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 2glv_1_H DATA FIRST_RESID 10 DATA SEQUENCE SQFFIEHILQ ILPHRYPMLL VDRITELQAN QKIVAYKNIT FNEDVFNGHF DATA SEQUENCE PNKPIFPGVL IVEGMAQSGG FLAFTSLWGF DPEIAKTKIV AFMTIDKVKF DATA SEQUENCE RIPVTPGDRL EYHLEVLKHK GMIWQVGGTA QVDGKVVAEA ELKAMIAE 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.633 174.600 0.055 0.000 1.055 10 S CA 0.000 58.236 58.200 0.061 0.000 1.107 10 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 11 Q N 0.809 120.499 119.800 -0.183 0.000 2.288 11 Q HA 0.572 4.912 4.340 -0.000 0.000 0.254 11 Q C -1.765 173.841 176.000 -0.657 0.000 0.932 11 Q CA 0.565 56.178 55.803 -0.316 0.000 0.902 11 Q CB 0.573 29.109 28.738 -0.337 0.000 1.203 11 Q HN 0.390 nan 8.270 nan 0.000 0.415 12 F N 2.607 122.245 119.950 -0.521 0.000 2.539 12 F HA 0.361 4.888 4.527 -0.000 0.000 0.328 12 F C -0.393 175.187 175.800 -0.365 0.000 1.148 12 F CA -0.568 57.174 58.000 -0.429 0.000 0.940 12 F CB 0.871 39.704 39.000 -0.278 0.000 1.194 12 F HN 0.405 nan 8.300 nan 0.000 0.438 13 F N 2.511 122.708 119.950 0.412 0.000 2.291 13 F HA 0.286 4.812 4.527 -0.000 0.000 0.305 13 F C 1.629 177.505 175.800 0.127 0.000 1.171 13 F CA -0.486 57.634 58.000 0.200 0.000 1.090 13 F CB 0.258 39.330 39.000 0.119 0.000 1.436 13 F HN 0.378 nan 8.300 nan 0.000 0.509 14 I N 0.995 121.705 120.570 0.234 0.000 2.248 14 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 14 I C 1.901 178.065 176.117 0.079 0.000 1.107 14 I CA 1.744 63.102 61.300 0.096 0.000 1.373 14 I CB -0.614 37.421 38.000 0.060 0.000 1.055 14 I HN 0.605 nan 8.210 nan 0.000 0.418 15 E N -0.541 119.673 120.200 0.024 0.000 2.051 15 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 15 E C 2.098 178.724 176.600 0.044 0.000 0.991 15 E CA 2.040 58.411 56.400 -0.048 0.000 0.799 15 E CB -0.578 29.007 29.700 -0.191 0.000 0.748 15 E HN 0.671 nan 8.360 nan 0.000 0.449 16 H N 0.137 119.400 119.070 0.322 0.000 2.353 16 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 16 H C 2.039 177.669 175.328 0.502 0.000 1.090 16 H CA 1.431 57.837 56.048 0.596 0.000 1.327 16 H CB -0.222 29.916 29.762 0.626 0.000 1.383 16 H HN 0.091 nan 8.280 nan 0.000 0.508 17 I N 0.121 120.915 120.570 0.372 0.000 2.179 17 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 17 I C 1.752 177.947 176.117 0.129 0.000 1.088 17 I CA 0.638 62.045 61.300 0.179 0.000 1.357 17 I CB -0.191 37.803 38.000 -0.010 0.000 1.051 17 I HN 0.221 nan 8.210 nan 0.000 0.409 18 L N 0.512 121.792 121.223 0.095 0.000 2.079 18 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 18 L C 2.465 179.345 176.870 0.018 0.000 1.081 18 L CA 1.869 56.737 54.840 0.046 0.000 0.752 18 L CB -1.282 40.797 42.059 0.033 0.000 0.896 18 L HN 0.406 nan 8.230 nan 0.000 0.433 19 Q N -1.556 118.271 119.800 0.045 0.000 2.488 19 Q HA -0.074 4.266 4.340 -0.000 0.000 0.211 19 Q C 1.469 177.343 176.000 -0.209 0.000 0.967 19 Q CA 0.521 56.289 55.803 -0.057 0.000 0.926 19 Q CB 0.447 29.175 28.738 -0.017 0.000 0.992 19 Q HN 0.427 nan 8.270 nan 0.000 0.506 20 I N -0.659 119.821 120.570 -0.150 0.000 3.518 20 I HA 0.061 4.231 4.170 -0.000 0.000 0.260 20 I C 0.842 176.789 176.117 -0.283 0.000 1.148 20 I CA 0.316 61.405 61.300 -0.352 0.000 1.440 20 I CB -0.561 37.297 38.000 -0.236 0.000 1.485 20 I HN 0.060 nan 8.210 nan 0.000 0.456 21 L N 3.758 124.938 121.223 -0.072 0.000 2.426 21 L HA 0.120 4.460 4.340 -0.000 0.000 0.271 21 L C -1.269 175.618 176.870 0.028 0.000 1.169 21 L CA -0.848 54.003 54.840 0.020 0.000 0.836 21 L CB 0.222 42.316 42.059 0.058 0.000 1.112 21 L HN 0.047 nan 8.230 nan 0.000 0.465 22 P HA -0.003 nan 4.420 nan 0.000 0.245 22 P C 0.020 177.291 177.300 -0.048 0.000 1.203 22 P CA 0.186 63.246 63.100 -0.066 0.000 0.792 22 P CB 0.174 31.785 31.700 -0.148 0.000 0.997 23 H N 0.849 119.875 119.070 -0.073 0.000 2.972 23 H HA 0.244 4.800 4.556 -0.000 0.000 0.343 23 H C 1.114 176.421 175.328 -0.034 0.000 1.054 23 H CA 0.831 56.844 56.048 -0.058 0.000 1.412 23 H CB 0.284 30.004 29.762 -0.070 0.000 1.385 23 H HN -0.055 nan 8.280 nan 0.000 0.600 24 R N 0.904 121.458 120.500 0.089 0.000 2.885 24 R HA 0.201 4.541 4.340 -0.000 0.000 0.260 24 R C -0.915 175.444 176.300 0.099 0.000 1.107 24 R CA -1.278 54.873 56.100 0.086 0.000 0.978 24 R CB 0.801 31.138 30.300 0.060 0.000 1.227 24 R HN 0.647 nan 8.270 nan 0.000 0.473 25 Y N 3.663 123.968 120.300 0.008 0.000 2.712 25 Y HA 0.052 4.601 4.550 -0.000 0.000 0.333 25 Y C -1.054 174.844 175.900 -0.004 0.000 1.225 25 Y CA -0.264 57.838 58.100 0.004 0.000 1.499 25 Y CB 0.614 39.074 38.460 -0.000 0.000 1.288 25 Y HN 0.290 nan 8.280 nan 0.000 0.575 26 P HA 0.159 nan 4.420 nan 0.000 0.250 26 P C -0.484 176.573 177.300 -0.405 0.000 1.808 26 P CA 0.163 62.639 63.100 -1.040 0.000 1.117 26 P CB 0.358 31.324 31.700 -1.224 0.000 1.602 27 M N 0.006 119.498 119.600 -0.180 0.000 2.502 27 M HA 0.213 4.692 4.480 -0.000 0.000 0.351 27 M C -0.055 176.255 176.300 0.017 0.000 1.118 27 M CA -0.495 54.768 55.300 -0.061 0.000 0.952 27 M CB 0.524 33.118 32.600 -0.009 0.000 1.424 27 M HN 0.008 nan 8.290 nan 0.000 0.529 28 L N 1.883 123.106 121.223 -0.001 0.000 2.287 28 L HA 0.380 4.720 4.340 -0.000 0.000 0.280 28 L C -0.151 176.695 176.870 -0.041 0.000 1.055 28 L CA 0.288 55.117 54.840 -0.019 0.000 0.863 28 L CB 0.195 42.270 42.059 0.025 0.000 1.245 28 L HN 0.228 nan 8.230 nan 0.000 0.432 29 L N 5.924 127.101 121.223 -0.078 0.000 2.978 29 L HA 0.365 4.704 4.340 -0.000 0.000 0.239 29 L C -0.723 176.126 176.870 -0.035 0.000 1.293 29 L CA -0.261 54.578 54.840 -0.003 0.000 1.085 29 L CB 0.026 42.131 42.059 0.077 0.000 1.432 29 L HN 0.333 nan 8.230 nan 0.000 0.512 30 V N -1.889 117.966 119.914 -0.099 0.000 2.567 30 V HA 0.250 4.370 4.120 -0.000 0.000 0.298 30 V C -0.237 175.777 176.094 -0.133 0.000 1.047 30 V CA -0.547 61.683 62.300 -0.118 0.000 0.880 30 V CB 1.941 33.602 31.823 -0.271 0.000 1.009 30 V HN 0.065 nan 8.190 nan 0.000 0.429 31 D N 2.475 122.777 120.400 -0.163 0.000 2.301 31 D HA 0.150 4.790 4.640 -0.000 0.000 0.206 31 D C 0.844 176.945 176.300 -0.331 0.000 0.979 31 D CA 0.744 54.611 54.000 -0.223 0.000 0.874 31 D CB 0.751 41.416 40.800 -0.227 0.000 0.968 31 D HN 0.516 nan 8.370 nan 0.000 0.510 32 R N 0.115 120.307 120.500 -0.513 0.000 2.604 32 R HA 0.297 4.637 4.340 -0.000 0.000 0.261 32 R C -1.836 174.222 176.300 -0.403 0.000 1.080 32 R CA -0.528 55.268 56.100 -0.507 0.000 0.917 32 R CB 1.469 31.346 30.300 -0.706 0.000 1.252 32 R HN -0.232 nan 8.270 nan 0.000 0.456 33 I N 4.067 124.441 120.570 -0.327 0.000 2.328 33 I HA 0.171 4.341 4.170 -0.000 0.000 0.287 33 I C 1.351 177.396 176.117 -0.119 0.000 1.012 33 I CA -0.308 60.848 61.300 -0.240 0.000 1.195 33 I CB 1.249 39.038 38.000 -0.350 0.000 1.350 33 I HN 0.863 nan 8.210 nan 0.000 0.464 34 T N 1.153 115.685 114.554 -0.037 0.000 3.060 34 T HA 0.213 4.563 4.350 -0.000 0.000 0.249 34 T C 0.481 175.194 174.700 0.022 0.000 1.079 34 T CA 0.094 62.194 62.100 -0.001 0.000 1.013 34 T CB 0.673 69.580 68.868 0.065 0.000 0.975 34 T HN 0.618 nan 8.240 nan 0.000 0.518 35 E N 0.070 120.290 120.200 0.033 0.000 2.354 35 E HA 0.496 4.846 4.350 -0.000 0.000 0.283 35 E C -2.273 174.367 176.600 0.067 0.000 0.938 35 E CA -0.820 55.614 56.400 0.056 0.000 0.777 35 E CB 2.016 31.748 29.700 0.053 0.000 1.222 35 E HN 0.097 nan 8.360 nan 0.000 0.423 36 L N 3.834 125.111 121.223 0.089 0.000 2.470 36 L HA 0.443 4.783 4.340 -0.000 0.000 0.268 36 L C -1.717 175.193 176.870 0.067 0.000 0.964 36 L CA -0.280 54.609 54.840 0.082 0.000 0.839 36 L CB 1.869 43.987 42.059 0.098 0.000 1.276 36 L HN 0.763 nan 8.230 nan 0.000 0.403 37 Q N 3.640 123.468 119.800 0.047 0.000 2.414 37 Q HA 0.485 4.825 4.340 -0.000 0.000 0.256 37 Q C -0.058 175.957 176.000 0.026 0.000 0.974 37 Q CA -0.569 55.258 55.803 0.041 0.000 0.723 37 Q CB 2.216 30.982 28.738 0.047 0.000 1.281 37 Q HN 0.788 nan 8.270 nan 0.000 0.470 38 A N 2.370 125.198 122.820 0.013 0.000 2.603 38 A HA -0.098 4.222 4.320 -0.000 0.000 0.235 38 A C 0.518 178.125 177.584 0.039 0.000 1.035 38 A CA 1.003 53.039 52.037 -0.001 0.000 0.755 38 A CB -0.295 18.704 19.000 -0.002 0.000 0.954 38 A HN 1.042 nan 8.150 nan 0.000 0.511 39 N N -0.106 118.636 118.700 0.069 0.000 2.809 39 N HA -0.282 4.457 4.740 -0.000 0.000 0.244 39 N C 0.711 176.282 175.510 0.101 0.000 1.018 39 N CA 2.295 55.437 53.050 0.154 0.000 0.917 39 N CB -0.927 37.648 38.487 0.147 0.000 1.130 39 N HN 0.848 nan 8.380 nan 0.000 0.591 40 Q N -0.645 119.195 119.800 0.068 0.000 2.243 40 Q HA 0.267 4.607 4.340 -0.000 0.000 0.167 40 Q C -0.099 175.936 176.000 0.058 0.000 0.619 40 Q CA 0.080 55.919 55.803 0.061 0.000 0.745 40 Q CB 0.647 29.417 28.738 0.052 0.000 1.071 40 Q HN 0.392 nan 8.270 nan 0.000 0.502 41 K N -0.020 120.412 120.400 0.054 0.000 2.480 41 K HA 0.720 5.040 4.320 -0.000 0.000 0.258 41 K C -1.329 175.304 176.600 0.055 0.000 0.990 41 K CA -0.743 55.580 56.287 0.060 0.000 0.857 41 K CB 2.468 35.013 32.500 0.075 0.000 1.384 41 K HN 0.291 nan 8.250 nan 0.000 0.446 42 I N 0.814 121.419 120.570 0.057 0.000 2.827 42 I HA 0.433 4.603 4.170 -0.000 0.000 0.298 42 I C -1.866 174.265 176.117 0.023 0.000 1.235 42 I CA -1.077 60.251 61.300 0.045 0.000 1.021 42 I CB 2.385 40.414 38.000 0.048 0.000 1.259 42 I HN 0.498 nan 8.210 nan 0.000 0.427 43 V N 6.645 126.555 119.914 -0.007 0.000 2.577 43 V HA 0.919 5.039 4.120 -0.000 0.000 0.303 43 V C -0.174 175.891 176.094 -0.049 0.000 1.042 43 V CA -0.139 62.105 62.300 -0.094 0.000 0.872 43 V CB 1.257 33.026 31.823 -0.090 0.000 0.998 43 V HN 0.909 nan 8.190 nan 0.000 0.423 44 A N 4.614 127.427 122.820 -0.012 0.000 2.552 44 A HA 1.079 5.398 4.320 -0.000 0.000 0.288 44 A C -1.585 176.137 177.584 0.230 0.000 1.193 44 A CA -0.588 51.484 52.037 0.058 0.000 0.713 44 A CB 2.230 21.212 19.000 -0.029 0.000 1.305 44 A HN 1.495 nan 8.150 nan 0.000 0.424 45 Y N -1.478 118.860 120.300 0.063 0.000 2.689 45 Y HA 0.824 5.374 4.550 -0.000 0.000 0.333 45 Y C -1.078 174.863 175.900 0.068 0.000 1.208 45 Y CA -1.068 57.005 58.100 -0.045 0.000 1.055 45 Y CB 1.438 39.810 38.460 -0.146 0.000 1.304 45 Y HN 0.661 nan 8.280 nan 0.000 0.455 46 K N 2.483 122.959 120.400 0.127 0.000 2.507 46 K HA 0.365 4.685 4.320 -0.000 0.000 0.251 46 K C -1.653 174.982 176.600 0.059 0.000 0.943 46 K CA -0.665 55.665 56.287 0.072 0.000 0.794 46 K CB 1.527 34.124 32.500 0.161 0.000 1.188 46 K HN 0.931 nan 8.250 nan 0.000 0.428 47 N N 2.837 121.590 118.700 0.088 0.000 2.530 47 N HA 0.229 4.969 4.740 -0.000 0.000 0.273 47 N C -0.486 174.997 175.510 -0.045 0.000 1.173 47 N CA -0.135 52.951 53.050 0.060 0.000 0.967 47 N CB 0.582 39.135 38.487 0.109 0.000 1.109 47 N HN 0.389 nan 8.380 nan 0.000 0.453 48 I N 0.759 121.290 120.570 -0.065 0.000 2.339 48 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 48 I C 0.765 176.922 176.117 0.066 0.000 0.994 48 I CA -0.191 61.072 61.300 -0.061 0.000 1.191 48 I CB 1.515 39.445 38.000 -0.117 0.000 1.343 48 I HN 0.282 nan 8.210 nan 0.000 0.458 49 T N 4.527 119.176 114.554 0.160 0.000 2.924 49 T HA 0.322 4.672 4.350 -0.000 0.000 0.291 49 T C 0.676 175.512 174.700 0.228 0.000 1.045 49 T CA -0.359 61.837 62.100 0.160 0.000 1.015 49 T CB 0.652 69.607 68.868 0.144 0.000 1.103 49 T HN 0.367 nan 8.240 nan 0.000 0.496 50 F N 2.868 122.824 119.950 0.010 0.000 2.293 50 F HA 0.173 4.700 4.527 -0.000 0.000 0.300 50 F C 1.615 177.528 175.800 0.188 0.000 1.086 50 F CA 0.902 58.877 58.000 -0.041 0.000 1.375 50 F CB -0.057 38.893 39.000 -0.083 0.000 1.045 50 F HN 0.559 nan 8.300 nan 0.000 0.516 51 N N 1.978 120.805 118.700 0.211 0.000 2.938 51 N HA -0.034 4.706 4.740 -0.000 0.000 0.286 51 N C -1.306 174.284 175.510 0.132 0.000 1.316 51 N CA 0.304 53.444 53.050 0.151 0.000 1.063 51 N CB -0.656 37.927 38.487 0.160 0.000 1.388 51 N HN 0.409 nan 8.380 nan 0.000 0.545 52 E N -1.021 119.260 120.200 0.135 0.000 2.246 52 E HA 0.056 4.406 4.350 -0.000 0.000 0.266 52 E C -0.207 176.393 176.600 0.000 0.000 0.880 52 E CA -0.621 55.845 56.400 0.110 0.000 0.762 52 E CB 1.522 31.293 29.700 0.118 0.000 1.180 52 E HN 0.091 nan 8.360 nan 0.000 0.416 53 D N 1.737 122.140 120.400 0.005 0.000 2.149 53 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 53 D C 1.656 177.882 176.300 -0.122 0.000 1.001 53 D CA 1.157 55.138 54.000 -0.032 0.000 0.849 53 D CB 0.149 40.957 40.800 0.013 0.000 0.939 53 D HN 0.292 nan 8.370 nan 0.000 0.449 54 V N -0.559 119.214 119.914 -0.236 0.000 2.660 54 V HA -0.229 3.891 4.120 -0.000 0.000 0.257 54 V C 1.685 177.548 176.094 -0.384 0.000 1.088 54 V CA 1.515 63.596 62.300 -0.365 0.000 1.106 54 V CB -0.622 30.883 31.823 -0.531 0.000 0.686 54 V HN 0.278 nan 8.190 nan 0.000 0.481 55 F N -0.165 119.697 119.950 -0.146 0.000 2.780 55 F HA 0.056 4.583 4.527 -0.000 0.000 0.299 55 F C 2.155 177.861 175.800 -0.157 0.000 1.146 55 F CA 0.517 58.411 58.000 -0.176 0.000 1.428 55 F CB -0.205 38.590 39.000 -0.343 0.000 1.115 55 F HN 0.232 nan 8.300 nan 0.000 0.583 56 N N 0.172 118.873 118.700 0.001 0.000 2.309 56 N HA -0.071 4.669 4.740 -0.000 0.000 0.182 56 N C 1.907 177.445 175.510 0.047 0.000 1.018 56 N CA 1.324 54.389 53.050 0.025 0.000 0.876 56 N CB -0.178 38.314 38.487 0.008 0.000 0.972 56 N HN 0.327 nan 8.380 nan 0.000 0.434 57 G N -1.895 106.911 108.800 0.010 0.000 3.528 57 G HA2 0.020 3.980 3.960 -0.000 0.000 0.266 57 G HA3 0.020 3.980 3.960 -0.000 0.000 0.266 57 G C -0.265 174.599 174.900 -0.060 0.000 1.004 57 G CA -0.144 44.962 45.100 0.010 0.000 0.853 57 G HN 0.303 nan 8.290 nan 0.000 0.501 58 H N -0.352 118.565 119.070 -0.254 0.000 2.490 58 H HA 0.566 5.122 4.556 -0.000 0.000 0.230 58 H C -1.347 173.765 175.328 -0.359 0.000 1.417 58 H CA -0.550 55.049 56.048 -0.747 0.000 1.449 58 H CB -0.080 29.249 29.762 -0.723 0.000 1.649 58 H HN 0.042 nan 8.280 nan 0.000 0.519 59 F N 1.218 121.240 119.950 0.120 0.000 2.640 59 F HA 0.482 5.009 4.527 -0.000 0.000 0.324 59 F C -2.207 173.646 175.800 0.089 0.000 1.077 59 F CA -2.858 55.154 58.000 0.021 0.000 0.965 59 F CB 1.217 40.167 39.000 -0.084 0.000 1.351 59 F HN 0.237 nan 8.300 nan 0.000 0.487 60 P HA 0.173 nan 4.420 nan 0.000 0.263 60 P C -0.410 176.998 177.300 0.181 0.000 1.195 60 P CA 0.859 64.077 63.100 0.197 0.000 0.762 60 P CB 0.297 32.083 31.700 0.144 0.000 0.799 61 N N 0.174 118.983 118.700 0.181 0.000 2.967 61 N HA -0.226 4.514 4.740 -0.000 0.000 0.218 61 N C 0.108 175.697 175.510 0.131 0.000 0.870 61 N CA 1.668 54.796 53.050 0.130 0.000 1.030 61 N CB -1.218 37.318 38.487 0.082 0.000 1.027 61 N HN 0.328 nan 8.380 nan 0.000 0.603 62 K N 0.376 120.888 120.400 0.187 0.000 2.842 62 K HA 0.306 4.626 4.320 -0.000 0.000 0.176 62 K C -2.901 173.862 176.600 0.272 0.000 1.080 62 K CA -1.961 54.440 56.287 0.190 0.000 0.954 62 K CB 0.954 33.551 32.500 0.161 0.000 1.203 62 K HN -0.022 nan 8.250 nan 0.000 0.611 63 P HA 0.071 nan 4.420 nan 0.000 0.264 63 P C -0.607 176.842 177.300 0.249 0.000 1.229 63 P CA 0.025 63.236 63.100 0.185 0.000 0.780 63 P CB 0.367 31.982 31.700 -0.142 0.000 0.808 64 I N 4.792 125.674 120.570 0.521 0.000 2.468 64 I HA 0.222 4.391 4.170 -0.000 0.000 0.285 64 I C 0.190 176.670 176.117 0.605 0.000 1.039 64 I CA -1.308 60.298 61.300 0.510 0.000 1.074 64 I CB 0.745 38.998 38.000 0.421 0.000 1.228 64 I HN 0.176 nan 8.210 nan 0.000 0.436 65 F N 8.659 128.862 119.950 0.421 0.000 2.590 65 F HA 0.207 4.734 4.527 -0.000 0.000 0.389 65 F C -1.674 174.041 175.800 -0.142 0.000 1.049 65 F CA -1.323 56.727 58.000 0.083 0.000 1.199 65 F CB 0.240 39.321 39.000 0.134 0.000 1.058 65 F HN 0.295 nan 8.300 nan 0.000 0.556 66 P HA -0.016 nan 4.420 nan 0.000 0.260 66 P C 0.741 177.685 177.300 -0.593 0.000 1.172 66 P CA 0.732 63.271 63.100 -0.935 0.000 0.760 66 P CB 0.566 31.615 31.700 -1.085 0.000 0.773 67 G N 3.171 111.646 108.800 -0.541 0.000 2.476 67 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 67 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 67 G C 1.349 176.087 174.900 -0.270 0.000 1.164 67 G CA 1.160 45.788 45.100 -0.787 0.000 0.768 67 G HN 0.496 nan 8.290 nan 0.000 0.560 68 V N -0.879 118.921 119.914 -0.191 0.000 2.720 68 V HA 0.012 4.132 4.120 -0.000 0.000 0.256 68 V C 2.587 178.675 176.094 -0.010 0.000 1.082 68 V CA 1.407 63.711 62.300 0.007 0.000 1.101 68 V CB -0.495 31.303 31.823 -0.042 0.000 0.693 68 V HN 0.348 nan 8.190 nan 0.000 0.479 69 L N -0.676 120.433 121.223 -0.190 0.000 2.313 69 L HA 0.093 4.432 4.340 -0.000 0.000 0.214 69 L C 2.527 179.464 176.870 0.111 0.000 1.119 69 L CA 1.090 55.821 54.840 -0.182 0.000 0.809 69 L CB -0.352 41.316 42.059 -0.652 0.000 0.933 69 L HN 0.279 nan 8.230 nan 0.000 0.449 70 I N -0.810 119.886 120.570 0.209 0.000 2.252 70 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 70 I C 2.447 178.785 176.117 0.367 0.000 1.102 70 I CA 0.864 62.423 61.300 0.431 0.000 1.385 70 I CB -0.216 38.057 38.000 0.456 0.000 1.064 70 I HN -0.001 nan 8.210 nan 0.000 0.414 71 V N 0.928 121.035 119.914 0.322 0.000 2.295 71 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 71 V C 2.550 178.772 176.094 0.212 0.000 1.049 71 V CA 2.253 64.722 62.300 0.281 0.000 1.024 71 V CB -0.661 31.343 31.823 0.302 0.000 0.648 71 V HN 0.436 nan 8.190 nan 0.000 0.447 72 E N 1.029 121.337 120.200 0.180 0.000 2.118 72 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 72 E C 2.175 178.711 176.600 -0.106 0.000 0.992 72 E CA 1.722 58.158 56.400 0.059 0.000 0.804 72 E CB -0.821 28.918 29.700 0.065 0.000 0.741 72 E HN 0.475 nan 8.360 nan 0.000 0.458 73 G N 0.287 109.052 108.800 -0.059 0.000 2.421 73 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 73 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 73 G C 1.625 176.086 174.900 -0.731 0.000 1.171 73 G CA 1.170 46.050 45.100 -0.367 0.000 0.775 73 G HN 0.282 nan 8.290 nan 0.000 0.543 74 M N 0.828 120.236 119.600 -0.320 0.000 2.117 74 M HA 0.027 4.507 4.480 -0.000 0.000 0.262 74 M C 3.026 179.209 176.300 -0.195 0.000 1.065 74 M CA 1.376 56.565 55.300 -0.185 0.000 1.114 74 M CB -0.206 32.455 32.600 0.102 0.000 1.361 74 M HN 0.298 nan 8.290 nan 0.000 0.408 75 A N 0.036 122.743 122.820 -0.187 0.000 1.933 75 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 75 A C 2.020 179.404 177.584 -0.333 0.000 1.175 75 A CA 1.541 53.400 52.037 -0.296 0.000 0.628 75 A CB -0.630 17.981 19.000 -0.649 0.000 0.814 75 A HN 0.580 nan 8.150 nan 0.000 0.444 76 Q N -0.460 119.110 119.800 -0.382 0.000 2.123 76 Q HA -0.084 4.256 4.340 -0.000 0.000 0.199 76 Q C 2.414 178.240 176.000 -0.289 0.000 0.966 76 Q CA 1.556 57.118 55.803 -0.400 0.000 0.845 76 Q CB -0.167 28.248 28.738 -0.538 0.000 0.907 76 Q HN 0.642 nan 8.270 nan 0.000 0.439 77 S N 0.552 116.052 115.700 -0.332 0.000 2.368 77 S HA -0.120 4.349 4.470 -0.000 0.000 0.225 77 S C 1.959 176.507 174.600 -0.087 0.000 1.030 77 S CA 1.129 59.197 58.200 -0.221 0.000 0.999 77 S CB -0.547 62.494 63.200 -0.266 0.000 0.844 77 S HN 0.624 nan 8.310 nan 0.000 0.459 78 G N 1.370 110.101 108.800 -0.114 0.000 2.418 78 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.217 78 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.217 78 G C 1.472 176.306 174.900 -0.111 0.000 1.158 78 G CA 0.931 45.984 45.100 -0.079 0.000 0.771 78 G HN 0.560 nan 8.290 nan 0.000 0.545 79 G N 0.325 109.052 108.800 -0.123 0.000 2.442 79 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.219 79 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.219 79 G C 1.599 176.458 174.900 -0.068 0.000 1.141 79 G CA 0.977 46.011 45.100 -0.110 0.000 0.763 79 G HN 0.369 nan 8.290 nan 0.000 0.554 80 F N 1.001 120.845 119.950 -0.178 0.000 2.051 80 F HA 0.036 4.563 4.527 -0.000 0.000 0.296 80 F C 2.414 178.122 175.800 -0.154 0.000 1.122 80 F CA 1.578 59.489 58.000 -0.147 0.000 1.201 80 F CB -0.443 38.453 39.000 -0.173 0.000 0.978 80 F HN 0.099 nan 8.300 nan 0.000 0.472 81 L N 0.176 121.399 121.223 0.001 0.000 1.997 81 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 81 L C 2.519 179.148 176.870 -0.403 0.000 1.074 81 L CA 1.824 56.577 54.840 -0.144 0.000 0.763 81 L CB -0.999 41.016 42.059 -0.074 0.000 0.890 81 L HN 0.335 nan 8.230 nan 0.000 0.434 82 A N 0.041 122.557 122.820 -0.506 0.000 1.848 82 A HA -0.364 3.956 4.320 -0.000 0.000 0.217 82 A C 2.104 179.197 177.584 -0.819 0.000 1.220 82 A CA 2.268 53.693 52.037 -1.020 0.000 0.645 82 A CB -1.518 17.007 19.000 -0.791 0.000 0.842 82 A HN 0.589 nan 8.150 nan 0.000 0.451 83 F N 1.518 121.171 119.950 -0.495 0.000 2.027 83 F HA -0.289 4.238 4.527 -0.000 0.000 0.297 83 F C 2.903 178.604 175.800 -0.166 0.000 1.129 83 F CA 3.385 61.274 58.000 -0.184 0.000 1.195 83 F CB -0.801 38.089 39.000 -0.184 0.000 0.960 83 F HN 0.387 nan 8.300 nan 0.000 0.485 84 T N -2.602 111.865 114.554 -0.145 0.000 2.946 84 T HA -0.163 4.187 4.350 -0.000 0.000 0.271 84 T C 2.035 176.583 174.700 -0.253 0.000 1.104 84 T CA 1.517 63.489 62.100 -0.213 0.000 1.114 84 T CB -0.767 67.802 68.868 -0.498 0.000 0.867 84 T HN 0.302 nan 8.240 nan 0.000 0.513 85 S N 0.813 116.306 115.700 -0.345 0.000 2.371 85 S HA 0.153 4.623 4.470 -0.000 0.000 0.224 85 S C 1.736 176.193 174.600 -0.239 0.000 1.029 85 S CA 0.662 58.706 58.200 -0.259 0.000 0.978 85 S CB -0.392 62.608 63.200 -0.333 0.000 0.833 85 S HN 0.323 nan 8.310 nan 0.000 0.466 86 L N 0.157 121.129 121.223 -0.419 0.000 2.023 86 L HA 0.091 4.431 4.340 -0.000 0.000 0.205 86 L C 1.537 177.960 176.870 -0.746 0.000 1.073 86 L CA 1.520 55.968 54.840 -0.653 0.000 0.745 86 L CB -0.300 41.018 42.059 -1.234 0.000 0.900 86 L HN 0.462 nan 8.230 nan 0.000 0.435 87 W N -0.598 120.399 121.300 -0.506 0.000 3.127 87 W HA 0.499 5.159 4.660 -0.000 0.000 0.344 87 W C 0.934 177.330 176.519 -0.205 0.000 1.151 87 W CA 0.451 57.557 57.345 -0.399 0.000 1.765 87 W CB -0.797 28.294 29.460 -0.615 0.000 1.085 87 W HN 0.243 nan 8.180 nan 0.000 0.596 88 G N 1.628 110.438 108.800 0.016 0.000 2.880 88 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.617 88 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.617 88 G C -0.736 174.293 174.900 0.215 0.000 1.493 88 G CA -0.732 44.428 45.100 0.099 0.000 0.916 88 G HN 0.080 nan 8.290 nan 0.000 0.553 89 F N 1.748 121.762 119.950 0.106 0.000 2.514 89 F HA 0.249 4.776 4.527 -0.000 0.000 0.319 89 F C 0.839 176.757 175.800 0.197 0.000 1.282 89 F CA 0.705 58.804 58.000 0.164 0.000 1.052 89 F CB 0.109 39.267 39.000 0.263 0.000 1.479 89 F HN 0.396 nan 8.300 nan 0.000 0.659 90 D N 6.598 127.014 120.400 0.027 0.000 2.458 90 D HA 0.232 4.872 4.640 -0.000 0.000 0.258 90 D C -1.892 174.315 176.300 -0.156 0.000 1.134 90 D CA -2.031 51.980 54.000 0.018 0.000 0.915 90 D CB 1.413 42.308 40.800 0.158 0.000 1.028 90 D HN 0.174 nan 8.370 nan 0.000 0.508 91 P HA -0.187 nan 4.420 nan 0.000 0.216 91 P C 1.201 178.374 177.300 -0.213 0.000 1.153 91 P CA 1.320 64.233 63.100 -0.312 0.000 0.858 91 P CB 0.318 31.884 31.700 -0.224 0.000 0.789 92 E N -0.332 119.790 120.200 -0.129 0.000 2.072 92 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 92 E C 1.874 178.397 176.600 -0.128 0.000 0.982 92 E CA 0.987 57.323 56.400 -0.106 0.000 0.803 92 E CB -1.111 28.554 29.700 -0.059 0.000 0.755 92 E HN 0.169 nan 8.360 nan 0.000 0.453 93 I N 1.206 121.701 120.570 -0.124 0.000 2.614 93 I HA -0.125 4.045 4.170 -0.000 0.000 0.258 93 I C 2.420 178.403 176.117 -0.223 0.000 1.189 93 I CA 0.762 61.950 61.300 -0.186 0.000 1.462 93 I CB -0.132 37.703 38.000 -0.275 0.000 1.092 93 I HN 0.286 nan 8.210 nan 0.000 0.442 94 A N 0.241 122.904 122.820 -0.262 0.000 1.935 94 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 94 A C 2.131 179.489 177.584 -0.378 0.000 1.178 94 A CA 0.705 52.398 52.037 -0.573 0.000 0.640 94 A CB -0.153 18.191 19.000 -1.093 0.000 0.825 94 A HN 0.081 nan 8.150 nan 0.000 0.447 95 K N 0.507 120.745 120.400 -0.271 0.000 2.520 95 K HA -0.128 4.192 4.320 -0.000 0.000 0.197 95 K C 1.978 178.485 176.600 -0.156 0.000 1.044 95 K CA 1.661 57.834 56.287 -0.191 0.000 0.938 95 K CB -0.594 31.821 32.500 -0.141 0.000 0.767 95 K HN 0.796 nan 8.250 nan 0.000 0.481 96 T N -2.139 112.317 114.554 -0.164 0.000 2.818 96 T HA 0.021 4.371 4.350 -0.000 0.000 0.246 96 T C 1.018 175.648 174.700 -0.117 0.000 1.036 96 T CA 0.083 62.108 62.100 -0.124 0.000 1.160 96 T CB 0.152 68.948 68.868 -0.119 0.000 0.869 96 T HN 0.034 nan 8.240 nan 0.000 0.419 97 K N 0.626 120.944 120.400 -0.136 0.000 2.143 97 K HA 0.581 4.901 4.320 -0.000 0.000 0.239 97 K C -0.166 176.374 176.600 -0.100 0.000 1.048 97 K CA -0.097 56.133 56.287 -0.094 0.000 0.867 97 K CB 0.309 32.771 32.500 -0.064 0.000 1.088 97 K HN 0.385 nan 8.250 nan 0.000 0.510 98 I N -0.967 119.572 120.570 -0.052 0.000 3.434 98 I HA 0.253 4.423 4.170 -0.000 0.000 0.317 98 I C -1.284 174.834 176.117 0.002 0.000 1.230 98 I CA -1.318 59.947 61.300 -0.057 0.000 0.918 98 I CB 2.214 40.172 38.000 -0.069 0.000 1.337 98 I HN 0.333 nan 8.210 nan 0.000 0.482 99 V N -0.412 119.506 119.914 0.007 0.000 2.709 99 V HA 0.919 5.039 4.120 -0.000 0.000 0.308 99 V C -0.408 175.709 176.094 0.037 0.000 1.062 99 V CA -0.669 61.654 62.300 0.038 0.000 0.901 99 V CB 1.434 33.270 31.823 0.022 0.000 1.003 99 V HN 0.784 nan 8.190 nan 0.000 0.425 100 A N 4.068 126.934 122.820 0.077 0.000 2.301 100 A HA 0.787 5.107 4.320 -0.000 0.000 0.312 100 A C -0.766 176.927 177.584 0.181 0.000 1.182 100 A CA -0.389 51.715 52.037 0.112 0.000 0.826 100 A CB 0.703 19.769 19.000 0.110 0.000 1.134 100 A HN 0.861 nan 8.150 nan 0.000 0.501 101 F N 3.397 123.376 119.950 0.048 0.000 2.404 101 F HA 0.331 4.858 4.527 -0.000 0.000 0.359 101 F C 0.975 176.800 175.800 0.042 0.000 1.134 101 F CA -0.912 57.116 58.000 0.047 0.000 1.160 101 F CB 0.814 39.837 39.000 0.038 0.000 1.186 101 F HN 0.677 nan 8.300 nan 0.000 0.526 102 M N 1.898 121.684 119.600 0.310 0.000 2.557 102 M HA 0.065 4.544 4.480 -0.000 0.000 0.262 102 M C 0.432 176.761 176.300 0.049 0.000 1.168 102 M CA 0.824 56.209 55.300 0.141 0.000 1.194 102 M CB 0.227 32.906 32.600 0.132 0.000 1.311 102 M HN 0.533 nan 8.290 nan 0.000 0.489 103 T N -1.166 113.417 114.554 0.049 0.000 2.889 103 T HA 0.664 5.014 4.350 -0.000 0.000 0.315 103 T C -1.038 173.630 174.700 -0.053 0.000 1.291 103 T CA -0.879 61.201 62.100 -0.033 0.000 1.028 103 T CB 2.088 70.962 68.868 0.010 0.000 1.235 103 T HN 0.083 nan 8.240 nan 0.000 0.491 104 I N 1.650 122.153 120.570 -0.112 0.000 2.545 104 I HA 0.577 4.747 4.170 -0.000 0.000 0.292 104 I C -0.993 175.100 176.117 -0.039 0.000 1.040 104 I CA -0.772 60.479 61.300 -0.081 0.000 1.068 104 I CB 2.137 40.026 38.000 -0.185 0.000 1.251 104 I HN 0.697 nan 8.210 nan 0.000 0.424 105 D N 5.630 126.025 120.400 -0.008 0.000 2.661 105 D HA 0.246 4.886 4.640 -0.000 0.000 0.228 105 D C -0.765 175.524 176.300 -0.019 0.000 1.210 105 D CA -0.483 53.509 54.000 -0.012 0.000 0.826 105 D CB 2.258 43.059 40.800 0.001 0.000 1.542 105 D HN 0.379 nan 8.370 nan 0.000 0.447 106 K N -0.525 119.859 120.400 -0.027 0.000 3.071 106 K HA -0.153 4.167 4.320 -0.000 0.000 0.262 106 K C 0.091 176.646 176.600 -0.075 0.000 0.977 106 K CA 0.299 56.563 56.287 -0.038 0.000 0.721 106 K CB -2.514 29.974 32.500 -0.019 0.000 1.293 106 K HN 0.389 nan 8.250 nan 0.000 0.475 107 V N -1.504 118.340 119.914 -0.115 0.000 2.509 107 V HA 0.624 4.744 4.120 -0.000 0.000 0.284 107 V C 0.234 176.125 176.094 -0.339 0.000 1.047 107 V CA -0.404 61.752 62.300 -0.241 0.000 0.952 107 V CB 1.747 33.410 31.823 -0.267 0.000 0.988 107 V HN 0.396 nan 8.190 nan 0.000 0.469 108 K N 4.876 125.010 120.400 -0.444 0.000 2.501 108 K HA 0.548 4.868 4.320 -0.000 0.000 0.252 108 K C -1.971 174.372 176.600 -0.429 0.000 0.934 108 K CA -0.648 55.434 56.287 -0.342 0.000 0.797 108 K CB 1.957 34.379 32.500 -0.130 0.000 1.270 108 K HN 0.719 nan 8.250 nan 0.000 0.431 109 F N 3.746 123.735 119.950 0.064 0.000 2.426 109 F HA 0.458 4.985 4.527 -0.000 0.000 0.348 109 F C 1.256 177.096 175.800 0.067 0.000 1.124 109 F CA -0.697 57.348 58.000 0.074 0.000 1.008 109 F CB 1.698 40.749 39.000 0.085 0.000 1.139 109 F HN 0.482 nan 8.300 nan 0.000 0.452 110 R N 2.392 123.021 120.500 0.214 0.000 2.142 110 R HA 0.393 4.733 4.340 -0.000 0.000 0.204 110 R C -0.149 176.233 176.300 0.137 0.000 1.059 110 R CA 0.521 56.706 56.100 0.141 0.000 1.055 110 R CB 0.511 30.867 30.300 0.092 0.000 0.976 110 R HN 0.452 nan 8.270 nan 0.000 0.483 111 I N 2.900 123.560 120.570 0.149 0.000 2.545 111 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 111 I C -2.385 173.817 176.117 0.141 0.000 1.040 111 I CA -2.779 58.594 61.300 0.123 0.000 1.068 111 I CB 2.332 40.387 38.000 0.092 0.000 1.251 111 I HN -0.127 nan 8.210 nan 0.000 0.424 112 P HA 0.121 nan 4.420 nan 0.000 0.271 112 P C -0.634 176.751 177.300 0.142 0.000 1.216 112 P CA -0.099 63.083 63.100 0.137 0.000 0.771 112 P CB 1.199 32.977 31.700 0.130 0.000 0.864 113 V N 3.610 123.631 119.914 0.179 0.000 2.481 113 V HA 0.514 4.634 4.120 -0.000 0.000 0.286 113 V C 1.004 177.233 176.094 0.226 0.000 1.042 113 V CA 0.053 62.465 62.300 0.187 0.000 0.928 113 V CB 1.114 33.082 31.823 0.241 0.000 0.986 113 V HN 0.904 nan 8.190 nan 0.000 0.462 114 T N 2.843 117.485 114.554 0.148 0.000 2.812 114 T HA 0.592 4.941 4.350 -0.000 0.000 0.294 114 T C -3.198 171.518 174.700 0.027 0.000 1.159 114 T CA -2.413 59.751 62.100 0.106 0.000 1.008 114 T CB 2.103 71.004 68.868 0.055 0.000 1.289 114 T HN 0.330 nan 8.240 nan 0.000 0.514 115 P HA 0.353 nan 4.420 nan 0.000 0.263 115 P C 0.966 178.255 177.300 -0.018 0.000 1.195 115 P CA 1.542 64.600 63.100 -0.069 0.000 0.762 115 P CB 0.208 31.841 31.700 -0.113 0.000 0.799 116 G N 1.894 110.693 108.800 -0.001 0.000 2.192 116 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.193 116 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.193 116 G C -0.278 174.615 174.900 -0.012 0.000 0.999 116 G CA -0.485 44.612 45.100 -0.004 0.000 0.659 116 G HN 0.478 nan 8.290 nan 0.000 0.503 117 D N -0.045 120.345 120.400 -0.016 0.000 2.193 117 D HA 0.503 5.143 4.640 -0.000 0.000 0.249 117 D C 0.412 176.678 176.300 -0.055 0.000 1.034 117 D CA -0.425 53.556 54.000 -0.032 0.000 0.902 117 D CB 1.365 42.154 40.800 -0.020 0.000 1.182 117 D HN 0.286 nan 8.370 nan 0.000 0.436 118 R N 2.283 122.736 120.500 -0.078 0.000 2.369 118 R HA 0.198 4.538 4.340 -0.000 0.000 0.310 118 R C -0.643 175.577 176.300 -0.134 0.000 1.141 118 R CA -0.753 55.281 56.100 -0.109 0.000 1.116 118 R CB -0.124 30.049 30.300 -0.210 0.000 1.135 118 R HN 0.163 nan 8.270 nan 0.000 0.529 119 L N 4.243 125.369 121.223 -0.161 0.000 2.536 119 L HA 0.095 4.435 4.340 -0.000 0.000 0.282 119 L C -0.176 176.392 176.870 -0.503 0.000 1.147 119 L CA 0.685 55.350 54.840 -0.292 0.000 0.936 119 L CB 0.271 42.129 42.059 -0.335 0.000 1.279 119 L HN 0.567 nan 8.230 nan 0.000 0.461 120 E N 4.462 124.461 120.200 -0.334 0.000 2.130 120 E HA 0.159 4.509 4.350 -0.000 0.000 0.284 120 E C -1.350 175.058 176.600 -0.320 0.000 1.018 120 E CA -0.566 55.662 56.400 -0.287 0.000 0.817 120 E CB 0.406 30.051 29.700 -0.092 0.000 1.078 120 E HN 0.554 nan 8.360 nan 0.000 0.396 121 Y N 3.498 123.744 120.300 -0.090 0.000 2.327 121 Y HA 0.232 4.782 4.550 -0.000 0.000 0.336 121 Y C 0.165 175.909 175.900 -0.260 0.000 1.035 121 Y CA -0.656 57.395 58.100 -0.081 0.000 1.165 121 Y CB 0.889 39.322 38.460 -0.046 0.000 1.181 121 Y HN 0.434 nan 8.280 nan 0.000 0.494 122 H N 5.572 124.746 119.070 0.173 0.000 2.685 122 H HA 0.479 5.035 4.556 -0.000 0.000 0.307 122 H C -1.020 174.368 175.328 0.100 0.000 1.017 122 H CA -0.477 55.638 56.048 0.111 0.000 1.237 122 H CB 1.226 31.032 29.762 0.073 0.000 1.409 122 H HN 0.609 nan 8.280 nan 0.000 0.488 123 L N 2.585 123.900 121.223 0.154 0.000 2.333 123 L HA 0.427 4.767 4.340 -0.000 0.000 0.263 123 L C -0.098 176.830 176.870 0.096 0.000 1.014 123 L CA -0.767 54.141 54.840 0.115 0.000 0.820 123 L CB 2.580 44.686 42.059 0.078 0.000 1.352 123 L HN 0.629 nan 8.230 nan 0.000 0.421 124 E N 0.181 120.432 120.200 0.086 0.000 2.383 124 E HA 0.620 4.970 4.350 -0.000 0.000 0.275 124 E C -1.607 175.041 176.600 0.080 0.000 0.918 124 E CA -0.975 55.471 56.400 0.077 0.000 0.764 124 E CB 2.225 31.970 29.700 0.073 0.000 1.252 124 E HN 0.154 nan 8.360 nan 0.000 0.449 125 V N 2.690 122.654 119.914 0.083 0.000 2.732 125 V HA 0.108 4.228 4.120 -0.000 0.000 0.297 125 V C 0.794 176.934 176.094 0.078 0.000 1.060 125 V CA -0.113 62.248 62.300 0.101 0.000 1.038 125 V CB 0.924 32.814 31.823 0.112 0.000 1.003 125 V HN 0.713 nan 8.190 nan 0.000 0.481 126 L N 2.519 123.790 121.223 0.079 0.000 2.717 126 L HA 0.433 4.772 4.340 -0.000 0.000 0.239 126 L C 0.503 177.409 176.870 0.060 0.000 1.086 126 L CA 0.221 55.099 54.840 0.062 0.000 0.897 126 L CB 0.313 42.407 42.059 0.059 0.000 1.214 126 L HN 0.708 nan 8.230 nan 0.000 0.508 127 K N 0.772 121.217 120.400 0.075 0.000 2.870 127 K HA 0.270 4.589 4.320 -0.000 0.000 0.290 127 K C -2.045 174.611 176.600 0.093 0.000 1.070 127 K CA -0.370 55.966 56.287 0.083 0.000 0.843 127 K CB 1.380 33.898 32.500 0.030 0.000 1.475 127 K HN 0.251 nan 8.250 nan 0.000 0.359 128 H N -1.064 117.832 119.070 -0.290 0.000 2.969 128 H HA 0.353 4.909 4.556 -0.000 0.000 0.304 128 H C -0.376 174.711 175.328 -0.402 0.000 1.400 128 H CA -0.480 55.284 56.048 -0.473 0.000 1.182 128 H CB 1.170 30.238 29.762 -1.156 0.000 1.865 128 H HN 0.688 nan 8.280 nan 0.000 0.512 129 K N 0.284 120.458 120.400 -0.376 0.000 2.367 129 K HA 0.588 4.908 4.320 -0.000 0.000 0.195 129 K C 0.995 177.379 176.600 -0.361 0.000 1.060 129 K CA 0.500 56.591 56.287 -0.327 0.000 1.022 129 K CB 1.359 33.762 32.500 -0.163 0.000 0.894 129 K HN 0.803 nan 8.250 nan 0.000 0.540 130 G N 2.113 110.684 108.800 -0.382 0.000 3.154 130 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.114 130 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.114 130 G C 0.668 175.600 174.900 0.054 0.000 2.421 130 G CA 0.036 45.002 45.100 -0.223 0.000 1.271 130 G HN 0.209 nan 8.290 nan 0.000 0.371 131 M N 1.212 120.878 119.600 0.110 0.000 2.571 131 M HA 0.645 5.125 4.480 -0.000 0.000 0.235 131 M C 0.288 176.778 176.300 0.316 0.000 1.216 131 M CA 0.121 55.583 55.300 0.270 0.000 0.979 131 M CB 0.687 33.403 32.600 0.194 0.000 1.616 131 M HN 0.476 nan 8.290 nan 0.000 0.469 132 I N -0.467 120.271 120.570 0.280 0.000 2.649 132 I HA 0.539 4.708 4.170 -0.000 0.000 0.289 132 I C -2.654 173.601 176.117 0.229 0.000 1.222 132 I CA -0.235 61.240 61.300 0.292 0.000 1.046 132 I CB 1.315 39.397 38.000 0.137 0.000 1.272 132 I HN 0.305 nan 8.210 nan 0.000 0.425 133 W N 5.461 126.811 121.300 0.083 0.000 2.820 133 W HA 0.657 5.317 4.660 -0.000 0.000 0.350 133 W C -0.361 176.192 176.519 0.058 0.000 1.116 133 W CA -0.430 56.955 57.345 0.066 0.000 1.146 133 W CB 0.881 30.330 29.460 -0.018 0.000 1.433 133 W HN 0.457 nan 8.180 nan 0.000 0.561 134 Q N 2.370 122.325 119.800 0.259 0.000 2.294 134 Q HA 0.509 4.849 4.340 -0.000 0.000 0.264 134 Q C -1.291 174.801 176.000 0.152 0.000 0.992 134 Q CA -0.378 55.527 55.803 0.170 0.000 0.747 134 Q CB 1.733 30.537 28.738 0.110 0.000 1.262 134 Q HN 0.550 nan 8.270 nan 0.000 0.452 135 V N 0.291 120.290 119.914 0.141 0.000 3.103 135 V HA 1.090 5.210 4.120 -0.000 0.000 0.318 135 V C 0.052 176.203 176.094 0.096 0.000 1.114 135 V CA -0.555 61.812 62.300 0.112 0.000 1.020 135 V CB 1.931 33.812 31.823 0.097 0.000 1.085 135 V HN 0.710 nan 8.190 nan 0.000 0.446 136 G N -1.567 107.284 108.800 0.085 0.000 2.698 136 G HA2 0.876 4.836 3.960 -0.000 0.000 0.293 136 G HA3 0.876 4.836 3.960 -0.000 0.000 0.293 136 G C -0.544 174.406 174.900 0.084 0.000 1.437 136 G CA 0.077 45.224 45.100 0.078 0.000 0.852 136 G HN 1.697 nan 8.290 nan 0.000 0.499 137 G N -1.132 107.720 108.800 0.085 0.000 2.356 137 G HA2 0.798 4.758 3.960 -0.000 0.000 0.281 137 G HA3 0.798 4.758 3.960 -0.000 0.000 0.281 137 G C -0.484 174.481 174.900 0.108 0.000 1.246 137 G CA 0.969 46.133 45.100 0.106 0.000 0.889 137 G HN 1.796 nan 8.290 nan 0.000 0.486 138 T N -2.462 112.182 114.554 0.150 0.000 2.865 138 T HA 0.892 5.242 4.350 -0.000 0.000 0.294 138 T C -0.315 174.514 174.700 0.214 0.000 1.119 138 T CA 0.143 62.329 62.100 0.143 0.000 1.007 138 T CB 1.712 70.635 68.868 0.092 0.000 1.225 138 T HN 2.138 nan 8.240 nan 0.000 0.515 139 A N 0.697 123.629 122.820 0.186 0.000 2.350 139 A HA 0.801 5.121 4.320 -0.000 0.000 0.324 139 A C -0.667 176.995 177.584 0.129 0.000 1.118 139 A CA -0.804 51.333 52.037 0.167 0.000 0.783 139 A CB 1.299 20.409 19.000 0.182 0.000 1.236 139 A HN 0.822 nan 8.150 nan 0.000 0.457 140 Q N 0.186 120.044 119.800 0.096 0.000 2.345 140 Q HA 0.624 4.964 4.340 -0.000 0.000 0.275 140 Q C -1.644 174.364 176.000 0.014 0.000 1.063 140 Q CA -0.784 55.065 55.803 0.077 0.000 0.819 140 Q CB 2.940 31.754 28.738 0.126 0.000 1.356 140 Q HN 0.503 nan 8.270 nan 0.000 0.418 141 V N 1.812 121.732 119.914 0.010 0.000 2.577 141 V HA 0.210 4.330 4.120 -0.000 0.000 0.303 141 V C -0.376 175.712 176.094 -0.010 0.000 1.042 141 V CA -0.538 61.754 62.300 -0.014 0.000 0.872 141 V CB 1.738 33.559 31.823 -0.003 0.000 0.998 141 V HN 0.940 nan 8.190 nan 0.000 0.423 142 D N 4.092 124.476 120.400 -0.027 0.000 2.689 142 D HA -0.177 4.463 4.640 -0.000 0.000 0.237 142 D C 1.346 177.637 176.300 -0.015 0.000 1.148 142 D CA 1.866 55.852 54.000 -0.024 0.000 0.656 142 D CB -1.022 39.768 40.800 -0.017 0.000 1.050 142 D HN 1.601 nan 8.370 nan 0.000 0.426 143 G N 0.217 109.010 108.800 -0.012 0.000 2.200 143 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.267 143 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.267 143 G C 0.251 175.138 174.900 -0.022 0.000 0.993 143 G CA 1.070 46.159 45.100 -0.018 0.000 0.701 143 G HN 0.614 nan 8.290 nan 0.000 0.524 144 K N 0.137 120.533 120.400 -0.007 0.000 2.307 144 K HA 0.528 4.848 4.320 -0.000 0.000 0.263 144 K C 0.262 176.870 176.600 0.014 0.000 0.973 144 K CA -1.056 55.231 56.287 0.000 0.000 0.846 144 K CB 2.832 35.337 32.500 0.009 0.000 1.100 144 K HN -0.019 nan 8.250 nan 0.000 0.438 145 V N 4.060 123.980 119.914 0.010 0.000 2.479 145 V HA -0.105 4.015 4.120 -0.000 0.000 0.284 145 V C 1.175 177.303 176.094 0.056 0.000 0.981 145 V CA 0.586 62.903 62.300 0.029 0.000 1.139 145 V CB 0.327 32.160 31.823 0.017 0.000 0.947 145 V HN 0.697 nan 8.190 nan 0.000 0.468 146 V N 4.656 124.619 119.914 0.081 0.000 3.125 146 V HA 0.411 4.531 4.120 -0.000 0.000 0.249 146 V C 0.832 177.026 176.094 0.166 0.000 1.113 146 V CA 1.375 63.746 62.300 0.118 0.000 1.106 146 V CB 0.524 32.417 31.823 0.118 0.000 0.768 146 V HN 0.959 nan 8.190 nan 0.000 0.468 147 A N -0.677 122.229 122.820 0.144 0.000 2.610 147 A HA 0.755 5.075 4.320 -0.000 0.000 0.291 147 A C -1.187 176.423 177.584 0.045 0.000 1.086 147 A CA -0.599 51.512 52.037 0.123 0.000 0.677 147 A CB 1.542 20.699 19.000 0.261 0.000 1.278 147 A HN 0.205 nan 8.150 nan 0.000 0.414 148 E N -0.669 119.495 120.200 -0.060 0.000 2.312 148 E HA 0.755 5.105 4.350 -0.000 0.000 0.267 148 E C -0.682 175.870 176.600 -0.079 0.000 0.894 148 E CA -0.690 55.685 56.400 -0.043 0.000 0.773 148 E CB 2.489 32.158 29.700 -0.051 0.000 1.241 148 E HN 1.373 nan 8.360 nan 0.000 0.432 149 A N 2.133 124.947 122.820 -0.011 0.000 2.590 149 A HA 0.507 4.827 4.320 -0.000 0.000 0.294 149 A C -1.628 175.981 177.584 0.041 0.000 1.046 149 A CA -0.759 51.279 52.037 0.002 0.000 0.684 149 A CB 1.563 20.586 19.000 0.037 0.000 1.279 149 A HN 0.538 nan 8.150 nan 0.000 0.415 150 E N -0.037 120.191 120.200 0.045 0.000 2.292 150 E HA 0.636 4.986 4.350 -0.000 0.000 0.272 150 E C -1.535 175.119 176.600 0.090 0.000 0.881 150 E CA -0.694 55.745 56.400 0.064 0.000 0.754 150 E CB 2.571 32.298 29.700 0.045 0.000 1.201 150 E HN 0.944 nan 8.360 nan 0.000 0.425 151 L N -1.036 120.262 121.223 0.124 0.000 2.671 151 L HA 0.659 4.999 4.340 -0.000 0.000 0.259 151 L C -1.396 175.582 176.870 0.180 0.000 1.021 151 L CA -0.916 54.029 54.840 0.176 0.000 0.871 151 L CB 1.670 43.919 42.059 0.317 0.000 1.472 151 L HN 0.290 nan 8.230 nan 0.000 0.410 152 K N 0.539 121.062 120.400 0.205 0.000 2.371 152 K HA 0.948 5.268 4.320 -0.000 0.000 0.251 152 K C -1.415 175.325 176.600 0.234 0.000 0.934 152 K CA -0.502 55.901 56.287 0.193 0.000 0.798 152 K CB 2.280 34.865 32.500 0.142 0.000 1.204 152 K HN 1.063 nan 8.250 nan 0.000 0.427 153 A N 2.732 125.684 122.820 0.220 0.000 2.532 153 A HA 0.763 5.083 4.320 -0.000 0.000 0.290 153 A C -1.471 176.246 177.584 0.221 0.000 1.143 153 A CA -0.744 51.412 52.037 0.199 0.000 0.728 153 A CB 1.749 20.820 19.000 0.117 0.000 1.317 153 A HN 0.727 nan 8.150 nan 0.000 0.414 154 M N -0.220 119.493 119.600 0.187 0.000 2.821 154 M HA 0.578 5.058 4.480 -0.000 0.000 0.294 154 M C -0.527 175.893 176.300 0.200 0.000 1.195 154 M CA -0.553 54.868 55.300 0.202 0.000 0.784 154 M CB 1.629 34.319 32.600 0.151 0.000 1.755 154 M HN 0.613 nan 8.290 nan 0.000 0.477 155 I N 2.328 123.027 120.570 0.215 0.000 2.571 155 I HA 0.336 4.505 4.170 -0.000 0.000 0.282 155 I C -0.235 175.971 176.117 0.148 0.000 1.085 155 I CA -0.412 61.026 61.300 0.229 0.000 1.677 155 I CB -0.812 37.365 38.000 0.296 0.000 1.460 155 I HN 0.768 nan 8.210 nan 0.000 0.693 156 A N 4.019 126.902 122.820 0.105 0.000 2.583 156 A HA 0.101 4.421 4.320 -0.000 0.000 0.231 156 A C 0.299 177.903 177.584 0.033 0.000 1.065 156 A CA 0.594 52.666 52.037 0.058 0.000 0.760 156 A CB 0.303 19.323 19.000 0.032 0.000 1.001 156 A HN 0.668 nan 8.150 nan 0.000 0.509 157 E N 0.000 120.208 120.200 0.014 0.000 2.725 157 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 157 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 157 E CB 0.000 29.704 29.700 0.007 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440