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 3cf9_1_D DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.915 176.870 0.076 0.000 1.165 8 L CA 0.000 54.920 54.840 0.134 0.000 0.813 8 L CB 0.000 42.162 42.059 0.172 0.000 0.961 9 Q N 1.654 121.433 119.800 -0.035 0.000 2.526 9 Q HA 0.397 4.738 4.340 0.002 0.000 0.207 9 Q C 0.058 175.939 176.000 -0.199 0.000 1.078 9 Q CA 0.208 55.873 55.803 -0.229 0.000 1.041 9 Q CB 0.713 29.158 28.738 -0.488 0.000 1.228 9 Q HN 0.574 nan 8.270 nan 0.000 0.603 10 S N -1.495 114.060 115.700 -0.242 0.000 2.539 10 S HA 0.050 4.521 4.470 0.002 0.000 0.226 10 S C -0.047 174.451 174.600 -0.171 0.000 1.054 10 S CA -0.101 58.047 58.200 -0.087 0.000 0.910 10 S CB 0.504 63.682 63.200 -0.037 0.000 0.818 10 S HN 0.506 nan 8.310 nan 0.000 0.490 11 Q N 0.704 120.265 119.800 -0.397 0.000 2.290 11 Q HA 0.451 4.792 4.340 0.002 0.000 0.259 11 Q C -1.806 173.755 176.000 -0.733 0.000 0.941 11 Q CA -0.064 55.482 55.803 -0.429 0.000 0.912 11 Q CB 1.278 29.826 28.738 -0.317 0.000 1.244 11 Q HN 0.339 nan 8.270 nan 0.000 0.441 12 F N 2.142 121.875 119.950 -0.362 0.000 2.540 12 F HA 0.492 5.019 4.527 0.001 0.000 0.317 12 F C -0.349 175.273 175.800 -0.296 0.000 1.104 12 F CA -0.627 57.248 58.000 -0.207 0.000 0.913 12 F CB 1.255 40.172 39.000 -0.138 0.000 1.170 12 F HN 0.398 nan 8.300 nan 0.000 0.450 13 F N 1.731 121.944 119.950 0.438 0.000 2.518 13 F HA 0.393 4.920 4.527 0.001 0.000 0.338 13 F C 1.326 177.161 175.800 0.058 0.000 1.065 13 F CA -0.701 57.381 58.000 0.137 0.000 1.012 13 F CB 0.539 39.572 39.000 0.056 0.000 1.297 13 F HN 0.374 nan 8.300 nan 0.000 0.489 14 I N 1.598 122.274 120.570 0.177 0.000 2.194 14 I HA -0.272 3.899 4.170 0.002 0.000 0.246 14 I C 2.491 178.648 176.117 0.067 0.000 1.093 14 I CA 1.720 63.063 61.300 0.073 0.000 1.355 14 I CB -0.615 37.410 38.000 0.041 0.000 1.046 14 I HN 0.677 nan 8.210 nan 0.000 0.413 15 E N -0.562 119.639 120.200 0.003 0.000 2.204 15 E HA -0.277 4.073 4.350 0.002 0.000 0.195 15 E C 1.915 178.539 176.600 0.041 0.000 0.990 15 E CA 1.929 58.300 56.400 -0.047 0.000 0.821 15 E CB -0.936 28.671 29.700 -0.154 0.000 0.750 15 E HN 0.692 nan 8.360 nan 0.000 0.477 16 H N 0.644 119.890 119.070 0.293 0.000 2.403 16 H HA 0.170 4.727 4.556 0.002 0.000 0.298 16 H C 2.296 177.928 175.328 0.506 0.000 1.059 16 H CA 1.217 57.549 56.048 0.473 0.000 1.363 16 H CB 0.056 30.081 29.762 0.438 0.000 1.410 16 H HN 0.065 nan 8.280 nan 0.000 0.528 17 I N 0.289 121.100 120.570 0.401 0.000 2.252 17 I HA -0.228 3.943 4.170 0.002 0.000 0.245 17 I C 1.599 177.834 176.117 0.196 0.000 1.102 17 I CA 0.493 61.959 61.300 0.277 0.000 1.385 17 I CB -0.076 37.939 38.000 0.024 0.000 1.064 17 I HN 0.220 nan 8.210 nan 0.000 0.414 18 L N 0.493 121.798 121.223 0.138 0.000 2.043 18 L HA -0.269 4.072 4.340 0.002 0.000 0.212 18 L C 2.522 179.421 176.870 0.048 0.000 1.075 18 L CA 1.943 56.829 54.840 0.077 0.000 0.752 18 L CB -1.342 40.753 42.059 0.060 0.000 0.891 18 L HN 0.389 nan 8.230 nan 0.000 0.432 19 Q N -1.638 118.221 119.800 0.097 0.000 2.297 19 Q HA -0.094 4.247 4.340 0.002 0.000 0.204 19 Q C 1.874 177.769 176.000 -0.176 0.000 0.962 19 Q CA 0.668 56.466 55.803 -0.010 0.000 0.879 19 Q CB 0.284 29.068 28.738 0.077 0.000 0.947 19 Q HN 0.405 nan 8.270 nan 0.000 0.462 20 I N -0.181 120.321 120.570 -0.113 0.000 2.729 20 I HA 0.040 4.210 4.170 0.002 0.000 0.256 20 I C 0.934 176.844 176.117 -0.345 0.000 1.115 20 I CA 0.604 61.692 61.300 -0.353 0.000 1.446 20 I CB -0.383 37.412 38.000 -0.341 0.000 1.176 20 I HN 0.085 nan 8.210 nan 0.000 0.446 21 L N 3.119 124.286 121.223 -0.093 0.000 2.326 21 L HA 0.198 4.538 4.340 0.002 0.000 0.278 21 L C -1.318 175.541 176.870 -0.018 0.000 1.092 21 L CA -1.221 53.605 54.840 -0.022 0.000 0.810 21 L CB 0.722 42.830 42.059 0.082 0.000 1.153 21 L HN -0.027 nan 8.230 nan 0.000 0.439 22 P HA -0.016 nan 4.420 nan 0.000 0.245 22 P C -0.042 177.174 177.300 -0.141 0.000 1.206 22 P CA 0.360 63.371 63.100 -0.147 0.000 0.781 22 P CB 0.046 31.595 31.700 -0.252 0.000 0.994 23 H N 0.599 119.606 119.070 -0.105 0.000 2.848 23 H HA 0.279 4.836 4.556 0.001 0.000 0.341 23 H C 1.106 176.406 175.328 -0.046 0.000 1.060 23 H CA 0.632 56.633 56.048 -0.079 0.000 1.444 23 H CB 0.343 30.059 29.762 -0.078 0.000 1.446 23 H HN -0.096 nan 8.280 nan 0.000 0.583 24 R N 1.173 121.710 120.500 0.063 0.000 2.987 24 R HA 0.218 4.559 4.340 0.002 0.000 0.248 24 R C -0.865 175.490 176.300 0.092 0.000 1.264 24 R CA -1.305 54.839 56.100 0.073 0.000 1.026 24 R CB 0.677 31.005 30.300 0.046 0.000 1.286 24 R HN 0.648 nan 8.270 nan 0.000 0.483 25 Y N 3.368 123.669 120.300 0.002 0.000 2.610 25 Y HA 0.095 4.647 4.550 0.004 0.000 0.332 25 Y C -1.136 174.758 175.900 -0.011 0.000 1.201 25 Y CA -0.579 57.520 58.100 -0.001 0.000 1.465 25 Y CB 0.599 39.056 38.460 -0.004 0.000 1.283 25 Y HN 0.289 nan 8.280 nan 0.000 0.563 26 P HA 0.181 nan 4.420 nan 0.000 0.231 26 P C -0.504 176.580 177.300 -0.361 0.000 1.833 26 P CA 0.178 62.725 63.100 -0.921 0.000 1.023 26 P CB 0.344 31.428 31.700 -1.027 0.000 1.643 27 M N -0.448 119.056 119.600 -0.160 0.000 2.410 27 M HA 0.207 4.688 4.480 0.002 0.000 0.376 27 M C -0.167 176.156 176.300 0.039 0.000 1.051 27 M CA -0.531 54.742 55.300 -0.045 0.000 0.949 27 M CB 0.578 33.171 32.600 -0.012 0.000 1.577 27 M HN 0.010 nan 8.290 nan 0.000 0.560 28 L N 2.017 123.258 121.223 0.030 0.000 2.255 28 L HA 0.393 4.734 4.340 0.002 0.000 0.289 28 L C -0.175 176.697 176.870 0.004 0.000 1.046 28 L CA 0.409 55.262 54.840 0.022 0.000 0.816 28 L CB 0.232 42.324 42.059 0.056 0.000 1.197 28 L HN 0.245 nan 8.230 nan 0.000 0.427 29 L N 6.271 127.478 121.223 -0.026 0.000 3.218 29 L HA 0.396 4.737 4.340 0.002 0.000 0.279 29 L C -0.845 176.073 176.870 0.080 0.000 1.287 29 L CA -0.261 54.611 54.840 0.053 0.000 1.024 29 L CB 0.510 42.637 42.059 0.113 0.000 1.409 29 L HN 0.326 nan 8.230 nan 0.000 0.580 30 V N -1.551 118.360 119.914 -0.004 0.000 2.577 30 V HA 0.334 4.455 4.120 0.002 0.000 0.303 30 V C -0.231 175.802 176.094 -0.101 0.000 1.042 30 V CA -0.518 61.775 62.300 -0.011 0.000 0.872 30 V CB 2.410 34.165 31.823 -0.114 0.000 0.998 30 V HN 0.048 nan 8.190 nan 0.000 0.423 31 D N 2.270 122.554 120.400 -0.192 0.000 2.394 31 D HA 0.185 4.826 4.640 0.002 0.000 0.226 31 D C 0.766 176.868 176.300 -0.331 0.000 0.990 31 D CA 0.569 54.429 54.000 -0.233 0.000 0.902 31 D CB 0.965 41.620 40.800 -0.242 0.000 1.038 31 D HN 0.466 nan 8.370 nan 0.000 0.499 32 R N 0.322 120.490 120.500 -0.552 0.000 2.604 32 R HA 0.334 4.675 4.340 0.002 0.000 0.270 32 R C -1.664 174.356 176.300 -0.467 0.000 1.052 32 R CA -0.524 55.246 56.100 -0.551 0.000 0.902 32 R CB 1.763 31.637 30.300 -0.709 0.000 1.233 32 R HN -0.214 nan 8.270 nan 0.000 0.455 33 I N 3.723 124.077 120.570 -0.359 0.000 2.336 33 I HA 0.201 4.372 4.170 0.002 0.000 0.292 33 I C 1.336 177.352 176.117 -0.168 0.000 0.991 33 I CA -0.325 60.832 61.300 -0.237 0.000 1.227 33 I CB 1.427 39.294 38.000 -0.222 0.000 1.366 33 I HN 0.884 nan 8.210 nan 0.000 0.466 34 T N 1.005 115.510 114.554 -0.082 0.000 2.990 34 T HA 0.247 4.598 4.350 0.002 0.000 0.249 34 T C 0.502 175.180 174.700 -0.037 0.000 1.039 34 T CA 0.029 62.094 62.100 -0.059 0.000 1.036 34 T CB 0.867 69.742 68.868 0.012 0.000 0.994 34 T HN 0.604 nan 8.240 nan 0.000 0.489 35 E N -0.154 120.041 120.200 -0.008 0.000 2.335 35 E HA 0.609 4.960 4.350 0.002 0.000 0.280 35 E C -2.346 174.293 176.600 0.064 0.000 0.918 35 E CA -0.793 55.619 56.400 0.020 0.000 0.765 35 E CB 2.586 32.291 29.700 0.009 0.000 1.218 35 E HN 0.287 nan 8.360 nan 0.000 0.425 36 L N 3.308 124.591 121.223 0.099 0.000 2.639 36 L HA 0.370 4.711 4.340 0.002 0.000 0.264 36 L C -1.763 175.179 176.870 0.121 0.000 0.948 36 L CA -0.151 54.773 54.840 0.142 0.000 0.912 36 L CB 1.679 43.896 42.059 0.262 0.000 1.294 36 L HN 0.522 nan 8.230 nan 0.000 0.412 37 Q N 3.891 123.752 119.800 0.101 0.000 2.357 37 Q HA 0.600 4.941 4.340 0.002 0.000 0.266 37 Q C -0.111 175.942 176.000 0.089 0.000 1.021 37 Q CA -0.686 55.170 55.803 0.087 0.000 0.784 37 Q CB 2.126 30.910 28.738 0.077 0.000 1.243 37 Q HN 0.802 nan 8.270 nan 0.000 0.465 38 A N 3.266 126.135 122.820 0.081 0.000 2.584 38 A HA -0.061 4.260 4.320 0.002 0.000 0.239 38 A C 0.392 178.026 177.584 0.085 0.000 1.043 38 A CA 0.801 52.879 52.037 0.069 0.000 0.756 38 A CB -0.372 18.659 19.000 0.051 0.000 0.963 38 A HN 1.116 nan 8.150 nan 0.000 0.511 39 N N 0.301 119.073 118.700 0.119 0.000 2.900 39 N HA -0.259 4.482 4.740 0.002 0.000 0.240 39 N C 0.838 176.430 175.510 0.136 0.000 0.953 39 N CA 1.897 55.019 53.050 0.118 0.000 0.950 39 N CB -0.776 37.738 38.487 0.045 0.000 1.102 39 N HN 0.850 nan 8.380 nan 0.000 0.593 40 Q N -0.652 119.228 119.800 0.134 0.000 2.546 40 Q HA 0.197 4.538 4.340 0.002 0.000 0.203 40 Q C -0.164 175.909 176.000 0.123 0.000 0.740 40 Q CA 0.565 56.440 55.803 0.119 0.000 0.879 40 Q CB 0.653 29.446 28.738 0.092 0.000 1.265 40 Q HN 0.388 nan 8.270 nan 0.000 0.585 41 K N -0.261 120.205 120.400 0.111 0.000 2.568 41 K HA 0.644 4.965 4.320 0.002 0.000 0.273 41 K C -1.666 174.990 176.600 0.093 0.000 0.951 41 K CA -0.645 55.705 56.287 0.105 0.000 0.854 41 K CB 2.027 34.587 32.500 0.101 0.000 1.424 41 K HN 0.105 nan 8.250 nan 0.000 0.427 42 I N 1.846 122.466 120.570 0.083 0.000 2.619 42 I HA 0.494 4.664 4.170 0.002 0.000 0.292 42 I C -1.634 174.492 176.117 0.016 0.000 1.100 42 I CA -1.138 60.197 61.300 0.059 0.000 1.043 42 I CB 2.247 40.283 38.000 0.060 0.000 1.239 42 I HN 0.541 nan 8.210 nan 0.000 0.420 43 V N 7.050 126.945 119.914 -0.033 0.000 2.409 43 V HA 0.884 5.005 4.120 0.002 0.000 0.291 43 V C 0.040 176.090 176.094 -0.073 0.000 1.020 43 V CA -0.252 61.959 62.300 -0.147 0.000 0.848 43 V CB 0.990 32.670 31.823 -0.239 0.000 0.990 43 V HN 0.839 nan 8.190 nan 0.000 0.430 44 A N 4.604 127.412 122.820 -0.021 0.000 2.524 44 A HA 1.080 5.401 4.320 0.002 0.000 0.286 44 A C -1.396 176.254 177.584 0.110 0.000 1.203 44 A CA -0.642 51.409 52.037 0.023 0.000 0.736 44 A CB 2.188 21.201 19.000 0.022 0.000 1.322 44 A HN 1.340 nan 8.150 nan 0.000 0.424 45 Y N -1.444 118.814 120.300 -0.070 0.000 2.638 45 Y HA 0.781 5.332 4.550 0.001 0.000 0.335 45 Y C -0.973 174.839 175.900 -0.146 0.000 1.155 45 Y CA -1.009 56.951 58.100 -0.233 0.000 1.046 45 Y CB 1.445 39.774 38.460 -0.217 0.000 1.303 45 Y HN 0.691 nan 8.280 nan 0.000 0.460 46 K N 2.392 122.725 120.400 -0.111 0.000 2.397 46 K HA 0.403 4.724 4.320 0.002 0.000 0.253 46 K C -1.409 175.199 176.600 0.014 0.000 0.932 46 K CA -0.829 55.426 56.287 -0.052 0.000 0.795 46 K CB 1.151 33.648 32.500 -0.005 0.000 1.159 46 K HN 0.858 nan 8.250 nan 0.000 0.424 47 N N 3.586 122.327 118.700 0.068 0.000 2.497 47 N HA 0.159 4.900 4.740 0.002 0.000 0.271 47 N C -0.446 175.034 175.510 -0.050 0.000 1.142 47 N CA -0.054 53.029 53.050 0.054 0.000 0.965 47 N CB 0.519 39.068 38.487 0.104 0.000 1.077 47 N HN 0.428 nan 8.380 nan 0.000 0.462 48 I N 1.179 121.705 120.570 -0.073 0.000 2.321 48 I HA 0.262 4.433 4.170 0.002 0.000 0.291 48 I C 0.874 177.025 176.117 0.057 0.000 0.998 48 I CA -0.300 60.957 61.300 -0.071 0.000 1.227 48 I CB 0.691 38.612 38.000 -0.132 0.000 1.368 48 I HN 0.262 nan 8.210 nan 0.000 0.466 49 T N 4.577 119.228 114.554 0.161 0.000 2.906 49 T HA 0.350 4.701 4.350 0.002 0.000 0.295 49 T C 0.637 175.493 174.700 0.260 0.000 1.061 49 T CA -0.428 61.775 62.100 0.172 0.000 1.000 49 T CB 1.011 69.965 68.868 0.143 0.000 1.103 49 T HN 0.381 nan 8.240 nan 0.000 0.486 50 F N 3.622 123.575 119.950 0.005 0.000 2.250 50 F HA 0.043 4.570 4.527 -0.001 0.000 0.301 50 F C 1.665 177.581 175.800 0.194 0.000 1.077 50 F CA 1.268 59.250 58.000 -0.029 0.000 1.348 50 F CB 0.030 38.981 39.000 -0.081 0.000 1.040 50 F HN 0.570 nan 8.300 nan 0.000 0.509 51 N N 1.661 120.505 118.700 0.240 0.000 2.542 51 N HA -0.021 4.720 4.740 0.002 0.000 0.234 51 N C -1.131 174.463 175.510 0.140 0.000 1.257 51 N CA 0.225 53.375 53.050 0.168 0.000 0.883 51 N CB -0.512 38.076 38.487 0.168 0.000 1.197 51 N HN 0.409 nan 8.380 nan 0.000 0.488 52 E N -0.988 119.308 120.200 0.160 0.000 2.187 52 E HA 0.053 4.404 4.350 0.002 0.000 0.268 52 E C -0.062 176.536 176.600 -0.004 0.000 0.896 52 E CA -0.603 55.860 56.400 0.104 0.000 0.766 52 E CB 1.576 31.323 29.700 0.078 0.000 1.142 52 E HN 0.106 nan 8.360 nan 0.000 0.408 53 D N 2.025 122.419 120.400 -0.009 0.000 2.149 53 D HA -0.173 4.468 4.640 0.002 0.000 0.198 53 D C 1.659 177.883 176.300 -0.128 0.000 0.990 53 D CA 0.894 54.871 54.000 -0.039 0.000 0.839 53 D CB 0.129 40.934 40.800 0.009 0.000 0.948 53 D HN 0.288 nan 8.370 nan 0.000 0.460 54 V N -0.383 119.384 119.914 -0.244 0.000 2.439 54 V HA -0.265 3.856 4.120 0.002 0.000 0.253 54 V C 1.917 177.806 176.094 -0.342 0.000 1.074 54 V CA 1.717 63.800 62.300 -0.362 0.000 1.076 54 V CB -0.645 30.860 31.823 -0.530 0.000 0.664 54 V HN 0.276 nan 8.190 nan 0.000 0.461 55 F N 0.041 119.905 119.950 -0.145 0.000 2.502 55 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 55 F C 2.266 177.970 175.800 -0.161 0.000 1.111 55 F CA 0.898 58.797 58.000 -0.170 0.000 1.445 55 F CB -0.366 38.457 39.000 -0.296 0.000 1.081 55 F HN 0.248 nan 8.300 nan 0.000 0.558 56 N N 0.365 119.062 118.700 -0.005 0.000 2.205 56 N HA -0.120 4.621 4.740 0.002 0.000 0.186 56 N C 2.027 177.554 175.510 0.028 0.000 1.015 56 N CA 1.487 54.542 53.050 0.009 0.000 0.862 56 N CB -0.445 38.038 38.487 -0.006 0.000 0.986 56 N HN 0.355 nan 8.380 nan 0.000 0.429 57 G N -2.247 106.548 108.800 -0.009 0.000 3.192 57 G HA2 -0.032 3.929 3.960 0.002 0.000 0.239 57 G HA3 -0.032 3.929 3.960 0.002 0.000 0.239 57 G C 0.182 175.023 174.900 -0.098 0.000 1.084 57 G CA -0.041 45.050 45.100 -0.015 0.000 0.784 57 G HN 0.299 nan 8.290 nan 0.000 0.540 58 H N -0.384 118.504 119.070 -0.303 0.000 2.514 58 H HA 0.413 4.970 4.556 0.001 0.000 0.226 58 H C -1.457 173.617 175.328 -0.423 0.000 1.421 58 H CA -0.422 55.116 56.048 -0.850 0.000 1.394 58 H CB -0.089 29.224 29.762 -0.748 0.000 1.701 58 H HN 0.050 nan 8.280 nan 0.000 0.515 59 F N 0.908 120.926 119.950 0.113 0.000 2.611 59 F HA 0.430 4.958 4.527 0.002 0.000 0.324 59 F C -2.003 173.842 175.800 0.075 0.000 1.061 59 F CA -2.619 55.392 58.000 0.018 0.000 0.954 59 F CB 0.872 39.822 39.000 -0.084 0.000 1.301 59 F HN 0.199 nan 8.300 nan 0.000 0.482 60 P HA 0.028 nan 4.420 nan 0.000 0.261 60 P C -0.171 177.231 177.300 0.169 0.000 1.173 60 P CA 0.802 64.008 63.100 0.176 0.000 0.760 60 P CB 0.215 31.994 31.700 0.132 0.000 0.783 61 N N -0.241 118.558 118.700 0.165 0.000 2.857 61 N HA -0.237 4.504 4.740 0.002 0.000 0.242 61 N C 0.100 175.688 175.510 0.130 0.000 0.983 61 N CA 1.482 54.610 53.050 0.130 0.000 0.934 61 N CB -1.171 37.365 38.487 0.081 0.000 1.115 61 N HN 0.447 nan 8.380 nan 0.000 0.593 62 K N 0.339 120.848 120.400 0.182 0.000 2.950 62 K HA 0.274 4.595 4.320 0.002 0.000 0.199 62 K C -2.928 173.821 176.600 0.248 0.000 1.144 62 K CA -1.336 55.061 56.287 0.182 0.000 0.983 62 K CB 1.137 33.730 32.500 0.156 0.000 1.187 62 K HN -0.158 nan 8.250 nan 0.000 0.595 63 P HA 0.168 nan 4.420 nan 0.000 0.276 63 P C -0.597 176.818 177.300 0.192 0.000 1.264 63 P CA -0.140 63.031 63.100 0.117 0.000 0.769 63 P CB 0.460 31.993 31.700 -0.277 0.000 0.840 64 I N 4.699 125.546 120.570 0.462 0.000 2.439 64 I HA 0.229 4.400 4.170 0.002 0.000 0.285 64 I C 0.121 176.606 176.117 0.614 0.000 1.021 64 I CA -1.125 60.461 61.300 0.477 0.000 1.091 64 I CB 1.008 39.261 38.000 0.422 0.000 1.242 64 I HN 0.202 nan 8.210 nan 0.000 0.439 65 F N 8.761 128.972 119.950 0.434 0.000 2.571 65 F HA 0.242 4.770 4.527 0.000 0.000 0.384 65 F C -1.761 173.976 175.800 -0.104 0.000 1.058 65 F CA -1.405 56.672 58.000 0.128 0.000 1.200 65 F CB 0.323 39.419 39.000 0.159 0.000 1.077 65 F HN 0.275 nan 8.300 nan 0.000 0.558 66 P HA 0.046 nan 4.420 nan 0.000 0.264 66 P C 0.684 177.612 177.300 -0.620 0.000 1.193 66 P CA 0.500 63.066 63.100 -0.890 0.000 0.763 66 P CB 0.761 31.792 31.700 -1.114 0.000 0.810 67 G N 2.715 111.172 108.800 -0.572 0.000 2.440 67 G HA2 -0.254 3.707 3.960 0.002 0.000 0.218 67 G HA3 -0.254 3.707 3.960 0.002 0.000 0.218 67 G C 1.344 176.094 174.900 -0.250 0.000 1.154 67 G CA 1.084 45.694 45.100 -0.817 0.000 0.767 67 G HN 0.498 nan 8.290 nan 0.000 0.552 68 V N -0.978 118.815 119.914 -0.202 0.000 2.594 68 V HA 0.013 4.134 4.120 0.002 0.000 0.253 68 V C 2.552 178.606 176.094 -0.067 0.000 1.069 68 V CA 1.454 63.729 62.300 -0.042 0.000 1.082 68 V CB -0.432 31.337 31.823 -0.091 0.000 0.680 68 V HN 0.338 nan 8.190 nan 0.000 0.469 69 L N -0.687 120.399 121.223 -0.229 0.000 2.270 69 L HA 0.120 4.461 4.340 0.002 0.000 0.210 69 L C 2.559 179.479 176.870 0.083 0.000 1.104 69 L CA 1.049 55.760 54.840 -0.214 0.000 0.804 69 L CB -0.314 41.350 42.059 -0.659 0.000 0.937 69 L HN 0.268 nan 8.230 nan 0.000 0.450 70 I N -0.700 119.976 120.570 0.177 0.000 2.226 70 I HA -0.255 3.916 4.170 0.002 0.000 0.245 70 I C 2.442 178.754 176.117 0.324 0.000 1.100 70 I CA 1.037 62.590 61.300 0.421 0.000 1.374 70 I CB -0.288 37.969 38.000 0.429 0.000 1.057 70 I HN 0.008 nan 8.210 nan 0.000 0.413 71 V N 0.712 120.783 119.914 0.261 0.000 2.307 71 V HA -0.271 3.850 4.120 0.002 0.000 0.245 71 V C 2.546 178.764 176.094 0.206 0.000 1.045 71 V CA 2.124 64.561 62.300 0.228 0.000 1.024 71 V CB -0.609 31.338 31.823 0.208 0.000 0.651 71 V HN 0.418 nan 8.190 nan 0.000 0.449 72 E N 1.141 121.451 120.200 0.183 0.000 2.070 72 E HA -0.182 4.169 4.350 0.002 0.000 0.197 72 E C 2.195 178.763 176.600 -0.054 0.000 1.004 72 E CA 1.899 58.395 56.400 0.159 0.000 0.805 72 E CB -0.938 28.828 29.700 0.110 0.000 0.744 72 E HN 0.468 nan 8.360 nan 0.000 0.451 73 G N 0.185 108.921 108.800 -0.107 0.000 2.440 73 G HA2 -0.285 3.676 3.960 0.002 0.000 0.218 73 G HA3 -0.285 3.676 3.960 0.002 0.000 0.218 73 G C 1.635 175.914 174.900 -1.034 0.000 1.154 73 G CA 1.231 46.022 45.100 -0.516 0.000 0.767 73 G HN 0.287 nan 8.290 nan 0.000 0.552 74 M N 0.751 119.956 119.600 -0.658 0.000 2.117 74 M HA 0.007 4.488 4.480 0.002 0.000 0.262 74 M C 3.059 179.221 176.300 -0.230 0.000 1.065 74 M CA 1.349 56.426 55.300 -0.371 0.000 1.114 74 M CB -0.257 32.338 32.600 -0.009 0.000 1.361 74 M HN 0.311 nan 8.290 nan 0.000 0.408 75 A N 0.252 122.967 122.820 -0.175 0.000 1.877 75 A HA -0.218 4.103 4.320 0.002 0.000 0.216 75 A C 2.010 179.403 177.584 -0.318 0.000 1.186 75 A CA 1.649 53.522 52.037 -0.274 0.000 0.620 75 A CB -0.743 17.950 19.000 -0.512 0.000 0.822 75 A HN 0.570 nan 8.150 nan 0.000 0.443 76 Q N -0.369 119.217 119.800 -0.357 0.000 2.124 76 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 76 Q C 2.434 178.281 176.000 -0.256 0.000 0.977 76 Q CA 1.589 57.161 55.803 -0.384 0.000 0.850 76 Q CB -0.206 28.226 28.738 -0.511 0.000 0.901 76 Q HN 0.638 nan 8.270 nan 0.000 0.429 77 S N 0.421 115.953 115.700 -0.280 0.000 2.368 77 S HA -0.133 4.337 4.470 0.002 0.000 0.225 77 S C 1.950 176.506 174.600 -0.072 0.000 1.030 77 S CA 1.173 59.272 58.200 -0.168 0.000 0.999 77 S CB -0.579 62.513 63.200 -0.180 0.000 0.844 77 S HN 0.644 nan 8.310 nan 0.000 0.459 78 G N 1.168 109.908 108.800 -0.100 0.000 2.421 78 G HA2 -0.070 3.891 3.960 0.002 0.000 0.216 78 G HA3 -0.070 3.891 3.960 0.002 0.000 0.216 78 G C 1.456 176.275 174.900 -0.135 0.000 1.171 78 G CA 0.924 45.982 45.100 -0.069 0.000 0.775 78 G HN 0.565 nan 8.290 nan 0.000 0.543 79 G N 0.103 108.809 108.800 -0.156 0.000 2.432 79 G HA2 -0.182 3.779 3.960 0.002 0.000 0.219 79 G HA3 -0.182 3.779 3.960 0.002 0.000 0.219 79 G C 1.598 176.416 174.900 -0.137 0.000 1.135 79 G CA 0.783 45.780 45.100 -0.172 0.000 0.767 79 G HN 0.379 nan 8.290 nan 0.000 0.550 80 F N 0.411 120.233 119.950 -0.213 0.000 2.146 80 F HA 0.074 4.601 4.527 0.001 0.000 0.298 80 F C 2.283 177.968 175.800 -0.192 0.000 1.096 80 F CA 0.992 58.880 58.000 -0.187 0.000 1.275 80 F CB -0.034 38.846 39.000 -0.201 0.000 1.008 80 F HN 0.122 nan 8.300 nan 0.000 0.480 81 L N 0.766 121.985 121.223 -0.006 0.000 1.994 81 L HA -0.045 4.296 4.340 0.002 0.000 0.208 81 L C 2.507 179.097 176.870 -0.468 0.000 1.071 81 L CA 2.119 56.885 54.840 -0.124 0.000 0.745 81 L CB -1.452 40.574 42.059 -0.055 0.000 0.892 81 L HN 0.130 nan 8.230 nan 0.000 0.431 82 A N -0.777 121.575 122.820 -0.780 0.000 1.873 82 A HA -0.322 3.999 4.320 0.002 0.000 0.218 82 A C 2.326 179.390 177.584 -0.867 0.000 1.193 82 A CA 2.318 53.376 52.037 -1.630 0.000 0.629 82 A CB -1.365 16.706 19.000 -1.547 0.000 0.826 82 A HN 0.571 nan 8.150 nan 0.000 0.447 83 F N 1.593 121.222 119.950 -0.536 0.000 2.084 83 F HA -0.166 4.363 4.527 0.003 0.000 0.296 83 F C 2.823 178.514 175.800 -0.181 0.000 1.111 83 F CA 2.542 60.408 58.000 -0.224 0.000 1.224 83 F CB -0.579 38.265 39.000 -0.259 0.000 0.991 83 F HN 0.344 nan 8.300 nan 0.000 0.471 84 T N -2.780 111.632 114.554 -0.236 0.000 2.881 84 T HA -0.132 4.219 4.350 0.002 0.000 0.270 84 T C 2.117 176.704 174.700 -0.189 0.000 1.068 84 T CA 1.361 63.322 62.100 -0.230 0.000 1.131 84 T CB -0.771 67.910 68.868 -0.311 0.000 0.871 84 T HN 0.229 nan 8.240 nan 0.000 0.479 85 S N 1.122 116.685 115.700 -0.229 0.000 2.382 85 S HA 0.081 4.552 4.470 0.002 0.000 0.228 85 S C 1.684 176.182 174.600 -0.170 0.000 1.027 85 S CA 0.812 58.928 58.200 -0.140 0.000 0.991 85 S CB -0.298 62.847 63.200 -0.091 0.000 0.823 85 S HN 0.267 nan 8.310 nan 0.000 0.469 86 L N -1.224 119.807 121.223 -0.320 0.000 2.408 86 L HA 0.276 4.617 4.340 0.002 0.000 0.215 86 L C 1.222 177.615 176.870 -0.795 0.000 1.081 86 L CA 0.954 55.456 54.840 -0.564 0.000 0.840 86 L CB -0.358 41.227 42.059 -0.789 0.000 1.002 86 L HN 0.447 nan 8.230 nan 0.000 0.468 87 W N -0.962 120.030 121.300 -0.513 0.000 2.555 87 W HA 0.488 5.149 4.660 0.002 0.000 0.324 87 W C 1.121 177.453 176.519 -0.312 0.000 0.973 87 W CA 0.565 57.611 57.345 -0.498 0.000 1.481 87 W CB -0.082 28.849 29.460 -0.882 0.000 1.064 87 W HN 0.144 nan 8.180 nan 0.000 0.543 88 G N 2.060 110.813 108.800 -0.079 0.000 2.645 88 G HA2 -0.350 3.611 3.960 0.002 0.000 0.246 88 G HA3 -0.350 3.611 3.960 0.002 0.000 0.246 88 G C -0.793 174.187 174.900 0.134 0.000 1.322 88 G CA -0.267 44.862 45.100 0.048 0.000 0.898 88 G HN 0.080 nan 8.290 nan 0.000 0.573 89 F N 2.689 122.694 119.950 0.091 0.000 2.600 89 F HA 0.487 5.015 4.527 0.001 0.000 0.345 89 F C 0.347 176.240 175.800 0.154 0.000 1.271 89 F CA -0.192 57.886 58.000 0.130 0.000 1.138 89 F CB 0.279 39.406 39.000 0.211 0.000 1.449 89 F HN 0.328 nan 8.300 nan 0.000 0.645 90 D N 7.552 127.895 120.400 -0.095 0.000 2.404 90 D HA 0.269 4.910 4.640 0.002 0.000 0.267 90 D C -2.076 174.122 176.300 -0.169 0.000 1.194 90 D CA -1.973 51.986 54.000 -0.068 0.000 0.910 90 D CB 1.622 42.465 40.800 0.073 0.000 1.090 90 D HN 0.188 nan 8.370 nan 0.000 0.511 91 P HA -0.088 nan 4.420 nan 0.000 0.218 91 P C 1.235 178.409 177.300 -0.209 0.000 1.149 91 P CA 0.683 63.583 63.100 -0.333 0.000 0.817 91 P CB 0.664 32.188 31.700 -0.293 0.000 0.785 92 E N -0.227 119.889 120.200 -0.139 0.000 2.038 92 E HA -0.165 4.186 4.350 0.002 0.000 0.195 92 E C 1.842 178.361 176.600 -0.133 0.000 1.000 92 E CA 1.096 57.432 56.400 -0.107 0.000 0.803 92 E CB -0.434 29.228 29.700 -0.064 0.000 0.750 92 E HN 0.168 nan 8.360 nan 0.000 0.448 93 I N 0.445 120.933 120.570 -0.137 0.000 2.617 93 I HA -0.133 4.038 4.170 0.002 0.000 0.256 93 I C 2.352 178.324 176.117 -0.241 0.000 1.167 93 I CA 0.547 61.717 61.300 -0.216 0.000 1.469 93 I CB -0.097 37.676 38.000 -0.378 0.000 1.098 93 I HN 0.147 nan 8.210 nan 0.000 0.436 94 A N 0.882 123.540 122.820 -0.271 0.000 1.972 94 A HA -0.200 4.121 4.320 0.002 0.000 0.219 94 A C 2.201 179.512 177.584 -0.455 0.000 1.169 94 A CA 1.420 53.037 52.037 -0.700 0.000 0.635 94 A CB -0.377 18.093 19.000 -0.885 0.000 0.810 94 A HN 0.325 nan 8.150 nan 0.000 0.446 95 K N -1.081 119.140 120.400 -0.298 0.000 2.439 95 K HA -0.048 4.273 4.320 0.002 0.000 0.197 95 K C 1.390 177.877 176.600 -0.187 0.000 1.041 95 K CA 1.225 57.382 56.287 -0.217 0.000 0.970 95 K CB -0.127 32.278 32.500 -0.159 0.000 0.773 95 K HN 0.405 nan 8.250 nan 0.000 0.479 96 T N 0.615 115.048 114.554 -0.203 0.000 3.122 96 T HA 0.063 4.414 4.350 0.002 0.000 0.250 96 T C -0.219 174.388 174.700 -0.156 0.000 1.067 96 T CA -0.053 61.952 62.100 -0.159 0.000 0.966 96 T CB 0.160 68.942 68.868 -0.144 0.000 1.002 96 T HN -0.099 nan 8.240 nan 0.000 0.542 97 K N 0.868 121.148 120.400 -0.200 0.000 2.385 97 K HA 0.620 4.941 4.320 0.002 0.000 0.248 97 K C -1.027 175.470 176.600 -0.173 0.000 0.955 97 K CA -0.697 55.491 56.287 -0.164 0.000 0.816 97 K CB 2.451 34.839 32.500 -0.186 0.000 1.250 97 K HN 0.177 nan 8.250 nan 0.000 0.434 98 I N 0.919 121.416 120.570 -0.121 0.000 2.769 98 I HA 0.267 4.438 4.170 0.002 0.000 0.298 98 I C -0.723 175.306 176.117 -0.147 0.000 1.128 98 I CA -1.305 59.880 61.300 -0.192 0.000 1.031 98 I CB 2.586 40.433 38.000 -0.254 0.000 1.235 98 I HN 0.120 nan 8.210 nan 0.000 0.423 99 V N 5.362 125.157 119.914 -0.198 0.000 2.432 99 V HA 0.275 4.396 4.120 0.002 0.000 0.275 99 V C -0.988 174.987 176.094 -0.198 0.000 1.043 99 V CA -0.405 61.825 62.300 -0.116 0.000 0.925 99 V CB 0.753 32.532 31.823 -0.073 0.000 0.985 99 V HN 0.434 nan 8.190 nan 0.000 0.466 100 Y N 3.489 123.784 120.300 -0.007 0.000 2.328 100 Y HA 0.490 5.042 4.550 0.002 0.000 0.333 100 Y C 0.022 175.964 175.900 0.070 0.000 0.958 100 Y CA -0.705 57.419 58.100 0.040 0.000 1.167 100 Y CB 1.560 40.054 38.460 0.057 0.000 1.151 100 Y HN 0.552 nan 8.280 nan 0.000 0.470 101 F N 4.585 124.658 119.950 0.206 0.000 2.578 101 F HA 0.002 4.530 4.527 0.001 0.000 0.381 101 F C 0.926 176.814 175.800 0.146 0.000 1.069 101 F CA 0.650 58.737 58.000 0.146 0.000 1.231 101 F CB 0.600 39.663 39.000 0.104 0.000 1.086 101 F HN 0.642 nan 8.300 nan 0.000 0.564 102 M N 1.213 121.048 119.600 0.391 0.000 2.738 102 M HA 0.094 4.575 4.480 0.002 0.000 0.256 102 M C 0.340 176.746 176.300 0.176 0.000 1.253 102 M CA 0.664 56.100 55.300 0.226 0.000 1.223 102 M CB 0.319 33.020 32.600 0.169 0.000 1.263 102 M HN 0.584 nan 8.290 nan 0.000 0.521 103 T N -0.756 113.923 114.554 0.208 0.000 2.883 103 T HA 0.753 5.104 4.350 0.002 0.000 0.301 103 T C -0.809 173.964 174.700 0.122 0.000 1.158 103 T CA -0.841 61.329 62.100 0.117 0.000 1.007 103 T CB 2.247 71.168 68.868 0.089 0.000 1.186 103 T HN 0.099 nan 8.240 nan 0.000 0.499 104 I N 1.124 121.705 120.570 0.017 0.000 2.582 104 I HA 0.710 4.881 4.170 0.002 0.000 0.292 104 I C -1.210 174.908 176.117 0.001 0.000 1.066 104 I CA -0.657 60.648 61.300 0.008 0.000 1.053 104 I CB 2.307 40.241 38.000 -0.109 0.000 1.241 104 I HN 0.689 nan 8.210 nan 0.000 0.421 105 D N 4.170 124.579 120.400 0.015 0.000 2.609 105 D HA 0.375 5.016 4.640 0.002 0.000 0.239 105 D C -0.839 175.454 176.300 -0.011 0.000 1.229 105 D CA -0.320 53.679 54.000 -0.001 0.000 0.808 105 D CB 1.598 42.405 40.800 0.013 0.000 1.448 105 D HN 0.422 nan 8.370 nan 0.000 0.433 106 K N -0.375 120.008 120.400 -0.027 0.000 3.129 106 K HA -0.118 4.203 4.320 0.002 0.000 0.273 106 K C -0.088 176.467 176.600 -0.075 0.000 1.123 106 K CA 0.633 56.897 56.287 -0.037 0.000 0.800 106 K CB -2.578 29.915 32.500 -0.013 0.000 1.238 106 K HN 0.374 nan 8.250 nan 0.000 0.492 107 V N -0.731 119.106 119.914 -0.129 0.000 2.498 107 V HA 0.463 4.584 4.120 0.002 0.000 0.279 107 V C 0.223 176.091 176.094 -0.376 0.000 1.048 107 V CA -0.292 61.855 62.300 -0.255 0.000 0.967 107 V CB 1.020 32.660 31.823 -0.305 0.000 0.988 107 V HN 0.257 nan 8.190 nan 0.000 0.473 108 K N 5.674 125.840 120.400 -0.390 0.000 2.324 108 K HA 0.561 4.882 4.320 0.002 0.000 0.253 108 K C -1.495 174.881 176.600 -0.373 0.000 0.932 108 K CA -0.329 55.764 56.287 -0.324 0.000 0.799 108 K CB 2.453 34.885 32.500 -0.114 0.000 1.154 108 K HN 0.732 nan 8.250 nan 0.000 0.425 109 F N 2.732 122.718 119.950 0.060 0.000 2.325 109 F HA 0.373 4.902 4.527 0.002 0.000 0.369 109 F C 1.331 177.171 175.800 0.066 0.000 1.095 109 F CA -0.675 57.368 58.000 0.072 0.000 1.082 109 F CB 1.180 40.228 39.000 0.079 0.000 1.289 109 F HN 0.399 nan 8.300 nan 0.000 0.462 110 R N 2.350 122.986 120.500 0.226 0.000 2.105 110 R HA 0.349 4.690 4.340 0.002 0.000 0.214 110 R C -0.038 176.341 176.300 0.133 0.000 1.091 110 R CA 0.687 56.872 56.100 0.142 0.000 1.007 110 R CB 0.520 30.878 30.300 0.097 0.000 0.912 110 R HN 0.443 nan 8.270 nan 0.000 0.450 111 I N 2.352 123.010 120.570 0.146 0.000 2.533 111 I HA 0.303 4.473 4.170 0.002 0.000 0.290 111 I C -2.465 173.733 176.117 0.135 0.000 1.056 111 I CA -2.704 58.667 61.300 0.118 0.000 1.057 111 I CB 2.376 40.431 38.000 0.091 0.000 1.240 111 I HN -0.131 nan 8.210 nan 0.000 0.423 112 P HA 0.209 nan 4.420 nan 0.000 0.275 112 P C -0.741 176.644 177.300 0.141 0.000 1.228 112 P CA -0.272 62.908 63.100 0.133 0.000 0.786 112 P CB 1.118 32.895 31.700 0.128 0.000 0.927 113 V N 2.840 122.865 119.914 0.185 0.000 2.394 113 V HA 0.507 4.628 4.120 0.002 0.000 0.282 113 V C 0.711 176.945 176.094 0.233 0.000 1.031 113 V CA -0.144 62.272 62.300 0.195 0.000 0.881 113 V CB 1.175 33.144 31.823 0.242 0.000 0.982 113 V HN 0.840 nan 8.190 nan 0.000 0.451 114 T N 3.195 117.832 114.554 0.138 0.000 2.906 114 T HA 0.628 4.979 4.350 0.002 0.000 0.295 114 T C -3.091 171.614 174.700 0.008 0.000 1.075 114 T CA -2.667 59.480 62.100 0.078 0.000 1.005 114 T CB 2.063 70.956 68.868 0.040 0.000 1.136 114 T HN 0.331 nan 8.240 nan 0.000 0.498 115 P HA 0.218 nan 4.420 nan 0.000 0.261 115 P C 1.147 178.433 177.300 -0.024 0.000 1.165 115 P CA 1.809 64.859 63.100 -0.083 0.000 0.759 115 P CB -0.039 31.587 31.700 -0.123 0.000 0.772 116 G N 1.820 110.618 108.800 -0.004 0.000 2.195 116 G HA2 -0.173 3.788 3.960 0.002 0.000 0.224 116 G HA3 -0.173 3.788 3.960 0.002 0.000 0.224 116 G C -0.107 174.782 174.900 -0.017 0.000 0.990 116 G CA -0.357 44.738 45.100 -0.008 0.000 0.639 116 G HN 0.498 nan 8.290 nan 0.000 0.514 117 D N 0.200 120.588 120.400 -0.020 0.000 2.302 117 D HA 0.480 5.121 4.640 0.002 0.000 0.248 117 D C 0.607 176.872 176.300 -0.060 0.000 1.094 117 D CA -0.234 53.745 54.000 -0.035 0.000 0.897 117 D CB 0.919 41.707 40.800 -0.021 0.000 1.200 117 D HN 0.315 nan 8.370 nan 0.000 0.429 118 R N 2.695 123.146 120.500 -0.082 0.000 2.233 118 R HA 0.235 4.576 4.340 0.002 0.000 0.334 118 R C -0.841 175.381 176.300 -0.130 0.000 1.037 118 R CA -0.795 55.235 56.100 -0.117 0.000 0.920 118 R CB 0.084 30.256 30.300 -0.213 0.000 1.137 118 R HN 0.203 nan 8.270 nan 0.000 0.492 119 L N 4.316 125.448 121.223 -0.152 0.000 2.363 119 L HA 0.198 4.539 4.340 0.002 0.000 0.286 119 L C -0.266 176.355 176.870 -0.415 0.000 1.106 119 L CA 0.472 55.162 54.840 -0.251 0.000 0.859 119 L CB 0.724 42.599 42.059 -0.306 0.000 1.223 119 L HN 0.566 nan 8.230 nan 0.000 0.446 120 E N 4.157 124.212 120.200 -0.241 0.000 2.200 120 E HA 0.191 4.542 4.350 0.002 0.000 0.283 120 E C -1.400 175.143 176.600 -0.094 0.000 1.015 120 E CA -0.523 55.781 56.400 -0.159 0.000 0.819 120 E CB 0.569 30.277 29.700 0.013 0.000 1.081 120 E HN 0.551 nan 8.360 nan 0.000 0.397 121 Y N 3.189 123.534 120.300 0.075 0.000 2.335 121 Y HA 0.239 4.790 4.550 0.001 0.000 0.339 121 Y C 0.130 176.015 175.900 -0.026 0.000 0.987 121 Y CA -0.820 57.327 58.100 0.079 0.000 1.140 121 Y CB 0.997 39.479 38.460 0.037 0.000 1.173 121 Y HN 0.412 nan 8.280 nan 0.000 0.486 122 H N 5.548 124.740 119.070 0.204 0.000 2.685 122 H HA 0.420 4.977 4.556 0.002 0.000 0.307 122 H C -1.185 174.218 175.328 0.125 0.000 1.017 122 H CA -0.624 55.505 56.048 0.135 0.000 1.237 122 H CB 1.413 31.233 29.762 0.097 0.000 1.409 122 H HN 0.540 nan 8.280 nan 0.000 0.488 123 L N 3.275 124.606 121.223 0.181 0.000 2.381 123 L HA 0.278 4.619 4.340 0.002 0.000 0.268 123 L C -0.034 176.916 176.870 0.133 0.000 0.997 123 L CA -0.608 54.319 54.840 0.146 0.000 0.818 123 L CB 2.376 44.500 42.059 0.109 0.000 1.310 123 L HN 0.661 nan 8.230 nan 0.000 0.416 124 E N 1.622 121.900 120.200 0.131 0.000 2.256 124 E HA 0.612 4.963 4.350 0.002 0.000 0.267 124 E C -1.364 175.322 176.600 0.142 0.000 0.892 124 E CA -1.031 55.445 56.400 0.127 0.000 0.775 124 E CB 2.166 31.932 29.700 0.110 0.000 1.207 124 E HN 0.176 nan 8.360 nan 0.000 0.420 125 V N 4.274 124.287 119.914 0.164 0.000 2.470 125 V HA -0.001 4.120 4.120 0.002 0.000 0.276 125 V C 1.048 177.220 176.094 0.131 0.000 1.040 125 V CA 0.080 62.496 62.300 0.193 0.000 1.008 125 V CB 0.290 32.259 31.823 0.244 0.000 0.990 125 V HN 0.754 nan 8.190 nan 0.000 0.477 126 L N 3.450 124.740 121.223 0.112 0.000 2.221 126 L HA 0.288 4.629 4.340 0.002 0.000 0.202 126 L C 1.013 177.903 176.870 0.034 0.000 1.074 126 L CA 0.819 55.700 54.840 0.069 0.000 0.795 126 L CB 0.046 42.144 42.059 0.066 0.000 0.960 126 L HN 0.592 nan 8.230 nan 0.000 0.458 127 K N -0.231 120.184 120.400 0.026 0.000 2.557 127 K HA 0.345 4.666 4.320 0.002 0.000 0.261 127 K C -1.707 174.826 176.600 -0.112 0.000 0.932 127 K CA -0.608 55.643 56.287 -0.060 0.000 0.829 127 K CB 1.775 34.237 32.500 -0.063 0.000 1.358 127 K HN 0.163 nan 8.250 nan 0.000 0.430 128 H N 1.152 119.979 119.070 -0.404 0.000 2.954 128 H HA 0.505 5.062 4.556 0.002 0.000 0.361 128 H C -1.796 173.210 175.328 -0.536 0.000 1.122 128 H CA -0.944 54.660 56.048 -0.741 0.000 1.217 128 H CB 1.604 30.332 29.762 -1.723 0.000 1.776 128 H HN 0.510 nan 8.280 nan 0.000 0.533 129 K N 3.435 123.585 120.400 -0.416 0.000 2.615 129 K HA 0.518 4.839 4.320 0.002 0.000 0.249 129 K C 0.303 176.826 176.600 -0.128 0.000 0.977 129 K CA -0.454 55.665 56.287 -0.279 0.000 0.833 129 K CB 2.029 34.405 32.500 -0.207 0.000 1.208 129 K HN 1.087 nan 8.250 nan 0.000 0.443 130 G N 3.472 112.232 108.800 -0.066 0.000 2.629 130 G HA2 -0.360 3.601 3.960 0.002 0.000 0.313 130 G HA3 -0.360 3.601 3.960 0.002 0.000 0.313 130 G C 0.678 175.685 174.900 0.178 0.000 1.217 130 G CA 0.583 45.705 45.100 0.037 0.000 0.994 130 G HN 0.560 nan 8.290 nan 0.000 0.549 131 M N 0.588 120.318 119.600 0.217 0.000 2.558 131 M HA 0.285 4.766 4.480 0.002 0.000 0.255 131 M C 1.182 177.743 176.300 0.435 0.000 1.113 131 M CA 0.576 56.089 55.300 0.356 0.000 1.097 131 M CB -0.477 32.287 32.600 0.273 0.000 1.426 131 M HN 0.319 nan 8.290 nan 0.000 0.488 132 I N 0.280 121.004 120.570 0.255 0.000 2.322 132 I HA 0.068 4.239 4.170 0.002 0.000 0.292 132 I C -0.994 175.216 176.117 0.155 0.000 1.060 132 I CA -0.245 61.179 61.300 0.206 0.000 1.309 132 I CB -0.667 37.382 38.000 0.082 0.000 1.415 132 I HN 0.174 nan 8.210 nan 0.000 0.492 133 W N 5.345 126.697 121.300 0.087 0.000 2.656 133 W HA 0.481 5.143 4.660 0.002 0.000 0.327 133 W C 0.177 176.742 176.519 0.076 0.000 1.041 133 W CA -0.513 56.887 57.345 0.092 0.000 1.229 133 W CB 1.216 30.712 29.460 0.060 0.000 1.397 133 W HN 0.397 nan 8.180 nan 0.000 0.479 134 Q N 3.500 123.442 119.800 0.236 0.000 2.341 134 Q HA 0.582 4.923 4.340 0.002 0.000 0.268 134 Q C -0.955 175.153 176.000 0.181 0.000 1.013 134 Q CA -0.539 55.368 55.803 0.173 0.000 0.798 134 Q CB 1.492 30.289 28.738 0.098 0.000 1.253 134 Q HN 0.506 nan 8.270 nan 0.000 0.457 135 V N 0.248 120.267 119.914 0.174 0.000 2.960 135 V HA 1.064 5.185 4.120 0.002 0.000 0.315 135 V C -0.238 175.931 176.094 0.125 0.000 1.087 135 V CA -0.470 61.924 62.300 0.157 0.000 0.982 135 V CB 1.836 33.751 31.823 0.154 0.000 1.039 135 V HN 0.736 nan 8.190 nan 0.000 0.437 136 G N -0.419 108.450 108.800 0.115 0.000 2.718 136 G HA2 0.910 4.871 3.960 0.002 0.000 0.295 136 G HA3 0.910 4.871 3.960 0.002 0.000 0.295 136 G C -0.447 174.517 174.900 0.107 0.000 1.421 136 G CA 0.043 45.203 45.100 0.101 0.000 0.902 136 G HN 1.752 nan 8.290 nan 0.000 0.501 137 G N -0.811 108.052 108.800 0.105 0.000 2.399 137 G HA2 0.740 4.701 3.960 0.002 0.000 0.256 137 G HA3 0.740 4.701 3.960 0.002 0.000 0.256 137 G C -0.514 174.458 174.900 0.121 0.000 1.236 137 G CA 0.810 45.983 45.100 0.120 0.000 0.914 137 G HN 1.710 nan 8.290 nan 0.000 0.482 138 T N -2.138 112.508 114.554 0.155 0.000 2.906 138 T HA 0.848 5.199 4.350 0.002 0.000 0.295 138 T C -0.310 174.530 174.700 0.234 0.000 1.075 138 T CA 0.177 62.363 62.100 0.142 0.000 1.005 138 T CB 1.862 70.763 68.868 0.054 0.000 1.136 138 T HN 2.025 nan 8.240 nan 0.000 0.498 139 A N 1.551 124.504 122.820 0.221 0.000 2.304 139 A HA 0.725 5.046 4.320 0.002 0.000 0.323 139 A C -0.376 177.297 177.584 0.148 0.000 1.195 139 A CA -0.782 51.400 52.037 0.242 0.000 0.826 139 A CB 0.899 20.072 19.000 0.288 0.000 1.184 139 A HN 0.816 nan 8.150 nan 0.000 0.496 140 Q N 0.750 120.624 119.800 0.123 0.000 2.375 140 Q HA 0.620 4.961 4.340 0.002 0.000 0.271 140 Q C -1.475 174.542 176.000 0.029 0.000 1.074 140 Q CA -0.807 55.033 55.803 0.063 0.000 0.808 140 Q CB 2.901 31.657 28.738 0.030 0.000 1.327 140 Q HN 0.483 nan 8.270 nan 0.000 0.441 141 V N 2.087 122.011 119.914 0.017 0.000 2.483 141 V HA 0.144 4.264 4.120 0.002 0.000 0.297 141 V C -0.413 175.676 176.094 -0.009 0.000 1.027 141 V CA -0.520 61.776 62.300 -0.006 0.000 0.855 141 V CB 1.543 33.368 31.823 0.004 0.000 0.995 141 V HN 0.944 nan 8.190 nan 0.000 0.424 142 D N 4.508 124.892 120.400 -0.026 0.000 2.697 142 D HA -0.166 4.475 4.640 0.002 0.000 0.235 142 D C 1.308 177.599 176.300 -0.015 0.000 1.167 142 D CA 1.908 55.893 54.000 -0.025 0.000 0.656 142 D CB -0.957 39.830 40.800 -0.022 0.000 1.025 142 D HN 1.512 nan 8.370 nan 0.000 0.419 143 G N 0.138 108.931 108.800 -0.012 0.000 2.175 143 G HA2 -0.374 3.587 3.960 0.002 0.000 0.265 143 G HA3 -0.374 3.587 3.960 0.002 0.000 0.265 143 G C 0.379 175.264 174.900 -0.024 0.000 0.979 143 G CA 0.885 45.973 45.100 -0.019 0.000 0.663 143 G HN 0.601 nan 8.290 nan 0.000 0.533 144 K N 0.071 120.464 120.400 -0.011 0.000 2.182 144 K HA 0.537 4.858 4.320 0.002 0.000 0.262 144 K C 0.212 176.816 176.600 0.007 0.000 0.957 144 K CA -0.914 55.372 56.287 -0.003 0.000 0.842 144 K CB 2.616 35.122 32.500 0.010 0.000 1.099 144 K HN -0.014 nan 8.250 nan 0.000 0.438 145 V N 3.906 123.824 119.914 0.006 0.000 2.421 145 V HA -0.048 4.073 4.120 0.002 0.000 0.271 145 V C 1.177 177.308 176.094 0.061 0.000 1.031 145 V CA 0.232 62.547 62.300 0.025 0.000 1.032 145 V CB 0.808 32.639 31.823 0.014 0.000 1.009 145 V HN 0.669 nan 8.190 nan 0.000 0.477 146 V N 4.471 124.439 119.914 0.090 0.000 2.825 146 V HA 0.394 4.515 4.120 0.002 0.000 0.246 146 V C 0.872 177.080 176.094 0.190 0.000 1.068 146 V CA 1.493 63.872 62.300 0.131 0.000 1.088 146 V CB 0.559 32.460 31.823 0.130 0.000 0.733 146 V HN 0.961 nan 8.190 nan 0.000 0.468 147 A N -0.558 122.370 122.820 0.179 0.000 2.601 147 A HA 0.760 5.081 4.320 0.002 0.000 0.291 147 A C -1.371 176.279 177.584 0.109 0.000 1.075 147 A CA -0.671 51.477 52.037 0.185 0.000 0.671 147 A CB 1.366 20.571 19.000 0.340 0.000 1.277 147 A HN 0.258 nan 8.150 nan 0.000 0.417 148 E N -0.518 119.701 120.200 0.031 0.000 2.317 148 E HA 0.749 5.100 4.350 0.002 0.000 0.270 148 E C -0.652 175.941 176.600 -0.012 0.000 0.885 148 E CA -0.786 55.629 56.400 0.024 0.000 0.760 148 E CB 2.498 32.199 29.700 0.001 0.000 1.227 148 E HN 1.395 nan 8.360 nan 0.000 0.434 149 A N 1.907 124.746 122.820 0.032 0.000 2.605 149 A HA 0.531 4.852 4.320 0.002 0.000 0.294 149 A C -1.553 176.069 177.584 0.063 0.000 1.062 149 A CA -0.797 51.258 52.037 0.030 0.000 0.682 149 A CB 1.536 20.572 19.000 0.061 0.000 1.278 149 A HN 0.567 nan 8.150 nan 0.000 0.410 150 E N 0.075 120.313 120.200 0.062 0.000 2.266 150 E HA 0.651 5.001 4.350 0.002 0.000 0.268 150 E C -1.429 175.242 176.600 0.119 0.000 0.879 150 E CA -0.762 55.690 56.400 0.085 0.000 0.762 150 E CB 2.535 32.274 29.700 0.064 0.000 1.199 150 E HN 0.748 nan 8.360 nan 0.000 0.422 151 L N -0.730 120.586 121.223 0.155 0.000 2.518 151 L HA 0.632 4.973 4.340 0.002 0.000 0.257 151 L C -1.098 175.892 176.870 0.199 0.000 0.980 151 L CA -0.945 54.031 54.840 0.228 0.000 0.837 151 L CB 1.709 44.006 42.059 0.397 0.000 1.410 151 L HN 0.320 nan 8.230 nan 0.000 0.410 152 K N 1.587 122.119 120.400 0.221 0.000 2.292 152 K HA 0.945 5.266 4.320 0.002 0.000 0.257 152 K C -1.206 175.519 176.600 0.207 0.000 0.940 152 K CA -0.333 56.068 56.287 0.191 0.000 0.811 152 K CB 1.908 34.500 32.500 0.153 0.000 1.120 152 K HN 1.058 nan 8.250 nan 0.000 0.428 153 A N 3.970 126.895 122.820 0.175 0.000 2.479 153 A HA 0.727 5.048 4.320 0.002 0.000 0.296 153 A C -1.483 176.219 177.584 0.196 0.000 1.121 153 A CA -0.969 51.148 52.037 0.134 0.000 0.743 153 A CB 1.669 20.656 19.000 -0.021 0.000 1.323 153 A HN 0.804 nan 8.150 nan 0.000 0.415 154 M N 1.473 121.189 119.600 0.193 0.000 2.263 154 M HA 0.570 5.051 4.480 0.002 0.000 0.295 154 M C -1.901 174.528 176.300 0.215 0.000 1.028 154 M CA -0.525 54.907 55.300 0.220 0.000 0.921 154 M CB 1.117 33.831 32.600 0.191 0.000 1.601 154 M HN 0.595 nan 8.290 nan 0.000 0.440 155 I N 4.460 125.162 120.570 0.220 0.000 2.379 155 I HA 0.414 4.585 4.170 0.002 0.000 0.290 155 I C 0.112 176.354 176.117 0.208 0.000 1.063 155 I CA -0.177 61.241 61.300 0.196 0.000 1.351 155 I CB 1.026 39.171 38.000 0.241 0.000 1.410 155 I HN 0.752 nan 8.210 nan 0.000 0.505 156 A N 6.267 129.203 122.820 0.193 0.000 2.340 156 A HA 0.505 4.826 4.320 0.002 0.000 0.331 156 A C -0.139 177.513 177.584 0.113 0.000 1.140 156 A CA -0.715 51.431 52.037 0.182 0.000 0.801 156 A CB 0.862 20.024 19.000 0.270 0.000 1.234 156 A HN 0.585 nan 8.150 nan 0.000 0.469 157 E N 0.697 120.949 120.200 0.087 0.000 2.452 157 E HA -0.021 4.330 4.350 0.002 0.000 0.261 157 E C 0.816 177.438 176.600 0.037 0.000 0.987 157 E CA 0.131 56.556 56.400 0.041 0.000 0.926 157 E CB 0.664 30.387 29.700 0.039 0.000 0.934 157 E HN 0.675 nan 8.360 nan 0.000 0.452 158 R N 2.348 122.845 120.500 -0.005 0.000 2.189 158 R HA -0.099 4.242 4.340 0.002 0.000 0.218 158 R C -0.064 176.236 176.300 -0.000 0.000 1.074 158 R CA 0.777 56.868 56.100 -0.015 0.000 0.991 158 R CB 0.198 30.462 30.300 -0.060 0.000 0.883 158 R HN 0.712 nan 8.270 nan 0.000 0.457 159 E N 0.000 120.201 120.200 0.001 0.000 2.725 159 E HA 0.000 4.351 4.350 0.002 0.000 0.291 159 E CA 0.000 56.402 56.400 0.004 0.000 0.976 159 E CB 0.000 29.710 29.700 0.016 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440