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 1mcb_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.296 177.300 -0.007 0.000 1.155 1 P CA 0.000 63.103 63.100 0.004 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 S N -1.906 113.791 115.700 -0.005 0.000 2.412 2 S HA 0.482 4.952 4.470 -0.000 0.000 0.315 2 S C -2.018 172.578 174.600 -0.007 0.000 0.846 2 S CA 0.336 58.532 58.200 -0.007 0.000 1.346 2 S CB -1.126 62.065 63.200 -0.015 0.000 1.640 2 S HN 1.476 nan 8.310 nan 0.000 0.425 3 A N 0.875 123.692 122.820 -0.006 0.000 2.435 3 A HA 0.817 5.137 4.320 -0.000 0.000 0.304 3 A C -1.109 176.465 177.584 -0.017 0.000 1.064 3 A CA -0.640 51.398 52.037 0.001 0.000 0.727 3 A CB 1.222 20.234 19.000 0.020 0.000 1.284 3 A HN 0.882 nan 8.150 nan 0.000 0.415 4 L N 1.592 122.796 121.223 -0.031 0.000 2.289 4 L HA 0.347 4.687 4.340 -0.000 0.000 0.285 4 L C 0.162 177.022 176.870 -0.017 0.000 1.049 4 L CA -0.578 54.232 54.840 -0.050 0.000 0.804 4 L CB 1.664 43.655 42.059 -0.114 0.000 1.195 4 L HN 0.777 nan 8.230 nan 0.000 0.428 5 T N 3.322 117.871 114.554 -0.009 0.000 2.765 5 T HA 0.089 4.439 4.350 -0.000 0.000 0.284 5 T C 0.072 174.786 174.700 0.024 0.000 0.946 5 T CA 0.043 62.149 62.100 0.009 0.000 1.185 5 T CB -0.007 68.865 68.868 0.006 0.000 0.887 5 T HN 0.493 nan 8.240 nan 0.000 0.532 6 Q N 3.398 123.222 119.800 0.039 0.000 2.297 6 Q HA 0.444 4.784 4.340 -0.000 0.000 0.269 6 Q C -2.293 173.733 176.000 0.043 0.000 1.051 6 Q CA -2.437 53.407 55.803 0.068 0.000 0.869 6 Q CB 1.311 30.108 28.738 0.099 0.000 1.346 6 Q HN 0.392 nan 8.270 nan 0.000 0.457 7 P HA 0.106 nan 4.420 nan 0.000 0.275 7 P C -2.354 174.943 177.300 -0.005 0.000 1.228 7 P CA -1.268 61.834 63.100 0.002 0.000 0.786 7 P CB 0.753 32.447 31.700 -0.011 0.000 0.927 8 P HA -0.113 nan 4.420 nan 0.000 0.205 8 P C 0.776 178.049 177.300 -0.046 0.000 1.181 8 P CA 1.318 64.401 63.100 -0.029 0.000 0.933 8 P CB -0.139 31.541 31.700 -0.033 0.000 0.775 9 S N -1.732 113.906 115.700 -0.103 0.000 2.638 9 S HA 0.679 5.149 4.470 -0.000 0.000 0.298 9 S C -1.024 173.500 174.600 -0.127 0.000 1.111 9 S CA -0.409 57.717 58.200 -0.124 0.000 1.027 9 S CB 0.625 63.716 63.200 -0.182 0.000 1.064 9 S HN 0.237 nan 8.310 nan 0.000 0.525 10 A N 2.554 125.317 122.820 -0.095 0.000 2.684 10 A HA 0.597 4.917 4.320 -0.000 0.000 0.289 10 A C -0.534 177.009 177.584 -0.069 0.000 1.139 10 A CA -0.636 51.352 52.037 -0.081 0.000 0.793 10 A CB 0.515 19.482 19.000 -0.055 0.000 1.334 10 A HN 0.902 nan 8.150 nan 0.000 0.408 11 S N 0.864 116.514 115.700 -0.083 0.000 2.532 11 S HA 0.955 5.425 4.470 -0.000 0.000 0.301 11 S C 0.009 174.586 174.600 -0.039 0.000 1.083 11 S CA -0.252 57.912 58.200 -0.060 0.000 1.025 11 S CB 2.001 65.150 63.200 -0.084 0.000 1.056 11 S HN 1.829 nan 8.310 nan 0.000 0.494 12 G N 0.674 109.465 108.800 -0.016 0.000 2.696 12 G HA2 0.576 4.536 3.960 -0.000 0.000 0.295 12 G HA3 0.576 4.536 3.960 -0.000 0.000 0.295 12 G C -0.852 174.058 174.900 0.016 0.000 1.398 12 G CA -0.903 44.191 45.100 -0.010 0.000 0.920 12 G HN 0.968 nan 8.290 nan 0.000 0.492 13 S N 0.280 115.990 115.700 0.016 0.000 2.564 13 S HA 0.268 4.738 4.470 -0.000 0.000 0.278 13 S C 0.375 174.983 174.600 0.014 0.000 1.333 13 S CA -0.626 57.589 58.200 0.025 0.000 1.048 13 S CB 1.528 64.741 63.200 0.021 0.000 0.900 13 S HN 0.689 nan 8.310 nan 0.000 0.505 14 L N 3.339 124.576 121.223 0.023 0.000 2.737 14 L HA 0.314 4.654 4.340 -0.000 0.000 0.275 14 L C 1.196 178.069 176.870 0.004 0.000 1.179 14 L CA 1.974 56.825 54.840 0.018 0.000 0.970 14 L CB -0.783 41.293 42.059 0.027 0.000 1.268 14 L HN 1.117 nan 8.230 nan 0.000 0.485 15 G N 1.793 110.588 108.800 -0.009 0.000 2.796 15 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.198 15 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.198 15 G C 0.182 175.060 174.900 -0.036 0.000 1.062 15 G CA 0.037 45.126 45.100 -0.019 0.000 0.752 15 G HN 0.673 nan 8.290 nan 0.000 0.487 16 Q N 2.214 121.992 119.800 -0.036 0.000 2.722 16 Q HA 0.580 4.920 4.340 -0.000 0.000 0.214 16 Q C 0.709 176.662 176.000 -0.079 0.000 1.109 16 Q CA 0.741 56.514 55.803 -0.051 0.000 1.066 16 Q CB 0.555 29.268 28.738 -0.042 0.000 1.290 16 Q HN 0.846 nan 8.270 nan 0.000 0.620 17 S N -0.181 115.465 115.700 -0.091 0.000 2.525 17 S HA 0.686 5.156 4.470 -0.000 0.000 0.290 17 S C -0.499 174.022 174.600 -0.132 0.000 1.152 17 S CA -0.497 57.626 58.200 -0.129 0.000 1.072 17 S CB 1.352 64.476 63.200 -0.126 0.000 1.027 17 S HN 0.824 nan 8.310 nan 0.000 0.500 18 V N 0.016 119.825 119.914 -0.174 0.000 2.709 18 V HA 0.789 4.909 4.120 -0.000 0.000 0.308 18 V C -0.723 175.239 176.094 -0.220 0.000 1.062 18 V CA -0.278 61.922 62.300 -0.168 0.000 0.901 18 V CB 1.845 33.584 31.823 -0.141 0.000 1.003 18 V HN 0.901 nan 8.190 nan 0.000 0.425 19 T N 7.048 121.493 114.554 -0.182 0.000 2.797 19 T HA 0.696 5.046 4.350 -0.000 0.000 0.279 19 T C -0.364 174.232 174.700 -0.173 0.000 0.991 19 T CA -0.153 61.828 62.100 -0.198 0.000 0.979 19 T CB 0.824 69.603 68.868 -0.147 0.000 0.943 19 T HN 0.668 nan 8.240 nan 0.000 0.444 20 I N 2.334 122.761 120.570 -0.239 0.000 2.493 20 I HA 0.494 4.664 4.170 -0.000 0.000 0.298 20 I C 0.222 176.319 176.117 -0.034 0.000 0.998 20 I CA -0.618 60.598 61.300 -0.140 0.000 1.137 20 I CB 2.067 39.941 38.000 -0.210 0.000 1.310 20 I HN 0.521 nan 8.210 nan 0.000 0.445 21 S N 3.220 118.997 115.700 0.129 0.000 2.600 21 S HA 0.606 5.076 4.470 -0.000 0.000 0.300 21 S C -1.044 173.740 174.600 0.307 0.000 1.087 21 S CA -0.688 57.626 58.200 0.190 0.000 0.965 21 S CB 2.131 65.382 63.200 0.084 0.000 1.089 21 S HN 0.799 nan 8.310 nan 0.000 0.496 22 c N 2.135 120.883 118.600 0.248 0.000 2.620 22 c HA 0.727 5.297 4.570 -0.000 0.000 0.356 22 c C -0.724 173.393 174.090 0.045 0.000 1.082 22 c CA -0.360 56.023 56.329 0.091 0.000 1.293 22 c CB -0.207 42.266 42.510 -0.061 0.000 1.836 22 c HN 0.824 nan 8.230 nan 0.000 0.453 23 T N 4.844 119.410 114.554 0.020 0.000 2.772 23 T HA 0.718 5.068 4.350 -0.000 0.000 0.288 23 T C 0.532 175.225 174.700 -0.012 0.000 0.994 23 T CA -0.063 62.042 62.100 0.009 0.000 0.951 23 T CB 1.506 70.381 68.868 0.013 0.000 0.933 23 T HN 1.164 nan 8.240 nan 0.000 0.447 24 G N 1.113 109.902 108.800 -0.018 0.000 2.820 24 G HA2 0.616 4.576 3.960 -0.000 0.000 0.291 24 G HA3 0.616 4.576 3.960 -0.000 0.000 0.291 24 G C -0.744 174.147 174.900 -0.014 0.000 1.323 24 G CA -0.828 44.255 45.100 -0.029 0.000 1.055 24 G HN 0.548 nan 8.290 nan 0.000 0.520 25 T N 0.817 115.363 114.554 -0.013 0.000 3.250 25 T HA 0.528 4.878 4.350 -0.000 0.000 0.391 25 T C 0.731 175.432 174.700 0.001 0.000 1.502 25 T CA 0.316 62.413 62.100 -0.005 0.000 1.320 25 T CB 0.517 69.382 68.868 -0.005 0.000 1.102 25 T HN 0.778 nan 8.240 nan 0.000 0.610 26 S N 2.292 117.996 115.700 0.006 0.000 4.150 26 S HA -0.257 4.213 4.470 -0.000 0.000 0.541 26 S C 1.003 175.618 174.600 0.025 0.000 1.860 26 S CA 1.664 59.874 58.200 0.015 0.000 4.226 26 S CB -1.363 61.844 63.200 0.011 0.000 0.445 26 S HN 0.844 nan 8.310 nan 0.000 0.470 27 S N 2.435 118.150 115.700 0.025 0.000 3.298 27 S HA 0.167 4.637 4.470 -0.000 0.000 0.389 27 S C -0.460 174.158 174.600 0.029 0.000 1.186 27 S CA 1.376 59.597 58.200 0.036 0.000 1.034 27 S CB -1.257 61.954 63.200 0.018 0.000 0.735 27 S HN 0.638 nan 8.310 nan 0.000 0.510 28 D N 1.453 121.892 120.400 0.066 0.000 9.066 28 D HA -0.154 4.486 4.640 -0.000 0.000 0.283 28 D C -0.241 176.040 176.300 -0.033 0.000 2.521 28 D CA 1.023 55.026 54.000 0.004 0.000 2.314 28 D CB -0.610 40.163 40.800 -0.045 0.000 0.974 28 D HN 0.660 nan 8.370 nan 0.000 0.694 29 V N 1.319 121.195 119.914 -0.062 0.000 5.695 29 V HA 0.075 4.195 4.120 -0.000 0.000 0.267 29 V C 1.098 177.186 176.094 -0.010 0.000 0.705 29 V CA 1.842 64.110 62.300 -0.053 0.000 0.971 29 V CB -1.043 30.731 31.823 -0.082 0.000 1.119 29 V HN 1.384 nan 8.190 nan 0.000 0.429 30 G N 2.540 111.350 108.800 0.018 0.000 3.247 30 G HA2 0.590 4.550 3.960 -0.000 0.000 0.243 30 G HA3 0.590 4.550 3.960 -0.000 0.000 0.243 30 G C 0.538 175.474 174.900 0.059 0.000 3.838 30 G CA 0.600 45.718 45.100 0.030 0.000 0.438 30 G HN 2.085 nan 8.290 nan 0.000 0.304 31 G N 0.012 108.844 108.800 0.053 0.000 2.184 31 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.264 31 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.264 31 G C 0.109 175.089 174.900 0.133 0.000 0.975 31 G CA 1.110 46.250 45.100 0.066 0.000 0.642 31 G HN 2.062 nan 8.290 nan 0.000 0.536 32 Y N 0.883 121.164 120.300 -0.032 0.000 2.386 32 Y HA 0.584 5.134 4.550 -0.000 0.000 0.334 32 Y C 0.169 176.031 175.900 -0.064 0.000 1.002 32 Y CA -2.075 55.999 58.100 -0.043 0.000 1.068 32 Y CB 0.957 39.408 38.460 -0.014 0.000 1.203 32 Y HN -0.033 nan 8.280 nan 0.000 0.443 33 N N 4.425 122.948 118.700 -0.295 0.000 2.383 33 N HA -0.050 4.690 4.740 -0.000 0.000 0.192 33 N C -0.607 174.541 175.510 -0.602 0.000 1.141 33 N CA 0.346 53.139 53.050 -0.427 0.000 0.851 33 N CB 0.043 38.366 38.487 -0.274 0.000 0.976 33 N HN 0.513 nan 8.380 nan 0.000 0.465 34 Y N 1.093 121.123 120.300 -0.449 0.000 2.971 34 Y HA 0.144 4.694 4.550 0.000 0.000 0.384 34 Y C 0.410 176.272 175.900 -0.062 0.000 1.166 34 Y CA -0.401 57.624 58.100 -0.124 0.000 1.973 34 Y CB -0.350 38.142 38.460 0.053 0.000 2.082 34 Y HN -0.248 nan 8.280 nan 0.000 0.420 35 V N 1.016 120.905 119.914 -0.042 0.000 2.385 35 V HA 0.400 4.520 4.120 -0.000 0.000 0.269 35 V C 0.093 176.176 176.094 -0.019 0.000 1.043 35 V CA -0.415 61.834 62.300 -0.084 0.000 0.906 35 V CB 0.778 32.540 31.823 -0.102 0.000 0.995 35 V HN 0.389 nan 8.190 nan 0.000 0.467 36 S N 3.383 119.022 115.700 -0.101 0.000 2.549 36 S HA 0.713 5.183 4.470 -0.000 0.000 0.280 36 S C -1.469 172.981 174.600 -0.251 0.000 1.109 36 S CA -0.783 57.381 58.200 -0.060 0.000 0.905 36 S CB 1.624 64.824 63.200 0.001 0.000 1.081 36 S HN 0.630 nan 8.310 nan 0.000 0.477 37 W N 1.323 122.563 121.300 -0.100 0.000 2.702 37 W HA 0.677 5.337 4.660 -0.000 0.000 0.331 37 W C -1.360 175.120 176.519 -0.064 0.000 1.049 37 W CA -0.442 56.929 57.345 0.043 0.000 1.230 37 W CB 1.035 30.549 29.460 0.090 0.000 1.408 37 W HN 0.578 nan 8.180 nan 0.000 0.492 38 Y N 0.880 121.479 120.300 0.498 0.000 2.499 38 Y HA 0.414 4.964 4.550 -0.000 0.000 0.347 38 Y C -0.152 175.997 175.900 0.415 0.000 0.987 38 Y CA -1.721 56.625 58.100 0.410 0.000 1.044 38 Y CB 1.772 40.479 38.460 0.411 0.000 1.245 38 Y HN 0.319 nan 8.280 nan 0.000 0.461 39 Q N 2.086 122.113 119.800 0.378 0.000 2.322 39 Q HA 0.413 4.753 4.340 -0.000 0.000 0.265 39 Q C -1.313 174.704 176.000 0.029 0.000 0.985 39 Q CA -0.980 54.820 55.803 -0.005 0.000 0.849 39 Q CB 1.554 30.241 28.738 -0.085 0.000 1.274 39 Q HN 0.756 nan 8.270 nan 0.000 0.449 40 Q N 3.421 123.154 119.800 -0.112 0.000 2.700 40 Q HA 0.211 4.551 4.340 -0.000 0.000 0.249 40 Q C -1.392 174.551 176.000 -0.094 0.000 1.033 40 Q CA -0.428 55.393 55.803 0.030 0.000 0.804 40 Q CB 0.444 29.338 28.738 0.260 0.000 1.164 40 Q HN 0.622 nan 8.270 nan 0.000 0.500 41 H N 1.444 120.496 119.070 -0.030 0.000 2.897 41 H HA 0.097 4.653 4.556 -0.000 0.000 0.347 41 H C 0.008 175.339 175.328 0.005 0.000 1.068 41 H CA 0.828 56.862 56.048 -0.023 0.000 1.426 41 H CB 0.960 30.721 29.762 -0.003 0.000 1.410 41 H HN 0.778 nan 8.280 nan 0.000 0.597 42 A N 2.774 125.688 122.820 0.157 0.000 2.544 42 A HA 0.201 4.521 4.320 -0.000 0.000 0.286 42 A C 1.576 179.215 177.584 0.091 0.000 1.274 42 A CA 0.942 53.041 52.037 0.104 0.000 0.943 42 A CB -1.187 17.874 19.000 0.102 0.000 1.032 42 A HN 1.006 nan 8.150 nan 0.000 0.560 43 G N 1.896 110.741 108.800 0.075 0.000 2.258 43 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.233 43 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.233 43 G C 0.609 175.541 174.900 0.053 0.000 1.006 43 G CA 0.497 45.630 45.100 0.056 0.000 0.620 43 G HN 0.752 nan 8.290 nan 0.000 0.511 44 K N 0.665 121.109 120.400 0.073 0.000 2.583 44 K HA 0.724 5.044 4.320 -0.000 0.000 0.266 44 K C 0.768 177.408 176.600 0.065 0.000 1.037 44 K CA 0.119 56.444 56.287 0.065 0.000 0.996 44 K CB 0.498 33.042 32.500 0.074 0.000 1.307 44 K HN 0.576 nan 8.250 nan 0.000 0.502 45 A N 0.897 123.755 122.820 0.064 0.000 2.261 45 A HA 0.528 4.848 4.320 -0.000 0.000 0.323 45 A C -2.395 175.246 177.584 0.095 0.000 1.107 45 A CA -1.573 50.498 52.037 0.057 0.000 0.883 45 A CB 0.030 19.053 19.000 0.039 0.000 1.251 45 A HN 0.326 nan 8.150 nan 0.000 0.502 46 P HA 0.262 nan 4.420 nan 0.000 0.271 46 P C -0.909 176.524 177.300 0.221 0.000 1.218 46 P CA 0.023 63.241 63.100 0.196 0.000 0.780 46 P CB 0.452 32.251 31.700 0.166 0.000 0.901 47 K N 2.477 123.029 120.400 0.253 0.000 2.502 47 K HA 0.387 4.707 4.320 -0.000 0.000 0.254 47 K C -0.947 175.777 176.600 0.207 0.000 0.947 47 K CA -0.950 55.448 56.287 0.185 0.000 0.834 47 K CB 1.493 34.063 32.500 0.116 0.000 1.112 47 K HN 0.232 nan 8.250 nan 0.000 0.427 48 V N 7.297 127.295 119.914 0.140 0.000 2.585 48 V HA 0.124 4.244 4.120 -0.000 0.000 0.296 48 V C 0.744 176.838 176.094 -0.001 0.000 1.035 48 V CA 0.349 62.607 62.300 -0.070 0.000 1.084 48 V CB 0.260 31.955 31.823 -0.214 0.000 0.953 48 V HN 0.864 nan 8.190 nan 0.000 0.483 49 I N 3.855 124.433 120.570 0.013 0.000 4.244 49 I HA 0.510 4.680 4.170 -0.000 0.000 0.318 49 I C 0.365 176.510 176.117 0.048 0.000 1.282 49 I CA 0.219 61.510 61.300 -0.015 0.000 1.276 49 I CB 0.478 38.378 38.000 -0.167 0.000 1.183 49 I HN 0.433 nan 8.210 nan 0.000 0.431 50 I N 2.233 122.871 120.570 0.115 0.000 2.500 50 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 50 I C -1.158 175.061 176.117 0.169 0.000 1.063 50 I CA -0.858 60.526 61.300 0.140 0.000 1.062 50 I CB 2.022 40.110 38.000 0.146 0.000 1.223 50 I HN 0.149 nan 8.210 nan 0.000 0.435 51 Y N 4.853 125.172 120.300 0.032 0.000 2.361 51 Y HA 0.597 5.147 4.550 0.000 0.000 0.332 51 Y C -0.051 175.887 175.900 0.062 0.000 1.101 51 Y CA -1.255 56.863 58.100 0.029 0.000 1.137 51 Y CB 0.852 39.317 38.460 0.007 0.000 1.207 51 Y HN 0.646 nan 8.280 nan 0.000 0.463 52 E N 3.556 123.809 120.200 0.089 0.000 2.811 52 E HA -0.280 4.070 4.350 -0.000 0.000 0.150 52 E C 0.716 177.260 176.600 -0.093 0.000 1.823 52 E CA 0.679 57.065 56.400 -0.022 0.000 0.661 52 E CB -0.906 28.763 29.700 -0.052 0.000 1.086 52 E HN 1.211 nan 8.360 nan 0.000 0.354 53 V N 2.172 122.077 119.914 -0.016 0.000 0.551 53 V HA -0.500 3.620 4.120 -0.000 0.000 0.092 53 V C 1.338 177.446 176.094 0.022 0.000 2.133 53 V CA 3.334 65.648 62.300 0.024 0.000 3.517 53 V CB -0.400 31.413 31.823 -0.016 0.000 0.826 53 V HN 0.944 nan 8.190 nan 0.000 0.852 54 N N -1.426 117.241 118.700 -0.055 0.000 2.143 54 N HA 0.129 4.869 4.740 -0.000 0.000 0.222 54 N C 0.340 175.776 175.510 -0.122 0.000 1.264 54 N CA -0.062 52.949 53.050 -0.065 0.000 0.897 54 N CB 0.250 38.702 38.487 -0.058 0.000 1.092 54 N HN 0.721 nan 8.380 nan 0.000 0.516 55 K N 1.239 121.487 120.400 -0.253 0.000 2.174 55 K HA 0.339 4.659 4.320 -0.000 0.000 0.275 55 K C -0.289 176.152 176.600 -0.265 0.000 1.015 55 K CA -0.293 55.761 56.287 -0.389 0.000 0.933 55 K CB 1.310 33.278 32.500 -0.887 0.000 1.025 55 K HN 0.154 nan 8.250 nan 0.000 0.463 56 R N 2.621 123.074 120.500 -0.078 0.000 2.562 56 R HA 0.370 4.710 4.340 -0.000 0.000 0.298 56 R C -2.426 173.992 176.300 0.198 0.000 0.961 56 R CA -2.085 54.059 56.100 0.073 0.000 0.881 56 R CB 0.763 31.100 30.300 0.062 0.000 1.159 56 R HN 0.420 nan 8.270 nan 0.000 0.450 57 P HA 0.008 nan 4.420 nan 0.000 0.269 57 P C -0.607 176.750 177.300 0.095 0.000 1.215 57 P CA -0.274 62.934 63.100 0.180 0.000 0.780 57 P CB 0.550 32.310 31.700 0.100 0.000 0.898 58 S N 0.825 116.566 115.700 0.069 0.000 2.784 58 S HA 0.246 4.716 4.470 -0.000 0.000 0.322 58 S C 1.505 176.125 174.600 0.033 0.000 1.234 58 S CA 0.941 59.167 58.200 0.044 0.000 1.064 58 S CB -0.939 62.277 63.200 0.025 0.000 0.787 58 S HN 0.974 nan 8.310 nan 0.000 0.506 59 G N 1.583 110.403 108.800 0.034 0.000 2.159 59 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.227 59 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.227 59 G C -0.002 174.913 174.900 0.025 0.000 0.986 59 G CA -0.152 44.965 45.100 0.028 0.000 0.651 59 G HN 0.764 nan 8.290 nan 0.000 0.523 60 V N 2.185 122.114 119.914 0.025 0.000 2.617 60 V HA 0.639 4.759 4.120 -0.000 0.000 0.298 60 V C -1.429 174.702 176.094 0.063 0.000 1.048 60 V CA -1.367 60.936 62.300 0.005 0.000 0.964 60 V CB 1.623 33.432 31.823 -0.023 0.000 1.004 60 V HN 0.262 nan 8.190 nan 0.000 0.466 61 P HA 0.273 nan 4.420 nan 0.000 0.297 61 P C 0.134 177.574 177.300 0.233 0.000 1.331 61 P CA -0.281 62.929 63.100 0.183 0.000 0.803 61 P CB 1.361 33.190 31.700 0.216 0.000 0.929 62 D N 3.499 123.976 120.400 0.129 0.000 3.342 62 D HA -0.250 4.390 4.640 -0.000 0.000 0.193 62 D C 1.620 177.949 176.300 0.049 0.000 1.177 62 D CA 1.767 55.815 54.000 0.080 0.000 0.941 62 D CB 0.113 40.939 40.800 0.043 0.000 0.864 62 D HN 0.532 nan 8.370 nan 0.000 0.497 63 R N -1.371 119.151 120.500 0.037 0.000 2.316 63 R HA 0.049 4.389 4.340 -0.000 0.000 0.202 63 R C 0.220 176.342 176.300 -0.296 0.000 1.029 63 R CA 0.224 56.254 56.100 -0.117 0.000 1.018 63 R CB -0.405 29.800 30.300 -0.158 0.000 0.888 63 R HN 0.064 nan 8.270 nan 0.000 0.471 64 F N 1.795 121.702 119.950 -0.070 0.000 2.411 64 F HA 0.344 4.871 4.527 0.000 0.000 0.350 64 F C 0.369 176.096 175.800 -0.121 0.000 1.114 64 F CA -0.283 57.649 58.000 -0.114 0.000 1.135 64 F CB 1.623 40.577 39.000 -0.076 0.000 1.120 64 F HN 0.093 nan 8.300 nan 0.000 0.495 65 S N 1.782 117.443 115.700 -0.065 0.000 2.541 65 S HA 0.902 5.372 4.470 -0.000 0.000 0.271 65 S C -0.684 173.830 174.600 -0.144 0.000 1.133 65 S CA -0.815 57.338 58.200 -0.078 0.000 0.876 65 S CB 1.699 64.845 63.200 -0.090 0.000 1.105 65 S HN 0.878 nan 8.310 nan 0.000 0.470 66 G N 0.564 109.306 108.800 -0.096 0.000 2.473 66 G HA2 0.775 4.735 3.960 -0.000 0.000 0.321 66 G HA3 0.775 4.735 3.960 -0.000 0.000 0.321 66 G C -0.833 174.045 174.900 -0.037 0.000 1.200 66 G CA -0.727 44.323 45.100 -0.083 0.000 0.963 66 G HN 1.614 nan 8.290 nan 0.000 0.483 67 S N -0.232 115.469 115.700 0.003 0.000 2.565 67 S HA 0.701 5.171 4.470 -0.000 0.000 0.269 67 S C -1.276 173.350 174.600 0.043 0.000 1.153 67 S CA -1.025 57.178 58.200 0.004 0.000 0.835 67 S CB 2.431 65.615 63.200 -0.026 0.000 1.122 67 S HN 0.704 nan 8.310 nan 0.000 0.462 68 K N 1.247 121.661 120.400 0.024 0.000 2.740 68 K HA 0.325 4.645 4.320 -0.000 0.000 0.246 68 K C -1.327 175.280 176.600 0.012 0.000 1.021 68 K CA -0.109 56.195 56.287 0.029 0.000 1.021 68 K CB 1.664 34.178 32.500 0.022 0.000 1.233 68 K HN 0.694 nan 8.250 nan 0.000 0.497 69 S N 2.507 118.214 115.700 0.011 0.000 2.416 69 S HA 0.447 4.917 4.470 -0.000 0.000 0.287 69 S C 0.979 175.584 174.600 0.008 0.000 1.139 69 S CA 1.033 59.236 58.200 0.005 0.000 1.058 69 S CB 0.362 63.562 63.200 0.000 0.000 0.967 69 S HN 0.917 nan 8.310 nan 0.000 0.495 70 G N 5.947 114.751 108.800 0.006 0.000 2.793 70 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.334 70 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.334 70 G C 0.592 175.498 174.900 0.009 0.000 1.186 70 G CA 1.007 46.112 45.100 0.008 0.000 0.960 70 G HN 0.681 nan 8.290 nan 0.000 0.562 71 N N 1.339 120.044 118.700 0.008 0.000 2.268 71 N HA 0.396 5.136 4.740 -0.000 0.000 0.204 71 N C -0.307 175.208 175.510 0.008 0.000 1.124 71 N CA 0.868 53.922 53.050 0.006 0.000 0.838 71 N CB 0.887 39.376 38.487 0.004 0.000 0.994 71 N HN 0.447 nan 8.380 nan 0.000 0.489 72 T N 0.002 114.566 114.554 0.017 0.000 2.921 72 T HA 0.690 5.040 4.350 -0.000 0.000 0.297 72 T C -0.868 173.867 174.700 0.057 0.000 1.013 72 T CA -0.682 61.439 62.100 0.035 0.000 0.990 72 T CB 1.774 70.663 68.868 0.034 0.000 1.023 72 T HN 0.054 nan 8.240 nan 0.000 0.447 73 A N 2.436 125.318 122.820 0.103 0.000 2.294 73 A HA 0.918 5.238 4.320 -0.000 0.000 0.330 73 A C -0.225 177.534 177.584 0.292 0.000 1.133 73 A CA -0.567 51.586 52.037 0.192 0.000 0.836 73 A CB 1.056 20.195 19.000 0.231 0.000 1.190 73 A HN 0.704 nan 8.150 nan 0.000 0.492 74 S N -0.471 115.367 115.700 0.230 0.000 2.549 74 S HA 0.653 5.123 4.470 -0.000 0.000 0.280 74 S C -1.245 173.188 174.600 -0.277 0.000 1.109 74 S CA -0.404 57.807 58.200 0.019 0.000 0.905 74 S CB 1.520 64.692 63.200 -0.047 0.000 1.081 74 S HN 0.942 nan 8.310 nan 0.000 0.477 75 L N 1.995 122.813 121.223 -0.674 0.000 2.381 75 L HA 0.821 5.161 4.340 -0.000 0.000 0.268 75 L C -1.118 175.426 176.870 -0.543 0.000 0.997 75 L CA 0.158 54.493 54.840 -0.841 0.000 0.818 75 L CB 2.205 43.341 42.059 -1.538 0.000 1.310 75 L HN 0.646 nan 8.230 nan 0.000 0.416 76 T N 3.789 118.092 114.554 -0.419 0.000 2.840 76 T HA 0.480 4.830 4.350 -0.000 0.000 0.287 76 T C -0.832 173.600 174.700 -0.448 0.000 0.991 76 T CA -0.428 61.454 62.100 -0.363 0.000 0.964 76 T CB 1.487 70.205 68.868 -0.250 0.000 0.954 76 T HN 0.345 nan 8.240 nan 0.000 0.438 77 V N 3.523 123.128 119.914 -0.515 0.000 2.385 77 V HA 0.336 4.456 4.120 -0.000 0.000 0.269 77 V C 0.281 176.136 176.094 -0.398 0.000 1.043 77 V CA -0.598 61.304 62.300 -0.664 0.000 0.906 77 V CB 0.870 32.283 31.823 -0.683 0.000 0.995 77 V HN 0.990 nan 8.190 nan 0.000 0.467 78 S N 3.733 119.221 115.700 -0.354 0.000 2.512 78 S HA 0.666 5.136 4.470 -0.000 0.000 0.291 78 S C 0.686 175.182 174.600 -0.174 0.000 1.151 78 S CA 0.005 58.077 58.200 -0.215 0.000 1.120 78 S CB 0.900 63.998 63.200 -0.171 0.000 1.029 78 S HN 1.459 nan 8.310 nan 0.000 0.485 79 G N 2.224 110.937 108.800 -0.144 0.000 2.932 79 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.180 79 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.180 79 G C -0.542 174.306 174.900 -0.087 0.000 1.072 79 G CA -1.055 43.989 45.100 -0.094 0.000 0.997 79 G HN 0.659 nan 8.290 nan 0.000 0.541 80 L N 1.138 122.311 121.223 -0.084 0.000 2.477 80 L HA 0.454 4.794 4.340 -0.000 0.000 0.272 80 L C 0.521 177.386 176.870 -0.009 0.000 1.157 80 L CA 0.182 54.986 54.840 -0.060 0.000 0.889 80 L CB 0.514 42.538 42.059 -0.059 0.000 1.158 80 L HN 0.450 nan 8.230 nan 0.000 0.473 81 Q N 3.594 123.407 119.800 0.022 0.000 2.241 81 Q HA 0.418 4.758 4.340 -0.000 0.000 0.262 81 Q C 0.814 176.865 176.000 0.084 0.000 1.014 81 Q CA 0.069 55.905 55.803 0.056 0.000 0.885 81 Q CB 1.466 30.249 28.738 0.075 0.000 1.311 81 Q HN 0.784 nan 8.270 nan 0.000 0.461 82 A N 1.279 124.149 122.820 0.084 0.000 1.865 82 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 82 A C 1.412 179.079 177.584 0.139 0.000 1.191 82 A CA 2.031 54.125 52.037 0.095 0.000 0.623 82 A CB -0.589 18.457 19.000 0.077 0.000 0.826 82 A HN 0.820 nan 8.150 nan 0.000 0.444 83 E N -0.418 119.876 120.200 0.157 0.000 2.482 83 E HA -0.138 4.212 4.350 -0.000 0.000 0.200 83 E C -0.253 176.550 176.600 0.338 0.000 1.147 83 E CA 0.933 57.479 56.400 0.242 0.000 0.912 83 E CB -0.290 29.513 29.700 0.172 0.000 0.938 83 E HN 0.485 nan 8.360 nan 0.000 0.519 84 D N 1.115 121.666 120.400 0.251 0.000 2.367 84 D HA 0.046 4.686 4.640 -0.000 0.000 0.207 84 D C -0.190 176.236 176.300 0.210 0.000 1.034 84 D CA 0.054 54.228 54.000 0.291 0.000 0.861 84 D CB 0.195 41.142 40.800 0.245 0.000 0.943 84 D HN 0.290 nan 8.370 nan 0.000 0.515 85 E N 0.816 121.107 120.200 0.152 0.000 2.415 85 E HA 0.339 4.689 4.350 -0.000 0.000 0.260 85 E C -0.226 176.323 176.600 -0.085 0.000 1.016 85 E CA 0.042 56.488 56.400 0.077 0.000 0.924 85 E CB 0.654 30.415 29.700 0.102 0.000 0.961 85 E HN 0.125 nan 8.360 nan 0.000 0.459 86 A N 4.247 126.941 122.820 -0.210 0.000 2.410 86 A HA 0.268 4.588 4.320 -0.000 0.000 0.300 86 A C -1.722 175.631 177.584 -0.385 0.000 1.077 86 A CA -0.966 50.810 52.037 -0.435 0.000 0.610 86 A CB 1.103 19.558 19.000 -0.908 0.000 1.371 86 A HN 0.529 nan 8.150 nan 0.000 0.510 87 D N 0.138 120.287 120.400 -0.419 0.000 2.185 87 D HA 0.589 5.229 4.640 -0.000 0.000 0.247 87 D C -1.388 174.576 176.300 -0.560 0.000 1.027 87 D CA 0.393 54.166 54.000 -0.378 0.000 0.861 87 D CB 1.261 41.848 40.800 -0.355 0.000 1.202 87 D HN 0.395 nan 8.370 nan 0.000 0.453 88 Y N 0.402 120.591 120.300 -0.186 0.000 2.487 88 Y HA 0.444 4.994 4.550 -0.000 0.000 0.337 88 Y C -0.525 175.304 175.900 -0.118 0.000 1.076 88 Y CA -0.797 57.323 58.100 0.034 0.000 1.115 88 Y CB 1.437 40.052 38.460 0.258 0.000 1.235 88 Y HN 0.255 nan 8.280 nan 0.000 0.468 89 Y N 0.665 121.292 120.300 0.545 0.000 2.470 89 Y HA 0.516 5.066 4.550 -0.000 0.000 0.341 89 Y C -0.129 175.818 175.900 0.078 0.000 1.021 89 Y CA -1.561 56.724 58.100 0.309 0.000 1.025 89 Y CB 1.386 40.053 38.460 0.344 0.000 1.266 89 Y HN 0.832 nan 8.280 nan 0.000 0.448 90 c N 0.335 118.778 118.600 -0.261 0.000 2.423 90 c HA 1.016 5.586 4.570 -0.000 0.000 0.378 90 c C -0.040 173.715 174.090 -0.558 0.000 1.244 90 c CA -0.508 55.315 56.329 -0.844 0.000 1.978 90 c CB 0.995 42.708 42.510 -1.328 0.000 2.252 90 c HN 1.017 nan 8.230 nan 0.000 0.526 91 S N -0.313 115.002 115.700 -0.642 0.000 2.627 91 S HA 0.665 5.135 4.470 -0.000 0.000 0.268 91 S C -1.137 173.089 174.600 -0.623 0.000 1.130 91 S CA -0.351 57.313 58.200 -0.893 0.000 0.819 91 S CB 0.956 63.139 63.200 -1.695 0.000 1.100 91 S HN 1.513 nan 8.310 nan 0.000 0.465 92 S N 0.311 115.541 115.700 -0.784 0.000 2.677 92 S HA 0.536 5.006 4.470 -0.000 0.000 0.283 92 S C -2.002 172.558 174.600 -0.066 0.000 1.159 92 S CA -0.502 57.514 58.200 -0.306 0.000 1.001 92 S CB 0.864 63.900 63.200 -0.273 0.000 1.032 92 S HN 0.825 nan 8.310 nan 0.000 0.487 93 Y N 5.798 126.316 120.300 0.364 0.000 2.650 93 Y HA 0.275 4.825 4.550 0.000 0.000 0.343 93 Y C 1.020 177.158 175.900 0.397 0.000 1.078 93 Y CA -0.677 57.762 58.100 0.564 0.000 1.356 93 Y CB -0.117 38.516 38.460 0.287 0.000 1.204 93 Y HN 0.871 nan 8.280 nan 0.000 0.508 94 E N 3.269 123.429 120.200 -0.068 0.000 4.410 94 E HA -0.036 4.314 4.350 -0.000 0.000 0.574 94 E C 0.289 176.860 176.600 -0.049 0.000 0.730 94 E CA 0.805 57.270 56.400 0.109 0.000 3.902 94 E CB -0.399 29.263 29.700 -0.064 0.000 1.232 94 E HN 0.655 nan 8.360 nan 0.000 0.310 95 G N -0.251 108.424 108.800 -0.209 0.000 4.370 95 G HA2 0.458 4.418 3.960 -0.000 0.000 0.295 95 G HA3 0.458 4.418 3.960 -0.000 0.000 0.295 95 G C -0.726 174.097 174.900 -0.129 0.000 1.312 95 G CA 0.194 45.196 45.100 -0.164 0.000 0.845 95 G HN 0.662 nan 8.290 nan 0.000 0.531 96 S N -0.161 115.406 115.700 -0.223 0.000 2.872 96 S HA 0.209 4.679 4.470 -0.000 0.000 0.289 96 S C 0.479 175.139 174.600 0.100 0.000 1.245 96 S CA 0.625 58.830 58.200 0.009 0.000 1.270 96 S CB -0.096 63.101 63.200 -0.006 0.000 1.344 96 S HN 0.193 nan 8.310 nan 0.000 0.438 97 D N 1.520 121.978 120.400 0.096 0.000 2.144 97 D HA -0.003 4.637 4.640 -0.000 0.000 0.199 97 D C 0.657 177.047 176.300 0.149 0.000 0.984 97 D CA 1.129 55.204 54.000 0.125 0.000 0.834 97 D CB -0.623 40.225 40.800 0.080 0.000 0.955 97 D HN 0.467 nan 8.370 nan 0.000 0.465 98 N N -0.191 118.566 118.700 0.095 0.000 2.817 98 N HA 0.082 4.822 4.740 -0.000 0.000 0.234 98 N C -1.196 174.395 175.510 0.135 0.000 1.066 98 N CA -0.553 52.568 53.050 0.119 0.000 0.926 98 N CB -0.007 38.524 38.487 0.074 0.000 1.176 98 N HN -0.015 nan 8.380 nan 0.000 0.506 99 F N 3.595 123.587 119.950 0.070 0.000 2.529 99 F HA 0.156 4.684 4.527 0.000 0.000 0.365 99 F C -0.309 175.547 175.800 0.095 0.000 1.102 99 F CA -0.177 57.884 58.000 0.101 0.000 1.271 99 F CB 0.646 39.803 39.000 0.262 0.000 1.120 99 F HN 0.009 nan 8.300 nan 0.000 0.579 100 V N 7.112 126.806 119.914 -0.367 0.000 2.532 100 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 100 V C -0.372 175.380 176.094 -0.569 0.000 1.041 100 V CA -0.762 61.362 62.300 -0.293 0.000 0.926 100 V CB 1.389 33.104 31.823 -0.179 0.000 0.992 100 V HN 0.639 nan 8.190 nan 0.000 0.457 101 F N 1.302 121.046 119.950 -0.343 0.000 2.470 101 F HA 0.762 5.289 4.527 -0.000 0.000 0.329 101 F C 0.951 176.648 175.800 -0.172 0.000 1.072 101 F CA 0.002 57.828 58.000 -0.292 0.000 0.989 101 F CB 1.898 40.755 39.000 -0.238 0.000 1.193 101 F HN 0.639 nan 8.300 nan 0.000 0.481 102 G N 0.421 109.238 108.800 0.029 0.000 2.537 102 G HA2 0.290 4.250 3.960 -0.000 0.000 0.297 102 G HA3 0.290 4.250 3.960 -0.000 0.000 0.297 102 G C 0.528 175.537 174.900 0.181 0.000 1.310 102 G CA -0.305 44.818 45.100 0.040 0.000 1.027 102 G HN 0.597 nan 8.290 nan 0.000 0.505 103 T N -0.527 114.107 114.554 0.134 0.000 2.942 103 T HA 0.366 4.716 4.350 -0.000 0.000 0.265 103 T C 0.997 175.815 174.700 0.196 0.000 1.062 103 T CA 1.694 63.883 62.100 0.148 0.000 1.139 103 T CB -0.494 68.421 68.868 0.078 0.000 0.883 103 T HN 1.797 nan 8.240 nan 0.000 0.468 104 G N 0.230 109.116 108.800 0.143 0.000 2.674 104 G HA2 0.051 4.011 3.960 -0.000 0.000 0.686 104 G HA3 0.051 4.011 3.960 -0.000 0.000 0.686 104 G C -0.686 174.182 174.900 -0.053 0.000 1.195 104 G CA -0.730 44.303 45.100 -0.112 0.000 0.776 104 G HN 0.205 nan 8.290 nan 0.000 0.654 105 T N 2.009 116.512 114.554 -0.086 0.000 3.031 105 T HA 0.507 4.857 4.350 -0.000 0.000 0.305 105 T C -0.377 174.324 174.700 0.003 0.000 0.985 105 T CA -0.841 61.268 62.100 0.015 0.000 1.008 105 T CB 1.482 70.416 68.868 0.110 0.000 1.005 105 T HN 0.620 nan 8.240 nan 0.000 0.444 106 K N 2.310 122.697 120.400 -0.022 0.000 2.315 106 K HA 0.417 4.737 4.320 -0.000 0.000 0.291 106 K C -0.224 176.378 176.600 0.002 0.000 1.074 106 K CA -0.421 55.848 56.287 -0.031 0.000 0.936 106 K CB 0.294 32.766 32.500 -0.048 0.000 1.049 106 K HN 0.355 nan 8.250 nan 0.000 0.471 107 V N 3.791 123.745 119.914 0.067 0.000 2.432 107 V HA 0.180 4.300 4.120 -0.000 0.000 0.271 107 V C -0.151 175.966 176.094 0.039 0.000 1.046 107 V CA -0.124 62.230 62.300 0.091 0.000 0.945 107 V CB 1.116 33.090 31.823 0.251 0.000 0.992 107 V HN 0.752 nan 8.190 nan 0.000 0.471 108 T N 4.893 119.446 114.554 -0.003 0.000 2.809 108 T HA 0.421 4.771 4.350 -0.000 0.000 0.284 108 T C -0.336 174.377 174.700 0.021 0.000 0.992 108 T CA -0.438 61.655 62.100 -0.011 0.000 0.957 108 T CB 1.537 70.339 68.868 -0.110 0.000 0.942 108 T HN 0.303 nan 8.240 nan 0.000 0.439 109 V N 4.969 124.919 119.914 0.059 0.000 2.470 109 V HA 0.219 4.339 4.120 -0.000 0.000 0.276 109 V C 0.350 176.516 176.094 0.120 0.000 1.040 109 V CA -0.641 61.703 62.300 0.074 0.000 1.008 109 V CB 0.115 31.983 31.823 0.075 0.000 0.990 109 V HN 0.721 nan 8.190 nan 0.000 0.477 110 L N 4.519 125.819 121.223 0.128 0.000 2.360 110 L HA 0.398 4.738 4.340 -0.000 0.000 0.276 110 L C 1.441 178.427 176.870 0.192 0.000 1.121 110 L CA 0.444 55.421 54.840 0.229 0.000 0.845 110 L CB 0.568 42.747 42.059 0.200 0.000 1.143 110 L HN 0.791 nan 8.230 nan 0.000 0.452 111 G N 2.434 111.378 108.800 0.240 0.000 2.939 111 G HA2 0.242 4.202 3.960 -0.000 0.000 0.216 111 G HA3 0.242 4.202 3.960 -0.000 0.000 0.216 111 G C 0.307 175.170 174.900 -0.061 0.000 1.125 111 G CA 0.076 45.224 45.100 0.082 0.000 0.766 111 G HN 0.628 nan 8.290 nan 0.000 0.541 112 Q N -0.460 119.238 119.800 -0.170 0.000 2.687 112 Q HA 0.467 4.807 4.340 -0.000 0.000 0.305 112 Q C -2.878 173.085 176.000 -0.062 0.000 1.006 112 Q CA -2.047 53.623 55.803 -0.222 0.000 0.763 112 Q CB 0.816 29.300 28.738 -0.422 0.000 1.506 112 Q HN -0.136 nan 8.270 nan 0.000 0.459 113 P HA 0.008 nan 4.420 nan 0.000 0.268 113 P C -1.004 176.401 177.300 0.176 0.000 1.208 113 P CA 0.035 63.172 63.100 0.063 0.000 0.777 113 P CB 0.498 32.221 31.700 0.038 0.000 0.875 114 K N 0.696 121.227 120.400 0.218 0.000 2.270 114 K HA 0.521 4.841 4.320 -0.000 0.000 0.276 114 K C -0.115 176.635 176.600 0.251 0.000 1.023 114 K CA -0.264 56.202 56.287 0.298 0.000 0.955 114 K CB 0.619 33.240 32.500 0.201 0.000 0.975 114 K HN 0.518 nan 8.250 nan 0.000 0.471 115 A N 3.318 126.332 122.820 0.323 0.000 2.343 115 A HA 0.353 4.673 4.320 -0.000 0.000 0.308 115 A C -0.972 176.760 177.584 0.247 0.000 1.092 115 A CA -0.835 51.349 52.037 0.245 0.000 0.751 115 A CB 0.658 19.800 19.000 0.236 0.000 1.203 115 A HN 0.870 nan 8.150 nan 0.000 0.452 116 N N 3.213 122.019 118.700 0.177 0.000 2.430 116 N HA 0.524 5.264 4.740 -0.000 0.000 0.292 116 N C -2.535 173.000 175.510 0.042 0.000 1.051 116 N CA -1.476 51.654 53.050 0.134 0.000 0.917 116 N CB 1.693 40.264 38.487 0.140 0.000 1.164 116 N HN 0.497 nan 8.380 nan 0.000 0.484 117 P HA 0.018 nan 4.420 nan 0.000 0.269 117 P C -0.880 176.428 177.300 0.014 0.000 1.215 117 P CA -0.133 62.943 63.100 -0.039 0.000 0.780 117 P CB 0.429 31.936 31.700 -0.323 0.000 0.898 118 T N -0.213 114.383 114.554 0.069 0.000 2.891 118 T HA 0.285 4.635 4.350 -0.000 0.000 0.315 118 T C 0.356 175.084 174.700 0.047 0.000 1.054 118 T CA -0.675 61.456 62.100 0.052 0.000 0.958 118 T CB -0.243 68.667 68.868 0.070 0.000 1.008 118 T HN 0.098 nan 8.240 nan 0.000 0.521 119 V N 4.484 124.400 119.914 0.004 0.000 2.470 119 V HA 0.290 4.410 4.120 -0.000 0.000 0.276 119 V C 0.575 176.674 176.094 0.009 0.000 1.040 119 V CA -0.081 62.215 62.300 -0.006 0.000 1.008 119 V CB 0.547 32.336 31.823 -0.057 0.000 0.990 119 V HN 0.949 nan 8.190 nan 0.000 0.477 120 T N 6.646 121.231 114.554 0.052 0.000 2.812 120 T HA 0.598 4.948 4.350 -0.000 0.000 0.282 120 T C -0.717 174.023 174.700 0.066 0.000 0.990 120 T CA -0.411 61.700 62.100 0.018 0.000 0.960 120 T CB 1.594 70.507 68.868 0.076 0.000 0.948 120 T HN 0.385 nan 8.240 nan 0.000 0.438 121 L N 3.524 124.722 121.223 -0.042 0.000 2.329 121 L HA 0.778 5.118 4.340 -0.000 0.000 0.279 121 L C -1.758 175.090 176.870 -0.036 0.000 1.014 121 L CA -0.704 54.185 54.840 0.081 0.000 0.814 121 L CB 0.686 42.783 42.059 0.062 0.000 1.257 121 L HN 0.523 nan 8.230 nan 0.000 0.424 122 F N 4.967 124.960 119.950 0.072 0.000 2.469 122 F HA 0.682 5.209 4.527 -0.000 0.000 0.332 122 F C -2.056 173.740 175.800 -0.007 0.000 1.103 122 F CA -2.130 55.892 58.000 0.035 0.000 0.979 122 F CB 1.265 40.276 39.000 0.017 0.000 1.137 122 F HN 0.399 nan 8.300 nan 0.000 0.463 123 P HA 0.226 nan 4.420 nan 0.000 0.276 123 P C -2.603 174.602 177.300 -0.158 0.000 1.244 123 P CA -1.507 61.561 63.100 -0.054 0.000 0.801 123 P CB 0.059 31.812 31.700 0.089 0.000 1.006 124 P HA 0.013 nan 4.420 nan 0.000 0.266 124 P C -0.190 177.001 177.300 -0.182 0.000 1.215 124 P CA 0.234 63.096 63.100 -0.396 0.000 0.763 124 P CB 0.041 31.316 31.700 -0.709 0.000 0.806 125 S N 2.173 117.816 115.700 -0.096 0.000 2.580 125 S HA 0.054 4.524 4.470 -0.000 0.000 0.266 125 S C 1.456 176.045 174.600 -0.019 0.000 1.354 125 S CA -0.312 57.871 58.200 -0.028 0.000 1.008 125 S CB -0.065 63.123 63.200 -0.019 0.000 0.898 125 S HN 0.420 nan 8.310 nan 0.000 0.555 126 S N 0.689 116.398 115.700 0.014 0.000 2.368 126 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 126 S C 1.796 176.401 174.600 0.008 0.000 1.029 126 S CA 1.225 59.440 58.200 0.025 0.000 0.988 126 S CB -0.572 62.650 63.200 0.036 0.000 0.838 126 S HN 0.856 nan 8.310 nan 0.000 0.462 127 E N 1.533 121.732 120.200 -0.002 0.000 2.085 127 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 127 E C 2.030 178.617 176.600 -0.021 0.000 0.994 127 E CA 1.270 57.664 56.400 -0.010 0.000 0.801 127 E CB -0.134 29.558 29.700 -0.014 0.000 0.743 127 E HN 0.596 nan 8.360 nan 0.000 0.453 128 E N -0.230 119.948 120.200 -0.037 0.000 2.072 128 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 128 E C 2.063 178.636 176.600 -0.045 0.000 0.985 128 E CA 0.831 57.198 56.400 -0.056 0.000 0.801 128 E CB -0.081 29.564 29.700 -0.090 0.000 0.750 128 E HN 0.312 nan 8.360 nan 0.000 0.452 129 L N 0.627 121.831 121.223 -0.033 0.000 2.131 129 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 129 L C 2.669 179.543 176.870 0.007 0.000 1.092 129 L CA 0.987 55.825 54.840 -0.002 0.000 0.759 129 L CB -0.327 41.752 42.059 0.032 0.000 0.903 129 L HN 0.207 nan 8.230 nan 0.000 0.435 130 Q N 0.160 119.961 119.800 0.001 0.000 1.985 130 Q HA -0.202 4.138 4.340 -0.000 0.000 0.207 130 Q C 2.180 178.179 176.000 -0.003 0.000 0.996 130 Q CA 2.264 58.069 55.803 0.003 0.000 0.851 130 Q CB -0.389 28.348 28.738 -0.001 0.000 0.921 130 Q HN 0.496 nan 8.270 nan 0.000 0.418 131 A N 0.606 123.419 122.820 -0.012 0.000 2.259 131 A HA -0.160 4.160 4.320 -0.000 0.000 0.212 131 A C 0.409 177.985 177.584 -0.013 0.000 1.178 131 A CA 0.980 53.007 52.037 -0.015 0.000 0.734 131 A CB -0.998 17.986 19.000 -0.026 0.000 0.774 131 A HN 0.712 nan 8.150 nan 0.000 0.481 132 N N -1.545 117.151 118.700 -0.007 0.000 2.780 132 N HA -0.157 4.583 4.740 -0.000 0.000 0.247 132 N C -0.903 174.600 175.510 -0.011 0.000 1.076 132 N CA 0.898 53.948 53.050 0.001 0.000 0.688 132 N CB -0.963 37.527 38.487 0.005 0.000 0.957 132 N HN 0.628 nan 8.380 nan 0.000 0.551 133 K N 0.293 120.676 120.400 -0.028 0.000 2.469 133 K HA 0.774 5.094 4.320 -0.000 0.000 0.254 133 K C -1.206 175.342 176.600 -0.087 0.000 0.939 133 K CA -0.331 55.925 56.287 -0.053 0.000 0.812 133 K CB 2.125 34.585 32.500 -0.067 0.000 1.301 133 K HN 0.270 nan 8.250 nan 0.000 0.433 134 A N 1.562 124.312 122.820 -0.117 0.000 2.385 134 A HA 0.576 4.896 4.320 -0.000 0.000 0.290 134 A C -1.105 176.328 177.584 -0.251 0.000 1.094 134 A CA -0.625 51.278 52.037 -0.223 0.000 0.729 134 A CB 1.131 19.972 19.000 -0.265 0.000 1.194 134 A HN 0.512 nan 8.150 nan 0.000 0.442 135 T N 3.810 118.202 114.554 -0.270 0.000 2.812 135 T HA 0.546 4.896 4.350 -0.000 0.000 0.282 135 T C -0.371 174.174 174.700 -0.257 0.000 0.990 135 T CA -0.538 61.414 62.100 -0.246 0.000 0.960 135 T CB 0.971 69.694 68.868 -0.242 0.000 0.948 135 T HN 0.440 nan 8.240 nan 0.000 0.438 136 L N 3.156 124.245 121.223 -0.223 0.000 2.343 136 L HA 0.717 5.057 4.340 -0.000 0.000 0.275 136 L C -0.218 176.716 176.870 0.106 0.000 1.056 136 L CA -0.716 54.069 54.840 -0.092 0.000 0.804 136 L CB 1.635 43.642 42.059 -0.087 0.000 1.203 136 L HN 0.431 nan 8.230 nan 0.000 0.440 137 V N 1.477 121.529 119.914 0.229 0.000 2.760 137 V HA 0.297 4.417 4.120 -0.000 0.000 0.309 137 V C -0.677 175.670 176.094 0.422 0.000 1.077 137 V CA -0.669 61.809 62.300 0.296 0.000 0.910 137 V CB 2.519 34.376 31.823 0.056 0.000 1.008 137 V HN 0.911 nan 8.190 nan 0.000 0.424 138 c N 6.833 125.682 118.600 0.415 0.000 2.264 138 c HA 0.666 5.236 4.570 -0.000 0.000 0.322 138 c C -0.250 173.972 174.090 0.221 0.000 1.210 138 c CA -0.687 55.796 56.329 0.256 0.000 1.539 138 c CB -0.358 42.166 42.510 0.024 0.000 2.167 138 c HN 0.796 nan 8.230 nan 0.000 0.463 139 L N 8.081 129.458 121.223 0.257 0.000 2.281 139 L HA 0.633 4.973 4.340 -0.000 0.000 0.285 139 L C -0.450 176.520 176.870 0.167 0.000 1.074 139 L CA 0.413 55.382 54.840 0.214 0.000 0.817 139 L CB 0.478 42.700 42.059 0.271 0.000 1.168 139 L HN 0.609 nan 8.230 nan 0.000 0.434 140 I N 5.310 125.979 120.570 0.165 0.000 2.382 140 I HA 0.535 4.705 4.170 -0.000 0.000 0.286 140 I C -0.097 176.224 176.117 0.339 0.000 1.002 140 I CA -0.254 61.137 61.300 0.151 0.000 1.135 140 I CB 1.334 39.343 38.000 0.014 0.000 1.288 140 I HN 0.749 nan 8.210 nan 0.000 0.448 141 S N 3.065 118.952 115.700 0.312 0.000 2.685 141 S HA 0.464 4.934 4.470 -0.000 0.000 0.282 141 S C -0.552 174.242 174.600 0.324 0.000 1.159 141 S CA -0.732 57.663 58.200 0.325 0.000 0.833 141 S CB 2.103 65.406 63.200 0.171 0.000 1.151 141 S HN 0.722 nan 8.310 nan 0.000 0.485 142 D N 0.717 121.213 120.400 0.160 0.000 2.737 142 D HA -0.130 4.510 4.640 -0.000 0.000 0.238 142 D C -0.660 175.764 176.300 0.207 0.000 1.157 142 D CA 1.416 55.488 54.000 0.120 0.000 0.694 142 D CB -1.503 39.358 40.800 0.101 0.000 1.021 142 D HN 0.574 nan 8.370 nan 0.000 0.420 143 F N -0.893 119.098 119.950 0.068 0.000 2.603 143 F HA 0.781 5.308 4.527 -0.000 0.000 0.317 143 F C -1.006 174.886 175.800 0.154 0.000 1.066 143 F CA -1.363 56.618 58.000 -0.032 0.000 0.941 143 F CB 1.743 40.542 39.000 -0.336 0.000 1.291 143 F HN -0.075 nan 8.300 nan 0.000 0.472 144 Y N 1.442 121.862 120.300 0.200 0.000 2.409 144 Y HA 0.485 5.035 4.550 -0.000 0.000 0.321 144 Y C -3.170 172.910 175.900 0.300 0.000 1.209 144 Y CA -2.113 56.088 58.100 0.169 0.000 1.086 144 Y CB 2.035 40.586 38.460 0.151 0.000 1.320 144 Y HN 0.475 nan 8.280 nan 0.000 0.440 145 P HA 0.196 nan 4.420 nan 0.000 0.271 145 P C -0.208 176.880 177.300 -0.353 0.000 1.238 145 P CA 0.225 62.852 63.100 -0.789 0.000 0.794 145 P CB 0.669 32.066 31.700 -0.505 0.000 0.959 146 G N -0.137 108.202 108.800 -0.769 0.000 3.515 146 G HA2 0.528 4.488 3.960 -0.000 0.000 0.288 146 G HA3 0.528 4.488 3.960 -0.000 0.000 0.288 146 G C -0.632 174.125 174.900 -0.238 0.000 1.012 146 G CA -0.025 44.423 45.100 -1.088 0.000 1.689 146 G HN 0.631 nan 8.290 nan 0.000 0.572 147 A N 0.560 123.457 122.820 0.129 0.000 2.547 147 A HA 0.744 5.064 4.320 -0.000 0.000 0.298 147 A C -0.739 176.930 177.584 0.142 0.000 1.062 147 A CA -0.175 51.928 52.037 0.110 0.000 0.748 147 A CB 1.149 20.156 19.000 0.012 0.000 1.288 147 A HN 1.707 nan 8.150 nan 0.000 0.396 148 V N -1.476 118.460 119.914 0.036 0.000 3.206 148 V HA 0.930 5.050 4.120 -0.000 0.000 0.305 148 V C -0.479 175.589 176.094 -0.043 0.000 1.257 148 V CA -0.682 61.581 62.300 -0.062 0.000 1.057 148 V CB 1.451 33.057 31.823 -0.361 0.000 1.075 148 V HN 0.944 nan 8.190 nan 0.000 0.443 149 T N 1.782 116.301 114.554 -0.058 0.000 2.779 149 T HA 0.704 5.054 4.350 -0.000 0.000 0.280 149 T C -0.258 174.398 174.700 -0.073 0.000 0.987 149 T CA -0.269 61.806 62.100 -0.040 0.000 0.966 149 T CB 1.354 70.206 68.868 -0.027 0.000 0.933 149 T HN 0.779 nan 8.240 nan 0.000 0.442 150 V N 2.122 122.004 119.914 -0.053 0.000 2.973 150 V HA 0.960 5.080 4.120 -0.000 0.000 0.314 150 V C 0.237 176.283 176.094 -0.079 0.000 1.066 150 V CA -0.830 61.407 62.300 -0.104 0.000 1.021 150 V CB 1.480 33.265 31.823 -0.064 0.000 1.076 150 V HN 1.079 nan 8.190 nan 0.000 0.462 151 A N 1.168 123.876 122.820 -0.188 0.000 2.589 151 A HA 0.770 5.090 4.320 -0.000 0.000 0.296 151 A C -2.087 175.355 177.584 -0.237 0.000 1.062 151 A CA -0.610 51.378 52.037 -0.083 0.000 0.686 151 A CB 1.106 20.073 19.000 -0.055 0.000 1.282 151 A HN 0.721 nan 8.150 nan 0.000 0.404 152 W N 0.647 121.950 121.300 0.005 0.000 2.799 152 W HA 0.739 5.399 4.660 -0.000 0.000 0.349 152 W C -0.132 176.373 176.519 -0.023 0.000 1.100 152 W CA -0.352 57.003 57.345 0.017 0.000 1.174 152 W CB 2.057 31.544 29.460 0.045 0.000 1.427 152 W HN 0.560 nan 8.180 nan 0.000 0.547 153 K N 1.806 122.325 120.400 0.198 0.000 2.615 153 K HA 0.599 4.919 4.320 -0.000 0.000 0.249 153 K C -1.082 175.411 176.600 -0.179 0.000 0.977 153 K CA -0.870 55.422 56.287 0.008 0.000 0.833 153 K CB 1.955 34.447 32.500 -0.015 0.000 1.208 153 K HN 0.481 nan 8.250 nan 0.000 0.443 154 A N 2.603 125.199 122.820 -0.374 0.000 2.269 154 A HA 0.272 4.592 4.320 -0.000 0.000 0.302 154 A C 0.272 177.597 177.584 -0.432 0.000 1.266 154 A CA 0.205 51.727 52.037 -0.859 0.000 0.894 154 A CB 0.044 18.414 19.000 -1.050 0.000 1.147 154 A HN 0.901 nan 8.150 nan 0.000 0.537 155 D N 1.517 121.718 120.400 -0.332 0.000 2.751 155 D HA -0.191 4.449 4.640 -0.000 0.000 0.233 155 D C 1.230 177.510 176.300 -0.033 0.000 1.149 155 D CA 2.867 56.830 54.000 -0.062 0.000 0.682 155 D CB -1.065 39.813 40.800 0.130 0.000 1.068 155 D HN 1.832 nan 8.370 nan 0.000 0.429 156 G N -1.857 106.909 108.800 -0.057 0.000 2.397 156 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.211 156 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.211 156 G C 0.349 175.228 174.900 -0.035 0.000 1.077 156 G CA 0.478 45.560 45.100 -0.031 0.000 0.649 156 G HN 0.885 nan 8.290 nan 0.000 0.511 157 S N 3.923 119.596 115.700 -0.046 0.000 2.513 157 S HA 0.610 5.080 4.470 -0.000 0.000 0.276 157 S C -2.010 172.563 174.600 -0.045 0.000 1.254 157 S CA -1.002 57.178 58.200 -0.033 0.000 1.053 157 S CB 1.406 64.596 63.200 -0.016 0.000 0.958 157 S HN 0.372 nan 8.310 nan 0.000 0.491 158 P HA 0.103 nan 4.420 nan 0.000 0.267 158 P C -1.071 176.237 177.300 0.013 0.000 1.200 158 P CA -0.195 62.911 63.100 0.009 0.000 0.772 158 P CB 0.485 32.196 31.700 0.018 0.000 0.855 159 V N 4.207 124.155 119.914 0.057 0.000 2.483 159 V HA 0.195 4.315 4.120 -0.000 0.000 0.297 159 V C 1.150 177.287 176.094 0.071 0.000 1.027 159 V CA -0.341 61.987 62.300 0.047 0.000 0.855 159 V CB 1.945 33.784 31.823 0.026 0.000 0.995 159 V HN 0.525 nan 8.190 nan 0.000 0.424 160 K N 2.353 122.772 120.400 0.032 0.000 2.202 160 K HA 0.252 4.572 4.320 -0.000 0.000 0.201 160 K C 1.711 178.302 176.600 -0.016 0.000 1.051 160 K CA 1.142 57.441 56.287 0.020 0.000 0.977 160 K CB 0.284 32.793 32.500 0.016 0.000 0.792 160 K HN 0.763 nan 8.250 nan 0.000 0.469 161 A N 0.930 123.738 122.820 -0.021 0.000 2.404 161 A HA -0.097 4.223 4.320 -0.000 0.000 0.189 161 A C 1.700 179.239 177.584 -0.075 0.000 1.145 161 A CA 1.862 53.880 52.037 -0.032 0.000 0.839 161 A CB -1.489 17.506 19.000 -0.008 0.000 0.848 161 A HN 0.326 nan 8.150 nan 0.000 0.545 162 G N -0.752 107.993 108.800 -0.091 0.000 3.356 162 G HA2 0.405 4.365 3.960 -0.000 0.000 0.239 162 G HA3 0.405 4.365 3.960 -0.000 0.000 0.239 162 G C -0.213 174.552 174.900 -0.226 0.000 1.252 162 G CA 0.294 45.325 45.100 -0.115 0.000 1.611 162 G HN 0.386 nan 8.290 nan 0.000 0.580 163 V N 0.305 120.058 119.914 -0.267 0.000 2.555 163 V HA 0.551 4.671 4.120 -0.000 0.000 0.302 163 V C -0.718 175.160 176.094 -0.360 0.000 1.038 163 V CA -0.929 61.129 62.300 -0.404 0.000 0.887 163 V CB 2.028 33.618 31.823 -0.388 0.000 0.991 163 V HN 0.279 nan 8.190 nan 0.000 0.434 164 E N 1.762 121.631 120.200 -0.553 0.000 2.314 164 E HA 0.575 4.925 4.350 -0.000 0.000 0.272 164 E C -1.171 175.268 176.600 -0.268 0.000 0.884 164 E CA -0.603 55.525 56.400 -0.453 0.000 0.753 164 E CB 2.550 31.865 29.700 -0.642 0.000 1.213 164 E HN 0.588 nan 8.360 nan 0.000 0.432 165 T N 1.296 115.805 114.554 -0.076 0.000 2.861 165 T HA 0.411 4.761 4.350 -0.000 0.000 0.287 165 T C 0.029 174.757 174.700 0.047 0.000 1.003 165 T CA -0.649 61.475 62.100 0.039 0.000 0.977 165 T CB 1.512 70.436 68.868 0.094 0.000 0.996 165 T HN 0.570 nan 8.240 nan 0.000 0.448 166 T N 1.037 115.643 114.554 0.087 0.000 2.849 166 T HA 0.582 4.932 4.350 -0.000 0.000 0.284 166 T C 0.099 174.867 174.700 0.113 0.000 1.004 166 T CA -0.872 61.285 62.100 0.096 0.000 1.021 166 T CB 0.488 69.424 68.868 0.113 0.000 1.013 166 T HN 0.138 nan 8.240 nan 0.000 0.527 167 K N 2.360 122.825 120.400 0.109 0.000 2.295 167 K HA 0.363 4.683 4.320 -0.000 0.000 0.270 167 K C -2.266 174.439 176.600 0.174 0.000 1.011 167 K CA -2.343 54.021 56.287 0.127 0.000 0.953 167 K CB 0.022 32.586 32.500 0.107 0.000 0.956 167 K HN 0.506 nan 8.250 nan 0.000 0.477 168 P HA -0.024 nan 4.420 nan 0.000 0.260 168 P C -0.825 176.653 177.300 0.296 0.000 1.185 168 P CA 0.232 63.526 63.100 0.322 0.000 0.763 168 P CB 0.468 32.354 31.700 0.309 0.000 0.776 169 S N 3.181 118.994 115.700 0.188 0.000 2.594 169 S HA 0.175 4.645 4.470 -0.000 0.000 0.322 169 S C 0.062 174.557 174.600 -0.176 0.000 1.085 169 S CA -0.713 57.503 58.200 0.028 0.000 1.116 169 S CB 0.413 63.625 63.200 0.021 0.000 0.979 169 S HN 0.324 nan 8.310 nan 0.000 0.465 170 K N 3.362 123.462 120.400 -0.499 0.000 2.466 170 K HA -0.008 4.312 4.320 -0.000 0.000 0.278 170 K C 0.528 176.893 176.600 -0.391 0.000 1.048 170 K CA 0.423 56.189 56.287 -0.869 0.000 1.088 170 K CB 0.340 32.301 32.500 -0.897 0.000 0.884 170 K HN 0.601 nan 8.250 nan 0.000 0.478 171 Q N 1.144 120.754 119.800 -0.316 0.000 2.527 171 Q HA -0.003 4.337 4.340 -0.000 0.000 0.189 171 Q C 1.475 177.386 176.000 -0.148 0.000 1.116 171 Q CA 0.206 55.908 55.803 -0.169 0.000 1.169 171 Q CB 0.413 29.081 28.738 -0.116 0.000 1.211 171 Q HN 0.829 nan 8.270 nan 0.000 0.649 172 S N 0.142 115.785 115.700 -0.096 0.000 2.447 172 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 172 S C 1.020 175.574 174.600 -0.077 0.000 1.006 172 S CA 1.176 59.330 58.200 -0.076 0.000 0.957 172 S CB -0.274 62.895 63.200 -0.051 0.000 0.773 172 S HN 0.718 nan 8.310 nan 0.000 0.507 173 N N 1.350 120.001 118.700 -0.081 0.000 2.268 173 N HA 0.081 4.821 4.740 -0.000 0.000 0.204 173 N C -0.173 175.281 175.510 -0.094 0.000 1.124 173 N CA 0.436 53.444 53.050 -0.071 0.000 0.838 173 N CB -1.053 37.406 38.487 -0.047 0.000 0.994 173 N HN 0.582 nan 8.380 nan 0.000 0.489 174 N N -1.295 117.323 118.700 -0.137 0.000 2.857 174 N HA -0.235 4.505 4.740 -0.000 0.000 0.242 174 N C -0.603 174.839 175.510 -0.114 0.000 0.983 174 N CA 1.168 54.118 53.050 -0.166 0.000 0.934 174 N CB -0.942 37.475 38.487 -0.117 0.000 1.115 174 N HN 0.358 nan 8.380 nan 0.000 0.593 175 K N 0.005 120.362 120.400 -0.072 0.000 2.107 175 K HA 0.387 4.707 4.320 -0.000 0.000 0.251 175 K C -0.586 175.954 176.600 -0.099 0.000 1.012 175 K CA -0.148 56.169 56.287 0.049 0.000 0.920 175 K CB 0.441 32.962 32.500 0.036 0.000 1.033 175 K HN 0.012 nan 8.250 nan 0.000 0.478 176 Y N -0.097 119.921 120.300 -0.471 0.000 2.457 176 Y HA 0.591 5.141 4.550 -0.000 0.000 0.333 176 Y C 0.115 175.612 175.900 -0.671 0.000 1.119 176 Y CA -1.167 56.528 58.100 -0.674 0.000 1.143 176 Y CB 1.810 39.657 38.460 -1.022 0.000 1.230 176 Y HN 0.553 nan 8.280 nan 0.000 0.469 177 A N 1.119 123.863 122.820 -0.127 0.000 2.356 177 A HA 0.999 5.319 4.320 -0.000 0.000 0.323 177 A C -1.073 176.646 177.584 0.224 0.000 1.119 177 A CA -0.189 51.904 52.037 0.092 0.000 0.790 177 A CB 1.138 20.176 19.000 0.064 0.000 1.273 177 A HN 1.065 nan 8.150 nan 0.000 0.452 178 A N 0.291 123.304 122.820 0.322 0.000 2.608 178 A HA 0.845 5.165 4.320 -0.000 0.000 0.292 178 A C -0.476 177.236 177.584 0.213 0.000 1.066 178 A CA 0.179 52.383 52.037 0.278 0.000 0.676 178 A CB 0.915 20.137 19.000 0.371 0.000 1.277 178 A HN 2.374 nan 8.150 nan 0.000 0.413 179 S N -0.247 115.561 115.700 0.179 0.000 2.607 179 S HA 0.914 5.384 4.470 -0.000 0.000 0.273 179 S C -0.615 174.109 174.600 0.206 0.000 1.148 179 S CA -0.227 58.083 58.200 0.184 0.000 0.833 179 S CB 1.637 64.939 63.200 0.169 0.000 1.130 179 S HN 1.988 nan 8.310 nan 0.000 0.470 180 S N 0.358 116.229 115.700 0.285 0.000 2.546 180 S HA 0.846 5.316 4.470 -0.000 0.000 0.274 180 S C -1.949 172.965 174.600 0.523 0.000 1.121 180 S CA -0.706 57.713 58.200 0.366 0.000 0.887 180 S CB 1.129 64.621 63.200 0.486 0.000 1.094 180 S HN 1.353 nan 8.310 nan 0.000 0.474 181 Y N 1.347 121.766 120.300 0.198 0.000 2.597 181 Y HA 0.798 5.348 4.550 -0.000 0.000 0.340 181 Y C -1.932 173.705 175.900 -0.437 0.000 1.097 181 Y CA -1.281 56.778 58.100 -0.069 0.000 1.037 181 Y CB 1.058 39.484 38.460 -0.057 0.000 1.305 181 Y HN 0.617 nan 8.280 nan 0.000 0.463 182 L N 3.324 124.394 121.223 -0.255 0.000 2.406 182 L HA 0.642 4.982 4.340 -0.000 0.000 0.272 182 L C -1.155 175.622 176.870 -0.156 0.000 0.980 182 L CA -0.568 54.026 54.840 -0.411 0.000 0.831 182 L CB 2.109 43.676 42.059 -0.821 0.000 1.253 182 L HN 0.955 nan 8.230 nan 0.000 0.406 183 S N 5.454 121.118 115.700 -0.060 0.000 2.509 183 S HA 0.896 5.366 4.470 -0.000 0.000 0.297 183 S C -0.633 173.929 174.600 -0.063 0.000 1.118 183 S CA -0.739 57.423 58.200 -0.062 0.000 1.074 183 S CB 1.953 65.151 63.200 -0.003 0.000 1.038 183 S HN 0.458 nan 8.310 nan 0.000 0.498 184 L N -1.333 119.851 121.223 -0.066 0.000 2.765 184 L HA 0.739 5.079 4.340 -0.000 0.000 0.263 184 L C -0.114 176.760 176.870 0.007 0.000 1.068 184 L CA -1.144 53.691 54.840 -0.009 0.000 0.903 184 L CB 0.937 43.011 42.059 0.025 0.000 1.512 184 L HN 0.567 nan 8.230 nan 0.000 0.404 185 T N -1.382 113.203 114.554 0.052 0.000 2.916 185 T HA 0.371 4.721 4.350 -0.000 0.000 0.303 185 T C -1.769 172.998 174.700 0.112 0.000 1.025 185 T CA -0.759 61.381 62.100 0.066 0.000 1.142 185 T CB 0.887 69.798 68.868 0.071 0.000 0.947 185 T HN 0.596 nan 8.240 nan 0.000 0.544 186 P HA -0.081 nan 4.420 nan 0.000 0.216 186 P C 1.062 178.484 177.300 0.202 0.000 1.150 186 P CA 1.171 64.372 63.100 0.168 0.000 0.843 186 P CB 0.127 31.894 31.700 0.112 0.000 0.787 187 E N -0.560 119.718 120.200 0.132 0.000 2.072 187 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 187 E C 2.173 178.857 176.600 0.139 0.000 0.985 187 E CA 0.944 57.406 56.400 0.103 0.000 0.801 187 E CB -0.891 28.848 29.700 0.065 0.000 0.750 187 E HN 0.330 nan 8.360 nan 0.000 0.452 188 Q N -0.236 119.672 119.800 0.179 0.000 2.096 188 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 188 Q C 1.886 178.129 176.000 0.405 0.000 0.993 188 Q CA 1.559 57.525 55.803 0.271 0.000 0.862 188 Q CB -0.373 28.513 28.738 0.247 0.000 0.915 188 Q HN 0.540 nan 8.270 nan 0.000 0.416 189 W N 1.018 122.379 121.300 0.101 0.000 2.335 189 W HA -0.214 4.446 4.660 -0.000 0.000 0.311 189 W C 1.364 177.955 176.519 0.120 0.000 1.213 189 W CA 0.892 58.266 57.345 0.048 0.000 1.274 189 W CB 0.087 29.520 29.460 -0.044 0.000 1.148 189 W HN -0.032 nan 8.180 nan 0.000 0.498 190 K N 0.833 121.230 120.400 -0.005 0.000 2.525 190 K HA 0.001 4.321 4.320 -0.000 0.000 0.192 190 K C 1.753 178.304 176.600 -0.082 0.000 1.029 190 K CA 0.619 56.831 56.287 -0.125 0.000 1.029 190 K CB -0.356 32.101 32.500 -0.072 0.000 0.814 190 K HN 0.004 nan 8.250 nan 0.000 0.503 191 S N -0.203 115.479 115.700 -0.030 0.000 2.562 191 S HA 0.019 4.489 4.470 -0.000 0.000 0.221 191 S C -0.173 174.112 174.600 -0.526 0.000 0.975 191 S CA 0.264 58.339 58.200 -0.209 0.000 0.918 191 S CB -0.049 63.033 63.200 -0.197 0.000 0.772 191 S HN 0.376 nan 8.310 nan 0.000 0.531 192 H N -1.056 118.029 119.070 0.024 0.000 2.821 192 H HA 0.456 5.012 4.556 -0.000 0.000 0.373 192 H C 0.562 175.860 175.328 -0.050 0.000 1.165 192 H CA -0.871 55.193 56.048 0.028 0.000 1.154 192 H CB 1.119 30.980 29.762 0.166 0.000 1.765 192 H HN -0.166 nan 8.280 nan 0.000 0.549 193 R N 0.604 121.155 120.500 0.085 0.000 2.090 193 R HA 0.056 4.396 4.340 -0.000 0.000 0.228 193 R C -0.061 176.261 176.300 0.038 0.000 1.110 193 R CA 1.227 57.338 56.100 0.018 0.000 0.973 193 R CB 0.226 30.537 30.300 0.018 0.000 0.869 193 R HN 0.632 nan 8.270 nan 0.000 0.440 194 S N -2.121 113.656 115.700 0.129 0.000 2.567 194 S HA 0.500 4.970 4.470 -0.000 0.000 0.270 194 S C -1.594 173.183 174.600 0.295 0.000 1.152 194 S CA -1.097 57.213 58.200 0.183 0.000 0.835 194 S CB 1.262 64.522 63.200 0.100 0.000 1.115 194 S HN 0.035 nan 8.310 nan 0.000 0.459 195 Y N 0.128 120.535 120.300 0.178 0.000 2.512 195 Y HA 0.743 5.293 4.550 -0.000 0.000 0.348 195 Y C -0.085 175.931 175.900 0.192 0.000 0.990 195 Y CA -0.563 57.676 58.100 0.231 0.000 1.033 195 Y CB 2.850 41.542 38.460 0.387 0.000 1.259 195 Y HN 0.857 nan 8.280 nan 0.000 0.461 196 S N 1.356 117.218 115.700 0.270 0.000 2.532 196 S HA 0.370 4.840 4.470 -0.000 0.000 0.299 196 S C -1.310 173.261 174.600 -0.047 0.000 1.105 196 S CA -0.614 57.647 58.200 0.101 0.000 1.018 196 S CB 1.349 64.563 63.200 0.024 0.000 1.021 196 S HN 0.733 nan 8.310 nan 0.000 0.483 197 c N 4.585 123.029 118.600 -0.260 0.000 2.265 197 c HA 0.520 5.090 4.570 -0.000 0.000 0.332 197 c C -0.163 173.690 174.090 -0.395 0.000 1.248 197 c CA -0.258 55.650 56.329 -0.701 0.000 1.727 197 c CB -0.307 41.758 42.510 -0.742 0.000 2.348 197 c HN 0.817 nan 8.230 nan 0.000 0.519 198 Q N 5.268 124.832 119.800 -0.394 0.000 2.357 198 Q HA 0.530 4.870 4.340 -0.000 0.000 0.266 198 Q C -1.591 174.281 176.000 -0.215 0.000 1.021 198 Q CA -0.203 55.466 55.803 -0.224 0.000 0.784 198 Q CB 1.827 30.475 28.738 -0.150 0.000 1.243 198 Q HN 0.698 nan 8.270 nan 0.000 0.465 199 V N 3.241 123.049 119.914 -0.176 0.000 2.459 199 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 199 V C -0.162 175.866 176.094 -0.110 0.000 1.029 199 V CA -0.508 61.696 62.300 -0.159 0.000 0.874 199 V CB 2.071 33.778 31.823 -0.194 0.000 0.985 199 V HN 0.761 nan 8.190 nan 0.000 0.438 200 T N 3.620 118.121 114.554 -0.089 0.000 2.767 200 T HA 0.546 4.896 4.350 -0.000 0.000 0.284 200 T C -0.802 173.884 174.700 -0.023 0.000 0.973 200 T CA -0.291 61.776 62.100 -0.054 0.000 0.996 200 T CB 0.543 69.382 68.868 -0.048 0.000 0.927 200 T HN 0.797 nan 8.240 nan 0.000 0.456 201 H N 1.224 120.218 119.070 -0.127 0.000 3.096 201 H HA 0.343 4.899 4.556 -0.000 0.000 0.335 201 H C 0.568 175.850 175.328 -0.078 0.000 0.990 201 H CA -0.303 55.666 56.048 -0.132 0.000 1.393 201 H CB 0.759 30.410 29.762 -0.186 0.000 1.742 201 H HN 0.857 nan 8.280 nan 0.000 0.501 202 E N 2.319 122.257 120.200 -0.437 0.000 3.548 202 E HA -0.360 3.990 4.350 -0.000 0.000 0.475 202 E C 1.491 178.007 176.600 -0.141 0.000 1.657 202 E CA 2.611 58.831 56.400 -0.300 0.000 1.249 202 E CB -1.141 28.338 29.700 -0.367 0.000 1.236 202 E HN 0.842 nan 8.360 nan 0.000 0.402 203 G N -1.030 107.713 108.800 -0.095 0.000 2.511 203 G HA2 0.039 3.999 3.960 -0.000 0.000 0.217 203 G HA3 0.039 3.999 3.960 -0.000 0.000 0.217 203 G C -0.070 174.814 174.900 -0.028 0.000 1.133 203 G CA 0.836 45.907 45.100 -0.048 0.000 0.792 203 G HN 0.265 nan 8.290 nan 0.000 0.539 204 S N 0.252 115.943 115.700 -0.014 0.000 2.605 204 S HA 0.559 5.029 4.470 -0.000 0.000 0.308 204 S C -0.564 174.032 174.600 -0.007 0.000 1.113 204 S CA -0.666 57.533 58.200 -0.002 0.000 1.049 204 S CB 2.007 65.218 63.200 0.018 0.000 1.001 204 S HN 0.031 nan 8.310 nan 0.000 0.480 205 T N 2.314 116.855 114.554 -0.021 0.000 2.909 205 T HA 0.625 4.975 4.350 -0.000 0.000 0.286 205 T C -0.377 174.300 174.700 -0.038 0.000 1.002 205 T CA -0.524 61.555 62.100 -0.036 0.000 1.074 205 T CB 1.035 69.880 68.868 -0.039 0.000 0.984 205 T HN 0.482 nan 8.240 nan 0.000 0.495 206 V N 2.398 122.278 119.914 -0.056 0.000 2.668 206 V HA 0.472 4.592 4.120 -0.000 0.000 0.304 206 V C -0.513 175.534 176.094 -0.079 0.000 1.071 206 V CA -0.775 61.491 62.300 -0.056 0.000 0.894 206 V CB 1.967 33.758 31.823 -0.052 0.000 1.008 206 V HN 0.881 nan 8.190 nan 0.000 0.425 207 E N 3.799 123.959 120.200 -0.065 0.000 2.218 207 E HA 0.550 4.900 4.350 -0.000 0.000 0.263 207 E C -1.344 175.223 176.600 -0.054 0.000 0.879 207 E CA -0.823 55.532 56.400 -0.076 0.000 0.762 207 E CB 2.138 31.800 29.700 -0.062 0.000 1.166 207 E HN 0.542 nan 8.360 nan 0.000 0.415 208 K N 1.430 121.791 120.400 -0.064 0.000 2.156 208 K HA 0.532 4.852 4.320 -0.000 0.000 0.250 208 K C -1.244 175.357 176.600 0.003 0.000 0.955 208 K CA -0.372 55.895 56.287 -0.033 0.000 0.855 208 K CB 2.014 34.488 32.500 -0.044 0.000 1.101 208 K HN 0.343 nan 8.250 nan 0.000 0.434 209 T N 1.357 115.934 114.554 0.038 0.000 2.928 209 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 209 T C -0.921 173.858 174.700 0.131 0.000 1.000 209 T CA -0.886 61.269 62.100 0.092 0.000 0.989 209 T CB 0.949 69.857 68.868 0.066 0.000 1.005 209 T HN 0.382 nan 8.240 nan 0.000 0.442 210 V N 0.261 120.311 119.914 0.227 0.000 2.975 210 V HA 1.069 5.189 4.120 -0.000 0.000 0.318 210 V C -0.305 175.967 176.094 0.297 0.000 1.077 210 V CA -1.145 61.326 62.300 0.285 0.000 1.000 210 V CB 1.334 33.392 31.823 0.392 0.000 1.066 210 V HN 1.186 nan 8.190 nan 0.000 0.452 211 A N 2.457 125.427 122.820 0.250 0.000 2.547 211 A HA 0.875 5.195 4.320 -0.000 0.000 0.297 211 A C -3.157 174.386 177.584 -0.069 0.000 1.056 211 A CA -1.499 50.559 52.037 0.035 0.000 0.688 211 A CB 1.488 20.501 19.000 0.022 0.000 1.282 211 A HN 0.771 nan 8.150 nan 0.000 0.400 212 P HA 0.288 nan 4.420 nan 0.000 0.267 212 P C 0.498 177.708 177.300 -0.150 0.000 1.209 212 P CA 0.388 63.187 63.100 -0.502 0.000 0.763 212 P CB 1.004 32.140 31.700 -0.939 0.000 0.816 213 T N -0.857 113.697 114.554 0.001 0.000 2.628 213 T HA 0.424 4.774 4.350 -0.000 0.000 0.223 213 T C 0.036 174.752 174.700 0.025 0.000 0.959 213 T CA -0.289 61.819 62.100 0.013 0.000 1.113 213 T CB 0.787 69.681 68.868 0.044 0.000 2.140 213 T HN 0.273 nan 8.240 nan 0.000 0.516 214 E N -0.211 120.014 120.200 0.040 0.000 4.032 214 E HA 0.164 4.514 4.350 -0.000 0.000 0.202 214 E C 0.847 177.472 176.600 0.042 0.000 1.093 214 E CA -0.182 56.242 56.400 0.040 0.000 1.472 214 E CB 0.501 30.213 29.700 0.020 0.000 1.197 214 E HN 0.725 nan 8.360 nan 0.000 0.396 215 C N 0.156 119.487 119.300 0.052 0.000 2.411 215 C HA 0.116 4.576 4.460 -0.000 0.000 0.279 215 C C 1.215 176.227 174.990 0.036 0.000 1.288 215 C CA 1.341 60.385 59.018 0.043 0.000 1.764 215 C CB -0.153 27.616 27.740 0.050 0.000 1.974 215 C HN 0.429 nan 8.230 nan 0.000 0.498 216 S N 0.000 115.724 115.700 0.040 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.219 58.200 0.032 0.000 1.107 216 S CB 0.000 63.217 63.200 0.028 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517