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 1k0n_1_A DATA FIRST_RESID 6 DATA SEQUENCE PQVELFVKAG SDGAKIGNCP FSQRLFMVLW LKGVTFNVTT VDTKRRTETV DATA SEQUENCE QKLCPGGELP FLLYGTEVHT DTNKIEEFLE AVLCPPRYPK LAALNPESNT DATA SEQUENCE AGLDIFAKFS AYIKNSNPAL NDNLEKGLLK ALKVLDNYLT SPLPEGVXXX DATA SEQUENCE XXXXXXXSQR KFLDGNELTL ADCNLLPKLH IVQVVCKKYR GFTIPEAFRG DATA SEQUENCE VHRYLSNAYA REEFASTCPD DEEIELAYEQ VAKALK 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.142 177.300 -0.264 0.000 1.155 6 P CA 0.000 62.991 63.100 -0.181 0.000 0.800 6 P CB 0.000 31.548 31.700 -0.253 0.000 0.726 7 Q N 0.894 120.583 119.800 -0.184 0.000 2.274 7 Q HA 0.378 4.716 4.340 -0.004 0.000 0.280 7 Q C -0.181 175.731 176.000 -0.147 0.000 1.047 7 Q CA -0.061 55.667 55.803 -0.126 0.000 0.907 7 Q CB 1.019 29.722 28.738 -0.058 0.000 1.171 7 Q HN 0.241 nan 8.270 nan 0.000 0.381 8 V N 3.004 122.879 119.914 -0.066 0.000 2.384 8 V HA 0.322 4.440 4.120 -0.004 0.000 0.287 8 V C -0.346 175.789 176.094 0.069 0.000 1.020 8 V CA -0.560 61.752 62.300 0.020 0.000 0.850 8 V CB 1.529 33.385 31.823 0.054 0.000 0.987 8 V HN 0.750 nan 8.190 nan 0.000 0.436 9 E N 3.803 124.058 120.200 0.092 0.000 2.244 9 E HA 0.558 4.906 4.350 -0.004 0.000 0.260 9 E C -1.635 174.971 176.600 0.010 0.000 0.884 9 E CA -0.719 55.691 56.400 0.018 0.000 0.777 9 E CB 1.899 31.608 29.700 0.015 0.000 1.197 9 E HN 0.600 nan 8.360 nan 0.000 0.416 10 L N 5.195 126.349 121.223 -0.115 0.000 2.307 10 L HA 0.554 4.892 4.340 -0.004 0.000 0.282 10 L C -1.656 175.016 176.870 -0.330 0.000 1.051 10 L CA -0.025 54.739 54.840 -0.127 0.000 0.804 10 L CB 0.592 42.560 42.059 -0.152 0.000 1.197 10 L HN 0.516 nan 8.230 nan 0.000 0.431 11 F N 5.391 125.103 119.950 -0.396 0.000 2.426 11 F HA 0.611 5.137 4.527 -0.003 0.000 0.348 11 F C 0.103 175.756 175.800 -0.245 0.000 1.124 11 F CA -0.646 57.065 58.000 -0.483 0.000 1.008 11 F CB 1.729 40.002 39.000 -1.213 0.000 1.139 11 F HN 0.423 nan 8.300 nan 0.000 0.452 12 V N 0.159 120.086 119.914 0.022 0.000 3.126 12 V HA 0.566 4.683 4.120 -0.004 0.000 0.314 12 V C -0.630 175.532 176.094 0.112 0.000 1.138 12 V CA -1.410 60.945 62.300 0.092 0.000 1.034 12 V CB 1.834 33.730 31.823 0.122 0.000 1.075 12 V HN 0.656 nan 8.190 nan 0.000 0.442 13 K N 1.410 121.888 120.400 0.130 0.000 2.368 13 K HA 0.624 4.941 4.320 -0.004 0.000 0.282 13 K C 0.187 176.852 176.600 0.107 0.000 1.035 13 K CA 0.173 56.532 56.287 0.121 0.000 0.973 13 K CB 1.026 33.603 32.500 0.129 0.000 0.957 13 K HN 1.158 nan 8.250 nan 0.000 0.474 14 A N 3.294 126.170 122.820 0.093 0.000 2.371 14 A HA 0.419 4.737 4.320 -0.004 0.000 0.257 14 A C 0.542 178.172 177.584 0.078 0.000 1.089 14 A CA 0.025 52.110 52.037 0.079 0.000 0.794 14 A CB 0.786 19.827 19.000 0.069 0.000 1.029 14 A HN 0.922 nan 8.150 nan 0.000 0.488 15 G N -0.119 108.724 108.800 0.072 0.000 2.582 15 G HA2 0.341 4.299 3.960 -0.004 0.000 0.232 15 G HA3 0.341 4.299 3.960 -0.004 0.000 0.232 15 G C 1.362 176.299 174.900 0.063 0.000 1.458 15 G CA 0.523 45.666 45.100 0.073 0.000 1.062 15 G HN 1.339 nan 8.290 nan 0.000 0.566 16 S N -0.032 115.705 115.700 0.062 0.000 2.419 16 S HA -0.161 4.307 4.470 -0.004 0.000 0.233 16 S C 1.408 176.035 174.600 0.045 0.000 1.016 16 S CA 1.900 60.132 58.200 0.054 0.000 0.974 16 S CB -0.205 63.029 63.200 0.056 0.000 0.786 16 S HN 0.652 nan 8.310 nan 0.000 0.492 17 D N 0.117 120.542 120.400 0.043 0.000 2.368 17 D HA 0.263 4.900 4.640 -0.004 0.000 0.218 17 D C 1.328 177.650 176.300 0.036 0.000 1.112 17 D CA 0.404 54.425 54.000 0.036 0.000 0.834 17 D CB -0.490 40.329 40.800 0.032 0.000 0.953 17 D HN 0.527 nan 8.370 nan 0.000 0.505 18 G N -0.264 108.561 108.800 0.042 0.000 2.189 18 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.267 18 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.267 18 G C 0.923 175.849 174.900 0.043 0.000 0.975 18 G CA 0.601 45.727 45.100 0.043 0.000 0.644 18 G HN 0.876 nan 8.290 nan 0.000 0.537 19 A N -0.239 122.605 122.820 0.040 0.000 1.917 19 A HA 0.567 4.885 4.320 -0.004 0.000 0.200 19 A C 1.316 178.922 177.584 0.037 0.000 1.671 19 A CA 1.349 53.407 52.037 0.035 0.000 1.034 19 A CB 0.042 19.058 19.000 0.026 0.000 1.057 19 A HN 0.905 nan 8.150 nan 0.000 0.507 20 K N 0.799 121.223 120.400 0.039 0.000 2.286 20 K HA 0.256 4.574 4.320 -0.004 0.000 0.256 20 K C -0.563 176.071 176.600 0.056 0.000 0.999 20 K CA -0.111 56.202 56.287 0.042 0.000 0.908 20 K CB 0.540 33.064 32.500 0.040 0.000 0.981 20 K HN 0.301 nan 8.250 nan 0.000 0.500 21 I N 1.846 122.452 120.570 0.061 0.000 2.533 21 I HA 0.006 4.174 4.170 -0.004 0.000 0.284 21 I C 1.027 177.194 176.117 0.083 0.000 1.109 21 I CA 0.045 61.395 61.300 0.083 0.000 1.412 21 I CB 0.551 38.608 38.000 0.096 0.000 1.396 21 I HN 0.781 nan 8.210 nan 0.000 0.543 22 G N 5.551 114.410 108.800 0.099 0.000 2.562 22 G HA2 0.031 3.989 3.960 -0.004 0.000 0.275 22 G HA3 0.031 3.989 3.960 -0.004 0.000 0.275 22 G C -0.088 174.887 174.900 0.125 0.000 1.196 22 G CA -0.609 44.554 45.100 0.106 0.000 0.908 22 G HN 0.764 nan 8.290 nan 0.000 0.524 23 N N -1.103 117.680 118.700 0.138 0.000 2.452 23 N HA 0.149 4.887 4.740 -0.004 0.000 0.266 23 N C -1.108 174.514 175.510 0.187 0.000 1.209 23 N CA 0.237 53.391 53.050 0.173 0.000 0.929 23 N CB 0.598 39.215 38.487 0.217 0.000 1.063 23 N HN 0.435 nan 8.380 nan 0.000 0.472 24 C N 7.047 126.460 119.300 0.188 0.000 3.101 24 C HA 0.240 4.698 4.460 -0.004 0.000 0.401 24 C C -2.034 173.048 174.990 0.154 0.000 1.075 24 C CA -1.014 58.135 59.018 0.218 0.000 1.281 24 C CB 0.939 28.825 27.740 0.244 0.000 1.667 24 C HN 0.629 nan 8.230 nan 0.000 0.517 25 P HA 0.013 nan 4.420 nan 0.000 0.221 25 P C 1.314 178.528 177.300 -0.144 0.000 1.150 25 P CA 1.369 64.371 63.100 -0.162 0.000 0.800 25 P CB 0.004 31.409 31.700 -0.492 0.000 0.787 26 F N 0.343 120.329 119.950 0.059 0.000 2.146 26 F HA -0.112 4.414 4.527 -0.003 0.000 0.298 26 F C 2.533 178.384 175.800 0.085 0.000 1.096 26 F CA 1.358 59.397 58.000 0.065 0.000 1.275 26 F CB -1.513 37.534 39.000 0.078 0.000 1.008 26 F HN -0.132 nan 8.300 nan 0.000 0.480 27 S N -0.450 115.430 115.700 0.299 0.000 2.368 27 S HA -0.270 4.198 4.470 -0.004 0.000 0.225 27 S C 2.003 176.749 174.600 0.243 0.000 1.030 27 S CA 1.381 59.726 58.200 0.241 0.000 0.999 27 S CB -0.493 62.845 63.200 0.231 0.000 0.844 27 S HN 0.445 nan 8.310 nan 0.000 0.459 28 Q N 1.130 121.044 119.800 0.189 0.000 2.119 28 Q HA -0.113 4.225 4.340 -0.004 0.000 0.201 28 Q C 2.336 178.430 176.000 0.157 0.000 0.972 28 Q CA 1.066 56.966 55.803 0.162 0.000 0.847 28 Q CB -0.073 28.703 28.738 0.065 0.000 0.903 28 Q HN 0.453 nan 8.270 nan 0.000 0.433 29 R N 0.150 120.713 120.500 0.105 0.000 2.094 29 R HA -0.177 4.161 4.340 -0.004 0.000 0.239 29 R C 2.203 178.563 176.300 0.100 0.000 1.137 29 R CA 1.738 57.883 56.100 0.076 0.000 0.943 29 R CB -0.363 29.964 30.300 0.044 0.000 0.850 29 R HN 0.335 nan 8.270 nan 0.000 0.433 30 L N -0.440 120.854 121.223 0.119 0.000 2.093 30 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 30 L C 2.429 179.325 176.870 0.043 0.000 1.085 30 L CA 1.116 55.991 54.840 0.059 0.000 0.755 30 L CB -0.504 41.583 42.059 0.046 0.000 0.904 30 L HN 0.219 nan 8.230 nan 0.000 0.435 31 F N 0.425 120.385 119.950 0.018 0.000 2.095 31 F HA -0.305 4.221 4.527 -0.002 0.000 0.298 31 F C 2.642 178.504 175.800 0.104 0.000 1.104 31 F CA 1.535 59.576 58.000 0.068 0.000 1.232 31 F CB -0.009 39.091 39.000 0.167 0.000 0.987 31 F HN -0.035 nan 8.300 nan 0.000 0.475 32 M N -0.821 118.983 119.600 0.340 0.000 2.086 32 M HA -0.233 4.245 4.480 -0.004 0.000 0.261 32 M C 2.043 178.418 176.300 0.125 0.000 1.067 32 M CA 1.411 56.832 55.300 0.202 0.000 1.116 32 M CB -0.605 32.039 32.600 0.072 0.000 1.348 32 M HN 0.022 nan 8.290 nan 0.000 0.407 33 V N 0.975 120.920 119.914 0.051 0.000 2.255 33 V HA -0.284 3.834 4.120 -0.004 0.000 0.247 33 V C 2.306 178.366 176.094 -0.057 0.000 1.051 33 V CA 1.837 64.129 62.300 -0.013 0.000 1.018 33 V CB -0.735 31.063 31.823 -0.041 0.000 0.641 33 V HN 0.456 nan 8.190 nan 0.000 0.445 34 L N -1.405 119.707 121.223 -0.184 0.000 2.046 34 L HA -0.209 4.129 4.340 -0.004 0.000 0.208 34 L C 2.442 179.247 176.870 -0.108 0.000 1.077 34 L CA 1.846 56.425 54.840 -0.436 0.000 0.747 34 L CB -0.618 40.674 42.059 -1.277 0.000 0.896 34 L HN 0.507 nan 8.230 nan 0.000 0.432 35 W N 1.022 122.305 121.300 -0.030 0.000 2.355 35 W HA -0.171 4.487 4.660 -0.003 0.000 0.309 35 W C 2.232 178.805 176.519 0.089 0.000 1.206 35 W CA 1.385 58.844 57.345 0.191 0.000 1.284 35 W CB -0.509 29.109 29.460 0.264 0.000 1.145 35 W HN 0.085 nan 8.180 nan 0.000 0.502 36 L N 0.772 122.183 121.223 0.313 0.000 2.131 36 L HA -0.229 4.109 4.340 -0.004 0.000 0.210 36 L C 2.581 179.533 176.870 0.137 0.000 1.092 36 L CA 1.115 56.050 54.840 0.158 0.000 0.759 36 L CB -0.793 41.288 42.059 0.036 0.000 0.903 36 L HN -0.240 nan 8.230 nan 0.000 0.435 37 K N 0.199 120.651 120.400 0.088 0.000 2.148 37 K HA -0.034 4.284 4.320 -0.004 0.000 0.204 37 K C 1.542 178.229 176.600 0.145 0.000 1.050 37 K CA 1.057 57.372 56.287 0.046 0.000 0.942 37 K CB -0.449 31.967 32.500 -0.141 0.000 0.724 37 K HN 0.419 nan 8.250 nan 0.000 0.446 38 G N 1.115 110.017 108.800 0.171 0.000 2.143 38 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.249 38 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.249 38 G C 0.212 175.230 174.900 0.197 0.000 0.981 38 G CA 0.417 45.645 45.100 0.213 0.000 0.665 38 G HN 0.247 nan 8.290 nan 0.000 0.528 39 V N 0.906 120.855 119.914 0.059 0.000 2.924 39 V HA 0.563 4.681 4.120 -0.004 0.000 0.305 39 V C 1.084 177.273 176.094 0.157 0.000 1.073 39 V CA 0.814 63.118 62.300 0.007 0.000 1.098 39 V CB 1.173 32.812 31.823 -0.308 0.000 1.000 39 V HN 0.355 nan 8.190 nan 0.000 0.484 40 T N 8.218 122.843 114.554 0.118 0.000 2.814 40 T HA 0.486 4.834 4.350 -0.004 0.000 0.297 40 T C -0.559 174.219 174.700 0.130 0.000 0.956 40 T CA 0.454 62.593 62.100 0.065 0.000 1.123 40 T CB -0.274 68.602 68.868 0.013 0.000 0.902 40 T HN 0.629 nan 8.240 nan 0.000 0.528 41 F N 1.498 121.362 119.950 -0.144 0.000 2.711 41 F HA 0.681 5.205 4.527 -0.005 0.000 0.313 41 F C -0.900 174.782 175.800 -0.196 0.000 1.141 41 F CA -1.350 56.550 58.000 -0.167 0.000 0.941 41 F CB 1.544 40.430 39.000 -0.191 0.000 1.349 41 F HN 0.239 nan 8.300 nan 0.000 0.464 42 N N 0.451 119.057 118.700 -0.158 0.000 2.381 42 N HA 0.719 5.457 4.740 -0.004 0.000 0.294 42 N C -1.740 173.640 175.510 -0.217 0.000 1.216 42 N CA -0.572 52.301 53.050 -0.294 0.000 0.803 42 N CB 2.825 41.184 38.487 -0.214 0.000 1.372 42 N HN 0.479 nan 8.380 nan 0.000 0.500 43 V N 0.434 120.182 119.914 -0.277 0.000 2.769 43 V HA 0.574 4.692 4.120 -0.004 0.000 0.312 43 V C -0.171 175.745 176.094 -0.296 0.000 1.061 43 V CA -0.434 61.710 62.300 -0.261 0.000 0.931 43 V CB 2.077 33.799 31.823 -0.168 0.000 1.010 43 V HN 0.640 nan 8.190 nan 0.000 0.433 44 T N 2.043 116.349 114.554 -0.412 0.000 2.921 44 T HA 0.523 4.871 4.350 -0.004 0.000 0.297 44 T C -0.165 174.411 174.700 -0.205 0.000 1.013 44 T CA -0.495 61.372 62.100 -0.388 0.000 0.990 44 T CB 1.644 70.046 68.868 -0.777 0.000 1.023 44 T HN 0.968 nan 8.240 nan 0.000 0.447 45 T N -0.033 114.483 114.554 -0.063 0.000 2.918 45 T HA 0.774 5.122 4.350 -0.004 0.000 0.283 45 T C -0.405 174.336 174.700 0.069 0.000 1.001 45 T CA -0.688 61.425 62.100 0.021 0.000 1.041 45 T CB 1.120 70.012 68.868 0.040 0.000 1.028 45 T HN 0.311 nan 8.240 nan 0.000 0.511 46 V N 2.252 122.226 119.914 0.101 0.000 2.524 46 V HA 0.310 4.427 4.120 -0.004 0.000 0.297 46 V C -0.654 175.502 176.094 0.103 0.000 1.035 46 V CA -0.924 61.453 62.300 0.128 0.000 0.867 46 V CB 1.646 33.579 31.823 0.183 0.000 1.004 46 V HN 1.061 nan 8.190 nan 0.000 0.426 47 D N 3.845 124.297 120.400 0.087 0.000 2.435 47 D HA 0.060 4.698 4.640 -0.004 0.000 0.230 47 D C 1.656 177.998 176.300 0.069 0.000 1.215 47 D CA 0.428 54.470 54.000 0.071 0.000 0.947 47 D CB 1.418 42.253 40.800 0.058 0.000 1.048 47 D HN 0.753 nan 8.370 nan 0.000 0.512 48 T N 1.528 116.125 114.554 0.071 0.000 2.795 48 T HA -0.290 4.058 4.350 -0.004 0.000 0.266 48 T C 1.443 176.172 174.700 0.049 0.000 1.056 48 T CA 1.289 63.428 62.100 0.065 0.000 1.141 48 T CB -0.034 68.869 68.868 0.059 0.000 0.840 48 T HN 0.406 nan 8.240 nan 0.000 0.493 49 K N 0.632 121.058 120.400 0.043 0.000 2.063 49 K HA 0.139 4.457 4.320 -0.004 0.000 0.204 49 K C 1.725 178.345 176.600 0.034 0.000 1.039 49 K CA 0.556 56.863 56.287 0.033 0.000 0.957 49 K CB 0.018 32.535 32.500 0.029 0.000 0.764 49 K HN 0.153 nan 8.250 nan 0.000 0.447 50 R N 2.564 123.088 120.500 0.039 0.000 3.956 50 R HA 0.105 4.443 4.340 -0.004 0.000 0.237 50 R C -0.746 175.584 176.300 0.049 0.000 1.552 50 R CA -0.095 56.028 56.100 0.038 0.000 1.529 50 R CB -0.431 29.890 30.300 0.035 0.000 1.376 50 R HN 0.021 nan 8.270 nan 0.000 0.733 51 R N 0.226 120.758 120.500 0.053 0.000 2.679 51 R HA 0.165 4.502 4.340 -0.004 0.000 0.269 51 R C 0.227 176.565 176.300 0.063 0.000 1.076 51 R CA 0.294 56.435 56.100 0.069 0.000 1.160 51 R CB 0.576 30.919 30.300 0.071 0.000 1.054 51 R HN 0.533 nan 8.270 nan 0.000 0.507 52 T N -1.871 112.731 114.554 0.080 0.000 2.882 52 T HA 0.036 4.384 4.350 -0.004 0.000 0.287 52 T C 1.164 175.898 174.700 0.058 0.000 1.014 52 T CA -0.810 61.331 62.100 0.069 0.000 1.049 52 T CB 1.402 70.321 68.868 0.086 0.000 1.001 52 T HN 0.599 nan 8.240 nan 0.000 0.525 53 E N 1.142 121.368 120.200 0.044 0.000 2.070 53 E HA -0.142 4.206 4.350 -0.004 0.000 0.197 53 E C 2.130 178.749 176.600 0.031 0.000 1.004 53 E CA 2.252 58.670 56.400 0.030 0.000 0.805 53 E CB -1.039 28.676 29.700 0.025 0.000 0.744 53 E HN 0.823 nan 8.360 nan 0.000 0.451 54 T N -0.365 114.219 114.554 0.051 0.000 2.746 54 T HA -0.114 4.234 4.350 -0.004 0.000 0.267 54 T C 1.875 176.606 174.700 0.053 0.000 1.039 54 T CA 1.390 63.524 62.100 0.057 0.000 1.142 54 T CB -0.310 68.612 68.868 0.090 0.000 0.866 54 T HN 0.019 nan 8.240 nan 0.000 0.444 55 V N 1.464 121.431 119.914 0.088 0.000 2.427 55 V HA -0.163 3.955 4.120 -0.004 0.000 0.248 55 V C 2.533 178.622 176.094 -0.009 0.000 1.051 55 V CA 1.511 63.860 62.300 0.081 0.000 1.048 55 V CB -0.648 31.286 31.823 0.184 0.000 0.666 55 V HN 0.514 nan 8.190 nan 0.000 0.456 56 Q N -0.477 119.324 119.800 0.002 0.000 2.297 56 Q HA -0.208 4.130 4.340 -0.004 0.000 0.208 56 Q C 2.157 178.117 176.000 -0.066 0.000 0.981 56 Q CA 1.260 57.046 55.803 -0.028 0.000 0.876 56 Q CB -0.062 28.671 28.738 -0.009 0.000 0.921 56 Q HN 0.615 nan 8.270 nan 0.000 0.446 57 K N -0.249 120.112 120.400 -0.066 0.000 2.244 57 K HA 0.078 4.396 4.320 -0.004 0.000 0.200 57 K C 1.887 178.406 176.600 -0.135 0.000 1.052 57 K CA 0.254 56.492 56.287 -0.081 0.000 0.980 57 K CB 0.290 32.763 32.500 -0.045 0.000 0.838 57 K HN 0.114 nan 8.250 nan 0.000 0.481 58 L N 0.066 121.186 121.223 -0.171 0.000 2.217 58 L HA -0.063 4.275 4.340 -0.004 0.000 0.211 58 L C 1.221 177.810 176.870 -0.468 0.000 1.107 58 L CA 0.339 55.020 54.840 -0.265 0.000 0.783 58 L CB 0.166 42.075 42.059 -0.251 0.000 0.919 58 L HN 0.186 nan 8.230 nan 0.000 0.442 59 C N 1.026 120.019 119.300 -0.511 0.000 3.287 59 C HA 0.340 4.798 4.460 -0.004 0.000 0.260 59 C C -1.158 173.642 174.990 -0.317 0.000 1.133 59 C CA -1.317 57.343 59.018 -0.597 0.000 1.402 59 C CB 0.346 27.367 27.740 -1.199 0.000 1.832 59 C HN 0.080 nan 8.230 nan 0.000 0.509 60 P HA 0.008 nan 4.420 nan 0.000 0.220 60 P C 1.469 178.700 177.300 -0.114 0.000 1.148 60 P CA 1.690 64.707 63.100 -0.137 0.000 0.803 60 P CB 0.089 31.719 31.700 -0.116 0.000 0.782 61 G N -0.422 108.298 108.800 -0.133 0.000 2.598 61 G HA2 0.112 4.069 3.960 -0.004 0.000 0.215 61 G HA3 0.112 4.069 3.960 -0.004 0.000 0.215 61 G C 1.227 176.080 174.900 -0.080 0.000 1.131 61 G CA 0.568 45.609 45.100 -0.099 0.000 0.785 61 G HN 0.462 nan 8.290 nan 0.000 0.539 62 G N -0.247 108.498 108.800 -0.092 0.000 2.143 62 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.248 62 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.248 62 G C 0.028 174.923 174.900 -0.007 0.000 0.991 62 G CA 0.308 45.386 45.100 -0.037 0.000 0.689 62 G HN 0.529 nan 8.290 nan 0.000 0.522 63 E N -0.914 119.262 120.200 -0.039 0.000 2.392 63 E HA 0.684 5.032 4.350 -0.004 0.000 0.264 63 E C 0.130 176.807 176.600 0.129 0.000 1.024 63 E CA -0.092 56.310 56.400 0.004 0.000 0.903 63 E CB 1.202 30.882 29.700 -0.034 0.000 0.963 63 E HN 0.265 nan 8.360 nan 0.000 0.432 64 L N 3.579 124.871 121.223 0.115 0.000 2.513 64 L HA 0.433 4.771 4.340 -0.004 0.000 0.261 64 L C -2.449 174.469 176.870 0.080 0.000 0.945 64 L CA -1.769 53.174 54.840 0.172 0.000 0.848 64 L CB 1.910 44.066 42.059 0.161 0.000 1.334 64 L HN 0.482 nan 8.230 nan 0.000 0.407 65 P HA 0.487 nan 4.420 nan 0.000 0.274 65 P C -1.321 176.113 177.300 0.224 0.000 1.256 65 P CA -0.139 63.051 63.100 0.149 0.000 0.795 65 P CB 0.770 32.551 31.700 0.135 0.000 1.038 66 F N -1.174 118.854 119.950 0.130 0.000 2.626 66 F HA 0.723 5.248 4.527 -0.003 0.000 0.311 66 F C -2.062 173.857 175.800 0.198 0.000 1.088 66 F CA -1.475 56.582 58.000 0.095 0.000 0.949 66 F CB 1.210 40.200 39.000 -0.016 0.000 1.322 66 F HN 0.215 nan 8.300 nan 0.000 0.461 67 L N 3.388 124.841 121.223 0.384 0.000 2.385 67 L HA 0.694 5.032 4.340 -0.004 0.000 0.273 67 L C -1.873 175.241 176.870 0.406 0.000 0.990 67 L CA -1.024 54.000 54.840 0.307 0.000 0.821 67 L CB 1.744 43.917 42.059 0.189 0.000 1.279 67 L HN 0.884 nan 8.230 nan 0.000 0.412 68 L N 5.062 126.529 121.223 0.407 0.000 2.264 68 L HA 0.409 4.747 4.340 -0.004 0.000 0.289 68 L C -1.541 175.534 176.870 0.341 0.000 1.044 68 L CA 0.072 55.139 54.840 0.378 0.000 0.807 68 L CB 1.044 43.346 42.059 0.405 0.000 1.192 68 L HN 0.611 nan 8.230 nan 0.000 0.425 69 Y N 6.177 126.609 120.300 0.220 0.000 2.447 69 Y HA 0.577 5.125 4.550 -0.005 0.000 0.325 69 Y C 0.800 176.803 175.900 0.170 0.000 0.976 69 Y CA 0.450 58.669 58.100 0.199 0.000 1.280 69 Y CB 0.777 39.391 38.460 0.256 0.000 1.104 69 Y HN 0.928 nan 8.280 nan 0.000 0.486 70 G N 3.048 111.829 108.800 -0.031 0.000 2.543 70 G HA2 -0.405 3.553 3.960 -0.004 0.000 0.286 70 G HA3 -0.405 3.553 3.960 -0.004 0.000 0.286 70 G C 0.852 175.802 174.900 0.084 0.000 1.153 70 G CA 0.649 45.755 45.100 0.010 0.000 0.968 70 G HN 1.142 nan 8.290 nan 0.000 0.544 71 T N -0.819 113.791 114.554 0.094 0.000 3.145 71 T HA 0.495 4.843 4.350 -0.004 0.000 0.255 71 T C 0.442 175.191 174.700 0.082 0.000 1.039 71 T CA 1.064 63.213 62.100 0.082 0.000 0.928 71 T CB 0.229 69.128 68.868 0.051 0.000 1.029 71 T HN 0.626 nan 8.240 nan 0.000 0.554 72 E N 1.388 121.665 120.200 0.128 0.000 2.146 72 E HA 0.458 4.806 4.350 -0.004 0.000 0.282 72 E C -0.898 175.757 176.600 0.093 0.000 0.989 72 E CA -0.700 55.742 56.400 0.069 0.000 0.799 72 E CB 2.079 31.821 29.700 0.069 0.000 1.088 72 E HN 0.114 nan 8.360 nan 0.000 0.397 73 V N 4.682 124.575 119.914 -0.035 0.000 2.498 73 V HA 0.099 4.217 4.120 -0.004 0.000 0.279 73 V C 0.019 176.023 176.094 -0.149 0.000 1.048 73 V CA -0.274 62.025 62.300 -0.002 0.000 0.967 73 V CB 0.576 32.323 31.823 -0.128 0.000 0.988 73 V HN 0.653 nan 8.190 nan 0.000 0.473 74 H N 2.772 121.836 119.070 -0.011 0.000 2.489 74 H HA 0.555 5.110 4.556 -0.003 0.000 0.343 74 H C -0.087 175.251 175.328 0.017 0.000 1.086 74 H CA -0.416 55.588 56.048 -0.075 0.000 1.198 74 H CB 2.268 31.927 29.762 -0.171 0.000 1.490 74 H HN 0.750 nan 8.280 nan 0.000 0.504 75 T N -0.033 114.558 114.554 0.061 0.000 2.930 75 T HA 0.274 4.622 4.350 -0.004 0.000 0.290 75 T C -0.326 174.399 174.700 0.040 0.000 1.052 75 T CA -1.034 61.100 62.100 0.056 0.000 1.017 75 T CB 2.478 71.333 68.868 -0.022 0.000 1.137 75 T HN 0.766 nan 8.240 nan 0.000 0.511 76 D N 0.040 120.455 120.400 0.026 0.000 5.896 76 D HA -0.148 4.490 4.640 -0.004 0.000 0.234 76 D C 0.709 177.035 176.300 0.043 0.000 1.700 76 D CA 0.602 54.604 54.000 0.003 0.000 1.455 76 D CB -0.257 40.544 40.800 0.001 0.000 0.624 76 D HN 0.727 nan 8.370 nan 0.000 0.340 77 T N 3.779 118.356 114.554 0.039 0.000 2.665 77 T HA -0.187 4.161 4.350 -0.004 0.000 0.268 77 T C 1.763 176.533 174.700 0.117 0.000 1.035 77 T CA 2.006 64.175 62.100 0.115 0.000 1.151 77 T CB -0.299 68.706 68.868 0.229 0.000 0.862 77 T HN 0.518 nan 8.240 nan 0.000 0.438 78 N N 0.504 119.270 118.700 0.109 0.000 2.061 78 N HA -0.121 4.617 4.740 -0.004 0.000 0.193 78 N C 1.984 177.541 175.510 0.078 0.000 1.030 78 N CA 1.123 54.228 53.050 0.092 0.000 0.856 78 N CB -0.090 38.445 38.487 0.080 0.000 1.023 78 N HN 0.409 nan 8.380 nan 0.000 0.424 79 K N 0.573 121.017 120.400 0.074 0.000 2.097 79 K HA -0.039 4.279 4.320 -0.004 0.000 0.205 79 K C 1.959 178.627 176.600 0.114 0.000 1.050 79 K CA 0.817 57.154 56.287 0.083 0.000 0.938 79 K CB -0.065 32.473 32.500 0.064 0.000 0.718 79 K HN 0.217 nan 8.250 nan 0.000 0.442 80 I N 1.201 121.835 120.570 0.106 0.000 2.226 80 I HA -0.274 3.894 4.170 -0.004 0.000 0.245 80 I C 2.641 178.822 176.117 0.107 0.000 1.100 80 I CA 1.301 62.666 61.300 0.108 0.000 1.374 80 I CB -0.209 37.849 38.000 0.097 0.000 1.057 80 I HN 0.261 nan 8.210 nan 0.000 0.413 81 E N 1.240 121.487 120.200 0.077 0.000 2.077 81 E HA -0.251 4.096 4.350 -0.004 0.000 0.193 81 E C 2.017 178.634 176.600 0.030 0.000 0.989 81 E CA 1.352 57.777 56.400 0.041 0.000 0.800 81 E CB 0.036 29.762 29.700 0.043 0.000 0.746 81 E HN 0.479 nan 8.360 nan 0.000 0.452 82 E N -0.167 120.068 120.200 0.058 0.000 2.085 82 E HA -0.206 4.142 4.350 -0.004 0.000 0.194 82 E C 1.940 178.569 176.600 0.048 0.000 0.994 82 E CA 1.171 57.600 56.400 0.049 0.000 0.801 82 E CB -0.313 29.426 29.700 0.066 0.000 0.743 82 E HN 0.320 nan 8.360 nan 0.000 0.453 83 F N 1.874 121.776 119.950 -0.080 0.000 2.069 83 F HA -0.197 4.329 4.527 -0.002 0.000 0.298 83 F C 2.026 177.711 175.800 -0.192 0.000 1.113 83 F CA 1.397 59.307 58.000 -0.149 0.000 1.214 83 F CB -0.380 38.480 39.000 -0.233 0.000 0.978 83 F HN -0.113 nan 8.300 nan 0.000 0.474 84 L N 0.133 121.177 121.223 -0.299 0.000 2.042 84 L HA -0.236 4.102 4.340 -0.004 0.000 0.210 84 L C 2.489 179.177 176.870 -0.303 0.000 1.076 84 L CA 1.972 56.573 54.840 -0.397 0.000 0.749 84 L CB -0.954 40.986 42.059 -0.197 0.000 0.893 84 L HN 0.233 nan 8.230 nan 0.000 0.432 85 E N 0.498 120.594 120.200 -0.173 0.000 2.110 85 E HA -0.203 4.145 4.350 -0.004 0.000 0.193 85 E C 2.075 178.601 176.600 -0.124 0.000 0.988 85 E CA 1.476 57.808 56.400 -0.114 0.000 0.804 85 E CB -0.046 29.619 29.700 -0.057 0.000 0.745 85 E HN 0.388 nan 8.360 nan 0.000 0.458 86 A N 0.159 122.882 122.820 -0.161 0.000 1.897 86 A HA -0.062 4.256 4.320 -0.004 0.000 0.215 86 A C 2.396 179.865 177.584 -0.191 0.000 1.181 86 A CA 1.772 53.725 52.037 -0.139 0.000 0.620 86 A CB -0.646 18.292 19.000 -0.102 0.000 0.821 86 A HN 0.362 nan 8.150 nan 0.000 0.443 87 V N -2.898 116.788 119.914 -0.380 0.000 2.825 87 V HA 0.289 4.406 4.120 -0.004 0.000 0.246 87 V C 0.943 176.940 176.094 -0.162 0.000 1.068 87 V CA 0.356 62.451 62.300 -0.343 0.000 1.088 87 V CB -0.671 30.753 31.823 -0.665 0.000 0.733 87 V HN 0.285 nan 8.190 nan 0.000 0.468 88 L N 3.510 124.607 121.223 -0.210 0.000 2.358 88 L HA 0.420 4.758 4.340 -0.004 0.000 0.274 88 L C -0.108 176.827 176.870 0.108 0.000 1.136 88 L CA -0.303 54.486 54.840 -0.084 0.000 0.970 88 L CB -0.212 41.592 42.059 -0.425 0.000 1.314 88 L HN 0.611 nan 8.230 nan 0.000 0.427 89 C N 0.619 120.050 119.300 0.218 0.000 2.913 89 C HA 0.773 5.231 4.460 -0.004 0.000 0.322 89 C C -2.565 172.484 174.990 0.097 0.000 1.292 89 C CA -2.703 56.386 59.018 0.118 0.000 1.649 89 C CB 1.711 29.473 27.740 0.037 0.000 2.139 89 C HN 0.326 nan 8.230 nan 0.000 0.475 90 P HA 0.165 nan 4.420 nan 0.000 0.267 90 P C -1.742 175.548 177.300 -0.017 0.000 1.201 90 P CA -0.218 62.887 63.100 0.009 0.000 0.775 90 P CB 0.153 31.860 31.700 0.012 0.000 0.854 91 P HA 0.142 nan 4.420 nan 0.000 0.245 91 P C 1.078 178.305 177.300 -0.122 0.000 1.203 91 P CA 0.783 63.848 63.100 -0.058 0.000 0.792 91 P CB 0.387 32.056 31.700 -0.051 0.000 0.997 92 R N -1.055 119.302 120.500 -0.238 0.000 2.092 92 R HA -0.012 4.326 4.340 -0.004 0.000 0.231 92 R C 0.133 176.074 176.300 -0.598 0.000 1.119 92 R CA 1.100 56.893 56.100 -0.511 0.000 0.970 92 R CB -0.206 29.595 30.300 -0.832 0.000 0.864 92 R HN 0.276 nan 8.270 nan 0.000 0.440 93 Y N -0.209 120.095 120.300 0.007 0.000 2.477 93 Y HA 0.360 4.908 4.550 -0.004 0.000 0.347 93 Y C -2.290 173.613 175.900 0.004 0.000 0.981 93 Y CA -3.948 54.157 58.100 0.009 0.000 1.033 93 Y CB 1.316 39.776 38.460 -0.000 0.000 1.245 93 Y HN -0.098 nan 8.280 nan 0.000 0.455 94 P HA 0.104 nan 4.420 nan 0.000 0.275 94 P C -0.792 176.552 177.300 0.073 0.000 1.228 94 P CA -0.633 62.523 63.100 0.094 0.000 0.786 94 P CB 1.268 33.017 31.700 0.082 0.000 0.927 95 K N 2.967 123.395 120.400 0.047 0.000 2.379 95 K HA 0.153 4.471 4.320 -0.004 0.000 0.284 95 K C 0.411 177.025 176.600 0.023 0.000 1.044 95 K CA -0.159 56.145 56.287 0.029 0.000 0.974 95 K CB -0.064 32.449 32.500 0.022 0.000 0.962 95 K HN 0.437 nan 8.250 nan 0.000 0.474 96 L N 3.363 124.593 121.223 0.011 0.000 2.664 96 L HA 0.233 4.571 4.340 -0.004 0.000 0.233 96 L C 0.710 177.583 176.870 0.005 0.000 1.113 96 L CA -0.412 54.432 54.840 0.006 0.000 0.896 96 L CB 0.388 42.443 42.059 -0.005 0.000 1.163 96 L HN 0.702 nan 8.230 nan 0.000 0.497 97 A N 1.123 123.946 122.820 0.006 0.000 2.483 97 A HA 0.485 4.803 4.320 -0.004 0.000 0.238 97 A C 0.702 178.296 177.584 0.016 0.000 1.070 97 A CA 0.165 52.207 52.037 0.008 0.000 0.770 97 A CB 0.172 19.176 19.000 0.007 0.000 1.008 97 A HN 0.253 nan 8.150 nan 0.000 0.497 98 A N 1.313 124.144 122.820 0.019 0.000 2.425 98 A HA 0.455 4.773 4.320 -0.004 0.000 0.242 98 A C 1.015 178.617 177.584 0.029 0.000 1.077 98 A CA -0.145 51.910 52.037 0.030 0.000 0.781 98 A CB 0.003 19.023 19.000 0.033 0.000 1.020 98 A HN 0.912 nan 8.150 nan 0.000 0.494 99 L N 0.663 121.907 121.223 0.035 0.000 2.202 99 L HA 0.046 4.384 4.340 -0.004 0.000 0.205 99 L C 0.461 177.352 176.870 0.034 0.000 1.083 99 L CA 0.443 55.301 54.840 0.030 0.000 0.790 99 L CB -0.267 41.809 42.059 0.029 0.000 0.942 99 L HN 0.624 nan 8.230 nan 0.000 0.452 100 N N 0.830 119.560 118.700 0.050 0.000 2.426 100 N HA 0.153 4.891 4.740 -0.004 0.000 0.257 100 N C -1.901 173.643 175.510 0.057 0.000 1.002 100 N CA -1.178 51.911 53.050 0.065 0.000 0.942 100 N CB 1.662 40.214 38.487 0.107 0.000 1.112 100 N HN -0.150 nan 8.380 nan 0.000 0.499 101 P HA -0.169 nan 4.420 nan 0.000 0.216 101 P C 0.760 178.051 177.300 -0.014 0.000 1.150 101 P CA 1.419 64.525 63.100 0.011 0.000 0.843 101 P CB 0.361 32.066 31.700 0.009 0.000 0.787 102 E N -0.726 119.472 120.200 -0.004 0.000 2.267 102 E HA -0.117 4.231 4.350 -0.004 0.000 0.197 102 E C 1.866 178.291 176.600 -0.292 0.000 0.998 102 E CA 0.979 57.312 56.400 -0.113 0.000 0.830 102 E CB -0.550 29.138 29.700 -0.020 0.000 0.751 102 E HN 0.264 nan 8.360 nan 0.000 0.491 103 S N 1.230 116.875 115.700 -0.092 0.000 2.419 103 S HA -0.071 4.397 4.470 -0.004 0.000 0.233 103 S C 1.460 175.988 174.600 -0.120 0.000 1.016 103 S CA 0.630 58.778 58.200 -0.086 0.000 0.974 103 S CB -0.078 63.179 63.200 0.095 0.000 0.786 103 S HN 0.285 nan 8.310 nan 0.000 0.492 104 N N 0.978 119.625 118.700 -0.088 0.000 2.467 104 N HA 0.006 4.744 4.740 -0.004 0.000 0.184 104 N C 1.474 176.933 175.510 -0.085 0.000 1.106 104 N CA 1.264 54.276 53.050 -0.063 0.000 0.892 104 N CB 0.065 38.533 38.487 -0.032 0.000 0.969 104 N HN 0.672 nan 8.380 nan 0.000 0.454 105 T N -3.654 110.814 114.554 -0.143 0.000 2.964 105 T HA 0.372 4.720 4.350 -0.004 0.000 0.250 105 T C 0.846 175.434 174.700 -0.185 0.000 0.982 105 T CA -0.214 61.807 62.100 -0.132 0.000 0.959 105 T CB 0.090 68.893 68.868 -0.107 0.000 1.141 105 T HN 0.077 nan 8.240 nan 0.000 0.494 106 A N 1.241 123.860 122.820 -0.336 0.000 2.566 106 A HA 0.477 4.795 4.320 -0.004 0.000 0.245 106 A C 1.828 179.292 177.584 -0.200 0.000 1.056 106 A CA 0.613 52.418 52.037 -0.387 0.000 0.757 106 A CB -1.263 17.249 19.000 -0.813 0.000 0.979 106 A HN 1.652 nan 8.150 nan 0.000 0.508 107 G N 1.373 110.095 108.800 -0.130 0.000 2.212 107 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.266 107 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.266 107 G C 0.802 175.691 174.900 -0.019 0.000 0.978 107 G CA 0.606 45.670 45.100 -0.061 0.000 0.632 107 G HN 0.823 nan 8.290 nan 0.000 0.537 108 L N 1.300 122.505 121.223 -0.029 0.000 2.362 108 L HA 0.035 4.373 4.340 -0.004 0.000 0.219 108 L C 2.595 179.501 176.870 0.059 0.000 1.134 108 L CA 1.516 56.363 54.840 0.011 0.000 0.807 108 L CB -0.344 41.714 42.059 -0.002 0.000 0.927 108 L HN 0.501 nan 8.230 nan 0.000 0.447 109 D N 0.151 120.573 120.400 0.036 0.000 2.348 109 D HA -0.163 4.475 4.640 -0.004 0.000 0.216 109 D C 1.924 178.274 176.300 0.084 0.000 0.970 109 D CA 0.715 54.747 54.000 0.055 0.000 0.889 109 D CB -0.250 40.563 40.800 0.022 0.000 0.912 109 D HN 0.340 nan 8.370 nan 0.000 0.524 110 I N -0.431 120.194 120.570 0.092 0.000 2.226 110 I HA -0.208 3.960 4.170 -0.004 0.000 0.245 110 I C 2.163 178.410 176.117 0.217 0.000 1.100 110 I CA 0.761 62.129 61.300 0.112 0.000 1.374 110 I CB -0.326 37.723 38.000 0.083 0.000 1.057 110 I HN -0.124 nan 8.210 nan 0.000 0.413 111 F N 1.725 121.725 119.950 0.083 0.000 2.102 111 F HA -0.231 4.294 4.527 -0.004 0.000 0.298 111 F C 2.493 178.424 175.800 0.217 0.000 1.105 111 F CA 1.327 59.429 58.000 0.170 0.000 1.239 111 F CB -0.553 38.511 39.000 0.106 0.000 0.991 111 F HN 0.012 nan 8.300 nan 0.000 0.474 112 A N -0.072 122.842 122.820 0.156 0.000 1.902 112 A HA -0.207 4.111 4.320 -0.004 0.000 0.217 112 A C 2.271 179.851 177.584 -0.008 0.000 1.181 112 A CA 1.809 53.865 52.037 0.031 0.000 0.623 112 A CB -0.641 18.396 19.000 0.063 0.000 0.818 112 A HN 0.425 nan 8.150 nan 0.000 0.443 113 K N -1.307 119.117 120.400 0.041 0.000 2.057 113 K HA -0.131 4.187 4.320 -0.004 0.000 0.207 113 K C 1.778 178.395 176.600 0.028 0.000 1.049 113 K CA 1.575 57.876 56.287 0.023 0.000 0.931 113 K CB -0.399 32.114 32.500 0.023 0.000 0.714 113 K HN 0.564 nan 8.250 nan 0.000 0.440 114 F N 1.992 121.886 119.950 -0.093 0.000 2.095 114 F HA -0.225 4.299 4.527 -0.004 0.000 0.298 114 F C 2.080 177.836 175.800 -0.073 0.000 1.104 114 F CA 1.519 59.463 58.000 -0.094 0.000 1.232 114 F CB -0.494 38.435 39.000 -0.118 0.000 0.987 114 F HN -0.145 nan 8.300 nan 0.000 0.475 115 S N 0.813 116.153 115.700 -0.600 0.000 2.353 115 S HA -0.185 4.283 4.470 -0.004 0.000 0.222 115 S C 2.373 176.731 174.600 -0.404 0.000 1.035 115 S CA 1.342 59.133 58.200 -0.681 0.000 1.025 115 S CB -1.063 61.883 63.200 -0.423 0.000 0.902 115 S HN 0.606 nan 8.310 nan 0.000 0.440 116 A N 0.506 123.194 122.820 -0.220 0.000 1.908 116 A HA -0.161 4.157 4.320 -0.004 0.000 0.218 116 A C 1.985 179.499 177.584 -0.117 0.000 1.181 116 A CA 1.861 53.818 52.037 -0.133 0.000 0.627 116 A CB -1.030 17.931 19.000 -0.065 0.000 0.818 116 A HN 0.662 nan 8.150 nan 0.000 0.445 117 Y N -0.601 119.558 120.300 -0.235 0.000 2.224 117 Y HA -0.113 4.434 4.550 -0.004 0.000 0.289 117 Y C 1.847 177.606 175.900 -0.234 0.000 1.146 117 Y CA 1.840 59.818 58.100 -0.203 0.000 1.182 117 Y CB -0.162 38.187 38.460 -0.185 0.000 0.983 117 Y HN 0.225 nan 8.280 nan 0.000 0.524 118 I N 0.283 120.595 120.570 -0.430 0.000 3.226 118 I HA -0.065 4.103 4.170 -0.004 0.000 0.277 118 I C 1.725 177.616 176.117 -0.377 0.000 1.243 118 I CA 1.025 62.020 61.300 -0.508 0.000 1.459 118 I CB -0.224 37.431 38.000 -0.576 0.000 1.093 118 I HN 0.097 nan 8.210 nan 0.000 0.453 119 K N -0.115 120.099 120.400 -0.310 0.000 2.314 119 K HA 0.023 4.341 4.320 -0.004 0.000 0.198 119 K C 0.745 177.237 176.600 -0.181 0.000 1.045 119 K CA -0.025 56.130 56.287 -0.220 0.000 0.988 119 K CB -0.173 32.216 32.500 -0.184 0.000 0.783 119 K HN 0.211 nan 8.250 nan 0.000 0.484 120 N N 0.584 119.167 118.700 -0.195 0.000 2.518 120 N HA -0.043 4.695 4.740 -0.004 0.000 0.266 120 N C 0.413 175.831 175.510 -0.153 0.000 1.196 120 N CA 0.104 53.065 53.050 -0.149 0.000 0.947 120 N CB 1.025 39.433 38.487 -0.131 0.000 1.098 120 N HN -0.012 nan 8.380 nan 0.000 0.450 121 S N 1.125 116.763 115.700 -0.104 0.000 2.666 121 S HA 0.139 4.607 4.470 -0.004 0.000 0.239 121 S C 0.043 174.607 174.600 -0.061 0.000 1.031 121 S CA -0.614 57.535 58.200 -0.085 0.000 1.015 121 S CB -0.552 62.610 63.200 -0.064 0.000 0.981 121 S HN 0.684 nan 8.310 nan 0.000 0.547 122 N N 2.791 121.459 118.700 -0.055 0.000 2.419 122 N HA 0.428 5.166 4.740 -0.004 0.000 0.264 122 N C -2.010 173.484 175.510 -0.028 0.000 1.031 122 N CA -1.991 51.038 53.050 -0.034 0.000 0.951 122 N CB 1.464 39.935 38.487 -0.026 0.000 1.101 122 N HN -0.116 nan 8.380 nan 0.000 0.488 123 P HA -0.065 nan 4.420 nan 0.000 0.220 123 P C 0.610 177.913 177.300 0.006 0.000 1.148 123 P CA 0.791 63.889 63.100 -0.004 0.000 0.803 123 P CB 0.119 31.821 31.700 0.004 0.000 0.782 124 A N -0.483 122.339 122.820 0.003 0.000 1.969 124 A HA -0.135 4.183 4.320 -0.004 0.000 0.218 124 A C 2.036 179.627 177.584 0.011 0.000 1.169 124 A CA 1.371 53.413 52.037 0.008 0.000 0.635 124 A CB -1.409 17.594 19.000 0.004 0.000 0.810 124 A HN 0.211 nan 8.150 nan 0.000 0.445 125 L N 0.110 121.336 121.223 0.003 0.000 2.307 125 L HA 0.074 4.411 4.340 -0.004 0.000 0.211 125 L C 1.800 178.682 176.870 0.020 0.000 1.099 125 L CA 1.583 56.427 54.840 0.006 0.000 0.816 125 L CB -0.756 41.298 42.059 -0.008 0.000 0.952 125 L HN 0.513 nan 8.230 nan 0.000 0.455 126 N N -0.186 118.522 118.700 0.015 0.000 2.149 126 N HA -0.280 4.458 4.740 -0.004 0.000 0.188 126 N C 1.555 177.123 175.510 0.097 0.000 1.019 126 N CA 1.553 54.629 53.050 0.043 0.000 0.857 126 N CB -0.167 38.328 38.487 0.013 0.000 0.997 126 N HN 0.519 nan 8.380 nan 0.000 0.426 127 D N 0.931 121.373 120.400 0.071 0.000 2.104 127 D HA -0.208 4.430 4.640 -0.004 0.000 0.194 127 D C 1.630 177.975 176.300 0.075 0.000 0.994 127 D CA 0.901 54.947 54.000 0.076 0.000 0.830 127 D CB -0.461 40.372 40.800 0.054 0.000 0.959 127 D HN 0.354 nan 8.370 nan 0.000 0.452 128 N N 0.283 119.018 118.700 0.058 0.000 2.142 128 N HA -0.113 4.625 4.740 -0.004 0.000 0.186 128 N C 2.422 177.966 175.510 0.057 0.000 1.023 128 N CA 0.560 53.640 53.050 0.049 0.000 0.852 128 N CB -0.100 38.407 38.487 0.034 0.000 0.998 128 N HN 0.258 nan 8.380 nan 0.000 0.424 129 L N 0.857 122.128 121.223 0.079 0.000 2.093 129 L HA -0.079 4.259 4.340 -0.004 0.000 0.208 129 L C 2.551 179.473 176.870 0.086 0.000 1.085 129 L CA 0.961 55.861 54.840 0.100 0.000 0.755 129 L CB -0.464 41.680 42.059 0.141 0.000 0.904 129 L HN 0.259 nan 8.230 nan 0.000 0.435 130 E N 0.397 120.677 120.200 0.134 0.000 2.051 130 E HA -0.235 4.113 4.350 -0.004 0.000 0.192 130 E C 2.075 178.664 176.600 -0.018 0.000 0.991 130 E CA 1.072 57.450 56.400 -0.038 0.000 0.799 130 E CB 0.246 30.025 29.700 0.132 0.000 0.748 130 E HN 0.144 nan 8.360 nan 0.000 0.449 131 K N -0.062 120.367 120.400 0.049 0.000 2.097 131 K HA -0.076 4.242 4.320 -0.004 0.000 0.206 131 K C 1.890 178.513 176.600 0.039 0.000 1.049 131 K CA 1.207 57.529 56.287 0.058 0.000 0.933 131 K CB -0.965 31.571 32.500 0.060 0.000 0.717 131 K HN 0.283 nan 8.250 nan 0.000 0.442 132 G N 0.668 109.479 108.800 0.018 0.000 2.408 132 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.217 132 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.217 132 G C 1.478 176.372 174.900 -0.009 0.000 1.150 132 G CA 0.566 45.672 45.100 0.009 0.000 0.776 132 G HN 0.263 nan 8.290 nan 0.000 0.542 133 L N 0.426 121.615 121.223 -0.058 0.000 2.056 133 L HA 0.157 4.495 4.340 -0.004 0.000 0.207 133 L C 2.632 179.502 176.870 0.000 0.000 1.078 133 L CA 1.328 56.111 54.840 -0.095 0.000 0.749 133 L CB -0.479 41.375 42.059 -0.341 0.000 0.901 133 L HN 0.187 nan 8.230 nan 0.000 0.433 134 L N -0.445 120.817 121.223 0.066 0.000 2.083 134 L HA -0.236 4.102 4.340 -0.004 0.000 0.209 134 L C 2.642 179.587 176.870 0.124 0.000 1.083 134 L CA 1.663 56.629 54.840 0.210 0.000 0.752 134 L CB -0.564 41.653 42.059 0.263 0.000 0.899 134 L HN 0.321 nan 8.230 nan 0.000 0.433 135 K N 0.227 120.664 120.400 0.062 0.000 2.057 135 K HA -0.178 4.140 4.320 -0.004 0.000 0.207 135 K C 2.142 178.719 176.600 -0.039 0.000 1.049 135 K CA 1.323 57.620 56.287 0.017 0.000 0.931 135 K CB -0.096 32.417 32.500 0.021 0.000 0.714 135 K HN 0.264 nan 8.250 nan 0.000 0.440 136 A N 1.039 123.842 122.820 -0.028 0.000 1.933 136 A HA -0.105 4.212 4.320 -0.004 0.000 0.218 136 A C 2.080 179.609 177.584 -0.091 0.000 1.175 136 A CA 1.186 53.196 52.037 -0.044 0.000 0.628 136 A CB -0.556 18.436 19.000 -0.014 0.000 0.814 136 A HN 0.317 nan 8.150 nan 0.000 0.444 137 L N -0.908 120.253 121.223 -0.103 0.000 2.083 137 L HA -0.186 4.152 4.340 -0.004 0.000 0.209 137 L C 2.588 179.141 176.870 -0.529 0.000 1.083 137 L CA 1.732 56.447 54.840 -0.210 0.000 0.752 137 L CB -0.297 41.726 42.059 -0.060 0.000 0.899 137 L HN 0.308 nan 8.230 nan 0.000 0.433 138 K N 0.056 120.082 120.400 -0.624 0.000 2.097 138 K HA -0.119 4.198 4.320 -0.004 0.000 0.206 138 K C 1.831 178.242 176.600 -0.316 0.000 1.049 138 K CA 1.384 57.263 56.287 -0.680 0.000 0.933 138 K CB -0.446 31.858 32.500 -0.327 0.000 0.717 138 K HN 0.042 nan 8.250 nan 0.000 0.442 139 V N 0.995 120.798 119.914 -0.187 0.000 2.343 139 V HA -0.216 3.902 4.120 -0.004 0.000 0.247 139 V C 2.251 178.296 176.094 -0.080 0.000 1.051 139 V CA 1.732 63.974 62.300 -0.098 0.000 1.036 139 V CB -0.535 31.247 31.823 -0.067 0.000 0.654 139 V HN 0.363 nan 8.190 nan 0.000 0.451 140 L N 0.692 121.849 121.223 -0.110 0.000 2.046 140 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 140 L C 2.039 178.871 176.870 -0.063 0.000 1.077 140 L CA 2.520 57.318 54.840 -0.070 0.000 0.747 140 L CB -0.869 41.143 42.059 -0.079 0.000 0.896 140 L HN 0.427 nan 8.230 nan 0.000 0.432 141 D N -0.865 119.439 120.400 -0.159 0.000 2.123 141 D HA -0.219 4.419 4.640 -0.004 0.000 0.196 141 D C 1.817 178.077 176.300 -0.067 0.000 0.992 141 D CA 1.330 55.253 54.000 -0.129 0.000 0.833 141 D CB -0.004 40.643 40.800 -0.254 0.000 0.954 141 D HN 0.371 nan 8.370 nan 0.000 0.455 142 N N -0.798 117.865 118.700 -0.063 0.000 2.188 142 N HA -0.185 4.553 4.740 -0.004 0.000 0.184 142 N C 1.490 176.996 175.510 -0.007 0.000 1.018 142 N CA 0.640 53.674 53.050 -0.025 0.000 0.858 142 N CB -0.533 37.945 38.487 -0.015 0.000 0.989 142 N HN 0.367 nan 8.380 nan 0.000 0.426 143 Y N 1.476 121.719 120.300 -0.096 0.000 2.181 143 Y HA -0.032 4.516 4.550 -0.003 0.000 0.288 143 Y C 2.032 177.868 175.900 -0.108 0.000 1.146 143 Y CA 1.255 59.298 58.100 -0.096 0.000 1.164 143 Y CB -0.341 38.053 38.460 -0.109 0.000 0.982 143 Y HN -0.036 nan 8.280 nan 0.000 0.515 144 L N -0.621 120.532 121.223 -0.117 0.000 2.291 144 L HA -0.125 4.212 4.340 -0.004 0.000 0.214 144 L C 2.236 179.004 176.870 -0.171 0.000 1.120 144 L CA 1.648 56.373 54.840 -0.192 0.000 0.799 144 L CB -0.602 41.373 42.059 -0.139 0.000 0.925 144 L HN 0.350 nan 8.230 nan 0.000 0.446 145 T N -5.791 108.688 114.554 -0.125 0.000 3.037 145 T HA 0.128 4.476 4.350 -0.004 0.000 0.251 145 T C 0.935 175.568 174.700 -0.111 0.000 1.079 145 T CA -0.177 61.869 62.100 -0.091 0.000 1.067 145 T CB 0.128 68.970 68.868 -0.042 0.000 0.948 145 T HN 0.011 nan 8.240 nan 0.000 0.496 146 S N 3.404 119.013 115.700 -0.153 0.000 2.562 146 S HA 0.490 4.958 4.470 -0.004 0.000 0.275 146 S C -2.472 172.012 174.600 -0.193 0.000 1.281 146 S CA -1.033 57.079 58.200 -0.146 0.000 1.045 146 S CB 0.979 64.100 63.200 -0.131 0.000 0.962 146 S HN 0.246 nan 8.310 nan 0.000 0.503 147 P HA 0.151 nan 4.420 nan 0.000 0.269 147 P C -0.804 176.401 177.300 -0.159 0.000 1.215 147 P CA -0.136 62.886 63.100 -0.131 0.000 0.780 147 P CB 0.358 32.009 31.700 -0.082 0.000 0.898 148 L N 4.357 125.489 121.223 -0.152 0.000 2.357 148 L HA 0.270 4.608 4.340 -0.004 0.000 0.273 148 L C -0.980 175.853 176.870 -0.062 0.000 1.080 148 L CA -1.582 53.178 54.840 -0.133 0.000 0.803 148 L CB 0.582 42.572 42.059 -0.115 0.000 1.174 148 L HN 0.356 nan 8.230 nan 0.000 0.443 149 P HA -0.084 nan 4.420 nan 0.000 0.215 149 P C -0.344 176.950 177.300 -0.008 0.000 1.157 149 P CA 1.208 64.301 63.100 -0.012 0.000 0.868 149 P CB 0.291 31.995 31.700 0.008 0.000 0.788 150 E N -0.657 119.542 120.200 -0.002 0.000 2.195 150 E HA 0.551 4.899 4.350 -0.004 0.000 0.271 150 E C -0.344 176.254 176.600 -0.002 0.000 0.923 150 E CA -0.699 55.702 56.400 0.002 0.000 0.790 150 E CB 1.684 31.391 29.700 0.012 0.000 1.155 150 E HN 0.080 nan 8.360 nan 0.000 0.402 151 G N 0.967 109.766 108.800 -0.001 0.000 2.944 151 G HA2 -0.046 3.912 3.960 -0.004 0.000 0.471 151 G HA3 -0.046 3.912 3.960 -0.004 0.000 0.471 151 G C -0.885 174.012 174.900 -0.005 0.000 1.388 151 G CA -0.699 44.400 45.100 -0.001 0.000 1.087 151 G HN 0.405 nan 8.290 nan 0.000 0.596 164 Q N 1.174 120.927 119.800 -0.078 0.000 2.127 164 Q HA 0.181 4.519 4.340 -0.004 0.000 0.222 164 Q C 0.379 176.322 176.000 -0.095 0.000 0.794 164 Q CA -0.454 55.305 55.803 -0.073 0.000 1.010 164 Q CB 0.814 29.517 28.738 -0.058 0.000 1.170 164 Q HN 0.716 nan 8.270 nan 0.000 0.479 165 R N 0.582 121.017 120.500 -0.108 0.000 2.784 165 R HA 0.092 4.430 4.340 -0.004 0.000 0.266 165 R C 0.312 176.496 176.300 -0.193 0.000 1.044 165 R CA 0.122 56.144 56.100 -0.130 0.000 1.151 165 R CB 0.648 30.883 30.300 -0.108 0.000 1.037 165 R HN -0.101 nan 8.270 nan 0.000 0.478 166 K N 0.410 120.616 120.400 -0.323 0.000 2.062 166 K HA 0.025 4.343 4.320 -0.004 0.000 0.205 166 K C 0.031 176.273 176.600 -0.597 0.000 1.051 166 K CA 1.137 57.034 56.287 -0.650 0.000 0.941 166 K CB -0.055 31.697 32.500 -1.246 0.000 0.719 166 K HN 0.346 nan 8.250 nan 0.000 0.440 167 F N -0.742 119.257 119.950 0.081 0.000 2.746 167 F HA 0.244 4.769 4.527 -0.003 0.000 0.378 167 F C 1.460 177.221 175.800 -0.066 0.000 1.165 167 F CA -1.078 57.006 58.000 0.140 0.000 1.089 167 F CB -0.017 39.086 39.000 0.171 0.000 1.439 167 F HN -0.336 nan 8.300 nan 0.000 0.516 168 L N 0.014 121.305 121.223 0.114 0.000 2.013 168 L HA -0.215 4.123 4.340 -0.004 0.000 0.212 168 L C 1.147 178.081 176.870 0.107 0.000 1.073 168 L CA 2.055 56.900 54.840 0.009 0.000 0.753 168 L CB -0.242 41.844 42.059 0.044 0.000 0.890 168 L HN 0.644 nan 8.230 nan 0.000 0.432 169 D N -1.596 118.877 120.400 0.121 0.000 2.431 169 D HA 0.286 4.924 4.640 -0.004 0.000 0.213 169 D C 0.404 176.740 176.300 0.061 0.000 1.130 169 D CA 0.659 54.715 54.000 0.094 0.000 0.834 169 D CB 0.702 41.558 40.800 0.094 0.000 0.985 169 D HN 0.335 nan 8.370 nan 0.000 0.504 170 G N -0.243 108.596 108.800 0.065 0.000 2.334 170 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.249 170 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.249 170 G C -0.304 174.645 174.900 0.082 0.000 1.327 170 G CA -0.571 44.554 45.100 0.042 0.000 0.979 170 G HN -0.003 nan 8.290 nan 0.000 0.471 171 N N 1.122 119.870 118.700 0.079 0.000 2.280 171 N HA 0.178 4.916 4.740 -0.004 0.000 0.192 171 N C -0.222 175.467 175.510 0.299 0.000 1.109 171 N CA 0.539 53.637 53.050 0.080 0.000 0.855 171 N CB 0.642 39.133 38.487 0.007 0.000 0.974 171 N HN 0.431 nan 8.380 nan 0.000 0.482 172 E N 0.438 120.827 120.200 0.315 0.000 2.244 172 E HA 0.341 4.689 4.350 -0.004 0.000 0.266 172 E C 0.009 176.713 176.600 0.173 0.000 0.914 172 E CA -0.708 55.847 56.400 0.258 0.000 0.794 172 E CB 2.214 31.984 29.700 0.118 0.000 1.210 172 E HN 0.026 nan 8.360 nan 0.000 0.414 173 L N 1.702 122.842 121.223 -0.138 0.000 2.416 173 L HA 0.178 4.516 4.340 -0.004 0.000 0.272 173 L C 1.003 177.804 176.870 -0.114 0.000 1.161 173 L CA 0.203 54.841 54.840 -0.338 0.000 0.845 173 L CB 0.302 42.054 42.059 -0.512 0.000 1.119 173 L HN 0.615 nan 8.230 nan 0.000 0.464 174 T N -1.047 113.464 114.554 -0.073 0.000 2.883 174 T HA 0.440 4.788 4.350 -0.004 0.000 0.284 174 T C 1.141 175.821 174.700 -0.033 0.000 1.041 174 T CA -0.959 61.126 62.100 -0.025 0.000 1.007 174 T CB 0.924 69.801 68.868 0.014 0.000 1.220 174 T HN 0.398 nan 8.240 nan 0.000 0.552 175 L N 0.436 121.649 121.223 -0.015 0.000 2.127 175 L HA -0.065 4.273 4.340 -0.004 0.000 0.211 175 L C 3.196 180.059 176.870 -0.011 0.000 1.089 175 L CA 1.697 56.529 54.840 -0.013 0.000 0.757 175 L CB -1.037 41.019 42.059 -0.005 0.000 0.899 175 L HN 0.932 nan 8.230 nan 0.000 0.434 176 A N -0.000 122.818 122.820 -0.004 0.000 1.908 176 A HA -0.237 4.081 4.320 -0.004 0.000 0.218 176 A C 1.963 179.550 177.584 0.005 0.000 1.181 176 A CA 1.997 54.033 52.037 -0.002 0.000 0.627 176 A CB -0.505 18.497 19.000 0.005 0.000 0.818 176 A HN 0.416 nan 8.150 nan 0.000 0.445 177 D N -0.501 119.905 120.400 0.009 0.000 2.219 177 D HA -0.105 4.533 4.640 -0.004 0.000 0.205 177 D C 1.911 178.179 176.300 -0.054 0.000 0.970 177 D CA 1.306 55.313 54.000 0.012 0.000 0.851 177 D CB -0.366 40.401 40.800 -0.055 0.000 0.943 177 D HN 0.473 nan 8.370 nan 0.000 0.488 178 C N 1.071 120.341 119.300 -0.051 0.000 2.432 178 C HA -0.048 4.410 4.460 -0.004 0.000 0.280 178 C C 2.433 177.406 174.990 -0.030 0.000 1.353 178 C CA 0.083 59.079 59.018 -0.036 0.000 1.766 178 C CB -0.982 26.747 27.740 -0.017 0.000 1.924 178 C HN 0.373 nan 8.230 nan 0.000 0.509 179 N N 0.942 119.620 118.700 -0.036 0.000 2.173 179 N HA -0.054 4.684 4.740 -0.004 0.000 0.184 179 N C 1.604 177.053 175.510 -0.102 0.000 1.025 179 N CA 1.147 54.158 53.050 -0.065 0.000 0.852 179 N CB -0.375 38.085 38.487 -0.046 0.000 0.998 179 N HN 0.379 nan 8.380 nan 0.000 0.427 180 L N 1.052 122.240 121.223 -0.059 0.000 2.095 180 L HA 0.141 4.478 4.340 -0.004 0.000 0.204 180 L C 2.244 179.077 176.870 -0.063 0.000 1.080 180 L CA 1.046 55.857 54.840 -0.048 0.000 0.759 180 L CB -0.646 41.432 42.059 0.032 0.000 0.914 180 L HN 0.139 nan 8.230 nan 0.000 0.439 181 L N -0.203 120.964 121.223 -0.094 0.000 2.012 181 L HA -0.162 4.176 4.340 -0.004 0.000 0.210 181 L C -0.153 176.747 176.870 0.051 0.000 1.073 181 L CA 1.455 56.166 54.840 -0.214 0.000 0.748 181 L CB -1.896 39.821 42.059 -0.570 0.000 0.891 181 L HN 0.243 nan 8.230 nan 0.000 0.431 182 P HA -0.180 nan 4.420 nan 0.000 0.216 182 P C 1.280 178.563 177.300 -0.028 0.000 1.150 182 P CA 1.428 64.595 63.100 0.112 0.000 0.837 182 P CB 0.055 31.757 31.700 0.004 0.000 0.786 183 K N -0.682 119.583 120.400 -0.225 0.000 2.031 183 K HA -0.024 4.294 4.320 -0.004 0.000 0.205 183 K C 2.083 178.597 176.600 -0.143 0.000 1.049 183 K CA 1.035 57.046 56.287 -0.460 0.000 0.939 183 K CB -0.707 31.342 32.500 -0.750 0.000 0.717 183 K HN 0.120 nan 8.250 nan 0.000 0.438 184 L N 0.463 121.652 121.223 -0.057 0.000 2.083 184 L HA -0.228 4.110 4.340 -0.004 0.000 0.209 184 L C 2.700 179.576 176.870 0.011 0.000 1.083 184 L CA 1.257 56.087 54.840 -0.015 0.000 0.752 184 L CB -0.620 41.438 42.059 -0.001 0.000 0.899 184 L HN 0.433 nan 8.230 nan 0.000 0.433 185 H N 0.575 119.655 119.070 0.017 0.000 2.321 185 H HA -0.165 4.389 4.556 -0.004 0.000 0.300 185 H C 2.384 177.701 175.328 -0.017 0.000 1.087 185 H CA 1.879 57.975 56.048 0.081 0.000 1.319 185 H CB 0.188 30.082 29.762 0.219 0.000 1.379 185 H HN 0.268 nan 8.280 nan 0.000 0.501 186 I N 0.305 120.818 120.570 -0.095 0.000 2.208 186 I HA -0.271 3.897 4.170 -0.004 0.000 0.245 186 I C 2.712 178.557 176.117 -0.452 0.000 1.097 186 I CA 0.893 62.086 61.300 -0.178 0.000 1.363 186 I CB -0.217 37.833 38.000 0.083 0.000 1.051 186 I HN 0.094 nan 8.210 nan 0.000 0.413 187 V N 0.271 119.843 119.914 -0.569 0.000 2.255 187 V HA -0.357 3.761 4.120 -0.004 0.000 0.247 187 V C 2.469 178.327 176.094 -0.394 0.000 1.051 187 V CA 1.958 63.711 62.300 -0.913 0.000 1.018 187 V CB -0.752 30.762 31.823 -0.514 0.000 0.641 187 V HN 0.477 nan 8.190 nan 0.000 0.445 188 Q N -0.609 119.065 119.800 -0.210 0.000 2.002 188 Q HA -0.205 4.133 4.340 -0.004 0.000 0.204 188 Q C 2.361 178.302 176.000 -0.098 0.000 0.988 188 Q CA 2.357 58.107 55.803 -0.089 0.000 0.843 188 Q CB -0.331 28.361 28.738 -0.077 0.000 0.908 188 Q HN 0.566 nan 8.270 nan 0.000 0.420 189 V N 0.063 119.844 119.914 -0.222 0.000 2.295 189 V HA -0.235 3.883 4.120 -0.004 0.000 0.246 189 V C 2.274 178.348 176.094 -0.033 0.000 1.049 189 V CA 1.524 63.727 62.300 -0.161 0.000 1.024 189 V CB -0.489 31.178 31.823 -0.260 0.000 0.648 189 V HN 0.191 nan 8.190 nan 0.000 0.447 190 V N -1.311 118.570 119.914 -0.054 0.000 2.379 190 V HA -0.242 3.876 4.120 -0.004 0.000 0.245 190 V C 2.520 178.779 176.094 0.275 0.000 1.044 190 V CA 2.048 64.420 62.300 0.120 0.000 1.036 190 V CB -0.673 31.104 31.823 -0.077 0.000 0.664 190 V HN 0.621 nan 8.190 nan 0.000 0.453 191 C N -0.150 119.288 119.300 0.229 0.000 2.429 191 C HA -0.160 4.298 4.460 -0.004 0.000 0.277 191 C C 2.817 178.002 174.990 0.325 0.000 1.262 191 C CA 1.523 60.754 59.018 0.354 0.000 1.733 191 C CB -0.843 27.128 27.740 0.384 0.000 2.010 191 C HN 0.615 nan 8.230 nan 0.000 0.483 192 K N 1.227 121.756 120.400 0.215 0.000 2.026 192 K HA -0.214 4.104 4.320 -0.004 0.000 0.208 192 K C 2.110 178.767 176.600 0.094 0.000 1.048 192 K CA 1.784 58.157 56.287 0.143 0.000 0.929 192 K CB -0.161 32.379 32.500 0.068 0.000 0.713 192 K HN 0.270 nan 8.250 nan 0.000 0.439 193 K N -0.031 120.403 120.400 0.056 0.000 2.025 193 K HA -0.143 4.175 4.320 -0.004 0.000 0.207 193 K C 1.701 178.220 176.600 -0.135 0.000 1.049 193 K CA 1.763 57.998 56.287 -0.087 0.000 0.933 193 K CB -0.357 32.024 32.500 -0.198 0.000 0.714 193 K HN 0.275 nan 8.250 nan 0.000 0.438 194 Y N -0.533 119.808 120.300 0.069 0.000 2.490 194 Y HA 0.180 4.728 4.550 -0.004 0.000 0.285 194 Y C 1.429 177.360 175.900 0.050 0.000 1.117 194 Y CA 0.329 58.460 58.100 0.051 0.000 1.262 194 Y CB 0.605 39.088 38.460 0.039 0.000 1.043 194 Y HN -0.055 nan 8.280 nan 0.000 0.553 195 R N -1.010 119.628 120.500 0.229 0.000 2.531 195 R HA 0.269 4.607 4.340 -0.004 0.000 0.316 195 R C 1.096 177.525 176.300 0.215 0.000 0.955 195 R CA 0.501 56.724 56.100 0.205 0.000 1.120 195 R CB 0.367 30.819 30.300 0.254 0.000 1.361 195 R HN 0.242 nan 8.270 nan 0.000 0.534 196 G N 2.247 111.155 108.800 0.181 0.000 2.249 196 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.273 196 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.273 196 G C -0.147 174.866 174.900 0.189 0.000 1.036 196 G CA 0.675 45.858 45.100 0.139 0.000 0.824 196 G HN 0.371 nan 8.290 nan 0.000 0.504 197 F N 2.228 122.245 119.950 0.113 0.000 2.404 197 F HA 0.689 5.213 4.527 -0.004 0.000 0.339 197 F C 0.628 176.473 175.800 0.075 0.000 1.105 197 F CA 0.091 58.158 58.000 0.112 0.000 1.087 197 F CB 1.582 40.696 39.000 0.189 0.000 1.143 197 F HN 0.236 nan 8.300 nan 0.000 0.491 198 T N 4.408 118.588 114.554 -0.622 0.000 2.907 198 T HA 0.533 4.880 4.350 -0.004 0.000 0.292 198 T C -0.258 174.022 174.700 -0.700 0.000 1.043 198 T CA -0.877 60.969 62.100 -0.423 0.000 1.003 198 T CB 1.553 70.319 68.868 -0.170 0.000 1.084 198 T HN 0.574 nan 8.240 nan 0.000 0.483 199 I N 2.908 123.343 120.570 -0.225 0.000 2.668 199 I HA 0.159 4.327 4.170 -0.004 0.000 0.285 199 I C -2.063 174.060 176.117 0.009 0.000 1.168 199 I CA -1.765 59.496 61.300 -0.065 0.000 1.424 199 I CB 0.235 38.225 38.000 -0.017 0.000 1.377 199 I HN 0.386 nan 8.210 nan 0.000 0.560 200 P HA -0.071 nan 4.420 nan 0.000 0.264 200 P C 0.407 177.625 177.300 -0.137 0.000 1.183 200 P CA 0.128 63.033 63.100 -0.324 0.000 0.763 200 P CB 0.447 31.691 31.700 -0.760 0.000 0.807 201 E N 2.584 122.667 120.200 -0.196 0.000 2.338 201 E HA -0.136 4.212 4.350 -0.004 0.000 0.197 201 E C 1.892 178.394 176.600 -0.162 0.000 1.007 201 E CA 1.006 57.243 56.400 -0.272 0.000 0.849 201 E CB -0.410 29.111 29.700 -0.297 0.000 0.774 201 E HN 0.491 nan 8.360 nan 0.000 0.506 202 A N 0.891 123.570 122.820 -0.235 0.000 2.024 202 A HA -0.142 4.176 4.320 -0.004 0.000 0.220 202 A C 0.749 178.336 177.584 0.005 0.000 1.164 202 A CA 0.665 52.592 52.037 -0.183 0.000 0.643 202 A CB -0.478 18.338 19.000 -0.306 0.000 0.806 202 A HN 0.048 nan 8.150 nan 0.000 0.451 203 F N 0.925 120.935 119.950 0.101 0.000 2.567 203 F HA 0.284 4.809 4.527 -0.004 0.000 0.352 203 F C 1.262 177.160 175.800 0.164 0.000 1.229 203 F CA -1.082 56.987 58.000 0.114 0.000 1.228 203 F CB 0.030 39.089 39.000 0.098 0.000 1.568 203 F HN 0.100 nan 8.300 nan 0.000 0.634 204 R N 0.988 121.647 120.500 0.265 0.000 2.115 204 R HA -0.056 4.282 4.340 -0.004 0.000 0.230 204 R C 2.289 178.685 176.300 0.160 0.000 1.111 204 R CA 0.924 57.133 56.100 0.181 0.000 0.976 204 R CB -1.066 29.291 30.300 0.095 0.000 0.870 204 R HN 0.653 nan 8.270 nan 0.000 0.445 205 G N 0.760 109.637 108.800 0.127 0.000 2.421 205 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.216 205 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.216 205 G C 1.565 176.529 174.900 0.106 0.000 1.171 205 G CA 0.830 45.971 45.100 0.070 0.000 0.775 205 G HN 0.162 nan 8.290 nan 0.000 0.543 206 V N 0.391 120.379 119.914 0.124 0.000 2.307 206 V HA -0.169 3.949 4.120 -0.004 0.000 0.245 206 V C 2.520 178.673 176.094 0.099 0.000 1.045 206 V CA 1.768 64.135 62.300 0.112 0.000 1.024 206 V CB -0.689 31.165 31.823 0.052 0.000 0.651 206 V HN 0.429 nan 8.190 nan 0.000 0.449 207 H N -0.131 119.022 119.070 0.138 0.000 2.389 207 H HA -0.100 4.454 4.556 -0.003 0.000 0.299 207 H C 2.542 177.918 175.328 0.080 0.000 1.081 207 H CA 1.907 58.011 56.048 0.093 0.000 1.345 207 H CB 0.079 29.878 29.762 0.062 0.000 1.393 207 H HN 0.316 nan 8.280 nan 0.000 0.520 208 R N -0.082 120.533 120.500 0.193 0.000 2.073 208 R HA -0.158 4.180 4.340 -0.004 0.000 0.229 208 R C 2.190 178.566 176.300 0.127 0.000 1.120 208 R CA 0.930 57.102 56.100 0.120 0.000 0.967 208 R CB -0.282 30.062 30.300 0.073 0.000 0.862 208 R HN 0.186 nan 8.270 nan 0.000 0.436 209 Y N 1.414 121.715 120.300 0.002 0.000 2.097 209 Y HA -0.226 4.322 4.550 -0.004 0.000 0.282 209 Y C 1.788 177.698 175.900 0.016 0.000 1.152 209 Y CA 1.733 59.834 58.100 0.001 0.000 1.136 209 Y CB -0.535 37.927 38.460 0.004 0.000 0.975 209 Y HN 0.036 nan 8.280 nan 0.000 0.498 210 L N -1.034 120.158 121.223 -0.052 0.000 2.083 210 L HA -0.231 4.107 4.340 -0.004 0.000 0.209 210 L C 2.483 179.352 176.870 -0.001 0.000 1.083 210 L CA 1.498 56.244 54.840 -0.156 0.000 0.752 210 L CB -0.710 41.310 42.059 -0.066 0.000 0.899 210 L HN 0.124 nan 8.230 nan 0.000 0.433 211 S N -0.092 115.653 115.700 0.076 0.000 2.368 211 S HA -0.123 4.345 4.470 -0.004 0.000 0.224 211 S C 1.730 176.413 174.600 0.137 0.000 1.029 211 S CA 1.153 59.431 58.200 0.131 0.000 0.988 211 S CB -0.294 62.972 63.200 0.109 0.000 0.838 211 S HN 0.449 nan 8.310 nan 0.000 0.462 212 N N 1.974 120.720 118.700 0.076 0.000 2.166 212 N HA 0.019 4.757 4.740 -0.004 0.000 0.186 212 N C 1.799 177.444 175.510 0.224 0.000 1.019 212 N CA 1.262 54.356 53.050 0.074 0.000 0.856 212 N CB -0.596 37.821 38.487 -0.117 0.000 0.993 212 N HN 0.421 nan 8.380 nan 0.000 0.426 213 A N 0.202 123.098 122.820 0.128 0.000 1.898 213 A HA -0.154 4.164 4.320 -0.004 0.000 0.216 213 A C 2.108 179.774 177.584 0.137 0.000 1.181 213 A CA 0.927 52.918 52.037 -0.076 0.000 0.620 213 A CB -1.046 17.491 19.000 -0.772 0.000 0.819 213 A HN 0.439 nan 8.150 nan 0.000 0.442 214 Y N 0.511 120.885 120.300 0.122 0.000 2.333 214 Y HA -0.083 4.465 4.550 -0.004 0.000 0.290 214 Y C 2.330 178.294 175.900 0.106 0.000 1.144 214 Y CA 1.130 59.361 58.100 0.218 0.000 1.228 214 Y CB -0.114 38.432 38.460 0.143 0.000 0.985 214 Y HN 0.315 nan 8.280 nan 0.000 0.542 215 A N 0.078 122.901 122.820 0.005 0.000 2.206 215 A HA 0.069 4.387 4.320 -0.004 0.000 0.211 215 A C 0.807 178.327 177.584 -0.106 0.000 1.158 215 A CA 0.128 52.110 52.037 -0.092 0.000 0.761 215 A CB -0.172 18.846 19.000 0.030 0.000 0.801 215 A HN 0.115 nan 8.150 nan 0.000 0.473 216 R N 0.457 120.911 120.500 -0.077 0.000 2.255 216 R HA 0.281 4.619 4.340 -0.004 0.000 0.326 216 R C 0.209 176.365 176.300 -0.240 0.000 0.986 216 R CA -0.202 55.826 56.100 -0.120 0.000 0.847 216 R CB 0.722 30.960 30.300 -0.103 0.000 1.111 216 R HN 0.508 nan 8.270 nan 0.000 0.452 217 E N 1.695 121.724 120.200 -0.286 0.000 2.118 217 E HA -0.243 4.105 4.350 -0.004 0.000 0.195 217 E C 0.826 176.955 176.600 -0.784 0.000 0.992 217 E CA 1.599 57.770 56.400 -0.382 0.000 0.804 217 E CB 0.272 29.859 29.700 -0.189 0.000 0.741 217 E HN 0.514 nan 8.360 nan 0.000 0.458 218 E N -0.030 119.545 120.200 -1.041 0.000 2.160 218 E HA -0.192 4.156 4.350 -0.004 0.000 0.195 218 E C 1.528 177.765 176.600 -0.605 0.000 0.991 218 E CA 1.067 56.667 56.400 -1.333 0.000 0.810 218 E CB -0.149 28.986 29.700 -0.941 0.000 0.742 218 E HN 0.278 nan 8.360 nan 0.000 0.466 219 F N 0.320 119.956 119.950 -0.524 0.000 2.243 219 F HA 0.251 4.776 4.527 -0.004 0.000 0.287 219 F C 2.105 177.704 175.800 -0.335 0.000 1.067 219 F CA 0.977 58.756 58.000 -0.369 0.000 1.304 219 F CB -0.655 38.154 39.000 -0.318 0.000 1.087 219 F HN -0.017 nan 8.300 nan 0.000 0.513 220 A N -0.287 122.227 122.820 -0.510 0.000 1.908 220 A HA -0.163 4.155 4.320 -0.004 0.000 0.218 220 A C 2.309 179.622 177.584 -0.452 0.000 1.181 220 A CA 2.158 53.859 52.037 -0.559 0.000 0.627 220 A CB -1.330 17.395 19.000 -0.459 0.000 0.818 220 A HN 0.430 nan 8.150 nan 0.000 0.445 221 S N -0.739 114.750 115.700 -0.351 0.000 2.489 221 S HA -0.052 4.416 4.470 -0.004 0.000 0.228 221 S C 1.771 176.226 174.600 -0.241 0.000 0.995 221 S CA 1.413 59.499 58.200 -0.189 0.000 0.934 221 S CB -0.286 62.941 63.200 0.045 0.000 0.771 221 S HN 0.880 nan 8.310 nan 0.000 0.522 222 T N -1.932 112.399 114.554 -0.372 0.000 3.086 222 T HA 0.224 4.572 4.350 -0.004 0.000 0.250 222 T C 0.515 174.993 174.700 -0.369 0.000 1.074 222 T CA -0.283 61.550 62.100 -0.446 0.000 0.988 222 T CB -0.651 67.970 68.868 -0.411 0.000 0.988 222 T HN 0.161 nan 8.240 nan 0.000 0.530 223 C N 4.856 123.894 119.300 -0.437 0.000 2.585 223 C HA 0.453 4.911 4.460 -0.004 0.000 0.406 223 C C -1.460 173.437 174.990 -0.156 0.000 1.312 223 C CA -1.659 57.142 59.018 -0.361 0.000 1.924 223 C CB 0.207 27.573 27.740 -0.624 0.000 2.578 223 C HN 0.476 nan 8.230 nan 0.000 0.580 224 P HA 0.127 nan 4.420 nan 0.000 0.269 224 P C -0.513 176.813 177.300 0.042 0.000 1.217 224 P CA 0.077 63.188 63.100 0.018 0.000 0.783 224 P CB 0.415 32.155 31.700 0.067 0.000 0.898 225 D N -0.225 120.200 120.400 0.041 0.000 2.368 225 D HA -0.026 4.612 4.640 -0.004 0.000 0.240 225 D C 0.493 176.841 176.300 0.079 0.000 1.169 225 D CA -0.152 53.880 54.000 0.052 0.000 0.906 225 D CB -0.043 40.779 40.800 0.038 0.000 1.187 225 D HN 0.147 nan 8.370 nan 0.000 0.435 226 D N -0.163 120.283 120.400 0.077 0.000 2.158 226 D HA -0.228 4.410 4.640 -0.004 0.000 0.197 226 D C 1.768 178.107 176.300 0.066 0.000 0.995 226 D CA 1.693 55.730 54.000 0.063 0.000 0.846 226 D CB -0.225 40.597 40.800 0.037 0.000 0.941 226 D HN 0.852 nan 8.370 nan 0.000 0.456 227 E N 0.659 120.895 120.200 0.059 0.000 2.072 227 E HA -0.201 4.147 4.350 -0.004 0.000 0.191 227 E C 1.666 178.320 176.600 0.089 0.000 0.985 227 E CA 0.894 57.331 56.400 0.062 0.000 0.801 227 E CB -0.052 29.675 29.700 0.046 0.000 0.750 227 E HN -0.005 nan 8.360 nan 0.000 0.452 228 E N 1.083 121.337 120.200 0.090 0.000 2.051 228 E HA -0.136 4.212 4.350 -0.004 0.000 0.192 228 E C 2.210 178.900 176.600 0.151 0.000 0.991 228 E CA 1.089 57.554 56.400 0.107 0.000 0.799 228 E CB -0.250 29.506 29.700 0.094 0.000 0.748 228 E HN 0.477 nan 8.360 nan 0.000 0.449 229 I N 0.820 121.486 120.570 0.159 0.000 2.142 229 I HA -0.277 3.891 4.170 -0.004 0.000 0.240 229 I C 2.211 178.509 176.117 0.301 0.000 1.078 229 I CA 1.247 62.679 61.300 0.220 0.000 1.343 229 I CB -0.381 37.708 38.000 0.148 0.000 1.046 229 I HN 0.107 nan 8.210 nan 0.000 0.405 230 E N 0.940 121.283 120.200 0.240 0.000 2.070 230 E HA -0.276 4.072 4.350 -0.004 0.000 0.197 230 E C 2.271 179.097 176.600 0.377 0.000 1.004 230 E CA 1.403 58.004 56.400 0.335 0.000 0.805 230 E CB -0.232 29.565 29.700 0.162 0.000 0.744 230 E HN 0.467 nan 8.360 nan 0.000 0.451 231 L N 0.421 121.789 121.223 0.242 0.000 2.141 231 L HA -0.091 4.246 4.340 -0.004 0.000 0.209 231 L C 2.322 179.302 176.870 0.182 0.000 1.094 231 L CA 1.041 55.996 54.840 0.193 0.000 0.763 231 L CB -0.195 41.941 42.059 0.128 0.000 0.908 231 L HN 0.117 nan 8.230 nan 0.000 0.437 232 A N -0.962 121.978 122.820 0.199 0.000 2.024 232 A HA -0.248 4.070 4.320 -0.004 0.000 0.220 232 A C 1.641 179.231 177.584 0.011 0.000 1.164 232 A CA 1.499 53.611 52.037 0.125 0.000 0.643 232 A CB -0.728 18.380 19.000 0.181 0.000 0.806 232 A HN 0.634 nan 8.150 nan 0.000 0.451 233 Y N -1.035 119.324 120.300 0.097 0.000 2.458 233 Y HA 0.139 4.687 4.550 -0.003 0.000 0.256 233 Y C 1.981 177.814 175.900 -0.112 0.000 1.159 233 Y CA 0.370 58.456 58.100 -0.023 0.000 1.261 233 Y CB 0.172 38.598 38.460 -0.056 0.000 1.119 233 Y HN 0.514 nan 8.280 nan 0.000 0.524 234 E N 0.755 121.048 120.200 0.154 0.000 2.130 234 E HA -0.260 4.088 4.350 -0.004 0.000 0.196 234 E C 0.890 177.511 176.600 0.034 0.000 0.998 234 E CA 1.478 57.972 56.400 0.157 0.000 0.806 234 E CB 0.075 29.874 29.700 0.166 0.000 0.738 234 E HN 0.543 nan 8.360 nan 0.000 0.459 235 Q N -0.564 119.224 119.800 -0.019 0.000 2.189 235 Q HA 0.120 4.457 4.340 -0.004 0.000 0.221 235 Q C 0.785 176.730 176.000 -0.093 0.000 0.848 235 Q CA -0.319 55.458 55.803 -0.044 0.000 1.007 235 Q CB 1.493 30.212 28.738 -0.031 0.000 1.116 235 Q HN 0.157 nan 8.270 nan 0.000 0.481 236 V N -0.888 118.947 119.914 -0.132 0.000 3.029 236 V HA 0.225 4.343 4.120 -0.004 0.000 0.230 236 V C 0.718 176.714 176.094 -0.163 0.000 1.254 236 V CA 0.380 62.587 62.300 -0.156 0.000 1.276 236 V CB 0.273 31.959 31.823 -0.228 0.000 1.080 236 V HN 0.239 nan 8.190 nan 0.000 0.495 237 A N 1.611 124.291 122.820 -0.232 0.000 2.440 237 A HA 0.522 4.840 4.320 -0.004 0.000 0.251 237 A C -0.082 177.339 177.584 -0.272 0.000 1.089 237 A CA 0.230 52.032 52.037 -0.392 0.000 0.779 237 A CB 0.153 18.537 19.000 -1.027 0.000 1.022 237 A HN 0.249 nan 8.150 nan 0.000 0.492 238 K N 0.782 121.065 120.400 -0.194 0.000 2.318 238 K HA 0.664 4.982 4.320 -0.004 0.000 0.249 238 K C -0.215 176.356 176.600 -0.048 0.000 0.942 238 K CA -0.435 55.795 56.287 -0.094 0.000 0.808 238 K CB 2.093 34.530 32.500 -0.105 0.000 1.189 238 K HN 0.790 nan 8.250 nan 0.000 0.428 239 A N 2.730 125.557 122.820 0.013 0.000 2.340 239 A HA 0.444 4.762 4.320 -0.004 0.000 0.268 239 A C 0.032 177.603 177.584 -0.022 0.000 1.100 239 A CA -0.547 51.503 52.037 0.022 0.000 0.803 239 A CB 0.073 19.102 19.000 0.048 0.000 1.043 239 A HN 0.656 nan 8.150 nan 0.000 0.488 240 L N 2.214 123.419 121.223 -0.030 0.000 2.410 240 L HA 0.144 4.481 4.340 -0.004 0.000 0.273 240 L C 1.057 177.919 176.870 -0.013 0.000 1.152 240 L CA 0.015 54.834 54.840 -0.035 0.000 0.855 240 L CB 0.388 42.430 42.059 -0.028 0.000 1.129 240 L HN 0.836 nan 8.230 nan 0.000 0.463 241 K N 0.000 120.391 120.400 -0.015 0.000 2.780 241 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 241 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 241 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543