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 3m56_1_A DATA FIRST_RESID 116 DATA SEQUENCE HGVCWIYYPD GGSLVGEVNE DGEMTGEKIA YVYPDERTAL YGKFIDGEMI DATA SEQUENCE EGKLATLMST EEGRPHFELM PGNSVYHFDK STSSCISTNA LLPDPYESER DATA SEQUENCE VYVAESLISS AGEGLFSKVA VGPNTVMSFY NGVRITHQEV DSRDWALNGN DATA SEQUENCE TLSLDEETVI DVPEPYNHVS KYCASLGHKA NHSFTPNCIF DMFVHPRFGP DATA SEQUENCE IKCIRTLRAV EADEELTVAY GYDHSPXXXX XPEAPEWYQV ELKAFQATQ 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 116 H HA 0.000 nan 4.556 nan 0.000 0.296 116 H C 0.000 175.333 175.328 0.008 0.000 0.993 116 H CA 0.000 56.050 56.048 0.004 0.000 1.023 116 H CB 0.000 29.767 29.762 0.008 0.000 1.292 117 G N -0.434 108.371 108.800 0.008 0.000 2.705 117 G HA2 0.615 4.574 3.960 -0.002 0.000 0.299 117 G HA3 0.615 4.574 3.960 -0.002 0.000 0.299 117 G C -0.462 174.440 174.900 0.004 0.000 1.315 117 G CA 0.020 45.131 45.100 0.018 0.000 1.045 117 G HN 1.139 nan 8.290 nan 0.000 0.517 118 V N -1.600 118.326 119.914 0.019 0.000 2.823 118 V HA 0.675 4.794 4.120 -0.002 0.000 0.312 118 V C -0.731 175.367 176.094 0.006 0.000 1.072 118 V CA -0.920 61.361 62.300 -0.031 0.000 0.937 118 V CB 1.369 33.167 31.823 -0.042 0.000 1.013 118 V HN 0.998 nan 8.190 nan 0.000 0.430 119 C N 6.423 125.678 119.300 -0.075 0.000 2.456 119 C HA 0.862 5.321 4.460 -0.002 0.000 0.325 119 C C -1.325 173.602 174.990 -0.105 0.000 1.217 119 C CA -0.582 58.432 59.018 -0.007 0.000 1.687 119 C CB 0.810 28.524 27.740 -0.043 0.000 2.270 119 C HN 0.925 nan 8.230 nan 0.000 0.499 120 W N 5.205 126.460 121.300 -0.074 0.000 2.587 120 W HA 0.717 5.377 4.660 -0.001 0.000 0.324 120 W C -0.412 176.011 176.519 -0.160 0.000 1.040 120 W CA -0.705 56.551 57.345 -0.150 0.000 1.222 120 W CB 1.034 30.452 29.460 -0.069 0.000 1.381 120 W HN 0.448 nan 8.180 nan 0.000 0.483 121 I N 3.959 124.463 120.570 -0.110 0.000 2.411 121 I HA 0.234 4.402 4.170 -0.002 0.000 0.284 121 I C -1.000 174.926 176.117 -0.318 0.000 1.012 121 I CA -1.088 60.123 61.300 -0.148 0.000 1.119 121 I CB 0.871 38.741 38.000 -0.217 0.000 1.261 121 I HN 0.267 nan 8.210 nan 0.000 0.448 122 Y N 5.105 125.323 120.300 -0.137 0.000 2.310 122 Y HA 0.377 4.926 4.550 -0.002 0.000 0.326 122 Y C 0.017 175.794 175.900 -0.204 0.000 1.151 122 Y CA -0.048 57.971 58.100 -0.135 0.000 1.195 122 Y CB 0.938 39.379 38.460 -0.032 0.000 1.210 122 Y HN 0.353 nan 8.280 nan 0.000 0.483 123 Y N 3.532 123.890 120.300 0.096 0.000 2.298 123 Y HA 0.151 4.700 4.550 -0.003 0.000 0.329 123 Y C -1.181 174.754 175.900 0.058 0.000 1.293 123 Y CA -1.854 56.263 58.100 0.029 0.000 1.388 123 Y CB 0.220 38.632 38.460 -0.080 0.000 1.309 123 Y HN 0.516 nan 8.280 nan 0.000 0.544 124 P HA -0.163 nan 4.420 nan 0.000 0.219 124 P C 0.374 177.752 177.300 0.130 0.000 1.146 124 P CA 1.743 64.925 63.100 0.137 0.000 0.808 124 P CB 0.022 31.788 31.700 0.110 0.000 0.779 125 D N -2.466 117.998 120.400 0.106 0.000 2.363 125 D HA 0.075 4.713 4.640 -0.002 0.000 0.220 125 D C 1.469 177.882 176.300 0.188 0.000 0.994 125 D CA 0.922 54.995 54.000 0.121 0.000 0.890 125 D CB -0.740 40.042 40.800 -0.031 0.000 0.906 125 D HN 0.207 nan 8.370 nan 0.000 0.530 126 G N -0.970 107.956 108.800 0.209 0.000 2.213 126 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.226 126 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.226 126 G C 0.691 175.784 174.900 0.322 0.000 0.992 126 G CA -0.142 45.124 45.100 0.277 0.000 0.632 126 G HN 0.767 nan 8.290 nan 0.000 0.511 127 G N 0.111 109.035 108.800 0.207 0.000 2.606 127 G HA2 0.659 4.618 3.960 -0.002 0.000 0.252 127 G HA3 0.659 4.618 3.960 -0.002 0.000 0.252 127 G C 0.296 175.186 174.900 -0.018 0.000 1.206 127 G CA 1.206 46.342 45.100 0.061 0.000 0.861 127 G HN 1.775 nan 8.290 nan 0.000 0.561 128 S N -0.813 114.644 115.700 -0.404 0.000 2.596 128 S HA 0.657 5.126 4.470 -0.002 0.000 0.270 128 S C -1.024 173.300 174.600 -0.461 0.000 1.155 128 S CA -0.962 56.921 58.200 -0.529 0.000 0.827 128 S CB 1.526 64.141 63.200 -0.975 0.000 1.130 128 S HN 0.531 nan 8.310 nan 0.000 0.467 129 L N 1.438 122.407 121.223 -0.422 0.000 2.325 129 L HA 0.880 5.219 4.340 -0.002 0.000 0.278 129 L C -0.841 175.741 176.870 -0.479 0.000 1.023 129 L CA -0.995 53.604 54.840 -0.401 0.000 0.811 129 L CB 1.812 43.669 42.059 -0.336 0.000 1.249 129 L HN 0.652 nan 8.230 nan 0.000 0.431 130 V N 2.288 121.862 119.914 -0.567 0.000 2.808 130 V HA 1.001 5.120 4.120 -0.002 0.000 0.308 130 V C -0.353 175.416 176.094 -0.541 0.000 1.099 130 V CA 0.361 62.219 62.300 -0.737 0.000 0.920 130 V CB 1.736 32.737 31.823 -1.370 0.000 1.014 130 V HN 0.918 nan 8.190 nan 0.000 0.425 131 G N 4.425 112.951 108.800 -0.457 0.000 2.317 131 G HA2 0.266 4.225 3.960 -0.002 0.000 0.293 131 G HA3 0.266 4.225 3.960 -0.002 0.000 0.293 131 G C -1.369 173.411 174.900 -0.201 0.000 1.287 131 G CA -0.765 44.163 45.100 -0.286 0.000 0.850 131 G HN 0.751 nan 8.290 nan 0.000 0.515 132 E N 0.020 120.142 120.200 -0.130 0.000 2.290 132 E HA 0.395 4.743 4.350 -0.002 0.000 0.277 132 E C 0.743 177.291 176.600 -0.087 0.000 1.035 132 E CA -0.404 55.944 56.400 -0.087 0.000 0.873 132 E CB 1.838 31.504 29.700 -0.056 0.000 1.029 132 E HN 0.679 nan 8.360 nan 0.000 0.419 133 V N 0.773 120.643 119.914 -0.073 0.000 2.904 133 V HA 0.233 4.352 4.120 -0.002 0.000 0.305 133 V C 0.365 176.431 176.094 -0.045 0.000 1.067 133 V CA -1.147 61.113 62.300 -0.066 0.000 1.044 133 V CB 1.175 32.962 31.823 -0.060 0.000 1.050 133 V HN 0.706 nan 8.190 nan 0.000 0.475 134 N N 1.714 120.390 118.700 -0.040 0.000 2.328 134 N HA 0.268 5.007 4.740 -0.002 0.000 0.277 134 N C 1.174 176.670 175.510 -0.023 0.000 1.286 134 N CA 0.347 53.380 53.050 -0.029 0.000 0.949 134 N CB -0.216 38.256 38.487 -0.025 0.000 1.136 134 N HN 0.887 nan 8.380 nan 0.000 0.550 135 E N -0.917 119.273 120.200 -0.018 0.000 2.160 135 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 135 E C 0.772 177.363 176.600 -0.014 0.000 0.991 135 E CA 1.831 58.223 56.400 -0.014 0.000 0.810 135 E CB -0.896 28.797 29.700 -0.011 0.000 0.742 135 E HN 0.695 nan 8.360 nan 0.000 0.466 136 D N -1.092 119.298 120.400 -0.016 0.000 2.328 136 D HA 0.253 4.892 4.640 -0.002 0.000 0.221 136 D C 1.164 177.452 176.300 -0.019 0.000 1.072 136 D CA 0.753 54.744 54.000 -0.016 0.000 0.850 136 D CB 0.408 41.199 40.800 -0.015 0.000 0.922 136 D HN 0.575 nan 8.370 nan 0.000 0.516 137 G N 1.714 110.500 108.800 -0.023 0.000 2.143 137 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.248 137 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.248 137 G C 0.037 174.914 174.900 -0.037 0.000 0.991 137 G CA -0.038 45.045 45.100 -0.029 0.000 0.689 137 G HN 0.361 nan 8.290 nan 0.000 0.522 138 E N -0.241 119.937 120.200 -0.037 0.000 2.277 138 E HA 0.507 4.855 4.350 -0.002 0.000 0.274 138 E C 0.689 177.257 176.600 -0.055 0.000 1.022 138 E CA -0.896 55.480 56.400 -0.041 0.000 0.853 138 E CB 0.611 30.293 29.700 -0.030 0.000 1.086 138 E HN 0.051 nan 8.360 nan 0.000 0.397 139 M N 2.626 122.186 119.600 -0.066 0.000 3.254 139 M HA 0.112 4.590 4.480 -0.002 0.000 0.257 139 M C -0.696 175.581 176.300 -0.039 0.000 1.490 139 M CA 0.512 55.756 55.300 -0.093 0.000 1.620 139 M CB -0.968 31.548 32.600 -0.140 0.000 1.157 139 M HN 0.356 nan 8.290 nan 0.000 0.541 140 T N 1.058 115.591 114.554 -0.035 0.000 2.881 140 T HA 0.808 5.157 4.350 -0.002 0.000 0.291 140 T C 0.197 174.887 174.700 -0.018 0.000 0.990 140 T CA -0.596 61.501 62.100 -0.005 0.000 0.976 140 T CB 2.054 70.916 68.868 -0.011 0.000 0.970 140 T HN 0.825 nan 8.240 nan 0.000 0.438 141 G N 1.649 110.448 108.800 -0.002 0.000 2.320 141 G HA2 0.302 4.260 3.960 -0.002 0.000 0.297 141 G HA3 0.302 4.260 3.960 -0.002 0.000 0.297 141 G C -0.524 174.358 174.900 -0.030 0.000 1.344 141 G CA -0.625 44.460 45.100 -0.026 0.000 0.851 141 G HN 0.378 nan 8.290 nan 0.000 0.567 142 E N -0.449 119.715 120.200 -0.059 0.000 2.479 142 E HA 0.093 4.442 4.350 -0.002 0.000 0.193 142 E C 0.657 177.130 176.600 -0.211 0.000 1.049 142 E CA 0.512 56.855 56.400 -0.096 0.000 0.870 142 E CB 0.537 30.197 29.700 -0.067 0.000 0.944 142 E HN 0.476 nan 8.360 nan 0.000 0.492 143 K N 0.905 121.181 120.400 -0.207 0.000 3.084 143 K HA 0.267 4.585 4.320 -0.002 0.000 0.210 143 K C -0.270 176.184 176.600 -0.243 0.000 1.137 143 K CA -0.207 55.895 56.287 -0.308 0.000 1.010 143 K CB 1.141 33.645 32.500 0.006 0.000 0.806 143 K HN -0.123 nan 8.250 nan 0.000 0.460 144 I N 1.490 121.872 120.570 -0.314 0.000 2.566 144 I HA 0.512 4.681 4.170 -0.002 0.000 0.303 144 I C 0.231 176.023 176.117 -0.542 0.000 0.983 144 I CA -0.944 60.112 61.300 -0.406 0.000 1.235 144 I CB 1.398 39.104 38.000 -0.490 0.000 1.386 144 I HN 0.139 nan 8.210 nan 0.000 0.494 145 A N 5.105 127.580 122.820 -0.574 0.000 2.435 145 A HA 0.581 4.899 4.320 -0.002 0.000 0.304 145 A C -1.604 175.685 177.584 -0.492 0.000 1.064 145 A CA -0.531 51.251 52.037 -0.425 0.000 0.727 145 A CB 1.392 20.233 19.000 -0.266 0.000 1.284 145 A HN 0.588 nan 8.150 nan 0.000 0.415 146 Y N 2.043 122.159 120.300 -0.307 0.000 2.326 146 Y HA 0.571 5.120 4.550 -0.003 0.000 0.337 146 Y C -0.858 174.969 175.900 -0.121 0.000 1.023 146 Y CA -0.471 57.506 58.100 -0.204 0.000 1.143 146 Y CB 1.347 39.759 38.460 -0.080 0.000 1.183 146 Y HN 0.440 nan 8.280 nan 0.000 0.485 147 V N 7.904 127.293 119.914 -0.876 0.000 2.384 147 V HA 0.236 4.355 4.120 -0.002 0.000 0.287 147 V C -0.526 175.147 176.094 -0.701 0.000 1.020 147 V CA -0.980 61.052 62.300 -0.447 0.000 0.850 147 V CB 0.465 32.260 31.823 -0.047 0.000 0.987 147 V HN 0.741 nan 8.190 nan 0.000 0.436 148 Y N 5.625 125.777 120.300 -0.246 0.000 2.335 148 Y HA 0.157 4.706 4.550 -0.002 0.000 0.348 148 Y C -1.118 174.794 175.900 0.020 0.000 1.280 148 Y CA -1.022 57.041 58.100 -0.062 0.000 1.504 148 Y CB 0.224 38.658 38.460 -0.044 0.000 1.366 148 Y HN 0.448 nan 8.280 nan 0.000 0.621 149 P HA -0.113 nan 4.420 nan 0.000 0.234 149 P C 0.361 177.848 177.300 0.312 0.000 1.167 149 P CA 1.404 64.679 63.100 0.291 0.000 0.763 149 P CB 0.004 31.915 31.700 0.351 0.000 0.835 150 D N -0.372 120.268 120.400 0.401 0.000 2.363 150 D HA -0.135 4.504 4.640 -0.002 0.000 0.220 150 D C 0.424 176.879 176.300 0.258 0.000 0.994 150 D CA 0.233 54.447 54.000 0.357 0.000 0.890 150 D CB -0.938 40.116 40.800 0.423 0.000 0.906 150 D HN 0.160 nan 8.370 nan 0.000 0.530 151 E N -1.119 119.237 120.200 0.259 0.000 2.971 151 E HA -0.320 4.028 4.350 -0.002 0.000 0.278 151 E C 1.012 177.746 176.600 0.224 0.000 1.009 151 E CA 0.910 57.446 56.400 0.226 0.000 0.862 151 E CB -1.163 28.637 29.700 0.167 0.000 1.436 151 E HN 0.532 nan 8.360 nan 0.000 0.434 152 R N -0.407 120.247 120.500 0.257 0.000 2.871 152 R HA 0.060 4.398 4.340 -0.002 0.000 0.176 152 R C -0.060 176.407 176.300 0.277 0.000 0.830 152 R CA 0.582 56.822 56.100 0.235 0.000 1.160 152 R CB 0.777 31.187 30.300 0.184 0.000 1.614 152 R HN 0.005 nan 8.270 nan 0.000 0.596 153 T N 1.553 116.302 114.554 0.326 0.000 2.817 153 T HA 0.671 5.020 4.350 -0.002 0.000 0.293 153 T C -0.526 174.455 174.700 0.468 0.000 0.964 153 T CA 0.015 62.323 62.100 0.347 0.000 1.085 153 T CB 1.520 70.560 68.868 0.286 0.000 0.921 153 T HN 0.373 nan 8.240 nan 0.000 0.502 154 A N 3.191 126.238 122.820 0.379 0.000 2.556 154 A HA 0.809 5.128 4.320 -0.002 0.000 0.294 154 A C -1.362 176.361 177.584 0.232 0.000 1.091 154 A CA -0.868 51.341 52.037 0.287 0.000 0.704 154 A CB 1.286 20.397 19.000 0.185 0.000 1.300 154 A HN 0.781 nan 8.150 nan 0.000 0.406 155 L N 1.772 123.119 121.223 0.207 0.000 2.342 155 L HA 0.454 4.792 4.340 -0.002 0.000 0.276 155 L C -1.257 175.748 176.870 0.226 0.000 0.997 155 L CA -0.425 54.555 54.840 0.233 0.000 0.838 155 L CB 1.269 43.472 42.059 0.240 0.000 1.224 155 L HN 0.775 nan 8.230 nan 0.000 0.416 156 Y N 3.088 123.376 120.300 -0.020 0.000 2.341 156 Y HA 0.814 5.364 4.550 -0.001 0.000 0.338 156 Y C 0.263 176.182 175.900 0.032 0.000 0.965 156 Y CA 0.106 58.117 58.100 -0.149 0.000 1.108 156 Y CB 1.852 40.000 38.460 -0.521 0.000 1.180 156 Y HN 0.656 nan 8.280 nan 0.000 0.458 157 G N 5.034 113.585 108.800 -0.414 0.000 2.530 157 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.081 157 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.081 157 G C -1.517 173.332 174.900 -0.086 0.000 1.062 157 G CA -0.972 43.910 45.100 -0.362 0.000 1.108 157 G HN 0.596 nan 8.290 nan 0.000 0.466 158 K N 0.543 120.910 120.400 -0.055 0.000 2.248 158 K HA 0.637 4.956 4.320 -0.002 0.000 0.281 158 K C -1.410 175.165 176.600 -0.043 0.000 1.054 158 K CA -0.324 55.949 56.287 -0.023 0.000 0.903 158 K CB 0.238 32.692 32.500 -0.077 0.000 1.077 158 K HN 0.185 nan 8.250 nan 0.000 0.474 159 F N 4.031 123.914 119.950 -0.112 0.000 2.577 159 F HA 0.510 5.034 4.527 -0.004 0.000 0.318 159 F C -0.060 175.692 175.800 -0.080 0.000 1.065 159 F CA -0.884 57.062 58.000 -0.089 0.000 0.929 159 F CB 1.578 40.517 39.000 -0.101 0.000 1.237 159 F HN 0.250 nan 8.300 nan 0.000 0.468 160 I N 1.794 122.409 120.570 0.075 0.000 2.439 160 I HA 0.214 4.383 4.170 -0.002 0.000 0.283 160 I C -0.661 175.466 176.117 0.015 0.000 1.023 160 I CA -0.632 60.684 61.300 0.026 0.000 1.100 160 I CB 1.525 39.517 38.000 -0.012 0.000 1.238 160 I HN 0.601 nan 8.210 nan 0.000 0.445 161 D N 5.382 125.789 120.400 0.011 0.000 2.701 161 D HA -0.206 4.432 4.640 -0.002 0.000 0.235 161 D C 1.138 177.436 176.300 -0.003 0.000 1.155 161 D CA 1.750 55.745 54.000 -0.009 0.000 0.649 161 D CB -0.642 40.144 40.800 -0.023 0.000 1.050 161 D HN 1.120 nan 8.370 nan 0.000 0.425 162 G N -0.224 108.605 108.800 0.049 0.000 2.179 162 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.260 162 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.260 162 G C 0.114 175.115 174.900 0.168 0.000 0.977 162 G CA 0.484 45.642 45.100 0.095 0.000 0.641 162 G HN 0.706 nan 8.290 nan 0.000 0.533 163 E N 0.226 120.449 120.200 0.040 0.000 2.227 163 E HA 0.552 4.900 4.350 -0.002 0.000 0.282 163 E C 0.660 177.129 176.600 -0.219 0.000 1.015 163 E CA -0.858 55.450 56.400 -0.152 0.000 0.823 163 E CB 0.369 29.907 29.700 -0.270 0.000 1.081 163 E HN 0.332 nan 8.360 nan 0.000 0.396 164 M N 6.783 126.135 119.600 -0.413 0.000 2.220 164 M HA 0.064 4.542 4.480 -0.002 0.000 0.343 164 M C -0.080 175.958 176.300 -0.437 0.000 1.470 164 M CA -0.336 54.391 55.300 -0.955 0.000 1.161 164 M CB 0.418 32.583 32.600 -0.725 0.000 1.737 164 M HN 0.679 nan 8.290 nan 0.000 0.464 165 I N 2.752 123.050 120.570 -0.452 0.000 2.556 165 I HA 0.117 4.286 4.170 -0.002 0.000 0.251 165 I C 0.646 176.671 176.117 -0.153 0.000 1.105 165 I CA 1.133 62.319 61.300 -0.191 0.000 1.436 165 I CB -0.600 37.310 38.000 -0.149 0.000 1.139 165 I HN 0.686 nan 8.210 nan 0.000 0.438 166 E N 0.944 121.013 120.200 -0.217 0.000 2.432 166 E HA 0.466 4.814 4.350 -0.002 0.000 0.272 166 E C -0.690 175.841 176.600 -0.116 0.000 0.937 166 E CA -0.253 56.075 56.400 -0.119 0.000 0.812 166 E CB 1.224 30.871 29.700 -0.089 0.000 1.377 166 E HN 0.203 nan 8.360 nan 0.000 0.399 167 G N 4.026 112.801 108.800 -0.043 0.000 2.370 167 G HA2 0.339 4.298 3.960 -0.002 0.000 0.317 167 G HA3 0.339 4.298 3.960 -0.002 0.000 0.317 167 G C -0.563 174.463 174.900 0.209 0.000 1.162 167 G CA -0.561 44.592 45.100 0.089 0.000 0.922 167 G HN 0.301 nan 8.290 nan 0.000 0.454 168 K N 1.836 122.349 120.400 0.189 0.000 2.130 168 K HA 0.284 4.602 4.320 -0.002 0.000 0.268 168 K C -0.391 176.367 176.600 0.263 0.000 0.983 168 K CA -0.893 55.521 56.287 0.211 0.000 0.893 168 K CB 2.366 34.962 32.500 0.161 0.000 1.066 168 K HN 0.343 nan 8.250 nan 0.000 0.450 169 L N 2.491 123.904 121.223 0.316 0.000 2.499 169 L HA 0.144 4.482 4.340 -0.002 0.000 0.273 169 L C -0.547 176.437 176.870 0.189 0.000 1.195 169 L CA 0.940 55.952 54.840 0.287 0.000 0.882 169 L CB 0.147 42.400 42.059 0.323 0.000 1.133 169 L HN 0.838 nan 8.230 nan 0.000 0.483 170 A N 3.119 126.037 122.820 0.164 0.000 2.594 170 A HA 0.820 5.139 4.320 -0.002 0.000 0.291 170 A C -0.736 176.968 177.584 0.200 0.000 1.105 170 A CA -0.567 51.549 52.037 0.132 0.000 0.694 170 A CB 1.438 20.429 19.000 -0.015 0.000 1.291 170 A HN 0.592 nan 8.150 nan 0.000 0.410 171 T N 1.377 116.068 114.554 0.229 0.000 2.807 171 T HA 0.471 4.820 4.350 -0.002 0.000 0.279 171 T C -0.634 174.256 174.700 0.317 0.000 0.993 171 T CA -0.289 61.956 62.100 0.242 0.000 0.970 171 T CB 1.076 70.040 68.868 0.160 0.000 0.950 171 T HN 0.666 nan 8.240 nan 0.000 0.441 172 L N 4.838 126.250 121.223 0.316 0.000 2.385 172 L HA 0.277 4.615 4.340 -0.002 0.000 0.281 172 L C 0.931 177.838 176.870 0.062 0.000 1.106 172 L CA 0.188 55.112 54.840 0.139 0.000 0.856 172 L CB 0.071 42.230 42.059 0.167 0.000 1.186 172 L HN 0.635 nan 8.230 nan 0.000 0.453 173 M N 2.144 121.744 119.600 0.001 0.000 2.447 173 M HA 0.209 4.687 4.480 -0.002 0.000 0.266 173 M C 0.624 176.919 176.300 -0.009 0.000 1.120 173 M CA 0.626 55.936 55.300 0.016 0.000 1.166 173 M CB -0.910 31.703 32.600 0.021 0.000 1.349 173 M HN 0.778 nan 8.290 nan 0.000 0.463 174 S N -0.493 115.188 115.700 -0.032 0.000 2.611 174 S HA 0.563 5.032 4.470 -0.002 0.000 0.268 174 S C -0.510 174.090 174.600 0.000 0.000 1.156 174 S CA -0.724 57.453 58.200 -0.037 0.000 0.817 174 S CB 1.910 65.051 63.200 -0.098 0.000 1.122 174 S HN 0.254 nan 8.310 nan 0.000 0.466 175 T N -0.400 114.165 114.554 0.018 0.000 2.841 175 T HA 0.781 5.130 4.350 -0.002 0.000 0.283 175 T C -1.471 173.258 174.700 0.048 0.000 1.000 175 T CA -0.668 61.497 62.100 0.108 0.000 0.977 175 T CB 1.603 70.558 68.868 0.145 0.000 0.979 175 T HN 0.610 nan 8.240 nan 0.000 0.446 176 E N 1.819 122.089 120.200 0.115 0.000 2.218 176 E HA 0.335 4.683 4.350 -0.002 0.000 0.263 176 E C -0.314 176.352 176.600 0.111 0.000 0.879 176 E CA -0.641 55.785 56.400 0.043 0.000 0.762 176 E CB 1.684 31.346 29.700 -0.063 0.000 1.166 176 E HN 0.877 nan 8.360 nan 0.000 0.415 177 E N 1.399 121.639 120.200 0.066 0.000 2.539 177 E HA -0.273 4.075 4.350 -0.002 0.000 0.253 177 E C 0.867 177.533 176.600 0.110 0.000 1.145 177 E CA 1.253 57.696 56.400 0.071 0.000 0.738 177 E CB -1.606 28.133 29.700 0.065 0.000 1.308 177 E HN 1.058 nan 8.360 nan 0.000 0.409 178 G N -0.666 108.219 108.800 0.140 0.000 2.241 178 G HA2 -0.420 3.538 3.960 -0.002 0.000 0.244 178 G HA3 -0.420 3.538 3.960 -0.002 0.000 0.244 178 G C 0.363 175.499 174.900 0.393 0.000 0.998 178 G CA 0.140 45.390 45.100 0.250 0.000 0.621 178 G HN 0.426 nan 8.290 nan 0.000 0.519 179 R N 2.067 122.712 120.500 0.241 0.000 2.265 179 R HA 0.490 4.828 4.340 -0.002 0.000 0.314 179 R C -2.324 174.054 176.300 0.130 0.000 1.053 179 R CA -1.606 54.576 56.100 0.136 0.000 0.931 179 R CB 1.149 31.484 30.300 0.058 0.000 1.024 179 R HN 0.169 nan 8.270 nan 0.000 0.457 180 P HA 0.158 nan 4.420 nan 0.000 0.279 180 P C -1.415 175.558 177.300 -0.545 0.000 1.239 180 P CA -0.351 62.596 63.100 -0.254 0.000 0.789 180 P CB 1.104 32.460 31.700 -0.574 0.000 0.933 181 H N 1.597 120.349 119.070 -0.530 0.000 2.539 181 H HA 0.483 5.038 4.556 -0.002 0.000 0.332 181 H C -0.447 174.588 175.328 -0.488 0.000 1.031 181 H CA -0.099 55.711 56.048 -0.397 0.000 1.206 181 H CB 0.380 30.037 29.762 -0.175 0.000 1.446 181 H HN 0.255 nan 8.280 nan 0.000 0.496 182 F N 0.637 120.519 119.950 -0.113 0.000 2.470 182 F HA 0.313 4.838 4.527 -0.002 0.000 0.329 182 F C 0.540 176.273 175.800 -0.111 0.000 1.072 182 F CA -0.866 57.042 58.000 -0.154 0.000 0.989 182 F CB 1.628 40.386 39.000 -0.403 0.000 1.193 182 F HN 0.448 nan 8.300 nan 0.000 0.481 183 E N 2.301 122.597 120.200 0.161 0.000 2.158 183 E HA 0.477 4.825 4.350 -0.002 0.000 0.271 183 E C -1.625 175.033 176.600 0.096 0.000 0.911 183 E CA -0.838 55.621 56.400 0.097 0.000 0.767 183 E CB 1.139 30.891 29.700 0.085 0.000 1.120 183 E HN 0.456 nan 8.360 nan 0.000 0.405 184 L N 3.944 125.209 121.223 0.070 0.000 2.371 184 L HA 0.241 4.579 4.340 -0.002 0.000 0.272 184 L C 0.447 177.370 176.870 0.089 0.000 1.124 184 L CA 0.011 54.902 54.840 0.084 0.000 0.816 184 L CB 0.719 42.834 42.059 0.094 0.000 1.129 184 L HN 0.628 nan 8.230 nan 0.000 0.448 185 M N 3.776 123.438 119.600 0.103 0.000 2.255 185 M HA 0.336 4.814 4.480 -0.002 0.000 0.336 185 M C -1.955 174.394 176.300 0.081 0.000 1.135 185 M CA -1.746 53.611 55.300 0.094 0.000 1.145 185 M CB 0.192 32.859 32.600 0.111 0.000 1.473 185 M HN 0.357 nan 8.290 nan 0.000 0.462 186 P HA 0.389 nan 4.420 nan 0.000 0.276 186 P C 0.522 177.854 177.300 0.054 0.000 1.261 186 P CA 0.092 63.224 63.100 0.054 0.000 0.800 186 P CB 0.811 32.538 31.700 0.044 0.000 1.066 187 G N -0.043 108.782 108.800 0.041 0.000 2.201 187 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.212 187 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.212 187 G C 0.378 175.290 174.900 0.020 0.000 0.994 187 G CA 0.037 45.156 45.100 0.033 0.000 0.644 187 G HN 0.585 nan 8.290 nan 0.000 0.508 188 N N -0.307 118.408 118.700 0.024 0.000 2.735 188 N HA -0.167 4.572 4.740 -0.002 0.000 0.248 188 N C 0.103 175.596 175.510 -0.029 0.000 1.083 188 N CA 1.337 54.391 53.050 0.005 0.000 0.703 188 N CB -1.499 36.986 38.487 -0.005 0.000 1.005 188 N HN 0.684 nan 8.380 nan 0.000 0.550 189 S N 0.568 116.260 115.700 -0.013 0.000 2.430 189 S HA 0.384 4.853 4.470 -0.002 0.000 0.282 189 S C 0.579 175.074 174.600 -0.176 0.000 1.186 189 S CA -0.386 57.747 58.200 -0.111 0.000 1.060 189 S CB 1.558 64.791 63.200 0.055 0.000 0.966 189 S HN 0.139 nan 8.310 nan 0.000 0.501 190 V N 4.638 124.325 119.914 -0.378 0.000 2.769 190 V HA 0.595 4.713 4.120 -0.002 0.000 0.312 190 V C -1.188 174.559 176.094 -0.579 0.000 1.061 190 V CA -0.734 61.400 62.300 -0.276 0.000 0.931 190 V CB 1.609 33.362 31.823 -0.117 0.000 1.010 190 V HN 0.785 nan 8.190 nan 0.000 0.433 191 Y N 2.124 122.450 120.300 0.043 0.000 2.576 191 Y HA 0.788 5.337 4.550 -0.003 0.000 0.346 191 Y C -0.033 175.887 175.900 0.033 0.000 1.018 191 Y CA -0.919 57.194 58.100 0.022 0.000 1.050 191 Y CB 1.976 40.421 38.460 -0.025 0.000 1.280 191 Y HN 0.910 nan 8.280 nan 0.000 0.474 192 H N -1.415 117.675 119.070 0.033 0.000 3.016 192 H HA 0.500 5.054 4.556 -0.003 0.000 0.362 192 H C -1.674 173.644 175.328 -0.016 0.000 1.233 192 H CA -1.376 54.649 56.048 -0.038 0.000 1.124 192 H CB 1.139 30.867 29.762 -0.056 0.000 1.850 192 H HN 0.524 nan 8.280 nan 0.000 0.549 193 F N 1.951 121.805 119.950 -0.161 0.000 2.578 193 F HA 0.220 4.746 4.527 -0.002 0.000 0.381 193 F C -0.143 175.542 175.800 -0.190 0.000 1.069 193 F CA 0.411 58.303 58.000 -0.181 0.000 1.231 193 F CB 0.483 39.419 39.000 -0.105 0.000 1.086 193 F HN 0.805 nan 8.300 nan 0.000 0.564 194 D N 5.020 124.876 120.400 -0.906 0.000 3.407 194 D HA 0.058 4.697 4.640 -0.002 0.000 0.291 194 D C -0.712 175.247 176.300 -0.569 0.000 1.309 194 D CA -0.430 53.188 54.000 -0.636 0.000 0.747 194 D CB -0.055 40.393 40.800 -0.588 0.000 1.343 194 D HN 0.550 nan 8.370 nan 0.000 0.631 195 K N 0.855 120.733 120.400 -0.869 0.000 2.489 195 K HA 0.179 4.498 4.320 -0.002 0.000 0.278 195 K C 0.548 177.017 176.600 -0.219 0.000 1.000 195 K CA -0.107 55.904 56.287 -0.459 0.000 1.012 195 K CB 0.491 32.760 32.500 -0.385 0.000 0.903 195 K HN 0.356 nan 8.250 nan 0.000 0.485 196 S N 2.287 117.913 115.700 -0.122 0.000 2.580 196 S HA 0.091 4.559 4.470 -0.002 0.000 0.266 196 S C 0.400 174.944 174.600 -0.094 0.000 1.354 196 S CA -0.171 57.963 58.200 -0.110 0.000 1.008 196 S CB 0.961 64.087 63.200 -0.122 0.000 0.898 196 S HN 0.748 nan 8.310 nan 0.000 0.555 197 T N -1.856 112.644 114.554 -0.090 0.000 2.718 197 T HA 0.487 4.835 4.350 -0.002 0.000 0.267 197 T C 1.072 175.728 174.700 -0.073 0.000 0.957 197 T CA -0.361 61.698 62.100 -0.068 0.000 1.025 197 T CB 0.517 69.353 68.868 -0.053 0.000 1.355 197 T HN 0.450 nan 8.240 nan 0.000 0.572 198 S N 0.529 116.194 115.700 -0.059 0.000 2.447 198 S HA -0.013 4.455 4.470 -0.002 0.000 0.233 198 S C 1.897 176.461 174.600 -0.060 0.000 1.006 198 S CA 1.237 59.401 58.200 -0.061 0.000 0.957 198 S CB -0.467 62.705 63.200 -0.048 0.000 0.773 198 S HN 0.867 nan 8.310 nan 0.000 0.507 199 S N -1.767 113.901 115.700 -0.053 0.000 2.559 199 S HA 0.248 4.717 4.470 -0.002 0.000 0.226 199 S C 0.269 174.839 174.600 -0.051 0.000 1.030 199 S CA -0.482 57.694 58.200 -0.040 0.000 0.956 199 S CB 0.048 63.235 63.200 -0.022 0.000 0.900 199 S HN 0.405 nan 8.310 nan 0.000 0.510 200 C N 1.453 120.705 119.300 -0.080 0.000 2.322 200 C HA 0.642 5.101 4.460 -0.002 0.000 0.324 200 C C 1.456 176.343 174.990 -0.172 0.000 1.249 200 C CA -1.043 57.912 59.018 -0.105 0.000 1.453 200 C CB -0.341 27.358 27.740 -0.068 0.000 2.145 200 C HN 0.693 nan 8.230 nan 0.000 0.466 201 I N 3.977 124.368 120.570 -0.298 0.000 2.406 201 I HA 0.100 4.269 4.170 -0.002 0.000 0.249 201 I C 0.830 176.828 176.117 -0.198 0.000 1.122 201 I CA 1.308 62.378 61.300 -0.383 0.000 1.431 201 I CB 0.202 37.728 38.000 -0.789 0.000 1.087 201 I HN 0.732 nan 8.210 nan 0.000 0.424 202 S N -2.136 113.491 115.700 -0.122 0.000 2.580 202 S HA 0.168 4.636 4.470 -0.002 0.000 0.281 202 S C 0.422 175.024 174.600 0.003 0.000 1.129 202 S CA -0.348 57.856 58.200 0.007 0.000 0.862 202 S CB 1.310 64.610 63.200 0.166 0.000 1.090 202 S HN 0.122 nan 8.310 nan 0.000 0.451 203 T N 2.720 117.283 114.554 0.015 0.000 3.035 203 T HA 0.116 4.464 4.350 -0.002 0.000 0.268 203 T C 0.435 175.174 174.700 0.066 0.000 1.109 203 T CA 0.833 62.961 62.100 0.047 0.000 1.119 203 T CB -0.348 68.578 68.868 0.097 0.000 0.900 203 T HN 0.585 nan 8.240 nan 0.000 0.503 204 N N 0.540 119.283 118.700 0.071 0.000 2.733 204 N HA 0.381 5.120 4.740 -0.002 0.000 0.271 204 N C 0.739 176.304 175.510 0.092 0.000 1.720 204 N CA -0.056 53.039 53.050 0.074 0.000 0.803 204 N CB 1.353 39.875 38.487 0.059 0.000 1.208 204 N HN 0.141 nan 8.380 nan 0.000 0.498 205 A N 0.483 123.376 122.820 0.121 0.000 2.032 205 A HA -0.083 4.235 4.320 -0.002 0.000 0.221 205 A C 1.737 179.347 177.584 0.042 0.000 1.165 205 A CA 1.123 53.265 52.037 0.175 0.000 0.645 205 A CB -0.147 19.026 19.000 0.288 0.000 0.807 205 A HN 0.484 nan 8.150 nan 0.000 0.453 206 L N -1.048 120.209 121.223 0.056 0.000 2.607 206 L HA 0.244 4.583 4.340 -0.002 0.000 0.228 206 L C 0.226 177.112 176.870 0.026 0.000 1.123 206 L CA -0.384 54.475 54.840 0.032 0.000 0.890 206 L CB 0.131 42.224 42.059 0.055 0.000 1.103 206 L HN 0.327 nan 8.230 nan 0.000 0.468 207 L N 2.401 123.647 121.223 0.039 0.000 2.261 207 L HA 0.455 4.794 4.340 -0.002 0.000 0.289 207 L C -2.382 174.557 176.870 0.115 0.000 1.059 207 L CA -1.733 53.149 54.840 0.071 0.000 0.816 207 L CB 0.355 42.451 42.059 0.062 0.000 1.191 207 L HN -0.217 nan 8.230 nan 0.000 0.431 208 P HA 0.080 nan 4.420 nan 0.000 0.274 208 P C -1.052 176.386 177.300 0.230 0.000 1.237 208 P CA -0.327 62.853 63.100 0.134 0.000 0.793 208 P CB 0.491 32.255 31.700 0.107 0.000 0.977 209 D N 2.554 123.101 120.400 0.245 0.000 2.351 209 D HA 0.040 4.678 4.640 -0.002 0.000 0.251 209 D C -1.484 174.925 176.300 0.182 0.000 1.137 209 D CA -1.731 52.433 54.000 0.274 0.000 0.879 209 D CB 1.000 42.102 40.800 0.502 0.000 1.181 209 D HN 0.169 nan 8.370 nan 0.000 0.448 210 P HA -0.109 nan 4.420 nan 0.000 0.227 210 P C 1.220 178.502 177.300 -0.029 0.000 1.161 210 P CA 0.577 63.707 63.100 0.050 0.000 0.788 210 P CB 0.054 31.784 31.700 0.049 0.000 0.822 211 Y N 1.683 121.795 120.300 -0.312 0.000 2.206 211 Y HA -0.054 4.495 4.550 -0.002 0.000 0.292 211 Y C 2.594 178.416 175.900 -0.129 0.000 1.123 211 Y CA 1.597 59.473 58.100 -0.372 0.000 1.142 211 Y CB -0.412 37.504 38.460 -0.906 0.000 1.006 211 Y HN -0.133 nan 8.280 nan 0.000 0.518 212 E N -0.127 120.135 120.200 0.104 0.000 2.153 212 E HA -0.199 4.150 4.350 -0.002 0.000 0.194 212 E C 2.143 178.701 176.600 -0.070 0.000 0.988 212 E CA 1.465 57.849 56.400 -0.026 0.000 0.811 212 E CB -0.151 29.620 29.700 0.119 0.000 0.746 212 E HN 0.620 nan 8.360 nan 0.000 0.466 213 S N 0.298 115.990 115.700 -0.014 0.000 2.423 213 S HA -0.081 4.387 4.470 -0.002 0.000 0.231 213 S C 1.578 176.159 174.600 -0.031 0.000 1.014 213 S CA 0.631 58.832 58.200 0.002 0.000 0.965 213 S CB -0.020 63.202 63.200 0.038 0.000 0.785 213 S HN 0.216 nan 8.310 nan 0.000 0.495 214 E N 1.082 121.226 120.200 -0.093 0.000 2.427 214 E HA 0.108 4.457 4.350 -0.002 0.000 0.196 214 E C 1.861 178.386 176.600 -0.124 0.000 1.028 214 E CA 0.345 56.683 56.400 -0.103 0.000 0.864 214 E CB -0.011 29.607 29.700 -0.138 0.000 0.813 214 E HN 0.615 nan 8.360 nan 0.000 0.514 215 R N 0.000 120.399 120.500 -0.169 0.000 2.257 215 R HA 0.108 4.447 4.340 -0.002 0.000 0.195 215 R C 0.806 177.058 176.300 -0.079 0.000 0.921 215 R CA 0.284 56.282 56.100 -0.168 0.000 1.069 215 R CB 1.035 31.145 30.300 -0.318 0.000 1.115 215 R HN 0.005 nan 8.270 nan 0.000 0.571 216 V N -1.923 117.960 119.914 -0.052 0.000 3.102 216 V HA 0.658 4.776 4.120 -0.002 0.000 0.312 216 V C -1.239 174.910 176.094 0.092 0.000 1.135 216 V CA -1.256 61.023 62.300 -0.035 0.000 1.022 216 V CB 1.680 33.434 31.823 -0.115 0.000 1.056 216 V HN 0.217 nan 8.190 nan 0.000 0.436 217 Y N -0.016 120.296 120.300 0.020 0.000 2.615 217 Y HA 0.912 5.461 4.550 -0.003 0.000 0.341 217 Y C -1.144 174.802 175.900 0.078 0.000 1.089 217 Y CA -1.561 56.552 58.100 0.020 0.000 1.049 217 Y CB 1.619 40.075 38.460 -0.006 0.000 1.296 217 Y HN 0.523 nan 8.280 nan 0.000 0.470 218 V N 2.160 122.185 119.914 0.185 0.000 2.427 218 V HA 0.909 5.027 4.120 -0.002 0.000 0.286 218 V C -0.041 176.169 176.094 0.194 0.000 1.034 218 V CA 0.151 62.521 62.300 0.117 0.000 0.893 218 V CB 0.578 32.422 31.823 0.036 0.000 0.982 218 V HN 1.173 nan 8.190 nan 0.000 0.452 219 A N 2.896 125.831 122.820 0.191 0.000 2.568 219 A HA 0.690 5.009 4.320 -0.002 0.000 0.291 219 A C -0.494 177.172 177.584 0.136 0.000 1.159 219 A CA -0.501 51.580 52.037 0.073 0.000 0.679 219 A CB 1.427 20.335 19.000 -0.153 0.000 1.285 219 A HN 0.641 nan 8.150 nan 0.000 0.428 220 E N 0.287 120.518 120.200 0.052 0.000 2.415 220 E HA 0.359 4.707 4.350 -0.002 0.000 0.263 220 E C 0.515 177.239 176.600 0.206 0.000 0.995 220 E CA 0.609 57.059 56.400 0.083 0.000 0.915 220 E CB 0.744 30.462 29.700 0.029 0.000 0.951 220 E HN 1.324 nan 8.360 nan 0.000 0.449 221 S N 3.268 119.066 115.700 0.162 0.000 2.579 221 S HA 0.116 4.585 4.470 -0.002 0.000 0.275 221 S C 1.330 176.017 174.600 0.146 0.000 1.345 221 S CA -0.403 57.891 58.200 0.156 0.000 1.031 221 S CB 0.234 63.428 63.200 -0.010 0.000 0.892 221 S HN 0.665 nan 8.310 nan 0.000 0.529 222 L N 3.331 124.646 121.223 0.153 0.000 2.552 222 L HA 0.214 4.552 4.340 -0.002 0.000 0.227 222 L C 0.328 177.211 176.870 0.022 0.000 1.146 222 L CA 0.328 55.225 54.840 0.094 0.000 0.858 222 L CB -0.270 41.855 42.059 0.109 0.000 0.969 222 L HN 0.581 nan 8.230 nan 0.000 0.451 223 I N -0.319 120.241 120.570 -0.016 0.000 2.428 223 I HA 0.037 4.205 4.170 -0.002 0.000 0.289 223 I C 0.612 176.713 176.117 -0.028 0.000 1.019 223 I CA -0.147 61.130 61.300 -0.038 0.000 1.351 223 I CB 1.331 39.281 38.000 -0.084 0.000 1.412 223 I HN -0.050 nan 8.210 nan 0.000 0.513 224 S N 4.008 119.699 115.700 -0.015 0.000 2.525 224 S HA -0.003 4.466 4.470 -0.002 0.000 0.285 224 S C 0.885 175.472 174.600 -0.022 0.000 1.283 224 S CA -0.098 58.098 58.200 -0.008 0.000 1.072 224 S CB 0.604 63.808 63.200 0.007 0.000 0.867 224 S HN 0.815 nan 8.310 nan 0.000 0.492 225 S N 0.618 116.305 115.700 -0.022 0.000 3.261 225 S HA -0.259 4.209 4.470 -0.002 0.000 0.287 225 S C 0.973 175.527 174.600 -0.077 0.000 1.281 225 S CA 0.734 58.915 58.200 -0.031 0.000 1.053 225 S CB -1.522 61.671 63.200 -0.012 0.000 1.251 225 S HN 1.056 nan 8.310 nan 0.000 0.659 226 A N 0.322 123.086 122.820 -0.094 0.000 2.307 226 A HA 0.594 4.912 4.320 -0.002 0.000 0.218 226 A C 1.695 179.205 177.584 -0.123 0.000 1.228 226 A CA 1.053 52.992 52.037 -0.164 0.000 0.857 226 A CB -0.694 18.198 19.000 -0.180 0.000 0.897 226 A HN 2.015 nan 8.150 nan 0.000 0.495 227 G N 0.082 108.841 108.800 -0.070 0.000 2.527 227 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.268 227 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.268 227 G C -0.113 174.775 174.900 -0.021 0.000 1.175 227 G CA 0.278 45.352 45.100 -0.043 0.000 0.962 227 G HN 0.583 nan 8.290 nan 0.000 0.560 228 E N 0.479 120.667 120.200 -0.021 0.000 2.314 228 E HA 0.545 4.893 4.350 -0.002 0.000 0.262 228 E C 0.532 177.130 176.600 -0.004 0.000 1.093 228 E CA -0.013 56.391 56.400 0.007 0.000 0.908 228 E CB 1.311 31.000 29.700 -0.017 0.000 1.091 228 E HN 0.949 nan 8.360 nan 0.000 0.425 229 G N 0.203 109.032 108.800 0.048 0.000 2.766 229 G HA2 0.513 4.472 3.960 -0.002 0.000 0.288 229 G HA3 0.513 4.472 3.960 -0.002 0.000 0.288 229 G C -1.883 172.943 174.900 -0.124 0.000 1.408 229 G CA -0.635 44.405 45.100 -0.100 0.000 0.852 229 G HN 0.276 nan 8.290 nan 0.000 0.487 230 L N -0.285 120.726 121.223 -0.353 0.000 2.329 230 L HA 0.867 5.205 4.340 -0.002 0.000 0.279 230 L C -1.526 174.993 176.870 -0.585 0.000 1.014 230 L CA -0.863 53.792 54.840 -0.309 0.000 0.814 230 L CB 1.174 43.081 42.059 -0.254 0.000 1.257 230 L HN 0.360 nan 8.230 nan 0.000 0.424 231 F N 1.848 121.489 119.950 -0.516 0.000 2.563 231 F HA 0.472 4.997 4.527 -0.003 0.000 0.316 231 F C 0.415 175.900 175.800 -0.524 0.000 1.076 231 F CA -0.622 57.013 58.000 -0.607 0.000 0.921 231 F CB 2.175 40.550 39.000 -1.041 0.000 1.209 231 F HN 0.401 nan 8.300 nan 0.000 0.462 232 S N 1.738 117.374 115.700 -0.105 0.000 2.505 232 S HA 0.148 4.617 4.470 -0.002 0.000 0.276 232 S C 1.081 175.753 174.600 0.121 0.000 1.274 232 S CA -0.320 57.863 58.200 -0.028 0.000 1.053 232 S CB 0.567 63.755 63.200 -0.019 0.000 0.919 232 S HN 0.736 nan 8.310 nan 0.000 0.490 233 K N 2.376 122.871 120.400 0.159 0.000 2.155 233 K HA 0.041 4.360 4.320 -0.002 0.000 0.203 233 K C 0.585 177.250 176.600 0.107 0.000 1.052 233 K CA 0.976 57.402 56.287 0.233 0.000 0.948 233 K CB 0.087 32.681 32.500 0.157 0.000 0.728 233 K HN 0.671 nan 8.250 nan 0.000 0.448 234 V N -4.139 115.806 119.914 0.052 0.000 3.181 234 V HA 0.654 4.773 4.120 -0.002 0.000 0.308 234 V C -0.950 175.154 176.094 0.017 0.000 1.214 234 V CA -1.506 60.810 62.300 0.026 0.000 1.053 234 V CB 1.471 33.296 31.823 0.004 0.000 1.069 234 V HN -0.047 nan 8.190 nan 0.000 0.441 235 A N 1.407 124.235 122.820 0.014 0.000 2.440 235 A HA 0.727 5.046 4.320 -0.002 0.000 0.251 235 A C 0.106 177.692 177.584 0.004 0.000 1.089 235 A CA 0.368 52.411 52.037 0.009 0.000 0.779 235 A CB 0.059 19.065 19.000 0.010 0.000 1.022 235 A HN 2.257 nan 8.150 nan 0.000 0.492 236 V N 0.183 120.098 119.914 0.001 0.000 3.130 236 V HA 0.962 5.080 4.120 -0.002 0.000 0.310 236 V C 0.460 176.560 176.094 0.009 0.000 1.158 236 V CA -0.245 62.057 62.300 0.005 0.000 1.029 236 V CB 1.240 33.062 31.823 -0.001 0.000 1.057 236 V HN 1.309 nan 8.190 nan 0.000 0.436 237 G N 0.499 109.310 108.800 0.019 0.000 2.557 237 G HA2 0.664 4.623 3.960 -0.002 0.000 0.292 237 G HA3 0.664 4.623 3.960 -0.002 0.000 0.292 237 G C -2.656 172.257 174.900 0.021 0.000 1.237 237 G CA -1.565 43.547 45.100 0.019 0.000 0.978 237 G HN 0.769 nan 8.290 nan 0.000 0.498 238 P HA 0.026 nan 4.420 nan 0.000 0.269 238 P C -0.288 177.034 177.300 0.037 0.000 1.217 238 P CA -0.015 63.098 63.100 0.021 0.000 0.783 238 P CB 0.398 32.109 31.700 0.019 0.000 0.898 239 N N -2.342 116.383 118.700 0.041 0.000 2.776 239 N HA -0.110 4.628 4.740 -0.002 0.000 0.250 239 N C -0.695 174.870 175.510 0.091 0.000 1.112 239 N CA 1.020 54.109 53.050 0.065 0.000 0.733 239 N CB -2.309 36.218 38.487 0.066 0.000 1.097 239 N HN 0.422 nan 8.380 nan 0.000 0.558 240 T N 0.918 115.519 114.554 0.079 0.000 2.767 240 T HA 0.392 4.741 4.350 -0.002 0.000 0.288 240 T C 0.809 175.581 174.700 0.120 0.000 0.963 240 T CA -0.451 61.715 62.100 0.110 0.000 1.019 240 T CB 2.218 71.131 68.868 0.075 0.000 0.923 240 T HN -0.064 nan 8.240 nan 0.000 0.468 241 V N 5.755 125.791 119.914 0.204 0.000 2.521 241 V HA 0.077 4.196 4.120 -0.002 0.000 0.286 241 V C 0.878 177.052 176.094 0.134 0.000 1.034 241 V CA 0.149 62.554 62.300 0.175 0.000 1.045 241 V CB 0.718 32.700 31.823 0.265 0.000 0.974 241 V HN 0.884 nan 8.190 nan 0.000 0.480 242 M N 2.601 122.174 119.600 -0.046 0.000 2.740 242 M HA 0.247 4.726 4.480 -0.002 0.000 0.253 242 M C 0.671 176.811 176.300 -0.266 0.000 1.341 242 M CA 0.669 55.891 55.300 -0.130 0.000 1.176 242 M CB 0.548 33.074 32.600 -0.124 0.000 1.310 242 M HN 0.667 nan 8.290 nan 0.000 0.531 243 S N -0.779 114.689 115.700 -0.386 0.000 2.565 243 S HA 0.694 5.163 4.470 -0.002 0.000 0.269 243 S C -1.943 172.325 174.600 -0.554 0.000 1.153 243 S CA -0.636 57.292 58.200 -0.452 0.000 0.835 243 S CB 1.132 64.207 63.200 -0.208 0.000 1.122 243 S HN 0.101 nan 8.310 nan 0.000 0.462 244 F N 1.958 121.933 119.950 0.041 0.000 2.508 244 F HA 0.464 4.991 4.527 -0.001 0.000 0.325 244 F C -0.601 175.211 175.800 0.020 0.000 1.090 244 F CA -0.735 57.277 58.000 0.021 0.000 0.945 244 F CB 1.521 40.531 39.000 0.016 0.000 1.156 244 F HN 0.634 nan 8.300 nan 0.000 0.463 245 Y N 3.240 123.635 120.300 0.158 0.000 2.944 245 Y HA 0.274 4.822 4.550 -0.003 0.000 0.335 245 Y C -0.208 175.653 175.900 -0.064 0.000 1.075 245 Y CA -0.785 57.360 58.100 0.075 0.000 1.240 245 Y CB 0.015 38.536 38.460 0.101 0.000 1.167 245 Y HN 0.628 nan 8.280 nan 0.000 0.555 246 N N 2.155 120.789 118.700 -0.109 0.000 2.476 246 N HA 0.767 5.505 4.740 -0.002 0.000 0.275 246 N C -0.286 175.102 175.510 -0.203 0.000 1.190 246 N CA 0.361 53.223 53.050 -0.313 0.000 0.977 246 N CB 1.540 39.428 38.487 -0.999 0.000 1.200 246 N HN 0.695 nan 8.380 nan 0.000 0.515 247 G N -0.794 107.871 108.800 -0.225 0.000 2.342 247 G HA2 0.324 4.282 3.960 -0.002 0.000 0.297 247 G HA3 0.324 4.282 3.960 -0.002 0.000 0.297 247 G C -1.082 173.683 174.900 -0.225 0.000 1.313 247 G CA -0.271 44.662 45.100 -0.279 0.000 0.830 247 G HN 0.756 nan 8.290 nan 0.000 0.506 248 V N -1.719 118.059 119.914 -0.226 0.000 3.051 248 V HA 0.720 4.838 4.120 -0.002 0.000 0.306 248 V C 0.186 176.204 176.094 -0.127 0.000 1.083 248 V CA -0.612 61.588 62.300 -0.167 0.000 1.104 248 V CB 0.885 32.619 31.823 -0.148 0.000 1.027 248 V HN 0.727 nan 8.190 nan 0.000 0.483 249 R N 3.524 123.960 120.500 -0.106 0.000 2.288 249 R HA 0.740 5.078 4.340 -0.002 0.000 0.326 249 R C -0.251 175.991 176.300 -0.097 0.000 0.959 249 R CA -0.315 55.726 56.100 -0.098 0.000 0.834 249 R CB 1.258 31.513 30.300 -0.075 0.000 1.157 249 R HN 0.927 nan 8.270 nan 0.000 0.470 250 I N -1.889 118.610 120.570 -0.120 0.000 3.206 250 I HA 0.631 4.800 4.170 -0.002 0.000 0.313 250 I C 0.146 176.174 176.117 -0.148 0.000 1.103 250 I CA -1.084 60.147 61.300 -0.115 0.000 0.985 250 I CB 2.280 40.215 38.000 -0.108 0.000 1.240 250 I HN 0.391 nan 8.210 nan 0.000 0.464 251 T N -2.007 112.475 114.554 -0.119 0.000 2.899 251 T HA 0.316 4.664 4.350 -0.002 0.000 0.284 251 T C 0.950 175.558 174.700 -0.152 0.000 1.004 251 T CA -0.292 61.739 62.100 -0.115 0.000 1.043 251 T CB 0.763 69.606 68.868 -0.041 0.000 1.013 251 T HN 0.620 nan 8.240 nan 0.000 0.518 252 H N 0.864 119.896 119.070 -0.064 0.000 2.387 252 H HA -0.104 4.450 4.556 -0.003 0.000 0.299 252 H C 2.235 177.515 175.328 -0.081 0.000 1.099 252 H CA 2.145 58.148 56.048 -0.075 0.000 1.315 252 H CB 0.002 29.726 29.762 -0.063 0.000 1.380 252 H HN 0.678 nan 8.280 nan 0.000 0.513 253 Q N 0.620 120.450 119.800 0.049 0.000 2.061 253 Q HA -0.156 4.182 4.340 -0.002 0.000 0.204 253 Q C 2.357 178.333 176.000 -0.038 0.000 0.984 253 Q CA 1.610 57.412 55.803 -0.002 0.000 0.846 253 Q CB -0.110 28.625 28.738 -0.005 0.000 0.902 253 Q HN 0.580 nan 8.270 nan 0.000 0.421 254 E N -0.142 120.027 120.200 -0.051 0.000 2.051 254 E HA -0.185 4.163 4.350 -0.002 0.000 0.192 254 E C 1.779 178.322 176.600 -0.095 0.000 0.991 254 E CA 1.412 57.771 56.400 -0.069 0.000 0.799 254 E CB 0.086 29.743 29.700 -0.070 0.000 0.748 254 E HN 0.191 nan 8.360 nan 0.000 0.449 255 V N 1.699 121.545 119.914 -0.114 0.000 2.307 255 V HA -0.208 3.910 4.120 -0.002 0.000 0.245 255 V C 1.682 177.656 176.094 -0.200 0.000 1.045 255 V CA 2.105 64.309 62.300 -0.159 0.000 1.024 255 V CB -0.437 31.283 31.823 -0.173 0.000 0.651 255 V HN 0.291 nan 8.190 nan 0.000 0.449 256 D N 0.216 120.526 120.400 -0.150 0.000 2.277 256 D HA -0.057 4.582 4.640 -0.002 0.000 0.208 256 D C 2.132 178.335 176.300 -0.162 0.000 0.962 256 D CA 1.394 55.288 54.000 -0.178 0.000 0.865 256 D CB -0.072 40.667 40.800 -0.101 0.000 0.939 256 D HN 0.607 nan 8.370 nan 0.000 0.510 257 S N -0.036 115.591 115.700 -0.121 0.000 2.634 257 S HA 0.067 4.536 4.470 -0.002 0.000 0.221 257 S C 0.752 175.291 174.600 -0.101 0.000 0.952 257 S CA -0.665 57.478 58.200 -0.096 0.000 0.930 257 S CB 0.117 63.278 63.200 -0.064 0.000 0.780 257 S HN 0.226 nan 8.310 nan 0.000 0.498 258 R N 0.862 121.279 120.500 -0.138 0.000 2.919 258 R HA 0.514 4.853 4.340 -0.002 0.000 0.260 258 R C -1.123 175.080 176.300 -0.162 0.000 1.067 258 R CA -0.837 55.191 56.100 -0.120 0.000 1.003 258 R CB 0.521 30.761 30.300 -0.100 0.000 1.192 258 R HN 0.218 nan 8.270 nan 0.000 0.488 259 D N 0.194 120.534 120.400 -0.099 0.000 2.354 259 D HA -0.039 4.600 4.640 -0.002 0.000 0.247 259 D C 0.312 176.570 176.300 -0.070 0.000 1.138 259 D CA -0.541 53.416 54.000 -0.072 0.000 0.958 259 D CB 0.689 41.497 40.800 0.014 0.000 1.144 259 D HN 0.669 nan 8.370 nan 0.000 0.458 260 W N 0.669 121.949 121.300 -0.032 0.000 2.350 260 W HA -0.109 4.550 4.660 -0.002 0.000 0.289 260 W C 2.625 179.152 176.519 0.012 0.000 1.215 260 W CA 1.447 58.771 57.345 -0.036 0.000 1.236 260 W CB -0.214 29.207 29.460 -0.063 0.000 1.130 260 W HN 0.661 nan 8.180 nan 0.000 0.541 261 A N -0.478 122.493 122.820 0.250 0.000 2.131 261 A HA -0.133 4.185 4.320 -0.002 0.000 0.220 261 A C 1.741 179.408 177.584 0.140 0.000 1.158 261 A CA 1.120 53.270 52.037 0.189 0.000 0.665 261 A CB -0.700 18.377 19.000 0.129 0.000 0.795 261 A HN 0.366 nan 8.150 nan 0.000 0.460 262 L N -1.059 120.218 121.223 0.090 0.000 2.607 262 L HA 0.132 4.470 4.340 -0.002 0.000 0.228 262 L C 0.500 177.397 176.870 0.044 0.000 1.123 262 L CA 0.032 54.898 54.840 0.044 0.000 0.890 262 L CB -0.043 42.011 42.059 -0.009 0.000 1.103 262 L HN 0.225 nan 8.230 nan 0.000 0.468 263 N N 0.097 118.856 118.700 0.097 0.000 2.338 263 N HA 0.124 4.863 4.740 -0.002 0.000 0.251 263 N C 1.483 177.182 175.510 0.315 0.000 1.199 263 N CA 0.208 53.306 53.050 0.081 0.000 0.879 263 N CB 1.059 39.402 38.487 -0.239 0.000 1.159 263 N HN 0.112 nan 8.380 nan 0.000 0.514 264 G N 0.842 109.825 108.800 0.305 0.000 2.422 264 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.218 264 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.218 264 G C 1.263 176.346 174.900 0.305 0.000 1.146 264 G CA 0.604 45.920 45.100 0.361 0.000 0.769 264 G HN 0.235 nan 8.290 nan 0.000 0.547 265 N N 0.156 118.984 118.700 0.212 0.000 2.187 265 N HA 0.091 4.830 4.740 -0.002 0.000 0.212 265 N C 0.409 176.022 175.510 0.171 0.000 1.152 265 N CA 0.212 53.386 53.050 0.206 0.000 0.872 265 N CB 0.591 39.169 38.487 0.152 0.000 1.025 265 N HN 0.325 nan 8.380 nan 0.000 0.514 266 T N -0.098 114.513 114.554 0.095 0.000 2.901 266 T HA 0.393 4.742 4.350 -0.002 0.000 0.301 266 T C 0.034 174.665 174.700 -0.116 0.000 1.012 266 T CA -0.466 61.627 62.100 -0.012 0.000 1.135 266 T CB 1.385 70.224 68.868 -0.048 0.000 0.936 266 T HN 0.008 nan 8.240 nan 0.000 0.539 267 L N 2.155 123.215 121.223 -0.271 0.000 2.438 267 L HA 0.562 4.901 4.340 -0.002 0.000 0.270 267 L C -0.308 176.346 176.870 -0.359 0.000 0.972 267 L CA -0.437 54.105 54.840 -0.496 0.000 0.831 267 L CB 2.291 43.709 42.059 -1.068 0.000 1.273 267 L HN 0.790 nan 8.230 nan 0.000 0.405 268 S N 4.284 119.832 115.700 -0.254 0.000 2.533 268 S HA 0.212 4.681 4.470 -0.002 0.000 0.282 268 S C 0.682 175.188 174.600 -0.157 0.000 1.304 268 S CA -0.250 57.873 58.200 -0.129 0.000 1.063 268 S CB 1.045 64.274 63.200 0.048 0.000 0.881 268 S HN 0.721 nan 8.310 nan 0.000 0.493 269 L N 3.004 124.158 121.223 -0.114 0.000 2.269 269 L HA 0.315 4.654 4.340 -0.002 0.000 0.200 269 L C 0.321 177.187 176.870 -0.007 0.000 1.069 269 L CA 1.443 56.237 54.840 -0.077 0.000 0.804 269 L CB -0.141 41.876 42.059 -0.071 0.000 0.987 269 L HN 0.829 nan 8.230 nan 0.000 0.468 270 D N -3.777 116.646 120.400 0.038 0.000 3.103 270 D HA 0.139 4.778 4.640 -0.002 0.000 0.337 270 D C 0.530 176.927 176.300 0.162 0.000 1.356 270 D CA -0.411 53.632 54.000 0.071 0.000 0.951 270 D CB -0.125 40.703 40.800 0.046 0.000 1.438 270 D HN -0.260 nan 8.370 nan 0.000 0.562 271 E N -0.358 119.900 120.200 0.096 0.000 2.347 271 E HA -0.019 4.329 4.350 -0.002 0.000 0.196 271 E C 0.782 177.478 176.600 0.160 0.000 1.008 271 E CA 0.837 57.274 56.400 0.062 0.000 0.852 271 E CB 0.064 29.760 29.700 -0.007 0.000 0.783 271 E HN 0.565 nan 8.360 nan 0.000 0.505 272 E N -0.451 119.846 120.200 0.161 0.000 2.473 272 E HA 0.091 4.440 4.350 -0.002 0.000 0.204 272 E C -0.127 176.510 176.600 0.063 0.000 0.994 272 E CA 0.298 56.778 56.400 0.133 0.000 0.945 272 E CB 0.882 30.616 29.700 0.055 0.000 0.990 272 E HN -0.087 nan 8.360 nan 0.000 0.493 273 T N 1.047 115.591 114.554 -0.017 0.000 2.921 273 T HA 0.377 4.726 4.350 -0.002 0.000 0.297 273 T C -0.728 173.780 174.700 -0.321 0.000 1.013 273 T CA -0.505 61.499 62.100 -0.160 0.000 0.990 273 T CB 2.629 71.451 68.868 -0.077 0.000 1.023 273 T HN -0.227 nan 8.240 nan 0.000 0.447 274 V N 3.919 123.602 119.914 -0.386 0.000 2.555 274 V HA 0.531 4.649 4.120 -0.002 0.000 0.302 274 V C -0.151 175.812 176.094 -0.217 0.000 1.038 274 V CA -0.892 61.196 62.300 -0.354 0.000 0.887 274 V CB 1.721 33.303 31.823 -0.403 0.000 0.991 274 V HN 0.795 nan 8.190 nan 0.000 0.434 275 I N 3.860 124.316 120.570 -0.190 0.000 2.365 275 I HA 0.425 4.594 4.170 -0.002 0.000 0.291 275 I C -0.481 175.588 176.117 -0.081 0.000 1.004 275 I CA 0.118 61.343 61.300 -0.125 0.000 1.311 275 I CB 1.383 39.323 38.000 -0.099 0.000 1.401 275 I HN 0.596 nan 8.210 nan 0.000 0.491 276 D N 4.732 125.091 120.400 -0.069 0.000 2.671 276 D HA 0.455 5.093 4.640 -0.002 0.000 0.232 276 D C -1.211 175.025 176.300 -0.106 0.000 1.114 276 D CA -0.321 53.651 54.000 -0.047 0.000 0.858 276 D CB 2.591 43.349 40.800 -0.070 0.000 1.544 276 D HN 0.082 nan 8.370 nan 0.000 0.471 277 V N 4.741 124.585 119.914 -0.115 0.000 2.250 277 V HA 0.375 4.493 4.120 -0.002 0.000 0.268 277 V C -2.090 173.938 176.094 -0.110 0.000 1.043 277 V CA -1.235 60.907 62.300 -0.263 0.000 0.814 277 V CB 0.903 32.393 31.823 -0.554 0.000 1.072 277 V HN 0.442 nan 8.190 nan 0.000 0.451 278 P HA 0.248 nan 4.420 nan 0.000 0.277 278 P C -0.023 177.291 177.300 0.024 0.000 1.240 278 P CA -0.404 62.702 63.100 0.010 0.000 0.798 278 P CB 0.988 32.700 31.700 0.020 0.000 0.979 279 E N 2.401 122.601 120.200 -0.001 0.000 2.481 279 E HA -0.047 4.302 4.350 -0.002 0.000 0.263 279 E C -1.414 175.097 176.600 -0.148 0.000 0.992 279 E CA -0.772 55.603 56.400 -0.042 0.000 0.938 279 E CB 0.014 29.701 29.700 -0.023 0.000 0.933 279 E HN 0.413 nan 8.360 nan 0.000 0.453 280 P HA 0.038 nan 4.420 nan 0.000 0.263 280 P C -0.082 177.129 177.300 -0.149 0.000 1.448 280 P CA 0.284 63.264 63.100 -0.200 0.000 0.983 280 P CB 0.080 31.638 31.700 -0.238 0.000 1.481 281 Y N 1.475 121.770 120.300 -0.009 0.000 2.583 281 Y HA -0.065 4.484 4.550 -0.002 0.000 0.293 281 Y C 2.179 178.085 175.900 0.011 0.000 1.157 281 Y CA 0.294 58.383 58.100 -0.018 0.000 1.315 281 Y CB -0.557 37.767 38.460 -0.226 0.000 1.021 281 Y HN 0.105 nan 8.280 nan 0.000 0.536 282 N N -0.069 118.710 118.700 0.132 0.000 2.550 282 N HA -0.154 4.585 4.740 -0.002 0.000 0.186 282 N C -0.236 175.423 175.510 0.249 0.000 1.110 282 N CA 0.491 53.647 53.050 0.176 0.000 0.912 282 N CB -0.595 37.973 38.487 0.135 0.000 0.968 282 N HN 0.453 nan 8.380 nan 0.000 0.448 283 H N 0.326 119.488 119.070 0.153 0.000 2.467 283 H HA 0.267 4.822 4.556 -0.003 0.000 0.326 283 H C 1.471 176.903 175.328 0.173 0.000 1.094 283 H CA -0.743 55.386 56.048 0.135 0.000 1.253 283 H CB 1.725 31.532 29.762 0.074 0.000 1.439 283 H HN -0.098 nan 8.280 nan 0.000 0.479 284 V N 1.778 121.877 119.914 0.309 0.000 2.720 284 V HA -0.182 3.936 4.120 -0.002 0.000 0.256 284 V C 1.802 178.108 176.094 0.353 0.000 1.082 284 V CA 1.803 64.276 62.300 0.287 0.000 1.101 284 V CB -0.736 31.157 31.823 0.118 0.000 0.693 284 V HN 0.774 nan 8.190 nan 0.000 0.479 285 S N -0.395 115.663 115.700 0.597 0.000 2.447 285 S HA -0.052 4.416 4.470 -0.002 0.000 0.233 285 S C 1.834 176.502 174.600 0.113 0.000 1.006 285 S CA 0.904 59.208 58.200 0.174 0.000 0.957 285 S CB -0.327 62.784 63.200 -0.147 0.000 0.773 285 S HN 0.619 nan 8.310 nan 0.000 0.507 286 K N -0.507 120.003 120.400 0.184 0.000 2.348 286 K HA 0.305 4.623 4.320 -0.002 0.000 0.194 286 K C -0.674 176.165 176.600 0.399 0.000 1.052 286 K CA 0.259 56.669 56.287 0.205 0.000 1.004 286 K CB 0.356 32.922 32.500 0.109 0.000 0.873 286 K HN 0.577 nan 8.250 nan 0.000 0.523 287 Y N 0.258 120.704 120.300 0.242 0.000 2.358 287 Y HA 0.164 4.712 4.550 -0.003 0.000 0.324 287 Y C -0.350 175.655 175.900 0.175 0.000 1.123 287 Y CA -1.445 56.776 58.100 0.202 0.000 1.067 287 Y CB 1.001 39.579 38.460 0.197 0.000 1.230 287 Y HN 0.117 nan 8.280 nan 0.000 0.429 288 C N 2.687 121.723 119.300 -0.439 0.000 3.596 288 C HA 0.705 5.164 4.460 -0.002 0.000 0.268 288 C C 1.607 176.367 174.990 -0.383 0.000 1.912 288 C CA 0.332 59.164 59.018 -0.310 0.000 1.721 288 C CB -0.521 27.182 27.740 -0.060 0.000 3.328 288 C HN 0.937 nan 8.230 nan 0.000 0.500 289 A N 1.841 124.209 122.820 -0.753 0.000 2.015 289 A HA 0.367 4.686 4.320 -0.002 0.000 0.219 289 A C 1.193 178.770 177.584 -0.012 0.000 1.163 289 A CA 1.668 53.565 52.037 -0.233 0.000 0.646 289 A CB -0.385 18.582 19.000 -0.055 0.000 0.806 289 A HN 1.300 nan 8.150 nan 0.000 0.448 290 S N -2.800 112.756 115.700 -0.241 0.000 2.579 290 S HA 0.686 5.155 4.470 -0.002 0.000 0.272 290 S C -0.394 174.245 174.600 0.064 0.000 1.141 290 S CA -0.630 57.577 58.200 0.013 0.000 0.843 290 S CB 1.166 64.296 63.200 -0.117 0.000 1.122 290 S HN 0.181 nan 8.310 nan 0.000 0.468 291 L N 0.791 122.007 121.223 -0.012 0.000 3.259 291 L HA 0.388 4.727 4.340 -0.002 0.000 0.292 291 L C 1.998 178.650 176.870 -0.364 0.000 1.219 291 L CA -0.014 54.701 54.840 -0.208 0.000 1.035 291 L CB 0.138 42.103 42.059 -0.156 0.000 1.424 291 L HN 0.956 nan 8.230 nan 0.000 0.603 292 G N 0.248 108.907 108.800 -0.234 0.000 2.471 292 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.219 292 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.219 292 G C 1.330 176.014 174.900 -0.359 0.000 1.125 292 G CA 0.678 45.664 45.100 -0.190 0.000 0.775 292 G HN 0.607 nan 8.290 nan 0.000 0.548 293 H N -0.120 118.542 119.070 -0.680 0.000 2.563 293 H HA 0.195 4.749 4.556 -0.002 0.000 0.272 293 H C 1.314 176.587 175.328 -0.092 0.000 1.005 293 H CA 0.707 56.473 56.048 -0.470 0.000 1.171 293 H CB 0.107 29.608 29.762 -0.434 0.000 1.351 293 H HN 0.179 nan 8.280 nan 0.000 0.602 294 K N 1.010 121.132 120.400 -0.463 0.000 2.393 294 K HA 0.257 4.576 4.320 -0.002 0.000 0.193 294 K C 0.677 177.208 176.600 -0.116 0.000 1.026 294 K CA 0.301 56.431 56.287 -0.260 0.000 1.064 294 K CB 0.507 32.812 32.500 -0.326 0.000 0.833 294 K HN 0.291 nan 8.250 nan 0.000 0.521 295 A N 2.486 125.277 122.820 -0.049 0.000 2.409 295 A HA 0.172 4.491 4.320 -0.002 0.000 0.267 295 A C 0.168 177.834 177.584 0.136 0.000 1.127 295 A CA -0.376 51.652 52.037 -0.016 0.000 0.795 295 A CB 0.068 19.069 19.000 0.002 0.000 1.061 295 A HN 0.131 nan 8.150 nan 0.000 0.502 296 N N 0.719 119.415 118.700 -0.006 0.000 2.424 296 N HA 0.157 4.895 4.740 -0.002 0.000 0.257 296 N C -0.114 175.318 175.510 -0.130 0.000 1.250 296 N CA 0.006 53.042 53.050 -0.023 0.000 0.946 296 N CB 0.444 38.831 38.487 -0.167 0.000 1.175 296 N HN 0.861 nan 8.380 nan 0.000 0.477 297 H N -0.904 117.820 119.070 -0.577 0.000 2.562 297 H HA 0.394 4.949 4.556 -0.003 0.000 0.352 297 H C -0.686 174.357 175.328 -0.474 0.000 1.125 297 H CA 0.055 55.616 56.048 -0.812 0.000 1.379 297 H CB 0.675 29.736 29.762 -1.169 0.000 1.464 297 H HN 0.313 nan 8.280 nan 0.000 0.563 298 S N 3.714 118.566 115.700 -1.413 0.000 2.536 298 S HA 0.215 4.683 4.470 -0.002 0.000 0.271 298 S C -0.150 173.691 174.600 -1.265 0.000 1.134 298 S CA -0.760 56.778 58.200 -1.103 0.000 0.897 298 S CB 0.367 63.262 63.200 -0.507 0.000 1.094 298 S HN 0.632 nan 8.310 nan 0.000 0.473 299 F N 2.141 121.634 119.950 -0.761 0.000 2.748 299 F HA 0.101 4.626 4.527 -0.002 0.000 0.299 299 F C 1.863 177.320 175.800 -0.571 0.000 1.154 299 F CA 0.687 58.239 58.000 -0.747 0.000 1.446 299 F CB 0.394 38.564 39.000 -1.383 0.000 1.112 299 F HN 0.657 nan 8.300 nan 0.000 0.584 300 T N -0.854 113.554 114.554 -0.245 0.000 3.427 300 T HA 0.337 4.686 4.350 -0.002 0.000 0.306 300 T C -2.466 172.148 174.700 -0.145 0.000 1.733 300 T CA -1.890 60.143 62.100 -0.111 0.000 1.599 300 T CB 0.268 69.133 68.868 -0.004 0.000 0.964 300 T HN -0.194 nan 8.240 nan 0.000 0.701 301 P HA 0.339 nan 4.420 nan 0.000 0.276 301 P C -0.034 177.186 177.300 -0.133 0.000 1.252 301 P CA -0.521 62.463 63.100 -0.194 0.000 0.802 301 P CB 0.985 32.551 31.700 -0.223 0.000 1.035 302 N N -1.082 117.533 118.700 -0.141 0.000 2.236 302 N HA 0.097 4.835 4.740 -0.002 0.000 0.196 302 N C -0.264 175.182 175.510 -0.107 0.000 1.114 302 N CA -0.030 52.956 53.050 -0.107 0.000 0.859 302 N CB -0.401 38.026 38.487 -0.101 0.000 0.982 302 N HN 0.197 nan 8.380 nan 0.000 0.493 303 C N 0.272 119.487 119.300 -0.142 0.000 3.080 303 C HA 0.782 5.240 4.460 -0.002 0.000 0.307 303 C C -0.320 174.558 174.990 -0.186 0.000 1.311 303 C CA -1.225 57.702 59.018 -0.151 0.000 1.533 303 C CB 1.083 28.710 27.740 -0.189 0.000 1.970 303 C HN 0.442 nan 8.230 nan 0.000 0.467 304 I N -1.539 118.932 120.570 -0.166 0.000 3.042 304 I HA 0.766 4.934 4.170 -0.002 0.000 0.310 304 I C -1.139 174.857 176.117 -0.201 0.000 1.117 304 I CA -0.587 60.612 61.300 -0.168 0.000 1.003 304 I CB 0.953 38.938 38.000 -0.026 0.000 1.228 304 I HN 0.344 nan 8.210 nan 0.000 0.443 305 F N 1.332 121.311 119.950 0.048 0.000 2.399 305 F HA 0.575 5.100 4.527 -0.002 0.000 0.342 305 F C 0.258 176.104 175.800 0.076 0.000 1.106 305 F CA 0.281 58.314 58.000 0.056 0.000 1.196 305 F CB 0.610 39.618 39.000 0.014 0.000 1.163 305 F HN 0.489 nan 8.300 nan 0.000 0.547 306 D N 1.313 121.903 120.400 0.317 0.000 2.596 306 D HA 0.357 4.996 4.640 -0.002 0.000 0.234 306 D C -0.749 175.714 176.300 0.273 0.000 1.181 306 D CA -0.581 53.569 54.000 0.250 0.000 0.856 306 D CB 1.752 42.690 40.800 0.230 0.000 1.498 306 D HN 0.112 nan 8.370 nan 0.000 0.446 307 M N 1.465 121.197 119.600 0.220 0.000 2.248 307 M HA 0.269 4.748 4.480 -0.002 0.000 0.337 307 M C -0.328 176.160 176.300 0.313 0.000 1.121 307 M CA 0.144 55.572 55.300 0.212 0.000 1.155 307 M CB -0.201 32.478 32.600 0.132 0.000 1.514 307 M HN 0.391 nan 8.290 nan 0.000 0.452 308 F N 0.868 120.900 119.950 0.136 0.000 2.596 308 F HA 0.499 5.025 4.527 -0.002 0.000 0.311 308 F C -1.220 174.595 175.800 0.025 0.000 1.116 308 F CA -0.833 57.251 58.000 0.139 0.000 0.957 308 F CB 1.403 40.582 39.000 0.298 0.000 1.250 308 F HN 0.193 nan 8.300 nan 0.000 0.444 309 V N 5.875 125.445 119.914 -0.573 0.000 2.328 309 V HA 0.275 4.393 4.120 -0.002 0.000 0.278 309 V C -0.388 175.411 176.094 -0.491 0.000 1.021 309 V CA -0.497 61.488 62.300 -0.525 0.000 0.838 309 V CB 0.786 31.988 31.823 -1.035 0.000 0.999 309 V HN 0.663 nan 8.190 nan 0.000 0.447 310 H N 8.244 127.227 119.070 -0.144 0.000 2.457 310 H HA 0.392 4.946 4.556 -0.003 0.000 0.335 310 H C -1.826 173.285 175.328 -0.362 0.000 1.115 310 H CA -2.022 53.911 56.048 -0.192 0.000 1.219 310 H CB 2.939 32.675 29.762 -0.043 0.000 1.471 310 H HN 0.320 nan 8.280 nan 0.000 0.491 311 P HA -0.074 nan 4.420 nan 0.000 0.223 311 P C 1.318 178.561 177.300 -0.095 0.000 1.151 311 P CA 0.872 63.699 63.100 -0.456 0.000 0.787 311 P CB 0.731 31.968 31.700 -0.772 0.000 0.788 312 R N -0.664 119.780 120.500 -0.093 0.000 2.087 312 R HA 0.112 4.451 4.340 -0.002 0.000 0.216 312 R C 2.130 178.247 176.300 -0.305 0.000 1.114 312 R CA 0.642 56.577 56.100 -0.274 0.000 1.002 312 R CB -0.442 29.512 30.300 -0.577 0.000 0.903 312 R HN 0.061 nan 8.270 nan 0.000 0.445 313 F N 0.815 120.753 119.950 -0.019 0.000 2.615 313 F HA 0.265 4.791 4.527 -0.002 0.000 0.297 313 F C 1.516 177.290 175.800 -0.044 0.000 1.124 313 F CA 0.304 58.200 58.000 -0.173 0.000 1.451 313 F CB 0.311 39.118 39.000 -0.320 0.000 1.103 313 F HN 0.411 nan 8.300 nan 0.000 0.569 314 G N 0.822 109.792 108.800 0.283 0.000 2.584 314 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.229 314 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.229 314 G C -2.797 172.217 174.900 0.190 0.000 1.320 314 G CA -0.854 44.439 45.100 0.321 0.000 0.891 314 G HN -0.002 nan 8.290 nan 0.000 0.573 315 P HA 0.480 nan 4.420 nan 0.000 0.276 315 P C 0.205 177.574 177.300 0.115 0.000 1.264 315 P CA 0.467 63.623 63.100 0.093 0.000 0.769 315 P CB 0.125 31.863 31.700 0.063 0.000 0.840 316 I N -0.154 120.516 120.570 0.167 0.000 3.631 316 I HA 0.643 4.811 4.170 -0.002 0.000 0.294 316 I C -0.706 175.535 176.117 0.206 0.000 1.154 316 I CA -1.608 59.788 61.300 0.160 0.000 1.092 316 I CB 1.746 39.848 38.000 0.171 0.000 1.367 316 I HN -0.049 nan 8.210 nan 0.000 0.470 317 K N 0.448 120.973 120.400 0.208 0.000 2.281 317 K HA 0.686 5.004 4.320 -0.002 0.000 0.242 317 K C -1.168 175.660 176.600 0.380 0.000 0.971 317 K CA -0.694 55.745 56.287 0.254 0.000 0.834 317 K CB 2.237 34.789 32.500 0.086 0.000 1.181 317 K HN 0.885 nan 8.250 nan 0.000 0.435 318 C N -0.513 119.027 119.300 0.401 0.000 2.913 318 C HA 0.695 5.153 4.460 -0.002 0.000 0.322 318 C C -0.185 174.970 174.990 0.274 0.000 1.292 318 C CA -1.130 58.075 59.018 0.312 0.000 1.649 318 C CB 0.079 27.945 27.740 0.210 0.000 2.139 318 C HN 0.739 nan 8.230 nan 0.000 0.475 319 I N 1.974 122.613 120.570 0.115 0.000 2.321 319 I HA 0.510 4.678 4.170 -0.002 0.000 0.291 319 I C 0.238 176.346 176.117 -0.015 0.000 0.998 319 I CA -0.057 61.249 61.300 0.010 0.000 1.227 319 I CB 0.898 38.864 38.000 -0.057 0.000 1.368 319 I HN 0.748 nan 8.210 nan 0.000 0.466 320 R N 4.557 125.055 120.500 -0.004 0.000 2.621 320 R HA 0.434 4.773 4.340 -0.002 0.000 0.292 320 R C -0.383 175.911 176.300 -0.011 0.000 0.969 320 R CA -0.498 55.620 56.100 0.030 0.000 0.887 320 R CB 1.801 32.157 30.300 0.094 0.000 1.180 320 R HN 0.764 nan 8.270 nan 0.000 0.450 321 T N 1.664 116.214 114.554 -0.006 0.000 2.926 321 T HA 0.087 4.436 4.350 -0.002 0.000 0.307 321 T C 1.109 175.804 174.700 -0.008 0.000 1.059 321 T CA -0.576 61.510 62.100 -0.024 0.000 1.122 321 T CB 1.016 69.872 68.868 -0.020 0.000 0.972 321 T HN 0.674 nan 8.240 nan 0.000 0.545 322 L N 1.121 122.331 121.223 -0.023 0.000 2.416 322 L HA 0.370 4.708 4.340 -0.002 0.000 0.216 322 L C 0.816 177.684 176.870 -0.004 0.000 1.098 322 L CA 0.199 55.033 54.840 -0.011 0.000 0.840 322 L CB -0.055 41.989 42.059 -0.024 0.000 0.981 322 L HN 0.903 nan 8.230 nan 0.000 0.462 323 R N -0.782 119.712 120.500 -0.010 0.000 2.795 323 R HA 0.747 5.086 4.340 -0.002 0.000 0.268 323 R C -0.661 175.635 176.300 -0.007 0.000 1.041 323 R CA -0.434 55.663 56.100 -0.005 0.000 0.927 323 R CB 0.487 30.781 30.300 -0.010 0.000 1.235 323 R HN -0.075 nan 8.270 nan 0.000 0.463 324 A N 0.871 123.689 122.820 -0.002 0.000 2.520 324 A HA 0.423 4.741 4.320 -0.002 0.000 0.235 324 A C -0.168 177.410 177.584 -0.010 0.000 1.065 324 A CA -0.044 51.991 52.037 -0.002 0.000 0.764 324 A CB 0.255 19.256 19.000 0.002 0.000 1.002 324 A HN 0.369 nan 8.150 nan 0.000 0.502 325 V N 2.456 122.363 119.914 -0.011 0.000 2.789 325 V HA 0.311 4.429 4.120 -0.002 0.000 0.311 325 V C 0.072 176.163 176.094 -0.005 0.000 1.073 325 V CA -0.688 61.602 62.300 -0.017 0.000 0.921 325 V CB 1.881 33.684 31.823 -0.034 0.000 1.009 325 V HN 1.064 nan 8.190 nan 0.000 0.426 326 E N 1.627 121.828 120.200 0.002 0.000 2.314 326 E HA 0.624 4.973 4.350 -0.002 0.000 0.262 326 E C 0.094 176.713 176.600 0.031 0.000 1.093 326 E CA -0.443 55.967 56.400 0.016 0.000 0.908 326 E CB 1.325 31.037 29.700 0.020 0.000 1.091 326 E HN 0.890 nan 8.360 nan 0.000 0.425 327 A N 2.317 125.161 122.820 0.040 0.000 2.540 327 A HA -0.000 4.318 4.320 -0.002 0.000 0.239 327 A C 0.130 177.776 177.584 0.103 0.000 1.061 327 A CA 0.191 52.268 52.037 0.068 0.000 0.758 327 A CB -0.027 19.005 19.000 0.053 0.000 0.991 327 A HN 0.843 nan 8.150 nan 0.000 0.502 328 D N -0.410 120.096 120.400 0.176 0.000 3.076 328 D HA -0.161 4.478 4.640 -0.002 0.000 0.218 328 D C 0.251 176.708 176.300 0.262 0.000 1.156 328 D CA 1.623 55.775 54.000 0.253 0.000 0.921 328 D CB -1.176 39.737 40.800 0.188 0.000 1.113 328 D HN 0.937 nan 8.370 nan 0.000 0.418 329 E N 1.072 121.362 120.200 0.149 0.000 2.354 329 E HA 0.197 4.545 4.350 -0.002 0.000 0.269 329 E C 0.002 176.589 176.600 -0.021 0.000 1.036 329 E CA -0.346 56.101 56.400 0.079 0.000 0.876 329 E CB 0.885 30.588 29.700 0.005 0.000 1.009 329 E HN 0.142 nan 8.360 nan 0.000 0.416 330 E N 4.164 124.248 120.200 -0.193 0.000 2.316 330 E HA 0.127 4.475 4.350 -0.002 0.000 0.275 330 E C -0.735 175.596 176.600 -0.448 0.000 1.029 330 E CA -0.412 55.560 56.400 -0.714 0.000 0.871 330 E CB 0.635 29.828 29.700 -0.845 0.000 1.022 330 E HN 0.461 nan 8.360 nan 0.000 0.418 331 L N 4.436 125.376 121.223 -0.472 0.000 2.305 331 L HA 0.327 4.666 4.340 -0.002 0.000 0.281 331 L C 0.337 177.026 176.870 -0.301 0.000 1.085 331 L CA -0.415 54.237 54.840 -0.314 0.000 0.813 331 L CB 1.036 42.935 42.059 -0.266 0.000 1.157 331 L HN 0.643 nan 8.230 nan 0.000 0.436 332 T N 0.220 114.621 114.554 -0.254 0.000 2.906 332 T HA 0.776 5.125 4.350 -0.002 0.000 0.295 332 T C -0.476 174.075 174.700 -0.248 0.000 1.061 332 T CA -0.788 61.163 62.100 -0.250 0.000 1.000 332 T CB 2.121 70.819 68.868 -0.283 0.000 1.103 332 T HN 0.389 nan 8.240 nan 0.000 0.486 333 V N -1.290 118.487 119.914 -0.228 0.000 2.962 333 V HA 0.951 5.069 4.120 -0.002 0.000 0.313 333 V C 0.113 176.115 176.094 -0.154 0.000 1.099 333 V CA -1.535 60.611 62.300 -0.256 0.000 0.971 333 V CB 1.244 32.759 31.823 -0.513 0.000 1.028 333 V HN 1.415 nan 8.190 nan 0.000 0.430 334 A N 2.364 125.117 122.820 -0.111 0.000 2.396 334 A HA 0.511 4.829 4.320 -0.002 0.000 0.279 334 A C 0.403 178.219 177.584 0.387 0.000 1.165 334 A CA -0.251 51.803 52.037 0.028 0.000 0.824 334 A CB -0.375 18.642 19.000 0.029 0.000 1.100 334 A HN 0.875 nan 8.150 nan 0.000 0.516 335 Y N 2.369 122.884 120.300 0.359 0.000 2.333 335 Y HA 0.012 4.561 4.550 -0.002 0.000 0.290 335 Y C 2.092 177.844 175.900 -0.248 0.000 1.144 335 Y CA 0.731 58.822 58.100 -0.015 0.000 1.228 335 Y CB -0.769 37.446 38.460 -0.409 0.000 0.985 335 Y HN 1.092 nan 8.280 nan 0.000 0.542 336 G N -0.679 108.172 108.800 0.085 0.000 2.272 336 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.280 336 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.280 336 G C -0.469 174.430 174.900 -0.001 0.000 1.067 336 G CA -0.171 44.968 45.100 0.064 0.000 0.902 336 G HN 0.218 nan 8.290 nan 0.000 0.500 337 Y N -0.033 120.309 120.300 0.071 0.000 2.326 337 Y HA 0.425 4.974 4.550 -0.003 0.000 0.333 337 Y C 0.941 176.867 175.900 0.042 0.000 1.240 337 Y CA -1.442 56.639 58.100 -0.032 0.000 1.365 337 Y CB 0.623 38.840 38.460 -0.405 0.000 1.289 337 Y HN 0.218 nan 8.280 nan 0.000 0.548 338 D N 1.164 121.713 120.400 0.248 0.000 2.358 338 D HA 0.011 4.649 4.640 -0.002 0.000 0.258 338 D C 0.440 176.911 176.300 0.286 0.000 1.223 338 D CA 0.447 54.542 54.000 0.158 0.000 0.886 338 D CB 0.151 41.025 40.800 0.122 0.000 1.120 338 D HN 0.662 nan 8.370 nan 0.000 0.482 339 H N 1.324 120.501 119.070 0.179 0.000 2.548 339 H HA 0.086 4.641 4.556 -0.002 0.000 0.265 339 H C 0.336 175.726 175.328 0.104 0.000 0.969 339 H CA -0.088 56.058 56.048 0.164 0.000 1.155 339 H CB 0.698 30.566 29.762 0.176 0.000 1.394 339 H HN 0.146 nan 8.280 nan 0.000 0.570 340 S N 1.629 117.446 115.700 0.195 0.000 2.440 340 S HA 0.187 4.656 4.470 -0.002 0.000 0.142 340 S C -2.575 172.077 174.600 0.088 0.000 1.578 340 S CA -1.294 56.979 58.200 0.121 0.000 1.260 340 S CB 0.199 63.460 63.200 0.102 0.000 1.407 340 S HN 0.115 nan 8.310 nan 0.000 0.392 348 E N 1.903 122.168 120.200 0.108 0.000 1.791 348 E HA 0.560 4.909 4.350 -0.002 0.000 0.263 348 E C -0.756 175.877 176.600 0.054 0.000 1.213 348 E CA 0.122 56.609 56.400 0.144 0.000 0.991 348 E CB -0.509 29.289 29.700 0.164 0.000 1.068 348 E HN 0.657 nan 8.360 nan 0.000 0.417 349 A N 4.532 127.192 122.820 -0.268 0.000 2.612 349 A HA 0.630 4.948 4.320 -0.002 0.000 0.293 349 A C -2.800 173.889 177.584 -1.492 0.000 1.075 349 A CA -1.463 49.907 52.037 -1.111 0.000 0.680 349 A CB 1.226 19.780 19.000 -0.743 0.000 1.279 349 A HN 0.409 nan 8.150 nan 0.000 0.411 350 P HA 0.405 nan 4.420 nan 0.000 0.273 350 P C 0.934 177.754 177.300 -0.800 0.000 1.250 350 P CA 0.817 63.138 63.100 -1.299 0.000 0.793 350 P CB 0.415 31.504 31.700 -1.018 0.000 1.011 351 E N 1.718 121.664 120.200 -0.423 0.000 2.072 351 E HA -0.164 4.184 4.350 -0.002 0.000 0.191 351 E C 1.839 178.338 176.600 -0.168 0.000 0.985 351 E CA 1.744 58.015 56.400 -0.215 0.000 0.801 351 E CB -1.695 27.974 29.700 -0.052 0.000 0.750 351 E HN 0.788 nan 8.360 nan 0.000 0.452 352 W N -0.659 120.633 121.300 -0.014 0.000 2.350 352 W HA -0.190 4.468 4.660 -0.003 0.000 0.289 352 W C 2.072 178.620 176.519 0.050 0.000 1.215 352 W CA 1.089 58.446 57.345 0.020 0.000 1.236 352 W CB -0.845 28.631 29.460 0.026 0.000 1.130 352 W HN 0.394 nan 8.180 nan 0.000 0.541 353 Y N 2.164 121.787 120.300 -1.128 0.000 2.243 353 Y HA -0.135 4.414 4.550 -0.002 0.000 0.293 353 Y C 2.970 178.653 175.900 -0.362 0.000 1.124 353 Y CA 2.494 60.000 58.100 -0.989 0.000 1.159 353 Y CB -0.629 36.958 38.460 -1.455 0.000 1.008 353 Y HN -0.073 nan 8.280 nan 0.000 0.527 354 Q N -0.546 119.167 119.800 -0.145 0.000 2.096 354 Q HA -0.194 4.145 4.340 -0.002 0.000 0.204 354 Q C 2.283 178.234 176.000 -0.083 0.000 0.982 354 Q CA 2.011 57.761 55.803 -0.088 0.000 0.850 354 Q CB -0.327 28.348 28.738 -0.104 0.000 0.901 354 Q HN 0.386 nan 8.270 nan 0.000 0.422 355 V N 1.074 120.959 119.914 -0.049 0.000 2.220 355 V HA -0.312 3.806 4.120 -0.002 0.000 0.246 355 V C 2.250 178.352 176.094 0.014 0.000 1.049 355 V CA 2.275 64.575 62.300 0.000 0.000 1.003 355 V CB -0.660 31.194 31.823 0.052 0.000 0.634 355 V HN 0.415 nan 8.190 nan 0.000 0.444 356 E N 0.094 120.332 120.200 0.063 0.000 2.114 356 E HA -0.288 4.060 4.350 -0.002 0.000 0.199 356 E C 1.954 178.606 176.600 0.086 0.000 1.008 356 E CA 1.870 58.358 56.400 0.147 0.000 0.810 356 E CB -0.460 29.397 29.700 0.261 0.000 0.739 356 E HN 0.410 nan 8.360 nan 0.000 0.456 357 L N 0.947 122.116 121.223 -0.089 0.000 2.042 357 L HA -0.182 4.156 4.340 -0.002 0.000 0.210 357 L C 1.881 178.590 176.870 -0.270 0.000 1.076 357 L CA 2.002 56.589 54.840 -0.422 0.000 0.749 357 L CB -0.520 41.277 42.059 -0.436 0.000 0.893 357 L HN 0.063 nan 8.230 nan 0.000 0.432 358 K N -0.440 119.871 120.400 -0.148 0.000 1.985 358 K HA -0.125 4.193 4.320 -0.002 0.000 0.210 358 K C 2.098 178.649 176.600 -0.082 0.000 1.047 358 K CA 1.424 57.647 56.287 -0.107 0.000 0.932 358 K CB -0.596 31.862 32.500 -0.069 0.000 0.716 358 K HN 0.461 nan 8.250 nan 0.000 0.439 359 A N 1.726 124.527 122.820 -0.032 0.000 1.915 359 A HA -0.255 4.064 4.320 -0.002 0.000 0.220 359 A C 2.061 179.646 177.584 0.001 0.000 1.198 359 A CA 1.890 53.927 52.037 0.001 0.000 0.647 359 A CB -0.925 18.106 19.000 0.051 0.000 0.825 359 A HN 0.390 nan 8.150 nan 0.000 0.456 360 F N 0.526 120.370 119.950 -0.176 0.000 2.046 360 F HA -0.223 4.303 4.527 -0.002 0.000 0.297 360 F C 2.497 178.171 175.800 -0.210 0.000 1.123 360 F CA 2.316 60.181 58.000 -0.225 0.000 1.199 360 F CB -0.893 37.797 39.000 -0.517 0.000 0.972 360 F HN 0.359 nan 8.300 nan 0.000 0.474 361 Q N 0.120 119.695 119.800 -0.375 0.000 2.133 361 Q HA -0.264 4.074 4.340 -0.002 0.000 0.208 361 Q C 2.428 178.239 176.000 -0.314 0.000 0.991 361 Q CA 2.040 57.605 55.803 -0.397 0.000 0.867 361 Q CB -0.638 27.966 28.738 -0.222 0.000 0.911 361 Q HN 0.580 nan 8.270 nan 0.000 0.417 362 A N 0.727 123.422 122.820 -0.209 0.000 1.883 362 A HA -0.194 4.124 4.320 -0.002 0.000 0.217 362 A C 2.210 179.695 177.584 -0.164 0.000 1.186 362 A CA 1.911 53.859 52.037 -0.149 0.000 0.624 362 A CB -1.210 17.734 19.000 -0.093 0.000 0.822 362 A HN 0.543 nan 8.150 nan 0.000 0.444 363 T N -2.007 112.436 114.554 -0.184 0.000 3.320 363 T HA 0.091 4.439 4.350 -0.002 0.000 0.258 363 T C 0.605 175.163 174.700 -0.237 0.000 1.176 363 T CA 0.718 62.720 62.100 -0.163 0.000 1.037 363 T CB -0.378 68.428 68.868 -0.103 0.000 0.958 363 T HN 0.577 nan 8.240 nan 0.000 0.545 364 Q N 0.000 119.620 119.800 -0.300 0.000 2.315 364 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 364 Q CA 0.000 55.634 55.803 -0.282 0.000 1.022 364 Q CB 0.000 28.473 28.738 -0.442 0.000 1.108 364 Q HN 0.000 nan 8.270 nan 0.000 0.481