0.562 4.903 4.340 0.002 0.000 0.274 57 R C -0.172 176.088 176.300 -0.066 0.000 0.987 57 R CA -0.949 55.105 56.100 -0.077 0.000 0.908 57 R CB 1.487 31.731 30.300 -0.094 0.000 1.213 57 R HN 0.134 nan 8.270 nan 0.000 0.468 58 K N 2.002 122.354 120.400 -0.080 0.000 2.338 58 K HA 0.129 4.450 4.320 0.002 0.000 0.290 58 K C -0.747 175.791 176.600 -0.104 0.000 1.069 58 K CA -0.028 56.208 56.287 -0.085 0.000 0.941 58 K CB 0.371 32.821 32.500 -0.083 0.000 1.023 58 K HN 0.486 nan 8.250 nan 0.000 0.477 59 N N 5.341 123.969 118.700 -0.120 0.000 2.434 59 N HA 0.255 4.996 4.740 0.002 0.000 0.272 59 N C -0.770 174.583 175.510 -0.263 0.000 1.040 59 N CA -0.306 52.649 53.050 -0.159 0.000 0.956 59 N CB 1.116 39.520 38.487 -0.138 0.000 1.108 59 N HN 0.431 nan 8.380 nan 0.000 0.481 60 I N 3.081 123.499 120.570 -0.253 0.000 2.466 60 I HA 0.365 4.536 4.170 0.002 0.000 0.289 60 I C -0.851 175.077 176.117 -0.315 0.000 1.026 60 I CA -0.739 60.391 61.300 -0.284 0.000 1.078 60 I CB 1.738 39.638 38.000 -0.167 0.000 1.249 60 I HN 0.282 nan 8.210 nan 0.000 0.429 61 I N 7.034 127.332 120.570 -0.453 0.000 2.389 61 I HA 0.291 4.462 4.170 0.002 0.000 0.288 61 I C -0.634 175.412 176.117 -0.119 0.000 0.999 61 I CA -0.479 60.585 61.300 -0.393 0.000 1.129 61 I CB 1.598 39.068 38.000 -0.884 0.000 1.288 61 I HN 0.311 nan 8.210 nan 0.000 0.444 62 L N 7.889 129.107 121.223 -0.009 0.000 2.255 62 L HA 0.779 5.120 4.340 0.002 0.000 0.289 62 L C -0.024 176.911 176.870 0.108 0.000 1.046 62 L CA 0.431 55.316 54.840 0.074 0.000 0.816 62 L CB 0.212 42.344 42.059 0.121 0.000 1.197 62 L HN 0.757 nan 8.230 nan 0.000 0.427 63 S N 1.673 117.460 115.700 0.144 0.000 2.596 63 S HA 0.436 4.907 4.470 0.002 0.000 0.270 63 S C 0.264 174.925 174.600 0.101 0.000 1.155 63 S CA -0.359 57.922 58.200 0.136 0.000 0.827 63 S CB 1.412 64.732 63.200 0.199 0.000 1.130 63 S HN 0.369 nan 8.310 nan 0.000 0.467 64 S N 0.080 115.821 115.700 0.069 0.000 2.562 64 S HA 0.193 4.664 4.470 0.002 0.000 0.221 64 S C 0.313 174.931 174.600 0.029 0.000 0.975 64 S CA 0.423 58.648 58.200 0.042 0.000 0.918 64 S CB -0.310 62.907 63.200 0.028 0.000 0.772 64 S HN 0.663 nan 8.310 nan 0.000 0.531 65 Q N 1.471 121.294 119.800 0.037 0.000 2.490 65 Q HA 0.293 4.634 4.340 0.002 0.000 0.255 65 Q C -2.576 173.386 176.000 -0.063 0.000 0.997 65 Q CA -1.987 53.811 55.803 -0.008 0.000 0.709 65 Q CB 1.817 30.556 28.738 0.003 0.000 1.255 65 Q HN 0.171 nan 8.270 nan 0.000 0.486 66 P HA 0.365 nan 4.420 nan 0.000 0.297 66 P C -0.329 176.486 177.300 -0.809 0.000 1.303 66 P CA -0.190 62.708 63.100 -0.336 0.000 0.753 66 P CB 0.911 32.466 31.700 -0.242 0.000 1.281 67 G N -1.355 106.379 108.800 -1.776 0.000 2.600 67 G HA2 0.599 4.560 3.960 0.002 0.000 0.303 67 G HA3 0.599 4.560 3.960 0.002 0.000 0.303 67 G C -1.118 173.126 174.900 -1.094 0.000 1.253 67 G CA -0.634 43.267 45.100 -1.998 0.000 0.974 67 G HN 0.550 nan 8.290 nan 0.000 0.483 68 T N -0.403 113.851 114.554 -0.499 0.000 2.770 68 T HA 0.617 4.968 4.350 0.002 0.000 0.297 68 T C -1.084 173.676 174.700 0.099 0.000 0.997 68 T CA -0.669 61.337 62.100 -0.156 0.000 0.949 68 T CB 1.419 70.246 68.868 -0.068 0.000 0.941 68 T HN 0.510 nan 8.240 nan 0.000 0.457 69 D N 2.823 123.354 120.400 0.217 0.000 2.245 69 D HA -0.002 4.639 4.640 0.002 0.000 0.125 69 D C -0.695 175.796 176.300 0.318 0.000 0.978 69 D CA -0.285 53.922 54.000 0.344 0.000 1.182 69 D CB 0.990 42.103 40.800 0.521 0.000 3.586 69 D HN 0.641 nan 8.370 nan 0.000 0.632 70 D N 1.998 122.507 120.400 0.181 0.000 2.339 70 D HA 0.010 4.651 4.640 0.002 0.000 0.217 70 D C 1.090 177.432 176.300 0.070 0.000 1.050 70 D CA 0.072 54.147 54.000 0.123 0.000 0.856 70 D CB 0.083 40.933 40.800 0.083 0.000 0.922 70 D HN 0.332 nan 8.370 nan 0.000 0.518 71 R N 0.407 120.948 120.500 0.069 0.000 2.276 71 R HA 0.172 4.513 4.340 0.002 0.000 0.196 71 R C 0.850 177.107 176.300 -0.071 0.000 0.961 71 R CA 0.303 56.419 56.100 0.027 0.000 1.024 71 R CB 0.405 30.758 30.300 0.088 0.000 0.940 71 R HN 0.259 nan 8.270 nan 0.000 0.480 72 V N -2.934 116.865 119.914 -0.192 0.000 3.141 72 V HA 0.555 4.676 4.120 0.002 0.000 0.312 72 V C -0.509 175.308 176.094 -0.462 0.000 1.157 72 V CA -0.909 61.135 62.300 -0.426 0.000 1.041 72 V CB 2.250 33.559 31.823 -0.857 0.000 1.071 72 V HN -0.159 nan 8.190 nan 0.000 0.441 73 T N 1.869 116.121 114.554 -0.505 0.000 2.771 73 T HA 0.528 4.879 4.350 0.002 0.000 0.281 73 T C -1.139 173.281 174.700 -0.467 0.000 0.982 73 T CA 0.240 62.143 62.100 -0.329 0.000 0.978 73 T CB 0.680 69.442 68.868 -0.178 0.000 0.930 73 T HN 0.693 nan 8.240 nan 0.000 0.447 74 W N 3.549 124.769 121.300 -0.133 0.000 2.361 74 W HA 0.579 5.240 4.660 0.001 0.000 0.309 74 W C -0.022 176.454 176.519 -0.072 0.000 1.122 74 W CA -0.698 56.572 57.345 -0.126 0.000 1.208 74 W CB 0.862 30.247 29.460 -0.125 0.000 1.246 74 W HN 0.515 nan 8.180 nan 0.000 0.490 75 V N 0.875 120.867 119.914 0.130 0.000 3.040 75 V HA 0.590 4.711 4.120 0.002 0.000 0.312 75 V C -0.051 176.103 176.094 0.099 0.000 1.115 75 V CA -1.367 60.988 62.300 0.092 0.000 0.998 75 V CB 2.276 34.130 31.823 0.052 0.000 1.042 75 V HN 0.501 nan 8.190 nan 0.000 0.433 76 K N 1.302 121.745 120.400 0.072 0.000 2.355 76 K HA 0.425 4.746 4.320 0.002 0.000 0.198 76 K C 0.461 177.084 176.600 0.039 0.000 1.039 76 K CA 0.853 57.174 56.287 0.056 0.000 1.075 76 K CB 0.282 32.806 32.500 0.040 0.000 0.870 76 K HN 1.182 nan 8.250 nan 0.000 0.540 77 S N -2.252 113.471 115.700 0.038 0.000 2.579 77 S HA 0.276 4.747 4.470 0.002 0.000 0.272 77 S C 0.781 175.389 174.600 0.014 0.000 1.141 77 S CA -0.671 57.535 58.200 0.011 0.000 0.843 77 S CB 1.408 64.606 63.200 -0.002 0.000 1.122 77 S HN -0.211 nan 8.310 nan 0.000 0.468 78 V N 1.348 121.222 119.914 -0.066 0.000 2.282 78 V HA -0.188 3.933 4.120 0.002 0.000 0.249 78 V C 2.116 178.199 176.094 -0.018 0.000 1.057 78 V CA 2.484 64.690 62.300 -0.157 0.000 1.032 78 V CB -0.876 30.677 31.823 -0.450 0.000 0.645 78 V HN 0.917 nan 8.190 nan 0.000 0.447 79 D N -0.537 119.847 120.400 -0.027 0.000 2.144 79 D HA -0.145 4.496 4.640 0.002 0.000 0.199 79 D C 2.245 178.566 176.300 0.036 0.000 0.984 79 D CA 1.095 55.100 54.000 0.009 0.000 0.834 79 D CB -0.146 40.651 40.800 -0.004 0.000 0.955 79 D HN 0.563 nan 8.370 nan 0.000 0.465 80 E N 0.460 120.681 120.200 0.035 0.000 2.072 80 E HA -0.104 4.247 4.350 0.002 0.000 0.191 80 E C 2.107 178.741 176.600 0.057 0.000 0.985 80 E CA 0.823 57.247 56.400 0.040 0.000 0.801 80 E CB 0.009 29.731 29.700 0.037 0.000 0.750 80 E HN 0.170 nan 8.360 nan 0.000 0.452 81 A N 1.203 124.081 122.820 0.096 0.000 1.908 81 A HA -0.195 4.126 4.320 0.002 0.000 0.218 81 A C 2.146 179.795 177.584 0.108 0.000 1.181 81 A CA 1.181 53.289 52.037 0.120 0.000 0.627 81 A CB -0.597 18.562 19.000 0.266 0.000 0.818 81 A HN 0.147 nan 8.150 nan 0.000 0.445 82 I N -0.341 120.319 120.570 0.150 0.000 2.179 82 I HA -0.267 3.904 4.170 0.002 0.000 0.242 82 I C 2.981 179.134 176.117 0.059 0.000 1.088 82 I CA 1.065 62.437 61.300 0.120 0.000 1.357 82 I CB -0.365 37.720 38.000 0.141 0.000 1.051 82 I HN 0.351 nan 8.210 nan 0.000 0.409 83 A N 0.768 123.616 122.820 0.046 0.000 1.940 83 A HA -0.180 4.141 4.320 0.002 0.000 0.219 83 A C 2.516 180.108 177.584 0.013 0.000 1.176 83 A CA 1.830 53.883 52.037 0.025 0.000 0.631 83 A CB -0.843 18.170 19.000 0.022 0.000 0.814 83 A HN 0.444 nan 8.150 nan 0.000 0.446 84 A N -1.161 121.666 122.820 0.011 0.000 2.019 84 A HA -0.157 4.164 4.320 0.002 0.000 0.219 84 A C 2.160 179.732 177.584 -0.021 0.000 1.164 84 A CA 1.635 53.667 52.037 -0.008 0.000 0.644 84 A CB -1.148 17.842 19.000 -0.018 0.000 0.805 84 A HN 0.625 nan 8.150 nan 0.000 0.449 85 C N -1.820 117.472 119.300 -0.014 0.000 2.446 85 C HA 0.398 4.859 4.460 0.002 0.000 0.279 85 C C 1.993 176.971 174.990 -0.021 0.000 1.366 85 C CA 0.167 59.169 59.018 -0.026 0.000 1.763 85 C CB -1.617 26.109 27.740 -0.023 0.000 1.929 85 C HN 1.073 nan 8.230 nan 0.000 0.509 86 G N 0.693 109.487 108.800 -0.009 0.000 2.552 86 G HA2 -0.254 3.707 3.960 0.002 0.000 0.265 86 G HA3 -0.254 3.707 3.960 0.002 0.000 0.265 86 G C -0.397 174.499 174.900 -0.007 0.000 1.234 86 G CA 0.334 45.430 45.100 -0.008 0.000 0.944 86 G HN 0.371 nan 8.290 nan 0.000 0.568 87 D N 1.213 121.608 120.400 -0.009 0.000 2.517 87 D HA 0.441 5.082 4.640 0.002 0.000 0.220 87 D C 0.659 176.951 176.300 -0.013 0.000 1.158 87 D CA 0.579 54.574 54.000 -0.008 0.000 0.992 87 D CB -0.135 40.660 40.800 -0.007 0.000 1.058 87 D HN 1.125 nan 8.370 nan 0.000 0.516 88 V N 1.464 121.370 119.914 -0.014 0.000 3.001 88 V HA 0.612 4.733 4.120 0.002 0.000 0.314 88 V C -1.679 174.407 176.094 -0.014 0.000 1.099 88 V CA -1.375 60.913 62.300 -0.021 0.000 0.989 88 V CB 1.499 33.302 31.823 -0.032 0.000 1.040 88 V HN 0.018 nan 8.190 nan 0.000 0.434 89 P HA 0.161 nan 4.420 nan 0.000 0.220 89 P C 0.098 177.396 177.300 -0.004 0.000 1.152 89 P CA 0.878 63.972 63.100 -0.010 0.000 0.812 89 P CB 0.497 32.188 31.700 -0.016 0.000 0.792 90 E N -0.237 119.952 120.200 -0.018 0.000 2.287 90 E HA 0.390 4.741 4.350 0.002 0.000 0.274 90 E C -1.218 175.356 176.600 -0.042 0.000 0.896 90 E CA -0.543 55.849 56.400 -0.014 0.000 0.788 90 E CB 1.506 31.198 29.700 -0.014 0.000 1.244 90 E HN -0.081 nan 8.360 nan 0.000 0.408 91 I N 4.517 125.070 120.570 -0.028 0.000 2.336 91 I HA 0.293 4.464 4.170 0.002 0.000 0.292 91 I C -0.107 175.958 176.117 -0.088 0.000 0.991 91 I CA -0.698 60.564 61.300 -0.063 0.000 1.227 91 I CB 1.098 39.072 38.000 -0.043 0.000 1.366 91 I HN 0.384 nan 8.210 nan 0.000 0.466 92 M N 6.744 126.260 119.600 -0.140 0.000 2.129 92 M HA 0.367 4.848 4.480 0.002 0.000 0.348 92 M C -0.610 175.597 176.300 -0.156 0.000 1.116 92 M CA -0.713 54.495 55.300 -0.153 0.000 1.022 92 M CB 1.391 33.846 32.600 -0.243 0.000 1.599 92 M HN 0.159 nan 8.290 nan 0.000 0.449 93 V N 5.907 125.753 119.914 -0.114 0.000 2.350 93 V HA 0.341 4.462 4.120 0.002 0.000 0.276 93 V C 1.027 177.169 176.094 0.080 0.000 1.028 93 V CA -0.330 61.876 62.300 -0.156 0.000 0.860 93 V CB 1.103 32.787 31.823 -0.231 0.000 0.990 93 V HN 0.879 nan 8.190 nan 0.000 0.453 94 I N 2.077 122.663 120.570 0.027 0.000 3.974 94 I HA 0.753 4.924 4.170 0.002 0.000 0.334 94 I C 0.751 176.846 176.117 -0.038 0.000 1.437 94 I CA 0.237 61.642 61.300 0.176 0.000 1.113 94 I CB 0.113 38.261 38.000 0.247 0.000 1.063 94 I HN 0.750 nan 8.210 nan 0.000 0.400 95 G N 1.061 109.570 108.800 -0.486 0.000 2.428 95 G HA2 0.274 4.235 3.960 0.002 0.000 0.202 95 G HA3 0.274 4.235 3.960 0.002 0.000 0.202 95 G C 0.161 174.777 174.900 -0.474 0.000 1.247 95 G CA -0.077 44.373 45.100 -1.083 0.000 1.020 95 G HN 1.538 nan 8.290 nan 0.000 0.529 96 G N -1.382 107.185 108.800 -0.388 0.000 2.915 96 G HA2 0.344 4.305 3.960 0.002 0.000 0.686 96 G HA3 0.344 4.305 3.960 0.002 0.000 0.686 96 G C 1.716 176.419 174.900 -0.329 0.000 1.414 96 G CA 0.783 45.716 45.100 -0.278 0.000 1.053 96 G HN 2.468 nan 8.290 nan 0.000 0.598 97 G N 1.074 109.850 108.800 -0.039 0.000 2.529 97 G HA2 -0.285 3.676 3.960 0.002 0.000 0.219 97 G HA3 -0.285 3.676 3.960 0.002 0.000 0.219 97 G C 1.771 176.676 174.900 0.009 0.000 1.177 97 G CA 1.635 46.781 45.100 0.078 0.000 0.773 97 G HN 0.873 nan 8.290 nan 0.000 0.573 98 R N -0.430 120.042 120.500 -0.045 0.000 2.092 98 R HA 0.013 4.354 4.340 0.002 0.000 0.231 98 R C 2.740 179.044 176.300 0.007 0.000 1.119 98 R CA 1.064 57.145 56.100 -0.032 0.000 0.970 98 R CB -0.468 29.798 30.300 -0.056 0.000 0.864 98 R HN 0.336 nan 8.270 nan 0.000 0.440 99 V N 0.238 120.141 119.914 -0.018 0.000 2.295 99 V HA -0.263 3.858 4.120 0.002 0.000 0.246 99 V C 1.914 178.137 176.094 0.216 0.000 1.049 99 V CA 1.653 64.003 62.300 0.084 0.000 1.024 99 V CB -0.629 31.182 31.823 -0.020 0.000 0.648 99 V HN 0.215 nan 8.190 nan 0.000 0.447 100 Y N 0.701 121.065 120.300 0.106 0.000 2.128 100 Y HA -0.246 4.305 4.550 0.001 0.000 0.284 100 Y C 2.632 178.528 175.900 -0.006 0.000 1.154 100 Y CA 1.533 59.658 58.100 0.041 0.000 1.149 100 Y CB -0.786 37.606 38.460 -0.113 0.000 0.976 100 Y HN 0.353 nan 8.280 nan 0.000 0.505 101 E N 0.054 120.328 120.200 0.122 0.000 2.085 101 E HA -0.284 4.067 4.350 0.002 0.000 0.194 101 E C 1.986 178.618 176.600 0.054 0.000 0.994 101 E CA 1.630 58.053 56.400 0.040 0.000 0.801 101 E CB -0.071 29.631 29.700 0.002 0.000 0.743 101 E HN 0.598 nan 8.360 nan 0.000 0.453 102 Q N -1.131 118.703 119.800 0.056 0.000 2.172 102 Q HA -0.101 4.240 4.340 0.002 0.000 0.200 102 Q C 1.599 177.506 176.000 -0.155 0.000 0.964 102 Q CA 1.144 56.898 55.803 -0.081 0.000 0.855 102 Q CB 0.082 28.721 28.738 -0.165 0.000 0.918 102 Q HN 0.323 nan 8.270 nan 0.000 0.444 103 F N -0.785 119.208 119.950 0.071 0.000 2.714 103 F HA 0.016 4.544 4.527 0.001 0.000 0.294 103 F C 1.663 177.538 175.800 0.125 0.000 1.120 103 F CA -0.153 57.904 58.000 0.095 0.000 1.398 103 F CB 0.164 39.230 39.000 0.110 0.000 1.120 103 F HN 0.057 nan 8.300 nan 0.000 0.589 104 L N 2.076 123.461 121.223 0.271 0.000 2.046 104 L HA -0.046 4.295 4.340 0.002 0.000 0.208 104 L C -0.814 176.218 176.870 0.269 0.000 1.077 104 L CA 2.199 57.190 54.840 0.252 0.000 0.747 104 L CB -1.785 40.359 42.059 0.142 0.000 0.896 104 L HN -0.117 nan 8.230 nan 0.000 0.432 105 P HA -0.154 nan 4.420 nan 0.000 0.223 105 P C 0.882 178.265 177.300 0.138 0.000 1.144 105 P CA 1.517 64.706 63.100 0.149 0.000 0.783 105 P CB -0.063 31.685 31.700 0.081 0.000 0.771 106 K N -1.410 119.086 120.400 0.160 0.000 2.367 106 K HA 0.296 4.617 4.320 0.002 0.000 0.194 106 K C 0.812 177.532 176.600 0.200 0.000 1.027 106 K CA -0.163 56.215 56.287 0.153 0.000 1.075 106 K CB 0.369 32.961 32.500 0.153 0.000 0.845 106 K HN 0.051 nan 8.250 nan 0.000 0.529 107 A N 1.500 124.485 122.820 0.275 0.000 2.316 107 A HA 0.112 4.433 4.320 0.002 0.000 0.284 107 A C 0.652 178.435 177.584 0.331 0.000 1.115 107 A CA -0.282 51.954 52.037 0.332 0.000 0.812 107 A CB 0.964 20.213 19.000 0.415 0.000 1.064 107 A HN 0.229 nan 8.150 nan 0.000 0.489 108 Q N 0.167 120.134 119.800 0.278 0.000 2.316 108 Q HA 0.228 4.569 4.340 0.002 0.000 0.235 108 Q C 0.112 176.297 176.000 0.308 0.000 0.863 108 Q CA 0.384 56.287 55.803 0.166 0.000 0.939 108 Q CB 0.219 29.011 28.738 0.089 0.000 1.108 108 Q HN 0.683 nan 8.270 nan 0.000 0.522 109 K N 0.307 120.952 120.400 0.407 0.000 2.527 109 K HA 0.485 4.806 4.320 0.002 0.000 0.260 109 K C -1.889 174.815 176.600 0.172 0.000 0.937 109 K CA -0.579 55.887 56.287 0.298 0.000 0.826 109 K CB 1.564 34.115 32.500 0.085 0.000 1.359 109 K HN 0.061 nan 8.250 nan 0.000 0.434 110 L N 3.816 125.010 121.223 -0.049 0.000 2.410 110 L HA 0.482 4.823 4.340 0.002 0.000 0.270 110 L C -1.392 175.389 176.870 -0.149 0.000 0.983 110 L CA -0.944 53.805 54.840 -0.153 0.000 0.822 110 L CB 1.669 43.416 42.059 -0.521 0.000 1.285 110 L HN 0.617 nan 8.230 nan 0.000 0.409 111 Y N 3.984 124.270 120.300 -0.025 0.000 2.356 111 Y HA 0.609 5.160 4.550 0.001 0.000 0.334 111 Y C -0.247 175.729 175.900 0.128 0.000 0.958 111 Y CA -0.605 57.578 58.100 0.139 0.000 1.196 111 Y CB 1.419 39.914 38.460 0.059 0.000 1.137 111 Y HN 0.316 nan 8.280 nan 0.000 0.485 112 L N 3.160 124.524 121.223 0.235 0.000 2.362 112 L HA 0.644 4.985 4.340 0.002 0.000 0.271 112 L C -0.432 176.411 176.870 -0.046 0.000 1.002 112 L CA -0.791 53.991 54.840 -0.096 0.000 0.818 112 L CB 2.363 44.128 42.059 -0.489 0.000 1.298 112 L HN 0.496 nan 8.230 nan 0.000 0.420 113 T N 0.795 115.269 114.554 -0.134 0.000 2.770 113 T HA 0.385 4.736 4.350 0.002 0.000 0.283 113 T C -0.553 173.933 174.700 -0.356 0.000 0.988 113 T CA -0.516 61.478 62.100 -0.176 0.000 0.957 113 T CB 0.398 69.239 68.868 -0.044 0.000 0.930 113 T HN 0.320 nan 8.240 nan 0.000 0.443 114 H N 3.557 122.547 119.070 -0.132 0.000 2.556 114 H HA 0.414 4.971 4.556 0.001 0.000 0.310 114 H C -0.186 175.058 175.328 -0.140 0.000 1.057 114 H CA -0.334 55.650 56.048 -0.107 0.000 1.264 114 H CB 0.971 30.696 29.762 -0.061 0.000 1.404 114 H HN 0.467 nan 8.280 nan 0.000 0.462 115 I N 2.371 122.887 120.570 -0.090 0.000 2.377 115 I HA -0.007 4.164 4.170 0.002 0.000 0.293 115 I C 0.585 176.672 176.117 -0.049 0.000 0.987 115 I CA -0.602 60.578 61.300 -0.200 0.000 1.185 115 I CB 1.499 39.115 38.000 -0.640 0.000 1.341 115 I HN 0.426 nan 8.210 nan 0.000 0.455 116 D N 6.336 126.753 120.400 0.028 0.000 2.713 116 D HA 0.421 5.062 4.640 0.002 0.000 0.229 116 D C -0.581 175.813 176.300 0.158 0.000 1.136 116 D CA 0.130 54.191 54.000 0.102 0.000 1.010 116 D CB 0.138 41.019 40.800 0.134 0.000 1.084 116 D HN 0.583 nan 8.370 nan 0.000 0.495 117 A N 2.425 125.305 122.820 0.100 0.000 2.408 117 A HA 0.444 4.765 4.320 0.002 0.000 0.295 117 A C -0.373 177.293 177.584 0.137 0.000 1.040 117 A CA -0.817 51.283 52.037 0.104 0.000 0.707 117 A CB 1.100 20.095 19.000 -0.008 0.000 1.235 117 A HN 0.269 nan 8.150 nan 0.000 0.418 118 E N 1.453 121.725 120.200 0.120 0.000 2.089 118 E HA 0.437 4.788 4.350 0.002 0.000 0.284 118 E C -0.190 176.460 176.600 0.084 0.000 1.023 118 E CA -0.421 56.039 56.400 0.101 0.000 0.819 118 E CB 1.352 31.101 29.700 0.081 0.000 1.076 118 E HN 0.649 nan 8.360 nan 0.000 0.396 119 V N -0.117 119.847 119.914 0.084 0.000 3.102 119 V HA 0.464 4.585 4.120 0.002 0.000 0.312 119 V C -0.388 175.721 176.094 0.025 0.000 1.135 119 V CA -1.226 61.092 62.300 0.030 0.000 1.022 119 V CB 2.039 33.849 31.823 -0.022 0.000 1.056 119 V HN 0.480 nan 8.190 nan 0.000 0.436 120 E N 0.974 121.170 120.200 -0.007 0.000 2.259 120 E HA 0.628 4.979 4.350 0.002 0.000 0.281 120 E C 0.153 176.748 176.600 -0.008 0.000 1.027 120 E CA 0.281 56.682 56.400 0.003 0.000 0.838 120 E CB 1.604 31.300 29.700 -0.005 0.000 1.066 120 E HN 1.093 nan 8.360 nan 0.000 0.401 121 G N 1.789 110.607 108.800 0.029 0.000 3.105 121 G HA2 0.097 4.057 3.960 0.002 0.000 0.277 121 G HA3 0.097 4.057 3.960 0.002 0.000 0.277 121 G C -0.117 174.813 174.900 0.051 0.000 1.375 121 G CA -0.440 44.681 45.100 0.035 0.000 0.962 121 G HN 0.408 nan 8.290 nan 0.000 0.541 122 D N -1.093 119.345 120.400 0.063 0.000 2.149 122 D HA 0.131 4.772 4.640 0.002 0.000 0.201 122 D C 1.191 177.528 176.300 0.061 0.000 0.972 122 D CA 1.759 55.796 54.000 0.062 0.000 0.835 122 D CB 0.529 41.371 40.800 0.069 0.000 0.966 122 D HN 0.388 nan 8.370 nan 0.000 0.476 123 T N -1.884 112.718 114.554 0.080 0.000 2.663 123 T HA 0.276 4.627 4.350 0.002 0.000 0.302 123 T C -1.873 172.906 174.700 0.132 0.000 1.523 123 T CA -0.738 61.395 62.100 0.055 0.000 1.011 123 T CB 0.502 69.346 68.868 -0.039 0.000 1.841 123 T HN 0.214 nan 8.240 nan 0.000 0.462 124 H N -0.270 118.882 119.070 0.137 0.000 2.670 124 H HA 0.772 5.329 4.556 0.001 0.000 0.361 124 H C -0.776 174.687 175.328 0.224 0.000 1.169 124 H CA -0.941 55.213 56.048 0.177 0.000 1.198 124 H CB 0.383 30.231 29.762 0.143 0.000 1.700 124 H HN 0.481 nan 8.280 nan 0.000 0.542 125 F N 3.428 123.538 119.950 0.268 0.000 2.563 125 F HA 0.196 4.724 4.527 0.001 0.000 0.363 125 F C -1.970 174.021 175.800 0.318 0.000 1.123 125 F CA -2.044 56.069 58.000 0.188 0.000 1.307 125 F CB 0.489 39.556 39.000 0.112 0.000 1.115 125 F HN 0.507 nan 8.300 nan 0.000 0.592 126 P HA -0.053 nan 4.420 nan 0.000 0.269 126 P C -0.916 176.458 177.300 0.123 0.000 1.209 126 P CA -0.162 62.880 63.100 -0.096 0.000 0.776 126 P CB 0.456 32.000 31.700 -0.260 0.000 0.876 127 D N 1.705 122.215 120.400 0.182 0.000 2.662 127 D HA -0.138 4.503 4.640 0.002 0.000 0.233 127 D C -0.248 176.188 176.300 0.226 0.000 1.129 127 D CA 0.778 54.868 54.000 0.150 0.000 0.851 127 D CB -0.392 40.474 40.800 0.111 0.000 1.152 127 D HN 0.310 nan 8.370 nan 0.000 0.507 128 Y N 1.404 121.779 120.300 0.125 0.000 2.726 128 Y HA 0.361 4.912 4.550 0.002 0.000 0.367 128 Y C -0.065 175.965 175.900 0.217 0.000 1.038 128 Y CA -1.468 56.699 58.100 0.112 0.000 1.174 128 Y CB -0.486 37.880 38.460 -0.156 0.000 1.265 128 Y HN 0.163 nan 8.280 nan 0.000 0.622 129 E N 3.134 123.481 120.200 0.246 0.000 3.695 129 E HA -0.168 4.183 4.350 0.002 0.000 0.267 129 E C -1.731 175.020 176.600 0.251 0.000 0.810 129 E CA -0.265 56.247 56.400 0.186 0.000 0.975 129 E CB 0.666 30.474 29.700 0.180 0.000 0.880 129 E HN 0.430 nan 8.360 nan 0.000 0.570 130 P HA -0.189 nan 4.420 nan 0.000 0.216 130 P C 0.225 177.654 177.300 0.215 0.000 1.154 130 P CA 1.653 64.840 63.100 0.144 0.000 0.865 130 P CB 0.131 31.861 31.700 0.050 0.000 0.789 131 D N -1.370 119.120 120.400 0.151 0.000 2.371 131 D HA -0.082 4.559 4.640 0.002 0.000 0.221 131 D C 1.025 177.377 176.300 0.086 0.000 0.986 131 D CA 0.787 54.851 54.000 0.107 0.000 0.899 131 D CB -0.587 40.252 40.800 0.064 0.000 0.902 131 D HN 0.229 nan 8.370 nan 0.000 0.530 132 D N -0.970 119.504 120.400 0.124 0.000 2.349 132 D HA 0.012 4.653 4.640 0.002 0.000 0.215 132 D C -0.047 176.047 176.300 -0.342 0.000 1.016 132 D CA 0.276 54.219 54.000 -0.096 0.000 0.870 132 D CB 0.289 41.026 40.800 -0.105 0.000 0.917 132 D HN 0.250 nan 8.370 nan 0.000 0.524 133 W N 0.727 122.096 121.300 0.115 0.000 2.915 133 W HA 0.392 5.053 4.660 0.002 0.000 0.337 133 W C 0.041 176.622 176.519 0.104 0.000 1.102 133 W CA -0.760 56.660 57.345 0.125 0.000 1.224 133 W CB 1.597 31.179 29.460 0.205 0.000 1.416 133 W HN -0.432 nan 8.180 nan 0.000 0.503 134 E N 1.181 121.565 120.200 0.306 0.000 2.210 134 E HA 0.269 4.620 4.350 0.002 0.000 0.266 134 E C -0.920 175.806 176.600 0.210 0.000 0.883 134 E CA -0.711 55.810 56.400 0.201 0.000 0.761 134 E CB 2.400 32.171 29.700 0.117 0.000 1.156 134 E HN 0.222 nan 8.360 nan 0.000 0.412 135 S N 1.683 117.486 115.700 0.171 0.000 2.474 135 S HA 0.163 4.634 4.470 0.002 0.000 0.276 135 S C 0.915 175.594 174.600 0.132 0.000 1.227 135 S CA -0.414 57.878 58.200 0.154 0.000 1.050 135 S CB 0.084 63.357 63.200 0.121 0.000 0.939 135 S HN 0.389 nan 8.310 nan 0.000 0.490 136 V N 3.580 123.588 119.914 0.156 0.000 3.578 136 V HA 0.590 4.711 4.120 0.002 0.000 0.290 136 V C -0.193 176.050 176.094 0.249 0.000 1.376 136 V CA -0.173 62.222 62.300 0.159 0.000 1.083 136 V CB -0.811 31.090 31.823 0.129 0.000 0.911 136 V HN 0.720 nan 8.190 nan 0.000 0.433 137 F N 0.116 120.116 119.950 0.084 0.000 2.672 137 F HA 0.723 5.251 4.527 0.002 0.000 0.311 137 F C -1.058 174.812 175.800 0.117 0.000 1.113 137 F CA 0.024 58.089 58.000 0.107 0.000 0.996 137 F CB 1.578 40.666 39.000 0.146 0.000 1.286 137 F HN -0.052 nan 8.300 nan 0.000 0.441 138 S N 4.358 119.567 115.700 -0.818 0.000 2.543 138 S HA 0.557 5.028 4.470 0.002 0.000 0.273 138 S C -2.053 172.154 174.600 -0.656 0.000 1.152 138 S CA -0.386 57.502 58.200 -0.520 0.000 0.910 138 S CB 1.492 64.570 63.200 -0.204 0.000 1.105 138 S HN 0.939 nan 8.310 nan 0.000 0.465 139 E N 3.532 123.478 120.200 -0.424 0.000 2.311 139 E HA 0.430 4.781 4.350 0.002 0.000 0.281 139 E C -1.936 174.510 176.600 -0.256 0.000 0.905 139 E CA -0.594 55.620 56.400 -0.310 0.000 0.778 139 E CB 1.098 30.675 29.700 -0.203 0.000 1.240 139 E HN 0.495 nan 8.360 nan 0.000 0.410 140 F N 4.660 124.327 119.950 -0.471 0.000 2.421 140 F HA 0.490 5.018 4.527 0.001 0.000 0.337 140 F C -0.843 174.480 175.800 -0.795 0.000 1.105 140 F CA -0.197 57.497 58.000 -0.510 0.000 1.049 140 F CB 0.904 39.692 39.000 -0.353 0.000 1.139 140 F HN 0.457 nan 8.300 nan 0.000 0.479 141 H N 4.148 122.186 119.070 -1.721 0.000 2.679 141 H HA 0.260 4.816 4.556 0.001 0.000 0.360 141 H C -0.910 173.459 175.328 -1.598 0.000 1.105 141 H CA -0.850 54.325 56.048 -1.455 0.000 1.196 141 H CB 1.860 30.705 29.762 -1.527 0.000 1.636 141 H HN 0.578 nan 8.280 nan 0.000 0.531 142 D N 0.875 120.848 120.400 -0.712 0.000 2.358 142 D HA 0.261 4.902 4.640 0.002 0.000 0.244 142 D C 0.440 176.619 176.300 -0.201 0.000 1.163 142 D CA -0.374 53.407 54.000 -0.365 0.000 0.945 142 D CB 1.476 42.214 40.800 -0.103 0.000 1.152 142 D HN 0.582 nan 8.370 nan 0.000 0.451 143 A N 1.334 124.108 122.820 -0.077 0.000 2.483 143 A HA 0.292 4.613 4.320 0.002 0.000 0.238 143 A C 0.106 177.694 177.584 0.006 0.000 1.070 143 A CA 0.116 52.157 52.037 0.006 0.000 0.770 143 A CB 0.205 19.192 19.000 -0.022 0.000 1.008 143 A HN 0.656 nan 8.150 nan 0.000 0.497 144 D N -0.589 119.827 120.400 0.028 0.000 3.009 144 D HA 0.521 5.162 4.640 0.002 0.000 0.318 144 D C 0.668 176.978 176.300 0.017 0.000 1.273 144 D CA 0.099 54.111 54.000 0.020 0.000 1.001 144 D CB 0.407 41.225 40.800 0.030 0.000 1.411 144 D HN 0.471 nan 8.370 nan 0.000 0.577 145 A N -1.091 121.739 122.820 0.017 0.000 2.067 145 A HA -0.120 4.201 4.320 0.002 0.000 0.219 145 A C 1.686 179.281 177.584 0.018 0.000 1.158 145 A CA 1.360 53.406 52.037 0.014 0.000 0.661 145 A CB -0.550 18.458 19.000 0.014 0.000 0.801 145 A HN 0.410 nan 8.150 nan 0.000 0.452 146 Q N -0.546 119.268 119.800 0.023 0.000 2.396 146 Q HA 0.130 4.471 4.340 0.002 0.000 0.220 146 Q C -0.395 175.617 176.000 0.021 0.000 0.900 146 Q CA 0.287 56.103 55.803 0.022 0.000 0.925 146 Q CB 0.299 29.050 28.738 0.021 0.000 1.065 146 Q HN 0.590 nan 8.270 nan 0.000 0.535 147 N N 0.832 119.549 118.700 0.027 0.000 2.443 147 N HA 0.100 4.841 4.740 0.002 0.000 0.269 147 N C 0.414 175.955 175.510 0.051 0.000 0.985 147 N CA 0.080 53.143 53.050 0.022 0.000 0.921 147 N CB 1.916 40.423 38.487 0.034 0.000 1.195 147 N HN 0.017 nan 8.380 nan 0.000 0.492 148 S N 0.913 116.666 115.700 0.089 0.000 2.461 148 S HA -0.005 4.466 4.470 0.002 0.000 0.228 148 S C 0.307 174.803 174.600 -0.173 0.000 1.005 148 S CA 0.846 59.063 58.200 0.028 0.000 0.942 148 S CB -0.091 63.214 63.200 0.176 0.000 0.776 148 S HN 0.601 nan 8.310 nan 0.000 0.514 149 H N 0.843 119.950 119.070 0.062 0.000 2.928 149 H HA 0.635 5.192 4.556 0.001 0.000 0.371 149 H C -0.373 175.005 175.328 0.084 0.000 1.186 149 H CA -0.360 55.724 56.048 0.060 0.000 1.134 149 H CB 1.730 31.524 29.762 0.053 0.000 1.824 149 H HN 0.249 nan 8.280 nan 0.000 0.554 150 S N 0.930 116.716 115.700 0.143 0.000 2.617 150 S HA 0.563 5.034 4.470 0.002 0.000 0.269 150 S C -0.881 173.702 174.600 -0.029 0.000 1.292 150 S CA -0.577 57.598 58.200 -0.042 0.000 1.010 150 S CB 0.426 63.554 63.200 -0.118 0.000 0.944 150 S HN 0.676 nan 8.310 nan 0.000 0.536 151 Y N -2.194 117.860 120.300 -0.411 0.000 2.609 151 Y HA 0.736 5.286 4.550 0.001 0.000 0.336 151 Y C -0.963 174.617 175.900 -0.533 0.000 1.129 151 Y CA -1.504 56.330 58.100 -0.442 0.000 1.040 151 Y CB 0.684 38.803 38.460 -0.569 0.000 1.310 151 Y HN 0.888 nan 8.280 nan 0.000 0.460 152 C N 3.350 122.443 119.300 -0.345 0.000 2.482 152 C HA 0.782 5.243 4.460 0.002 0.000 0.317 152 C C -1.263 173.543 174.990 -0.306 0.000 1.197 152 C CA -0.822 58.027 59.018 -0.282 0.000 1.432 152 C CB -0.478 27.288 27.740 0.042 0.000 2.062 152 C HN 0.677 nan 8.230 nan 0.000 0.471 153 F N 3.524 123.384 119.950 -0.149 0.000 2.379 153 F HA 0.657 5.185 4.527 0.002 0.000 0.332 153 F C 0.462 176.215 175.800 -0.080 0.000 1.096 153 F CA -0.161 57.622 58.000 -0.362 0.000 1.105 153 F CB 0.920 39.412 39.000 -0.847 0.000 1.189 153 F HN 0.632 nan 8.300 nan 0.000 0.515 154 E N 2.518 122.891 120.200 0.287 0.000 2.343 154 E HA 0.585 4.936 4.350 0.002 0.000 0.278 154 E C -1.787 175.067 176.600 0.424 0.000 0.910 154 E CA -0.550 56.049 56.400 0.331 0.000 0.757 154 E CB 1.966 31.849 29.700 0.304 0.000 1.218 154 E HN 0.581 nan 8.360 nan 0.000 0.435 155 I N 4.359 125.175 120.570 0.410 0.000 2.433 155 I HA 0.355 4.526 4.170 0.002 0.000 0.292 155 I C -1.002 175.184 176.117 0.115 0.000 1.001 155 I CA -0.879 60.519 61.300 0.162 0.000 1.119 155 I CB 1.319 39.350 38.000 0.051 0.000 1.289 155 I HN 0.372 nan 8.210 nan 0.000 0.438 156 L N 6.118 127.369 121.223 0.046 0.000 2.346 156 L HA 0.538 4.879 4.340 0.002 0.000 0.274 156 L C -0.354 176.697 176.870 0.302 0.000 1.007 156 L CA -0.382 54.568 54.840 0.184 0.000 0.818 156 L CB 1.657 43.826 42.059 0.183 0.000 1.284 156 L HN 0.495 nan 8.230 nan 0.000 0.424 157 E N 0.779 121.182 120.200 0.339 0.000 2.238 157 E HA 0.494 4.845 4.350 0.002 0.000 0.267 157 E C -1.009 175.668 176.600 0.127 0.000 0.887 157 E CA -1.229 55.327 56.400 0.261 0.000 0.769 157 E CB 2.350 32.110 29.700 0.100 0.000 1.187 157 E HN 0.332 nan 8.360 nan 0.000 0.416 158 R N 2.437 122.798 120.500 -0.232 0.000 2.489 158 R HA 0.094 4.435 4.340 0.002 0.000 0.287 158 R C 0.015 176.103 176.300 -0.354 0.000 1.053 158 R CA 0.194 55.837 56.100 -0.762 0.000 1.036 158 R CB 0.438 30.254 30.300 -0.807 0.000 0.966 158 R HN 0.432 nan 8.270 nan 0.000 0.432 159 R N 0.000 120.294 120.500 -0.343 0.000 2.786 159 R HA 0.000 4.341 4.340 0.002 0.000 0.208 159 R CA 0.000 55.995 56.100 -0.175 0.000 0.921 159 R CB 0.000 30.225 30.300 -0.125 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535