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 1clz_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQIPVS LPVSLGDQAS IScRSSNNGN TYLEWYLQKP GQSPQLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.286 176.300 -0.023 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 1 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 2 V N 2.121 122.030 119.914 -0.008 0.000 2.313 2 V HA 0.389 4.508 4.120 -0.001 0.000 0.278 2 V C 0.061 176.153 176.094 -0.003 0.000 1.017 2 V CA -0.738 61.563 62.300 0.002 0.000 0.823 2 V CB 1.013 32.857 31.823 0.035 0.000 1.010 2 V HN 0.445 nan 8.190 nan 0.000 0.443 3 L N 5.639 126.867 121.223 0.007 0.000 2.319 3 L HA 0.439 4.778 4.340 -0.001 0.000 0.280 3 L C 0.100 176.983 176.870 0.021 0.000 1.099 3 L CA -0.142 54.708 54.840 0.017 0.000 0.828 3 L CB 0.904 42.978 42.059 0.026 0.000 1.150 3 L HN 0.455 nan 8.230 nan 0.000 0.442 4 M N 2.428 122.040 119.600 0.021 0.000 2.314 4 M HA 0.362 4.841 4.480 -0.001 0.000 0.342 4 M C -0.036 176.302 176.300 0.063 0.000 1.171 4 M CA -0.176 55.138 55.300 0.023 0.000 1.098 4 M CB 1.224 33.817 32.600 -0.011 0.000 1.559 4 M HN 0.460 nan 8.290 nan 0.000 0.459 5 T N 2.507 117.107 114.554 0.077 0.000 2.863 5 T HA 0.585 4.934 4.350 -0.001 0.000 0.285 5 T C -0.470 174.305 174.700 0.125 0.000 1.009 5 T CA -0.769 61.389 62.100 0.096 0.000 0.989 5 T CB 2.107 71.028 68.868 0.088 0.000 1.004 5 T HN 0.489 nan 8.240 nan 0.000 0.455 6 Q N 1.646 121.529 119.800 0.138 0.000 2.356 6 Q HA 0.663 5.003 4.340 -0.001 0.000 0.270 6 Q C -1.191 174.895 176.000 0.144 0.000 1.058 6 Q CA -0.980 54.928 55.803 0.175 0.000 0.802 6 Q CB 2.455 31.315 28.738 0.205 0.000 1.303 6 Q HN 0.715 nan 8.270 nan 0.000 0.444 7 I N 0.317 120.976 120.570 0.148 0.000 2.533 7 I HA 0.722 4.891 4.170 -0.001 0.000 0.290 7 I C -2.902 173.272 176.117 0.095 0.000 1.056 7 I CA -2.197 59.167 61.300 0.106 0.000 1.057 7 I CB 2.079 40.131 38.000 0.087 0.000 1.240 7 I HN 0.333 nan 8.210 nan 0.000 0.423 8 P HA 0.300 nan 4.420 nan 0.000 0.286 8 P C 0.772 178.115 177.300 0.071 0.000 1.292 8 P CA -0.509 62.629 63.100 0.064 0.000 0.842 8 P CB 2.054 33.781 31.700 0.045 0.000 1.207 9 V N -2.610 117.343 119.914 0.065 0.000 2.667 9 V HA 0.016 4.136 4.120 -0.001 0.000 0.252 9 V C 1.061 177.191 176.094 0.059 0.000 1.065 9 V CA 1.354 63.693 62.300 0.066 0.000 1.083 9 V CB -0.984 30.876 31.823 0.061 0.000 0.692 9 V HN 0.579 nan 8.190 nan 0.000 0.468 10 S N -0.210 115.521 115.700 0.052 0.000 2.521 10 S HA 0.735 5.204 4.470 -0.001 0.000 0.295 10 S C -1.266 173.362 174.600 0.046 0.000 1.098 10 S CA -0.594 57.637 58.200 0.051 0.000 0.999 10 S CB 1.705 64.933 63.200 0.046 0.000 1.034 10 S HN 0.389 nan 8.310 nan 0.000 0.483 11 L N 6.134 127.385 121.223 0.048 0.000 2.490 11 L HA 0.552 4.892 4.340 -0.001 0.000 0.256 11 L C -2.798 174.096 176.870 0.040 0.000 1.089 11 L CA -1.433 53.427 54.840 0.033 0.000 0.916 11 L CB 1.660 43.726 42.059 0.012 0.000 1.188 11 L HN 0.400 nan 8.230 nan 0.000 0.476 12 P HA 0.335 nan 4.420 nan 0.000 0.281 12 P C -1.297 176.026 177.300 0.038 0.000 1.252 12 P CA -0.021 63.116 63.100 0.061 0.000 0.778 12 P CB 1.560 33.302 31.700 0.070 0.000 0.895 13 V N 3.079 123.013 119.914 0.033 0.000 3.012 13 V HA 0.437 4.557 4.120 -0.001 0.000 0.307 13 V C -0.428 175.668 176.094 0.003 0.000 1.166 13 V CA -0.392 61.912 62.300 0.007 0.000 0.974 13 V CB 2.499 34.312 31.823 -0.016 0.000 1.040 13 V HN 0.458 nan 8.190 nan 0.000 0.428 14 S N 4.752 120.447 115.700 -0.008 0.000 2.681 14 S HA 0.653 5.122 4.470 -0.001 0.000 0.270 14 S C -0.276 174.305 174.600 -0.033 0.000 1.209 14 S CA -0.572 57.618 58.200 -0.017 0.000 0.988 14 S CB 1.095 64.287 63.200 -0.013 0.000 1.006 14 S HN 0.663 nan 8.310 nan 0.000 0.558 15 L N 1.084 122.283 121.223 -0.040 0.000 2.417 15 L HA 0.435 4.774 4.340 -0.001 0.000 0.268 15 L C 1.525 178.369 176.870 -0.044 0.000 1.158 15 L CA 0.288 55.102 54.840 -0.045 0.000 0.819 15 L CB 0.052 42.083 42.059 -0.047 0.000 1.112 15 L HN 1.035 nan 8.230 nan 0.000 0.458 16 G N 0.867 109.636 108.800 -0.051 0.000 2.184 16 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.264 16 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.264 16 G C 0.149 175.016 174.900 -0.056 0.000 0.975 16 G CA -0.004 45.065 45.100 -0.052 0.000 0.642 16 G HN 0.630 nan 8.290 nan 0.000 0.536 17 D N -0.168 120.197 120.400 -0.059 0.000 2.383 17 D HA 0.534 5.173 4.640 -0.001 0.000 0.248 17 D C 0.614 176.865 176.300 -0.082 0.000 1.170 17 D CA -0.008 53.956 54.000 -0.060 0.000 0.977 17 D CB 0.985 41.755 40.800 -0.051 0.000 1.120 17 D HN 0.323 nan 8.370 nan 0.000 0.481 18 Q N 0.142 119.895 119.800 -0.078 0.000 2.271 18 Q HA 0.605 4.944 4.340 -0.001 0.000 0.258 18 Q C -1.789 174.150 176.000 -0.102 0.000 0.936 18 Q CA -0.736 55.010 55.803 -0.096 0.000 0.909 18 Q CB 1.519 30.210 28.738 -0.077 0.000 1.253 18 Q HN 0.332 nan 8.270 nan 0.000 0.440 19 A N 3.115 125.854 122.820 -0.136 0.000 2.374 19 A HA 0.777 5.096 4.320 -0.001 0.000 0.305 19 A C -1.096 176.388 177.584 -0.167 0.000 1.053 19 A CA -0.643 51.309 52.037 -0.142 0.000 0.726 19 A CB 1.798 20.701 19.000 -0.162 0.000 1.229 19 A HN 0.652 nan 8.150 nan 0.000 0.431 20 S N 1.390 117.010 115.700 -0.133 0.000 2.502 20 S HA 0.697 5.166 4.470 -0.001 0.000 0.304 20 S C -0.620 173.909 174.600 -0.119 0.000 1.097 20 S CA -0.241 57.878 58.200 -0.134 0.000 1.045 20 S CB 0.829 63.979 63.200 -0.082 0.000 1.019 20 S HN 0.559 nan 8.310 nan 0.000 0.481 21 I N 2.154 122.627 120.570 -0.163 0.000 2.530 21 I HA 0.440 4.609 4.170 -0.001 0.000 0.297 21 I C -0.172 175.980 176.117 0.058 0.000 1.011 21 I CA -0.260 60.996 61.300 -0.072 0.000 1.107 21 I CB 2.213 40.125 38.000 -0.148 0.000 1.285 21 I HN 0.465 nan 8.210 nan 0.000 0.436 22 S N 3.601 119.414 115.700 0.189 0.000 2.537 22 S HA 0.546 5.016 4.470 -0.001 0.000 0.301 22 S C -1.114 173.728 174.600 0.403 0.000 1.092 22 S CA -0.629 57.742 58.200 0.286 0.000 1.048 22 S CB 1.919 65.222 63.200 0.171 0.000 1.053 22 S HN 0.709 nan 8.310 nan 0.000 0.501 23 c N 3.161 122.034 118.600 0.456 0.000 2.431 23 c HA 0.754 5.323 4.570 -0.001 0.000 0.321 23 c C -0.537 173.732 174.090 0.298 0.000 1.202 23 c CA -0.535 55.981 56.329 0.311 0.000 1.398 23 c CB 0.416 42.992 42.510 0.109 0.000 2.047 23 c HN 1.026 nan 8.230 nan 0.000 0.465 24 R N 3.941 124.564 120.500 0.204 0.000 2.532 24 R HA 0.608 4.947 4.340 -0.001 0.000 0.297 24 R C -0.313 176.070 176.300 0.140 0.000 0.984 24 R CA 0.004 56.220 56.100 0.194 0.000 0.884 24 R CB 1.823 32.205 30.300 0.136 0.000 1.182 24 R HN 0.920 nan 8.270 nan 0.000 0.442 25 S N 1.765 117.560 115.700 0.159 0.000 2.616 25 S HA 0.149 4.618 4.470 -0.001 0.000 0.277 25 S C 1.114 175.764 174.600 0.083 0.000 1.234 25 S CA -0.512 57.745 58.200 0.095 0.000 1.028 25 S CB 1.842 65.099 63.200 0.095 0.000 0.988 25 S HN 0.704 nan 8.310 nan 0.000 0.522 26 S N 1.608 117.341 115.700 0.054 0.000 2.365 26 S HA -0.225 4.244 4.470 -0.001 0.000 0.225 26 S C 1.228 175.854 174.600 0.043 0.000 1.039 26 S CA 1.235 59.460 58.200 0.042 0.000 1.033 26 S CB -1.090 62.124 63.200 0.024 0.000 0.887 26 S HN 0.940 nan 8.310 nan 0.000 0.447 27 N N 2.404 121.100 118.700 -0.006 0.000 3.115 27 N HA 0.013 4.752 4.740 -0.001 0.000 0.305 27 N C 0.455 175.951 175.510 -0.023 0.000 1.305 27 N CA 0.688 53.745 53.050 0.012 0.000 1.154 27 N CB -0.470 38.043 38.487 0.043 0.000 1.454 27 N HN 0.452 nan 8.380 nan 0.000 0.551 28 N N 1.335 120.009 118.700 -0.042 0.000 3.826 28 N HA -0.262 4.477 4.740 -0.001 0.000 0.217 28 N C 0.711 176.160 175.510 -0.102 0.000 0.197 28 N CA 2.722 55.741 53.050 -0.052 0.000 2.951 28 N CB -1.860 36.612 38.487 -0.025 0.000 1.282 28 N HN 0.582 nan 8.380 nan 0.000 0.338 29 G N 2.368 111.117 108.800 -0.086 0.000 2.362 29 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.305 29 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.305 29 G C 0.485 175.248 174.900 -0.228 0.000 0.439 29 G CA 1.629 46.662 45.100 -0.111 0.000 1.089 29 G HN 1.152 nan 8.290 nan 0.000 0.404 30 N N -1.494 117.097 118.700 -0.181 0.000 6.420 30 N HA -0.193 4.546 4.740 -0.001 0.000 0.404 30 N C 0.235 175.536 175.510 -0.348 0.000 0.965 30 N CA 1.509 54.435 53.050 -0.207 0.000 1.925 30 N CB -0.800 37.578 38.487 -0.180 0.000 0.731 30 N HN 0.514 nan 8.380 nan 0.000 0.511 31 T N 1.652 116.047 114.554 -0.265 0.000 2.902 31 T HA 0.460 4.809 4.350 -0.001 0.000 0.283 31 T C -0.329 174.168 174.700 -0.339 0.000 1.009 31 T CA -0.193 61.737 62.100 -0.283 0.000 1.051 31 T CB 0.602 69.421 68.868 -0.081 0.000 0.999 31 T HN 0.317 nan 8.240 nan 0.000 0.474 32 Y N 2.028 122.241 120.300 -0.145 0.000 2.817 32 Y HA 0.492 5.042 4.550 -0.001 0.000 0.339 32 Y C -0.135 175.639 175.900 -0.210 0.000 1.281 32 Y CA -1.041 56.974 58.100 -0.140 0.000 1.564 32 Y CB -0.190 38.174 38.460 -0.160 0.000 1.628 32 Y HN 0.378 nan 8.280 nan 0.000 0.489 33 L N 1.977 123.127 121.223 -0.121 0.000 2.322 33 L HA 0.585 4.924 4.340 -0.001 0.000 0.281 33 L C -0.664 176.103 176.870 -0.173 0.000 1.014 33 L CA -0.212 54.439 54.840 -0.314 0.000 0.815 33 L CB 1.397 43.024 42.059 -0.721 0.000 1.247 33 L HN 0.374 nan 8.230 nan 0.000 0.421 34 E N 2.866 122.951 120.200 -0.192 0.000 2.410 34 E HA 0.427 4.776 4.350 -0.001 0.000 0.269 34 E C -1.974 174.455 176.600 -0.285 0.000 0.937 34 E CA -0.595 55.743 56.400 -0.102 0.000 0.793 34 E CB 1.850 31.579 29.700 0.049 0.000 1.314 34 E HN 0.449 nan 8.360 nan 0.000 0.447 35 W N 0.775 122.063 121.300 -0.020 0.000 2.683 35 W HA 0.443 5.102 4.660 -0.001 0.000 0.329 35 W C -1.183 175.233 176.519 -0.172 0.000 1.037 35 W CA -0.468 56.910 57.345 0.055 0.000 1.232 35 W CB 1.109 30.629 29.460 0.100 0.000 1.390 35 W HN 0.394 nan 8.180 nan 0.000 0.465 36 Y N 3.321 123.873 120.300 0.420 0.000 2.409 36 Y HA 0.630 5.179 4.550 -0.001 0.000 0.343 36 Y C -0.298 175.713 175.900 0.185 0.000 0.973 36 Y CA -1.157 57.102 58.100 0.264 0.000 1.064 36 Y CB 1.777 40.410 38.460 0.288 0.000 1.207 36 Y HN 0.197 nan 8.280 nan 0.000 0.452 37 L N 3.725 124.996 121.223 0.079 0.000 2.362 37 L HA 0.545 4.884 4.340 -0.001 0.000 0.275 37 L C -1.175 175.656 176.870 -0.065 0.000 0.998 37 L CA -0.620 54.056 54.840 -0.272 0.000 0.820 37 L CB 1.811 43.605 42.059 -0.442 0.000 1.270 37 L HN 0.703 nan 8.230 nan 0.000 0.415 38 Q N 5.050 124.810 119.800 -0.066 0.000 2.347 38 Q HA 0.349 4.688 4.340 -0.001 0.000 0.265 38 Q C -1.312 174.677 176.000 -0.019 0.000 1.024 38 Q CA -0.721 55.098 55.803 0.027 0.000 0.731 38 Q CB 1.459 30.284 28.738 0.145 0.000 1.245 38 Q HN 0.565 nan 8.270 nan 0.000 0.472 39 K N 3.896 124.286 120.400 -0.016 0.000 2.185 39 K HA 0.335 4.654 4.320 -0.001 0.000 0.271 39 K C -2.447 174.160 176.600 0.011 0.000 1.013 39 K CA -1.780 54.503 56.287 -0.006 0.000 0.943 39 K CB 0.490 32.991 32.500 0.002 0.000 0.998 39 K HN 0.412 nan 8.250 nan 0.000 0.468 40 P HA -0.116 nan 4.420 nan 0.000 0.258 40 P C 0.322 177.633 177.300 0.018 0.000 1.172 40 P CA 1.156 64.268 63.100 0.021 0.000 0.762 40 P CB 0.229 31.938 31.700 0.016 0.000 0.764 41 G N 1.983 110.795 108.800 0.021 0.000 2.176 41 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.252 41 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.252 41 G C -0.156 174.750 174.900 0.010 0.000 1.024 41 G CA -0.234 44.876 45.100 0.015 0.000 0.755 41 G HN 0.585 nan 8.290 nan 0.000 0.507 42 Q N -0.676 119.130 119.800 0.011 0.000 2.416 42 Q HA 0.590 4.929 4.340 -0.001 0.000 0.281 42 Q C -0.185 175.819 176.000 0.007 0.000 1.067 42 Q CA -0.726 55.082 55.803 0.008 0.000 0.809 42 Q CB 1.823 30.568 28.738 0.011 0.000 1.418 42 Q HN 0.208 nan 8.270 nan 0.000 0.411 43 S N 1.969 117.670 115.700 0.001 0.000 2.576 43 S HA 0.220 4.690 4.470 -0.001 0.000 0.272 43 S C -2.165 172.443 174.600 0.013 0.000 1.352 43 S CA -0.677 57.519 58.200 -0.007 0.000 1.021 43 S CB -0.017 63.175 63.200 -0.014 0.000 0.887 43 S HN 0.332 nan 8.310 nan 0.000 0.542 44 P HA 0.205 nan 4.420 nan 0.000 0.273 44 P C -0.900 176.468 177.300 0.114 0.000 1.250 44 P CA -0.415 62.733 63.100 0.081 0.000 0.793 44 P CB 0.327 32.056 31.700 0.050 0.000 1.011 45 Q N 0.000 119.900 119.800 0.166 0.000 2.377 45 Q HA 0.552 4.891 4.340 -0.001 0.000 0.279 45 Q C -1.540 174.457 176.000 -0.004 0.000 1.049 45 Q CA -1.187 54.673 55.803 0.095 0.000 0.825 45 Q CB 1.113 29.881 28.738 0.050 0.000 1.401 45 Q HN 0.132 nan 8.270 nan 0.000 0.404 46 L N 2.950 124.070 121.223 -0.171 0.000 2.367 46 L HA 0.239 4.578 4.340 -0.001 0.000 0.275 46 L C -0.580 176.210 176.870 -0.134 0.000 1.129 46 L CA 0.330 54.887 54.840 -0.471 0.000 0.839 46 L CB 0.380 41.993 42.059 -0.743 0.000 1.133 46 L HN 0.957 nan 8.230 nan 0.000 0.453 47 L N 4.587 125.717 121.223 -0.154 0.000 2.670 47 L HA 0.334 4.673 4.340 -0.001 0.000 0.177 47 L C -0.045 176.901 176.870 0.127 0.000 1.181 47 L CA -0.259 54.566 54.840 -0.025 0.000 0.856 47 L CB 0.033 41.989 42.059 -0.172 0.000 1.205 47 L HN 0.403 nan 8.230 nan 0.000 0.506 48 I N -0.390 120.271 120.570 0.152 0.000 2.648 48 I HA 0.353 4.522 4.170 -0.001 0.000 0.304 48 I C -0.945 175.321 176.117 0.250 0.000 1.009 48 I CA -0.657 60.790 61.300 0.244 0.000 1.114 48 I CB 1.535 39.745 38.000 0.350 0.000 1.293 48 I HN 0.133 nan 8.210 nan 0.000 0.449 49 Y N 2.191 122.536 120.300 0.075 0.000 2.581 49 Y HA 0.480 5.030 4.550 -0.001 0.000 0.337 49 Y C -0.023 175.925 175.900 0.080 0.000 1.108 49 Y CA -1.493 56.626 58.100 0.032 0.000 1.033 49 Y CB 1.345 39.789 38.460 -0.026 0.000 1.318 49 Y HN 0.519 nan 8.280 nan 0.000 0.459 50 K N 2.203 122.642 120.400 0.066 0.000 3.230 50 K HA -0.190 4.129 4.320 -0.001 0.000 0.285 50 K C 0.544 177.121 176.600 -0.038 0.000 1.196 50 K CA 0.967 57.234 56.287 -0.033 0.000 0.838 50 K CB -1.967 30.417 32.500 -0.193 0.000 1.262 50 K HN 1.337 nan 8.250 nan 0.000 0.492 51 V N -2.903 117.029 119.914 0.030 0.000 0.414 51 V HA -0.419 3.700 4.120 -0.001 0.000 0.092 51 V C 1.008 177.210 176.094 0.179 0.000 2.653 51 V CA 2.967 65.351 62.300 0.140 0.000 3.769 51 V CB -1.347 30.593 31.823 0.194 0.000 1.032 51 V HN 0.767 nan 8.190 nan 0.000 1.086 52 S N -2.022 113.714 115.700 0.059 0.000 2.911 52 S HA 0.307 4.777 4.470 -0.001 0.000 0.261 52 S C -0.160 174.415 174.600 -0.042 0.000 1.021 52 S CA 0.248 58.477 58.200 0.049 0.000 1.222 52 S CB 0.110 63.342 63.200 0.052 0.000 1.171 52 S HN 0.636 nan 8.310 nan 0.000 0.669 53 N N 3.041 121.619 118.700 -0.203 0.000 2.402 53 N HA 0.268 5.007 4.740 -0.001 0.000 0.252 53 N C -0.382 175.027 175.510 -0.168 0.000 1.118 53 N CA -0.222 52.626 53.050 -0.337 0.000 0.945 53 N CB 0.538 38.518 38.487 -0.845 0.000 1.147 53 N HN 0.323 nan 8.380 nan 0.000 0.495 54 R N 3.166 123.679 120.500 0.023 0.000 2.345 54 R HA 0.056 4.395 4.340 -0.001 0.000 0.331 54 R C -0.397 176.057 176.300 0.258 0.000 1.067 54 R CA -0.446 55.740 56.100 0.143 0.000 0.962 54 R CB -0.111 30.253 30.300 0.105 0.000 0.987 54 R HN 0.368 nan 8.270 nan 0.000 0.451 55 F N 3.852 123.929 119.950 0.212 0.000 2.629 55 F HA -0.081 4.445 4.527 -0.001 0.000 0.369 55 F C 0.537 176.394 175.800 0.095 0.000 1.125 55 F CA 0.539 58.659 58.000 0.199 0.000 1.330 55 F CB 0.550 39.596 39.000 0.077 0.000 1.071 55 F HN 0.564 nan 8.300 nan 0.000 0.595 56 S N 4.487 119.781 115.700 -0.678 0.000 2.931 56 S HA 0.284 4.753 4.470 -0.001 0.000 0.342 56 S C 1.135 175.314 174.600 -0.701 0.000 1.220 56 S CA 0.953 58.750 58.200 -0.672 0.000 1.045 56 S CB -0.846 61.943 63.200 -0.685 0.000 0.758 56 S HN 1.976 nan 8.310 nan 0.000 0.508 57 G N 2.867 111.483 108.800 -0.307 0.000 2.195 57 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.246 57 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.246 57 G C 0.115 174.968 174.900 -0.078 0.000 0.984 57 G CA -0.041 44.946 45.100 -0.188 0.000 0.633 57 G HN 1.135 nan 8.290 nan 0.000 0.525 58 V N 2.784 122.670 119.914 -0.046 0.000 2.488 58 V HA 0.398 4.517 4.120 -0.001 0.000 0.277 58 V C -1.133 175.034 176.094 0.121 0.000 1.046 58 V CA -1.127 61.205 62.300 0.053 0.000 0.986 58 V CB 1.185 33.043 31.823 0.058 0.000 0.989 58 V HN 0.149 nan 8.190 nan 0.000 0.475 59 P HA 0.059 nan 4.420 nan 0.000 0.267 59 P C 0.183 177.583 177.300 0.166 0.000 1.201 59 P CA 0.010 63.214 63.100 0.174 0.000 0.775 59 P CB 0.510 32.335 31.700 0.209 0.000 0.854 60 D N 0.517 120.962 120.400 0.075 0.000 2.263 60 D HA -0.163 4.476 4.640 -0.001 0.000 0.208 60 D C 1.860 178.166 176.300 0.010 0.000 0.971 60 D CA 0.837 54.863 54.000 0.044 0.000 0.867 60 D CB -0.210 40.597 40.800 0.013 0.000 0.929 60 D HN 0.450 nan 8.370 nan 0.000 0.492 61 R N 0.222 120.694 120.500 -0.047 0.000 2.193 61 R HA -0.076 4.264 4.340 -0.001 0.000 0.229 61 R C -0.065 176.075 176.300 -0.267 0.000 1.110 61 R CA 0.523 56.507 56.100 -0.193 0.000 0.988 61 R CB -0.406 29.709 30.300 -0.308 0.000 0.871 61 R HN 0.039 nan 8.270 nan 0.000 0.458 62 F N 1.489 121.427 119.950 -0.019 0.000 2.424 62 F HA 0.299 4.826 4.527 -0.001 0.000 0.356 62 F C 0.329 176.105 175.800 -0.039 0.000 1.110 62 F CA -0.178 57.803 58.000 -0.032 0.000 1.161 62 F CB 1.664 40.672 39.000 0.013 0.000 1.115 62 F HN -0.042 nan 8.300 nan 0.000 0.507 63 S N 2.377 118.135 115.700 0.097 0.000 2.536 63 S HA 0.874 5.343 4.470 -0.001 0.000 0.287 63 S C -0.509 174.088 174.600 -0.005 0.000 1.101 63 S CA -0.500 57.724 58.200 0.039 0.000 0.950 63 S CB 1.481 64.677 63.200 -0.006 0.000 1.056 63 S HN 0.882 nan 8.310 nan 0.000 0.481 64 G N 1.683 110.512 108.800 0.048 0.000 2.524 64 G HA2 0.696 4.655 3.960 -0.001 0.000 0.310 64 G HA3 0.696 4.655 3.960 -0.001 0.000 0.310 64 G C -1.088 173.905 174.900 0.155 0.000 1.279 64 G CA -0.458 44.706 45.100 0.107 0.000 0.974 64 G HN 0.779 nan 8.290 nan 0.000 0.484 65 S N -1.520 114.314 115.700 0.223 0.000 2.705 65 S HA 0.982 5.451 4.470 -0.001 0.000 0.280 65 S C -0.092 174.661 174.600 0.254 0.000 1.174 65 S CA 0.067 58.373 58.200 0.177 0.000 0.823 65 S CB 1.999 65.245 63.200 0.077 0.000 1.162 65 S HN 2.126 nan 8.310 nan 0.000 0.487 66 G N 0.241 109.081 108.800 0.067 0.000 2.326 66 G HA2 0.417 4.376 3.960 -0.001 0.000 0.413 66 G HA3 0.417 4.376 3.960 -0.001 0.000 0.413 66 G C -1.508 173.146 174.900 -0.410 0.000 1.444 66 G CA -0.446 44.488 45.100 -0.277 0.000 1.002 66 G HN 0.853 nan 8.290 nan 0.000 0.649 67 S N -0.616 114.614 115.700 -0.783 0.000 2.560 67 S HA 0.767 5.236 4.470 -0.001 0.000 0.283 67 S C 0.851 175.210 174.600 -0.403 0.000 1.141 67 S CA 1.086 59.047 58.200 -0.399 0.000 0.902 67 S CB 1.139 64.233 63.200 -0.178 0.000 1.104 67 S HN 2.823 nan 8.310 nan 0.000 0.454 68 G N 2.934 111.662 108.800 -0.120 0.000 3.377 68 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.304 68 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.304 68 G C 0.819 175.783 174.900 0.106 0.000 1.366 68 G CA 1.079 46.175 45.100 -0.007 0.000 1.020 68 G HN 0.884 nan 8.290 nan 0.000 0.621 69 T N 1.105 115.663 114.554 0.006 0.000 2.959 69 T HA 0.304 4.653 4.350 -0.001 0.000 0.254 69 T C -0.021 174.751 174.700 0.120 0.000 1.003 69 T CA 0.614 62.813 62.100 0.164 0.000 0.950 69 T CB 0.293 69.220 68.868 0.098 0.000 1.090 69 T HN 0.451 nan 8.240 nan 0.000 0.503 70 D N 1.039 121.298 120.400 -0.236 0.000 2.193 70 D HA 0.522 5.161 4.640 -0.001 0.000 0.244 70 D C -1.123 174.805 176.300 -0.621 0.000 1.064 70 D CA -0.080 53.797 54.000 -0.206 0.000 0.845 70 D CB 1.136 41.861 40.800 -0.125 0.000 1.148 70 D HN 0.134 nan 8.370 nan 0.000 0.464 71 F N 0.028 120.061 119.950 0.138 0.000 2.578 71 F HA 0.389 4.915 4.527 -0.001 0.000 0.311 71 F C 0.485 176.485 175.800 0.333 0.000 1.094 71 F CA -0.814 57.319 58.000 0.222 0.000 0.923 71 F CB 2.406 41.537 39.000 0.218 0.000 1.230 71 F HN -0.024 nan 8.300 nan 0.000 0.450 72 T N 2.534 117.354 114.554 0.445 0.000 2.909 72 T HA 0.715 5.064 4.350 -0.001 0.000 0.299 72 T C -2.119 172.593 174.700 0.020 0.000 1.073 72 T CA -0.534 61.711 62.100 0.241 0.000 0.999 72 T CB 1.383 70.304 68.868 0.088 0.000 1.098 72 T HN 0.620 nan 8.240 nan 0.000 0.477 73 L N 3.830 124.839 121.223 -0.356 0.000 2.325 73 L HA 0.712 5.051 4.340 -0.001 0.000 0.281 73 L C -0.870 175.789 176.870 -0.351 0.000 1.004 73 L CA -0.291 54.184 54.840 -0.608 0.000 0.823 73 L CB 1.184 42.410 42.059 -1.389 0.000 1.236 73 L HN 0.655 nan 8.230 nan 0.000 0.415 74 K N 5.886 126.154 120.400 -0.219 0.000 2.182 74 K HA 0.590 4.909 4.320 -0.001 0.000 0.262 74 K C -0.922 175.555 176.600 -0.205 0.000 0.957 74 K CA -0.295 55.884 56.287 -0.181 0.000 0.842 74 K CB 1.930 34.358 32.500 -0.120 0.000 1.099 74 K HN 0.524 nan 8.250 nan 0.000 0.438 75 I N 2.491 122.908 120.570 -0.255 0.000 2.442 75 I HA 0.120 4.289 4.170 -0.001 0.000 0.279 75 I C -0.445 175.506 176.117 -0.277 0.000 1.081 75 I CA -0.471 60.602 61.300 -0.378 0.000 1.197 75 I CB 1.262 39.005 38.000 -0.430 0.000 1.394 75 I HN 0.498 nan 8.210 nan 0.000 0.488 76 S N 7.258 122.820 115.700 -0.230 0.000 2.457 76 S HA 0.160 4.630 4.470 -0.001 0.000 0.294 76 S C 0.301 174.795 174.600 -0.175 0.000 1.201 76 S CA -0.263 57.840 58.200 -0.161 0.000 1.112 76 S CB -0.131 62.997 63.200 -0.119 0.000 1.018 76 S HN 0.803 nan 8.310 nan 0.000 0.511 77 R N 0.434 120.843 120.500 -0.151 0.000 2.011 77 R HA -0.116 4.223 4.340 -0.001 0.000 0.379 77 R C -1.757 174.446 176.300 -0.162 0.000 1.107 77 R CA -0.233 55.788 56.100 -0.132 0.000 0.754 77 R CB -2.577 27.660 30.300 -0.105 0.000 2.460 77 R HN 0.304 nan 8.270 nan 0.000 0.482 78 V N 3.807 123.638 119.914 -0.138 0.000 2.521 78 V HA 0.129 4.249 4.120 -0.001 0.000 0.286 78 V C 1.045 177.087 176.094 -0.087 0.000 1.034 78 V CA 0.414 62.639 62.300 -0.126 0.000 1.045 78 V CB 1.128 32.897 31.823 -0.091 0.000 0.974 78 V HN 0.558 nan 8.190 nan 0.000 0.480 79 E N 2.916 123.072 120.200 -0.074 0.000 2.232 79 E HA 0.527 4.876 4.350 -0.001 0.000 0.264 79 E C 1.015 177.609 176.600 -0.010 0.000 0.973 79 E CA -0.205 56.172 56.400 -0.038 0.000 0.849 79 E CB 2.007 31.690 29.700 -0.028 0.000 1.198 79 E HN 0.566 nan 8.360 nan 0.000 0.407 80 A N 1.708 124.522 122.820 -0.011 0.000 1.940 80 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 80 A C 1.623 179.218 177.584 0.018 0.000 1.176 80 A CA 2.055 54.087 52.037 -0.008 0.000 0.631 80 A CB -0.689 18.297 19.000 -0.023 0.000 0.814 80 A HN 0.711 nan 8.150 nan 0.000 0.446 81 E N -0.231 119.990 120.200 0.035 0.000 2.510 81 E HA -0.146 4.203 4.350 -0.001 0.000 0.202 81 E C 0.014 176.680 176.600 0.111 0.000 1.072 81 E CA 1.010 57.447 56.400 0.061 0.000 0.883 81 E CB -0.240 29.500 29.700 0.067 0.000 0.818 81 E HN 0.490 nan 8.360 nan 0.000 0.548 82 D N 1.114 121.594 120.400 0.134 0.000 2.339 82 D HA 0.071 4.711 4.640 -0.001 0.000 0.217 82 D C 0.595 177.038 176.300 0.239 0.000 1.050 82 D CA -0.052 54.095 54.000 0.245 0.000 0.856 82 D CB -0.020 40.934 40.800 0.257 0.000 0.922 82 D HN 0.299 nan 8.370 nan 0.000 0.518 83 L N -0.618 120.684 121.223 0.132 0.000 2.490 83 L HA 0.550 4.889 4.340 -0.001 0.000 0.274 83 L C 0.673 177.598 176.870 0.091 0.000 1.201 83 L CA 0.350 55.258 54.840 0.113 0.000 0.869 83 L CB 0.649 42.734 42.059 0.044 0.000 1.123 83 L HN 0.032 nan 8.230 nan 0.000 0.484 84 G N 1.788 110.648 108.800 0.100 0.000 2.368 84 G HA2 0.396 4.355 3.960 -0.001 0.000 0.269 84 G HA3 0.396 4.355 3.960 -0.001 0.000 0.269 84 G C -1.669 173.237 174.900 0.011 0.000 1.291 84 G CA -0.302 44.805 45.100 0.011 0.000 0.903 84 G HN 0.699 nan 8.290 nan 0.000 0.483 85 V N 0.426 120.272 119.914 -0.115 0.000 2.604 85 V HA 0.674 4.794 4.120 -0.001 0.000 0.305 85 V C -1.231 174.662 176.094 -0.335 0.000 1.043 85 V CA -0.715 61.495 62.300 -0.150 0.000 0.888 85 V CB 1.430 33.119 31.823 -0.222 0.000 0.995 85 V HN 0.608 nan 8.190 nan 0.000 0.429 86 Y N 3.444 123.663 120.300 -0.134 0.000 2.360 86 Y HA 0.726 5.275 4.550 -0.001 0.000 0.337 86 Y C -0.467 175.443 175.900 0.018 0.000 1.039 86 Y CA -0.770 57.373 58.100 0.072 0.000 1.109 86 Y CB 1.514 40.089 38.460 0.193 0.000 1.201 86 Y HN 0.531 nan 8.280 nan 0.000 0.458 87 Y N 0.802 121.420 120.300 0.530 0.000 2.570 87 Y HA 0.641 5.190 4.550 -0.001 0.000 0.345 87 Y C -0.299 175.815 175.900 0.355 0.000 1.014 87 Y CA -1.462 56.898 58.100 0.433 0.000 1.063 87 Y CB 1.701 40.408 38.460 0.412 0.000 1.272 87 Y HN 0.703 nan 8.280 nan 0.000 0.477 88 c N 0.486 119.224 118.600 0.230 0.000 2.507 88 c HA 0.816 5.386 4.570 -0.001 0.000 0.319 88 c C -0.861 173.186 174.090 -0.071 0.000 1.208 88 c CA -1.263 54.899 56.329 -0.279 0.000 1.619 88 c CB 0.162 42.135 42.510 -0.896 0.000 2.230 88 c HN 0.751 nan 8.230 nan 0.000 0.492 89 F N 2.151 121.895 119.950 -0.344 0.000 2.538 89 F HA 0.620 5.146 4.527 -0.001 0.000 0.325 89 F C -0.256 175.305 175.800 -0.397 0.000 1.066 89 F CA -0.325 57.379 58.000 -0.493 0.000 0.946 89 F CB 1.600 40.227 39.000 -0.621 0.000 1.199 89 F HN 0.792 nan 8.300 nan 0.000 0.473 90 Q N 3.138 122.274 119.800 -1.106 0.000 2.327 90 Q HA 0.401 4.741 4.340 -0.001 0.000 0.270 90 Q C -0.784 174.580 176.000 -1.060 0.000 1.022 90 Q CA -0.354 54.992 55.803 -0.761 0.000 0.773 90 Q CB 1.555 30.018 28.738 -0.457 0.000 1.251 90 Q HN 1.028 nan 8.270 nan 0.000 0.457 91 G N 2.036 110.458 108.800 -0.630 0.000 3.735 91 G HA2 0.106 4.065 3.960 -0.001 0.000 0.283 91 G HA3 0.106 4.065 3.960 -0.001 0.000 0.283 91 G C 0.569 175.331 174.900 -0.230 0.000 1.007 91 G CA -0.045 44.666 45.100 -0.648 0.000 0.821 91 G HN 0.564 nan 8.290 nan 0.000 0.505 92 S N 0.056 115.706 115.700 -0.082 0.000 2.470 92 S HA 0.177 4.646 4.470 -0.001 0.000 0.222 92 S C 0.456 174.949 174.600 -0.178 0.000 1.024 92 S CA 0.255 58.407 58.200 -0.079 0.000 0.931 92 S CB 0.121 63.131 63.200 -0.316 0.000 0.791 92 S HN 0.432 nan 8.310 nan 0.000 0.513 93 H N -0.161 118.992 119.070 0.138 0.000 2.637 93 H HA 0.491 5.046 4.556 -0.001 0.000 0.363 93 H C -0.892 174.509 175.328 0.121 0.000 1.131 93 H CA -0.642 55.472 56.048 0.111 0.000 1.183 93 H CB 1.381 31.164 29.762 0.035 0.000 1.637 93 H HN -0.095 nan 8.280 nan 0.000 0.531 94 V N 5.174 125.170 119.914 0.136 0.000 2.509 94 V HA 0.202 4.321 4.120 -0.001 0.000 0.284 94 V C -1.547 174.490 176.094 -0.094 0.000 1.047 94 V CA -1.209 61.006 62.300 -0.141 0.000 0.952 94 V CB 1.439 33.112 31.823 -0.251 0.000 0.988 94 V HN 0.665 nan 8.190 nan 0.000 0.469 95 P HA 0.307 nan 4.420 nan 0.000 0.276 95 P C -0.941 176.285 177.300 -0.124 0.000 1.244 95 P CA -0.466 62.487 63.100 -0.244 0.000 0.801 95 P CB 0.543 32.155 31.700 -0.147 0.000 1.006 96 F N -0.002 119.891 119.950 -0.095 0.000 2.495 96 F HA 0.229 4.755 4.527 -0.001 0.000 0.365 96 F C 1.297 176.916 175.800 -0.302 0.000 1.090 96 F CA 0.033 57.852 58.000 -0.300 0.000 1.235 96 F CB -0.221 38.691 39.000 -0.146 0.000 1.119 96 F HN 0.074 nan 8.300 nan 0.000 0.562 97 T N 4.626 118.979 114.554 -0.335 0.000 2.829 97 T HA 0.548 4.897 4.350 -0.001 0.000 0.280 97 T C -0.678 173.863 174.700 -0.266 0.000 0.999 97 T CA -0.400 61.594 62.100 -0.176 0.000 0.983 97 T CB 0.747 69.556 68.868 -0.099 0.000 0.968 97 T HN 0.122 nan 8.240 nan 0.000 0.446 98 F N 1.106 121.064 119.950 0.013 0.000 2.432 98 F HA 0.623 5.149 4.527 -0.001 0.000 0.329 98 F C 1.257 177.105 175.800 0.080 0.000 1.076 98 F CA -0.401 57.653 58.000 0.090 0.000 1.018 98 F CB 1.097 40.117 39.000 0.034 0.000 1.201 98 F HN 0.675 nan 8.300 nan 0.000 0.489 99 G N 0.082 109.081 108.800 0.330 0.000 2.616 99 G HA2 0.304 4.263 3.960 -0.001 0.000 0.268 99 G HA3 0.304 4.263 3.960 -0.001 0.000 0.268 99 G C 0.596 175.705 174.900 0.347 0.000 1.213 99 G CA -0.153 45.105 45.100 0.264 0.000 0.926 99 G HN 0.712 nan 8.290 nan 0.000 0.523 100 S N -0.850 114.998 115.700 0.247 0.000 2.423 100 S HA 0.300 4.769 4.470 -0.001 0.000 0.231 100 S C 1.334 176.082 174.600 0.247 0.000 1.014 100 S CA 0.653 58.987 58.200 0.224 0.000 0.965 100 S CB -0.559 62.730 63.200 0.148 0.000 0.785 100 S HN 2.316 nan 8.310 nan 0.000 0.495 101 G N -0.126 108.794 108.800 0.199 0.000 2.907 101 G HA2 0.074 4.034 3.960 -0.001 0.000 0.686 101 G HA3 0.074 4.034 3.960 -0.001 0.000 0.686 101 G C -0.696 174.202 174.900 -0.003 0.000 1.115 101 G CA -0.580 44.471 45.100 -0.081 0.000 0.760 101 G HN 0.349 nan 8.290 nan 0.000 0.620 102 T N 2.812 117.368 114.554 0.003 0.000 2.824 102 T HA 0.579 4.928 4.350 -0.001 0.000 0.282 102 T C 0.093 174.845 174.700 0.087 0.000 0.993 102 T CA -0.611 61.538 62.100 0.081 0.000 0.967 102 T CB 1.766 70.717 68.868 0.138 0.000 0.960 102 T HN 0.614 nan 8.240 nan 0.000 0.441 103 K N 3.433 123.880 120.400 0.078 0.000 2.213 103 K HA 0.400 4.719 4.320 -0.001 0.000 0.270 103 K C -0.943 175.727 176.600 0.116 0.000 1.002 103 K CA -0.754 55.590 56.287 0.094 0.000 0.868 103 K CB 0.846 33.387 32.500 0.068 0.000 1.093 103 K HN 0.368 nan 8.250 nan 0.000 0.454 104 L N 4.444 125.766 121.223 0.166 0.000 2.276 104 L HA 0.324 4.664 4.340 -0.001 0.000 0.286 104 L C -0.597 176.343 176.870 0.116 0.000 1.061 104 L CA 0.110 55.036 54.840 0.143 0.000 0.807 104 L CB 1.098 43.299 42.059 0.236 0.000 1.177 104 L HN 0.757 nan 8.230 nan 0.000 0.429 105 E N 5.059 125.315 120.200 0.093 0.000 2.222 105 E HA 0.432 4.781 4.350 -0.001 0.000 0.267 105 E C -0.861 175.788 176.600 0.083 0.000 0.884 105 E CA -0.615 55.846 56.400 0.103 0.000 0.764 105 E CB 2.877 32.657 29.700 0.134 0.000 1.169 105 E HN 0.493 nan 8.360 nan 0.000 0.413 106 I N 3.573 124.180 120.570 0.062 0.000 2.297 106 I HA 0.130 4.299 4.170 -0.001 0.000 0.291 106 I C -0.131 175.986 176.117 0.001 0.000 1.033 106 I CA -0.469 60.838 61.300 0.012 0.000 1.253 106 I CB 0.532 38.508 38.000 -0.039 0.000 1.396 106 I HN 0.224 nan 8.210 nan 0.000 0.476 107 K N 8.125 128.542 120.400 0.027 0.000 2.312 107 K HA 0.435 4.754 4.320 -0.001 0.000 0.287 107 K C -0.236 176.315 176.600 -0.081 0.000 1.062 107 K CA -0.488 55.836 56.287 0.061 0.000 0.934 107 K CB 0.837 33.396 32.500 0.098 0.000 1.027 107 K HN 0.629 nan 8.250 nan 0.000 0.478 108 R N 0.623 120.963 120.500 -0.268 0.000 3.045 108 R HA 0.705 5.045 4.340 -0.001 0.000 0.245 108 R C -0.988 175.249 176.300 -0.105 0.000 1.333 108 R CA -1.128 54.814 56.100 -0.263 0.000 1.036 108 R CB 0.636 30.691 30.300 -0.408 0.000 1.340 108 R HN 0.451 nan 8.270 nan 0.000 0.488 109 A N 0.719 123.514 122.820 -0.041 0.000 2.371 109 A HA 0.245 4.564 4.320 -0.001 0.000 0.257 109 A C -0.540 177.170 177.584 0.210 0.000 1.089 109 A CA -0.585 51.504 52.037 0.087 0.000 0.794 109 A CB 0.017 19.049 19.000 0.053 0.000 1.029 109 A HN 0.685 nan 8.150 nan 0.000 0.488 110 D N 0.435 121.000 120.400 0.274 0.000 2.449 110 D HA 0.378 5.017 4.640 -0.001 0.000 0.236 110 D C 0.110 176.577 176.300 0.278 0.000 1.149 110 D CA 1.386 55.591 54.000 0.342 0.000 0.878 110 D CB 0.873 41.803 40.800 0.217 0.000 1.198 110 D HN 0.712 nan 8.370 nan 0.000 0.446 111 A N 0.759 123.786 122.820 0.345 0.000 2.455 111 A HA 0.630 4.949 4.320 -0.001 0.000 0.300 111 A C -0.590 177.160 177.584 0.276 0.000 1.040 111 A CA -0.692 51.497 52.037 0.254 0.000 0.697 111 A CB 1.675 20.806 19.000 0.218 0.000 1.265 111 A HN 0.557 nan 8.150 nan 0.000 0.407 112 A N 3.522 126.460 122.820 0.196 0.000 2.340 112 A HA 0.787 5.106 4.320 -0.001 0.000 0.268 112 A C -2.141 175.512 177.584 0.115 0.000 1.100 112 A CA -1.415 50.718 52.037 0.160 0.000 0.803 112 A CB -0.160 18.908 19.000 0.113 0.000 1.043 112 A HN 0.632 nan 8.150 nan 0.000 0.488 113 P HA 0.290 nan 4.420 nan 0.000 0.274 113 P C -0.624 176.672 177.300 -0.007 0.000 1.256 113 P CA -0.022 63.111 63.100 0.054 0.000 0.795 113 P CB 0.751 32.361 31.700 -0.150 0.000 1.038 114 T N 0.336 114.865 114.554 -0.041 0.000 2.934 114 T HA 0.295 4.644 4.350 -0.001 0.000 0.328 114 T C 0.085 174.711 174.700 -0.124 0.000 1.068 114 T CA -0.429 61.634 62.100 -0.061 0.000 1.018 114 T CB 0.421 69.270 68.868 -0.032 0.000 1.009 114 T HN 0.074 nan 8.240 nan 0.000 0.471 115 V N 2.812 122.656 119.914 -0.115 0.000 3.003 115 V HA 0.604 4.723 4.120 -0.001 0.000 0.305 115 V C 0.474 176.498 176.094 -0.118 0.000 1.078 115 V CA -0.249 61.970 62.300 -0.136 0.000 1.083 115 V CB 1.439 33.182 31.823 -0.133 0.000 1.039 115 V HN 0.936 nan 8.190 nan 0.000 0.481 116 S N 2.406 118.021 115.700 -0.142 0.000 2.543 116 S HA 0.620 5.089 4.470 -0.001 0.000 0.271 116 S C -1.085 173.280 174.600 -0.390 0.000 1.148 116 S CA -0.379 57.655 58.200 -0.278 0.000 0.914 116 S CB 1.786 64.794 63.200 -0.320 0.000 1.096 116 S HN 0.492 nan 8.310 nan 0.000 0.471 117 I N 2.473 122.799 120.570 -0.408 0.000 2.441 117 I HA 0.629 4.799 4.170 -0.001 0.000 0.295 117 I C -1.678 174.201 176.117 -0.397 0.000 0.994 117 I CA -0.710 60.472 61.300 -0.198 0.000 1.144 117 I CB 0.909 38.977 38.000 0.113 0.000 1.314 117 I HN 0.520 nan 8.210 nan 0.000 0.445 118 F N 7.545 127.544 119.950 0.081 0.000 2.500 118 F HA 0.532 5.059 4.527 -0.001 0.000 0.349 118 F C -2.181 173.486 175.800 -0.221 0.000 1.127 118 F CA -2.331 55.633 58.000 -0.060 0.000 0.998 118 F CB 0.959 39.949 39.000 -0.017 0.000 1.237 118 F HN 0.276 nan 8.300 nan 0.000 0.439 119 P HA 0.184 nan 4.420 nan 0.000 0.270 119 P C -2.491 174.654 177.300 -0.258 0.000 1.223 119 P CA -0.893 61.870 63.100 -0.563 0.000 0.785 119 P CB 0.217 31.564 31.700 -0.589 0.000 0.923 120 P HA 0.123 nan 4.420 nan 0.000 0.274 120 P C -0.478 176.699 177.300 -0.205 0.000 1.231 120 P CA -0.156 62.764 63.100 -0.299 0.000 0.790 120 P CB 0.406 31.775 31.700 -0.551 0.000 0.951 121 S N -0.215 115.388 115.700 -0.163 0.000 2.616 121 S HA 0.243 4.713 4.470 -0.001 0.000 0.277 121 S C 1.112 175.657 174.600 -0.093 0.000 1.234 121 S CA -0.436 57.698 58.200 -0.110 0.000 1.028 121 S CB 0.951 64.092 63.200 -0.097 0.000 0.988 121 S HN 0.288 nan 8.310 nan 0.000 0.522 122 S N 1.029 116.695 115.700 -0.057 0.000 2.370 122 S HA -0.195 4.274 4.470 -0.001 0.000 0.226 122 S C 1.753 176.326 174.600 -0.046 0.000 1.033 122 S CA 1.598 59.775 58.200 -0.037 0.000 1.011 122 S CB -0.696 62.493 63.200 -0.019 0.000 0.852 122 S HN 0.933 nan 8.310 nan 0.000 0.457 123 E N 1.418 121.588 120.200 -0.051 0.000 2.068 123 E HA -0.319 4.030 4.350 -0.001 0.000 0.207 123 E C 2.225 178.789 176.600 -0.060 0.000 1.032 123 E CA 1.868 58.237 56.400 -0.051 0.000 0.839 123 E CB -0.277 29.389 29.700 -0.057 0.000 0.758 123 E HN 0.620 nan 8.360 nan 0.000 0.457 124 Q N -0.464 119.288 119.800 -0.080 0.000 2.046 124 Q HA -0.158 4.181 4.340 -0.001 0.000 0.200 124 Q C 2.281 178.230 176.000 -0.085 0.000 0.975 124 Q CA 1.273 57.022 55.803 -0.090 0.000 0.836 124 Q CB -0.082 28.584 28.738 -0.121 0.000 0.896 124 Q HN 0.363 nan 8.270 nan 0.000 0.428 125 L N 1.004 122.173 121.223 -0.090 0.000 2.089 125 L HA -0.218 4.121 4.340 -0.001 0.000 0.213 125 L C 2.685 179.533 176.870 -0.037 0.000 1.079 125 L CA 2.468 57.268 54.840 -0.067 0.000 0.758 125 L CB -1.839 40.193 42.059 -0.044 0.000 0.891 125 L HN 0.557 nan 8.230 nan 0.000 0.433 126 T N -4.898 109.636 114.554 -0.033 0.000 2.915 126 T HA -0.085 4.264 4.350 -0.001 0.000 0.269 126 T C 1.422 176.107 174.700 -0.025 0.000 1.071 126 T CA 0.789 62.875 62.100 -0.022 0.000 1.132 126 T CB -0.290 68.566 68.868 -0.021 0.000 0.878 126 T HN 0.102 nan 8.240 nan 0.000 0.479 127 S N 0.848 116.527 115.700 -0.035 0.000 3.697 127 S HA 0.496 4.965 4.470 -0.001 0.000 0.207 127 S C 1.657 176.236 174.600 -0.035 0.000 1.459 127 S CA 0.002 58.182 58.200 -0.034 0.000 1.122 127 S CB -0.897 62.279 63.200 -0.040 0.000 1.311 127 S HN 0.911 nan 8.310 nan 0.000 0.487 128 G N 1.064 109.849 108.800 -0.026 0.000 2.494 128 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.252 128 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.252 128 G C 0.434 175.319 174.900 -0.025 0.000 1.025 128 G CA 0.353 45.441 45.100 -0.021 0.000 0.638 128 G HN 0.954 nan 8.290 nan 0.000 0.544 129 G N -1.576 107.197 108.800 -0.045 0.000 2.766 129 G HA2 0.862 4.821 3.960 -0.001 0.000 0.288 129 G HA3 0.862 4.821 3.960 -0.001 0.000 0.288 129 G C -0.961 173.871 174.900 -0.112 0.000 1.408 129 G CA 0.255 45.320 45.100 -0.058 0.000 0.852 129 G HN 1.637 nan 8.290 nan 0.000 0.487 130 A N -0.253 122.476 122.820 -0.151 0.000 2.381 130 A HA 0.796 5.115 4.320 -0.001 0.000 0.299 130 A C -0.482 176.939 177.584 -0.271 0.000 1.049 130 A CA -0.462 51.395 52.037 -0.300 0.000 0.715 130 A CB 1.636 20.297 19.000 -0.565 0.000 1.222 130 A HN 0.906 nan 8.150 nan 0.000 0.428 131 S N 0.681 116.221 115.700 -0.266 0.000 2.478 131 S HA 0.593 5.063 4.470 -0.001 0.000 0.312 131 S C -0.681 173.791 174.600 -0.213 0.000 1.094 131 S CA -0.564 57.508 58.200 -0.212 0.000 1.081 131 S CB 1.551 64.663 63.200 -0.147 0.000 1.007 131 S HN 1.390 nan 8.310 nan 0.000 0.475 132 V N 4.770 124.559 119.914 -0.208 0.000 2.448 132 V HA 0.826 4.946 4.120 -0.001 0.000 0.295 132 V C -0.615 175.504 176.094 0.042 0.000 1.025 132 V CA -0.573 61.683 62.300 -0.073 0.000 0.859 132 V CB 1.509 33.324 31.823 -0.014 0.000 0.988 132 V HN 0.706 nan 8.190 nan 0.000 0.431 133 V N 7.494 127.569 119.914 0.268 0.000 2.444 133 V HA 0.592 4.711 4.120 -0.001 0.000 0.294 133 V C -0.350 176.106 176.094 0.603 0.000 1.022 133 V CA -0.416 62.132 62.300 0.414 0.000 0.850 133 V CB 1.183 33.151 31.823 0.242 0.000 0.992 133 V HN 1.184 nan 8.190 nan 0.000 0.426 134 c N 8.067 127.044 118.600 0.629 0.000 2.285 134 c HA 0.676 5.245 4.570 -0.001 0.000 0.335 134 c C -0.457 173.828 174.090 0.325 0.000 1.267 134 c CA -0.667 55.858 56.329 0.326 0.000 1.762 134 c CB -0.353 42.138 42.510 -0.031 0.000 2.365 134 c HN 0.873 nan 8.230 nan 0.000 0.527 135 F N 7.457 127.473 119.950 0.111 0.000 2.411 135 F HA 0.704 5.230 4.527 -0.001 0.000 0.352 135 F C -0.916 174.916 175.800 0.053 0.000 1.123 135 F CA -1.219 56.863 58.000 0.137 0.000 1.044 135 F CB 0.853 40.050 39.000 0.329 0.000 1.135 135 F HN 0.361 nan 8.300 nan 0.000 0.461 136 L N 6.341 127.333 121.223 -0.385 0.000 2.280 136 L HA 0.402 4.741 4.340 -0.001 0.000 0.287 136 L C -0.509 176.065 176.870 -0.494 0.000 1.023 136 L CA -0.563 54.064 54.840 -0.356 0.000 0.819 136 L CB 0.829 42.756 42.059 -0.220 0.000 1.212 136 L HN 0.606 nan 8.230 nan 0.000 0.420 137 N N 2.176 120.571 118.700 -0.508 0.000 2.319 137 N HA 0.347 5.086 4.740 -0.001 0.000 0.305 137 N C -0.301 175.162 175.510 -0.078 0.000 1.103 137 N CA -0.531 52.266 53.050 -0.422 0.000 0.815 137 N CB 1.194 39.351 38.487 -0.550 0.000 1.288 137 N HN 0.505 nan 8.380 nan 0.000 0.493 138 N N 0.296 118.926 118.700 -0.115 0.000 2.738 138 N HA -0.223 4.516 4.740 -0.001 0.000 0.249 138 N C -1.205 174.316 175.510 0.019 0.000 1.047 138 N CA 0.885 53.896 53.050 -0.065 0.000 0.707 138 N CB -1.443 37.044 38.487 -0.001 0.000 0.937 138 N HN 0.439 nan 8.380 nan 0.000 0.545 139 F N -1.751 118.229 119.950 0.049 0.000 2.525 139 F HA 0.849 5.375 4.527 -0.001 0.000 0.346 139 F C -0.180 175.761 175.800 0.235 0.000 1.072 139 F CA -1.339 56.681 58.000 0.034 0.000 1.033 139 F CB 0.921 39.790 39.000 -0.220 0.000 1.324 139 F HN -0.022 nan 8.300 nan 0.000 0.491 140 Y N 1.145 121.681 120.300 0.394 0.000 2.465 140 Y HA 0.391 4.940 4.550 -0.002 0.000 0.323 140 Y C -2.949 173.230 175.900 0.464 0.000 1.191 140 Y CA -2.146 56.182 58.100 0.381 0.000 1.082 140 Y CB 1.915 40.527 38.460 0.252 0.000 1.334 140 Y HN 0.516 nan 8.280 nan 0.000 0.449 141 P HA 0.089 nan 4.420 nan 0.000 0.293 141 P C 0.028 177.208 177.300 -0.199 0.000 1.298 141 P CA 0.002 62.609 63.100 -0.823 0.000 0.757 141 P CB 1.271 32.620 31.700 -0.584 0.000 1.262 142 K N -0.558 119.486 120.400 -0.593 0.000 2.057 142 K HA -0.089 4.230 4.320 -0.001 0.000 0.207 142 K C 0.065 176.659 176.600 -0.010 0.000 1.049 142 K CA 1.044 56.967 56.287 -0.607 0.000 0.931 142 K CB -0.574 31.143 32.500 -1.305 0.000 0.714 142 K HN 0.396 nan 8.250 nan 0.000 0.440 143 D N 1.475 121.800 120.400 -0.124 0.000 2.502 143 D HA -0.022 4.617 4.640 -0.001 0.000 0.249 143 D C -0.148 176.248 176.300 0.161 0.000 1.188 143 D CA 0.815 54.812 54.000 -0.005 0.000 0.890 143 D CB 0.450 41.209 40.800 -0.068 0.000 1.140 143 D HN 0.178 nan 8.370 nan 0.000 0.505 144 I N 1.837 122.524 120.570 0.194 0.000 3.102 144 I HA 0.320 4.489 4.170 -0.001 0.000 0.310 144 I C -1.410 174.764 176.117 0.095 0.000 1.246 144 I CA -0.782 60.554 61.300 0.060 0.000 0.979 144 I CB 2.543 40.362 38.000 -0.301 0.000 1.267 144 I HN 0.185 nan 8.210 nan 0.000 0.451 145 N N 3.221 121.919 118.700 -0.002 0.000 2.249 145 N HA 0.740 5.479 4.740 -0.001 0.000 0.296 145 N C -2.130 173.338 175.510 -0.069 0.000 1.051 145 N CA -0.397 52.654 53.050 0.002 0.000 0.815 145 N CB 2.161 40.647 38.487 -0.001 0.000 1.487 145 N HN 0.307 nan 8.380 nan 0.000 0.475 146 V N 2.977 122.853 119.914 -0.063 0.000 2.482 146 V HA 0.461 4.580 4.120 -0.001 0.000 0.295 146 V C -0.524 175.497 176.094 -0.121 0.000 1.026 146 V CA -0.769 61.445 62.300 -0.144 0.000 0.856 146 V CB 1.421 33.143 31.823 -0.168 0.000 1.001 146 V HN 0.612 nan 8.190 nan 0.000 0.424 147 K N 3.582 123.871 120.400 -0.185 0.000 2.221 147 K HA 0.511 4.830 4.320 -0.001 0.000 0.258 147 K C -1.519 174.958 176.600 -0.205 0.000 0.944 147 K CA -0.499 55.726 56.287 -0.103 0.000 0.823 147 K CB 2.366 34.835 32.500 -0.051 0.000 1.113 147 K HN 0.573 nan 8.250 nan 0.000 0.431 148 W N 2.759 124.068 121.300 0.014 0.000 2.429 148 W HA 0.302 4.961 4.660 -0.001 0.000 0.314 148 W C -0.052 176.466 176.519 -0.001 0.000 1.062 148 W CA -0.717 56.645 57.345 0.028 0.000 1.211 148 W CB 1.257 30.752 29.460 0.059 0.000 1.305 148 W HN 0.032 nan 8.180 nan 0.000 0.476 149 K N 5.052 125.579 120.400 0.212 0.000 2.358 149 K HA 0.380 4.699 4.320 -0.001 0.000 0.260 149 K C -0.624 175.976 176.600 -0.001 0.000 0.956 149 K CA -0.861 55.465 56.287 0.066 0.000 0.834 149 K CB 1.766 34.259 32.500 -0.012 0.000 1.102 149 K HN 0.349 nan 8.250 nan 0.000 0.431 150 I N 3.977 124.489 120.570 -0.097 0.000 2.269 150 I HA 0.052 4.221 4.170 -0.001 0.000 0.293 150 I C 0.265 176.156 176.117 -0.375 0.000 1.106 150 I CA 0.322 61.429 61.300 -0.321 0.000 1.248 150 I CB -0.379 37.380 38.000 -0.402 0.000 1.444 150 I HN 0.653 nan 8.210 nan 0.000 0.497 151 D N 4.906 125.080 120.400 -0.376 0.000 2.837 151 D HA -0.220 4.419 4.640 -0.001 0.000 0.195 151 D C 1.370 177.569 176.300 -0.168 0.000 1.033 151 D CA 1.692 55.531 54.000 -0.268 0.000 1.021 151 D CB -0.849 39.810 40.800 -0.236 0.000 1.101 151 D HN 0.941 nan 8.370 nan 0.000 0.431 152 G N -1.059 107.654 108.800 -0.146 0.000 2.284 152 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.230 152 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.230 152 G C 1.232 176.084 174.900 -0.081 0.000 1.021 152 G CA 0.910 45.955 45.100 -0.093 0.000 0.619 152 G HN 0.494 nan 8.290 nan 0.000 0.510 153 S N 1.160 116.800 115.700 -0.101 0.000 2.420 153 S HA 0.129 4.598 4.470 -0.001 0.000 0.237 153 S C 0.855 175.415 174.600 -0.067 0.000 1.023 153 S CA 2.083 60.234 58.200 -0.081 0.000 0.991 153 S CB -0.191 62.953 63.200 -0.094 0.000 0.792 153 S HN 1.217 nan 8.310 nan 0.000 0.488 154 E N -0.241 119.915 120.200 -0.074 0.000 2.432 154 E HA 0.362 4.712 4.350 -0.001 0.000 0.279 154 E C -1.459 175.130 176.600 -0.018 0.000 1.099 154 E CA -0.946 55.429 56.400 -0.042 0.000 0.859 154 E CB 0.921 30.595 29.700 -0.043 0.000 1.402 154 E HN 0.077 nan 8.360 nan 0.000 0.451 155 R N -0.022 120.487 120.500 0.015 0.000 2.902 155 R HA 0.520 4.860 4.340 -0.001 0.000 0.258 155 R C 0.067 176.407 176.300 0.067 0.000 1.071 155 R CA -0.980 55.159 56.100 0.065 0.000 1.024 155 R CB 1.338 31.678 30.300 0.067 0.000 1.184 155 R HN 0.495 nan 8.270 nan 0.000 0.492 156 Q N 0.347 120.211 119.800 0.108 0.000 2.418 156 Q HA 0.325 4.664 4.340 -0.001 0.000 0.276 156 Q C -0.227 175.816 176.000 0.071 0.000 1.081 156 Q CA -0.562 55.283 55.803 0.069 0.000 0.864 156 Q CB 1.936 30.698 28.738 0.039 0.000 1.384 156 Q HN 0.675 nan 8.270 nan 0.000 0.467 157 N N -1.323 117.403 118.700 0.044 0.000 2.143 157 N HA 0.139 4.879 4.740 -0.001 0.000 0.222 157 N C 0.436 175.963 175.510 0.028 0.000 1.264 157 N CA -0.014 53.062 53.050 0.044 0.000 0.897 157 N CB 0.970 39.480 38.487 0.038 0.000 1.092 157 N HN 0.594 nan 8.380 nan 0.000 0.516 158 G N 1.107 109.909 108.800 0.004 0.000 3.678 158 G HA2 0.282 4.241 3.960 -0.001 0.000 0.287 158 G HA3 0.282 4.241 3.960 -0.001 0.000 0.287 158 G C -0.129 174.744 174.900 -0.044 0.000 1.280 158 G CA -0.015 45.076 45.100 -0.015 0.000 1.118 158 G HN -0.054 nan 8.290 nan 0.000 0.563 159 V N 0.704 120.611 119.914 -0.011 0.000 2.532 159 V HA 0.527 4.646 4.120 -0.001 0.000 0.295 159 V C -0.061 176.061 176.094 0.047 0.000 1.041 159 V CA -0.659 61.641 62.300 -0.000 0.000 0.926 159 V CB 1.883 33.771 31.823 0.108 0.000 0.992 159 V HN 0.198 nan 8.190 nan 0.000 0.457 160 L N 4.235 125.489 121.223 0.052 0.000 2.404 160 L HA 0.536 4.876 4.340 -0.001 0.000 0.272 160 L C -0.655 176.263 176.870 0.081 0.000 0.980 160 L CA -0.432 54.447 54.840 0.065 0.000 0.836 160 L CB 1.860 43.943 42.059 0.040 0.000 1.238 160 L HN 0.581 nan 8.230 nan 0.000 0.408 161 N N 1.467 120.219 118.700 0.087 0.000 2.466 161 N HA 0.721 5.460 4.740 -0.001 0.000 0.294 161 N C -0.909 174.634 175.510 0.056 0.000 1.129 161 N CA -0.503 52.561 53.050 0.023 0.000 0.931 161 N CB 2.107 40.586 38.487 -0.013 0.000 1.193 161 N HN 0.572 nan 8.380 nan 0.000 0.500 162 S N -0.649 115.022 115.700 -0.048 0.000 2.535 162 S HA 0.497 4.966 4.470 -0.001 0.000 0.272 162 S C -1.542 173.095 174.600 0.062 0.000 1.149 162 S CA -1.088 57.190 58.200 0.130 0.000 0.888 162 S CB 1.222 64.499 63.200 0.128 0.000 1.110 162 S HN 0.450 nan 8.310 nan 0.000 0.463 163 W N 1.077 122.479 121.300 0.169 0.000 2.576 163 W HA 0.553 5.212 4.660 -0.002 0.000 0.360 163 W C -0.190 176.439 176.519 0.183 0.000 1.109 163 W CA -0.591 56.879 57.345 0.208 0.000 1.237 163 W CB 2.387 31.981 29.460 0.223 0.000 1.369 163 W HN 0.639 nan 8.180 nan 0.000 0.609 164 T N 1.616 116.430 114.554 0.434 0.000 2.929 164 T HA 0.136 4.485 4.350 -0.001 0.000 0.284 164 T C -0.090 174.757 174.700 0.245 0.000 1.014 164 T CA -0.611 61.648 62.100 0.265 0.000 1.051 164 T CB 1.155 70.144 68.868 0.201 0.000 1.028 164 T HN 0.146 nan 8.240 nan 0.000 0.485 165 D N 1.658 122.133 120.400 0.125 0.000 2.368 165 D HA 0.015 4.654 4.640 -0.001 0.000 0.240 165 D C 0.478 176.692 176.300 -0.143 0.000 1.169 165 D CA 0.040 54.064 54.000 0.039 0.000 0.906 165 D CB 0.687 41.504 40.800 0.028 0.000 1.187 165 D HN 0.483 nan 8.370 nan 0.000 0.435 166 Q N 1.396 120.992 119.800 -0.339 0.000 2.300 166 Q HA -0.056 4.283 4.340 -0.001 0.000 0.280 166 Q C -0.663 175.187 176.000 -0.250 0.000 1.033 166 Q CA -0.144 55.321 55.803 -0.564 0.000 0.903 166 Q CB 0.618 29.044 28.738 -0.520 0.000 1.195 166 Q HN 0.237 nan 8.270 nan 0.000 0.386 167 D N 1.650 121.922 120.400 -0.214 0.000 2.425 167 D HA 0.016 4.655 4.640 -0.001 0.000 0.247 167 D C 0.179 176.431 176.300 -0.080 0.000 1.147 167 D CA 0.328 54.263 54.000 -0.108 0.000 0.879 167 D CB 0.946 41.698 40.800 -0.080 0.000 1.179 167 D HN 0.566 nan 8.370 nan 0.000 0.456 168 S N 2.885 118.559 115.700 -0.043 0.000 2.537 168 S HA -0.138 4.331 4.470 -0.001 0.000 0.240 168 S C 0.849 175.439 174.600 -0.016 0.000 0.981 168 S CA 0.775 58.963 58.200 -0.020 0.000 0.948 168 S CB -0.236 62.963 63.200 -0.001 0.000 0.759 168 S HN 0.674 nan 8.310 nan 0.000 0.531 169 K N -0.484 119.900 120.400 -0.027 0.000 2.817 169 K HA 0.324 4.643 4.320 -0.001 0.000 0.183 169 K C -0.391 176.191 176.600 -0.031 0.000 1.145 169 K CA 0.071 56.344 56.287 -0.022 0.000 1.114 169 K CB 0.340 32.835 32.500 -0.009 0.000 0.767 169 K HN 0.035 nan 8.250 nan 0.000 0.453 170 D N 0.056 120.427 120.400 -0.050 0.000 2.059 170 D HA 0.014 4.654 4.640 -0.001 0.000 0.398 170 D C -0.234 176.013 176.300 -0.088 0.000 1.003 170 D CA 0.999 54.967 54.000 -0.054 0.000 0.916 170 D CB 0.591 41.368 40.800 -0.039 0.000 1.647 170 D HN 0.048 nan 8.370 nan 0.000 0.529 171 S N -0.080 115.551 115.700 -0.114 0.000 3.476 171 S HA -0.161 4.308 4.470 -0.001 0.000 0.309 171 S C 0.365 174.862 174.600 -0.172 0.000 1.222 171 S CA 1.218 59.316 58.200 -0.170 0.000 0.922 171 S CB -2.570 60.511 63.200 -0.200 0.000 1.023 171 S HN 0.759 nan 8.310 nan 0.000 0.591 172 T N -1.225 113.258 114.554 -0.118 0.000 2.918 172 T HA 0.768 5.117 4.350 -0.001 0.000 0.286 172 T C -0.161 174.444 174.700 -0.157 0.000 1.026 172 T CA -0.743 61.349 62.100 -0.013 0.000 1.031 172 T CB 1.224 70.086 68.868 -0.010 0.000 1.046 172 T HN 0.115 nan 8.240 nan 0.000 0.479 173 Y N 0.348 120.504 120.300 -0.241 0.000 2.496 173 Y HA 0.703 5.252 4.550 -0.001 0.000 0.325 173 Y C 0.860 176.351 175.900 -0.683 0.000 1.271 173 Y CA -0.930 56.970 58.100 -0.332 0.000 1.368 173 Y CB 1.440 39.764 38.460 -0.228 0.000 1.415 173 Y HN 0.831 nan 8.280 nan 0.000 0.527 174 S N 0.594 116.180 115.700 -0.191 0.000 2.535 174 S HA 0.676 5.145 4.470 -0.001 0.000 0.272 174 S C -1.256 173.449 174.600 0.175 0.000 1.149 174 S CA -0.958 57.177 58.200 -0.108 0.000 0.888 174 S CB 1.714 64.971 63.200 0.096 0.000 1.110 174 S HN 0.590 nan 8.310 nan 0.000 0.463 175 M N 0.055 119.767 119.600 0.186 0.000 2.683 175 M HA 0.917 5.396 4.480 -0.001 0.000 0.274 175 M C -1.158 175.198 176.300 0.094 0.000 1.272 175 M CA -0.313 54.944 55.300 -0.073 0.000 0.833 175 M CB 1.794 33.857 32.600 -0.894 0.000 1.708 175 M HN 0.345 nan 8.290 nan 0.000 0.463 176 S N -0.030 115.678 115.700 0.014 0.000 2.667 176 S HA 0.864 5.333 4.470 -0.001 0.000 0.292 176 S C -1.427 173.201 174.600 0.048 0.000 1.126 176 S CA -0.820 57.478 58.200 0.164 0.000 0.881 176 S CB 1.936 65.257 63.200 0.202 0.000 1.132 176 S HN 0.788 nan 8.310 nan 0.000 0.492 177 S N 1.430 117.245 115.700 0.191 0.000 2.609 177 S HA 0.466 4.935 4.470 -0.001 0.000 0.250 177 S C -1.163 173.700 174.600 0.439 0.000 1.112 177 S CA -0.487 57.880 58.200 0.279 0.000 1.102 177 S CB 0.340 63.727 63.200 0.311 0.000 1.124 177 S HN 0.616 nan 8.310 nan 0.000 0.460 178 T N 4.802 119.484 114.554 0.213 0.000 2.837 178 T HA 0.547 4.897 4.350 -0.001 0.000 0.285 178 T C -0.707 173.903 174.700 -0.151 0.000 0.984 178 T CA -0.421 61.716 62.100 0.063 0.000 1.049 178 T CB 1.105 69.982 68.868 0.014 0.000 0.947 178 T HN 0.508 nan 8.240 nan 0.000 0.472 179 L N 3.618 124.572 121.223 -0.447 0.000 2.325 179 L HA 0.521 4.860 4.340 -0.001 0.000 0.281 179 L C -0.361 176.304 176.870 -0.341 0.000 1.004 179 L CA -0.138 54.339 54.840 -0.605 0.000 0.823 179 L CB 1.357 42.658 42.059 -1.263 0.000 1.236 179 L HN 0.637 nan 8.230 nan 0.000 0.415 180 T N 6.188 120.619 114.554 -0.206 0.000 2.758 180 T HA 0.732 5.082 4.350 -0.001 0.000 0.285 180 T C -0.377 174.273 174.700 -0.083 0.000 0.981 180 T CA -0.270 61.751 62.100 -0.133 0.000 0.965 180 T CB 0.939 69.754 68.868 -0.090 0.000 0.927 180 T HN 0.327 nan 8.240 nan 0.000 0.448 181 L N 2.017 123.203 121.223 -0.062 0.000 2.257 181 L HA 0.689 5.028 4.340 -0.001 0.000 0.257 181 L C 0.971 177.846 176.870 0.008 0.000 1.033 181 L CA -0.984 53.863 54.840 0.011 0.000 0.835 181 L CB 1.440 43.560 42.059 0.101 0.000 1.398 181 L HN 0.720 nan 8.230 nan 0.000 0.429 182 T N -2.688 111.893 114.554 0.045 0.000 2.788 182 T HA 0.270 4.619 4.350 -0.001 0.000 0.280 182 T C 0.851 175.591 174.700 0.066 0.000 0.984 182 T CA -0.006 62.115 62.100 0.035 0.000 0.972 182 T CB 0.796 69.686 68.868 0.038 0.000 1.039 182 T HN 0.689 nan 8.240 nan 0.000 0.530 183 K N 0.184 120.613 120.400 0.049 0.000 2.155 183 K HA -0.069 4.250 4.320 -0.001 0.000 0.203 183 K C 1.424 178.111 176.600 0.146 0.000 1.052 183 K CA 1.447 57.785 56.287 0.085 0.000 0.948 183 K CB -0.211 32.314 32.500 0.041 0.000 0.728 183 K HN 0.561 nan 8.250 nan 0.000 0.448 184 D N 1.135 121.586 120.400 0.086 0.000 2.091 184 D HA -0.173 4.466 4.640 -0.001 0.000 0.199 184 D C 1.847 178.172 176.300 0.042 0.000 0.980 184 D CA 1.352 55.386 54.000 0.057 0.000 0.831 184 D CB -0.168 40.648 40.800 0.027 0.000 0.987 184 D HN 0.529 nan 8.370 nan 0.000 0.460 185 E N -0.117 120.117 120.200 0.056 0.000 2.160 185 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 185 E C 2.097 178.744 176.600 0.077 0.000 0.991 185 E CA 0.802 57.226 56.400 0.039 0.000 0.810 185 E CB -0.134 29.627 29.700 0.101 0.000 0.742 185 E HN 0.288 nan 8.360 nan 0.000 0.466 186 Y N 1.548 121.889 120.300 0.068 0.000 2.109 186 Y HA -0.079 4.470 4.550 -0.001 0.000 0.285 186 Y C 0.788 176.772 175.900 0.141 0.000 1.131 186 Y CA 1.587 59.778 58.100 0.151 0.000 1.121 186 Y CB -0.017 38.471 38.460 0.047 0.000 0.987 186 Y HN -0.072 nan 8.280 nan 0.000 0.495 187 E N 1.458 121.661 120.200 0.004 0.000 2.614 187 E HA 0.013 4.362 4.350 -0.001 0.000 0.321 187 E C 0.879 177.402 176.600 -0.128 0.000 1.354 187 E CA 0.037 56.385 56.400 -0.087 0.000 1.469 187 E CB -0.050 29.682 29.700 0.053 0.000 1.197 187 E HN 0.439 nan 8.360 nan 0.000 0.497 188 R N 0.288 120.645 120.500 -0.239 0.000 2.570 188 R HA 0.049 4.388 4.340 -0.001 0.000 0.203 188 R C -0.339 175.709 176.300 -0.420 0.000 0.968 188 R CA -0.033 55.862 56.100 -0.342 0.000 1.514 188 R CB 0.586 30.601 30.300 -0.475 0.000 1.719 188 R HN 0.291 nan 8.270 nan 0.000 0.503 189 H N -0.481 118.522 119.070 -0.111 0.000 2.616 189 H HA 0.357 4.912 4.556 -0.001 0.000 0.353 189 H C -0.096 175.083 175.328 -0.249 0.000 1.170 189 H CA -0.935 54.990 56.048 -0.206 0.000 1.212 189 H CB 2.062 31.634 29.762 -0.317 0.000 1.653 189 H HN -0.043 nan 8.280 nan 0.000 0.537 190 N N 0.035 118.654 118.700 -0.135 0.000 2.240 190 N HA -0.043 4.696 4.740 -0.001 0.000 0.187 190 N C -0.155 175.215 175.510 -0.234 0.000 1.042 190 N CA 0.877 53.843 53.050 -0.140 0.000 0.861 190 N CB 0.334 38.765 38.487 -0.094 0.000 1.026 190 N HN 0.563 nan 8.380 nan 0.000 0.441 191 S N -0.928 114.545 115.700 -0.378 0.000 2.537 191 S HA 0.554 5.024 4.470 -0.001 0.000 0.301 191 S C -1.280 172.868 174.600 -0.752 0.000 1.092 191 S CA -0.744 57.192 58.200 -0.440 0.000 1.048 191 S CB 1.200 64.252 63.200 -0.246 0.000 1.053 191 S HN 0.144 nan 8.310 nan 0.000 0.501 192 Y N 0.477 120.440 120.300 -0.562 0.000 2.376 192 Y HA 0.598 5.147 4.550 -0.001 0.000 0.340 192 Y C 0.494 176.322 175.900 -0.120 0.000 0.965 192 Y CA -0.533 57.380 58.100 -0.312 0.000 1.078 192 Y CB 2.583 40.805 38.460 -0.396 0.000 1.193 192 Y HN 0.762 nan 8.280 nan 0.000 0.452 193 T N 1.887 116.530 114.554 0.148 0.000 2.907 193 T HA 0.503 4.852 4.350 -0.001 0.000 0.292 193 T C -1.476 173.138 174.700 -0.143 0.000 1.043 193 T CA -0.649 61.462 62.100 0.018 0.000 1.003 193 T CB 1.660 70.500 68.868 -0.048 0.000 1.084 193 T HN 0.721 nan 8.240 nan 0.000 0.483 194 c N 3.414 121.821 118.600 -0.321 0.000 2.446 194 c HA 0.638 5.207 4.570 -0.001 0.000 0.329 194 c C -1.102 172.777 174.090 -0.353 0.000 1.166 194 c CA -0.558 55.400 56.329 -0.617 0.000 1.341 194 c CB -0.132 41.898 42.510 -0.801 0.000 1.970 194 c HN 1.034 nan 8.230 nan 0.000 0.452 195 E N 4.574 124.584 120.200 -0.318 0.000 2.182 195 E HA 0.636 4.986 4.350 -0.001 0.000 0.258 195 E C -0.625 175.856 176.600 -0.197 0.000 0.879 195 E CA -0.494 55.784 56.400 -0.203 0.000 0.754 195 E CB 1.562 31.180 29.700 -0.137 0.000 1.162 195 E HN 0.775 nan 8.360 nan 0.000 0.419 196 A N 3.420 126.129 122.820 -0.184 0.000 2.269 196 A HA 0.396 4.715 4.320 -0.001 0.000 0.302 196 A C -0.169 177.346 177.584 -0.114 0.000 1.266 196 A CA -0.567 51.365 52.037 -0.175 0.000 0.894 196 A CB 0.533 19.407 19.000 -0.210 0.000 1.147 196 A HN 0.583 nan 8.150 nan 0.000 0.537 197 T N 3.102 117.604 114.554 -0.088 0.000 2.874 197 T HA 0.413 4.762 4.350 -0.001 0.000 0.321 197 T C -0.571 174.123 174.700 -0.011 0.000 1.075 197 T CA 0.018 62.088 62.100 -0.049 0.000 0.966 197 T CB -0.105 68.734 68.868 -0.048 0.000 1.001 197 T HN 0.748 nan 8.240 nan 0.000 0.476 198 H N 1.736 120.731 119.070 -0.124 0.000 2.569 198 H HA 0.389 4.944 4.556 -0.001 0.000 0.357 198 H C 1.308 176.589 175.328 -0.078 0.000 1.153 198 H CA -1.166 54.805 56.048 -0.128 0.000 1.193 198 H CB 1.461 31.114 29.762 -0.181 0.000 1.602 198 H HN 0.433 nan 8.280 nan 0.000 0.523 199 K N 0.641 120.660 120.400 -0.634 0.000 2.074 199 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 199 K C 1.444 177.886 176.600 -0.265 0.000 1.048 199 K CA 2.104 58.143 56.287 -0.414 0.000 0.926 199 K CB -0.609 31.645 32.500 -0.408 0.000 0.713 199 K HN 0.663 nan 8.250 nan 0.000 0.444 200 T N -1.406 112.986 114.554 -0.270 0.000 2.897 200 T HA -0.086 4.263 4.350 -0.001 0.000 0.271 200 T C 0.735 175.439 174.700 0.006 0.000 1.084 200 T CA 0.907 62.996 62.100 -0.018 0.000 1.123 200 T CB -0.284 68.687 68.868 0.172 0.000 0.865 200 T HN 0.191 nan 8.240 nan 0.000 0.496 201 S N 0.613 116.310 115.700 -0.005 0.000 2.502 201 S HA 0.463 4.932 4.470 -0.001 0.000 0.304 201 S C 0.720 175.304 174.600 -0.026 0.000 1.097 201 S CA -0.875 57.324 58.200 -0.002 0.000 1.045 201 S CB 1.994 65.204 63.200 0.017 0.000 1.019 201 S HN 0.324 nan 8.310 nan 0.000 0.481 202 T N 1.049 115.589 114.554 -0.023 0.000 3.067 202 T HA 0.079 4.428 4.350 -0.001 0.000 0.257 202 T C 0.567 175.252 174.700 -0.026 0.000 1.105 202 T CA 0.305 62.388 62.100 -0.027 0.000 1.104 202 T CB 0.077 68.932 68.868 -0.022 0.000 0.925 202 T HN 0.524 nan 8.240 nan 0.000 0.498 203 S N 2.701 118.388 115.700 -0.022 0.000 2.462 203 S HA 0.464 4.934 4.470 -0.001 0.000 0.294 203 S C -2.687 171.895 174.600 -0.031 0.000 1.144 203 S CA -1.323 56.862 58.200 -0.025 0.000 1.088 203 S CB 1.246 64.434 63.200 -0.020 0.000 1.009 203 S HN 0.066 nan 8.310 nan 0.000 0.484 204 P HA 0.160 nan 4.420 nan 0.000 0.271 204 P C -0.541 176.724 177.300 -0.059 0.000 1.226 204 P CA -0.298 62.770 63.100 -0.052 0.000 0.765 204 P CB 0.206 31.872 31.700 -0.056 0.000 0.835 205 I N 4.253 124.781 120.570 -0.070 0.000 2.517 205 I HA 0.086 4.255 4.170 -0.001 0.000 0.285 205 I C 0.334 176.393 176.117 -0.097 0.000 1.106 205 I CA 0.003 61.257 61.300 -0.077 0.000 1.402 205 I CB -0.130 37.816 38.000 -0.090 0.000 1.399 205 I HN 0.055 nan 8.210 nan 0.000 0.535 206 V N 6.775 126.640 119.914 -0.082 0.000 2.604 206 V HA 0.561 4.680 4.120 -0.001 0.000 0.305 206 V C -0.056 175.994 176.094 -0.074 0.000 1.043 206 V CA -0.775 61.471 62.300 -0.089 0.000 0.888 206 V CB 2.345 34.127 31.823 -0.069 0.000 0.995 206 V HN 0.722 nan 8.190 nan 0.000 0.429 207 K N 2.234 122.585 120.400 -0.082 0.000 2.469 207 K HA 0.853 5.172 4.320 -0.001 0.000 0.254 207 K C -0.970 175.634 176.600 0.007 0.000 0.939 207 K CA -0.137 56.126 56.287 -0.040 0.000 0.812 207 K CB 2.441 34.904 32.500 -0.062 0.000 1.301 207 K HN 0.779 nan 8.250 nan 0.000 0.433 208 S N 1.175 116.919 115.700 0.073 0.000 2.688 208 S HA 0.803 5.272 4.470 -0.001 0.000 0.275 208 S C -1.854 172.913 174.600 0.278 0.000 1.175 208 S CA -0.694 57.582 58.200 0.126 0.000 0.818 208 S CB 0.762 63.972 63.200 0.018 0.000 1.157 208 S HN 0.623 nan 8.310 nan 0.000 0.482 209 F N -0.059 119.973 119.950 0.135 0.000 2.672 209 F HA 0.668 5.194 4.527 -0.001 0.000 0.311 209 F C -1.482 174.422 175.800 0.173 0.000 1.113 209 F CA -0.828 57.259 58.000 0.145 0.000 0.996 209 F CB 0.965 40.066 39.000 0.169 0.000 1.286 209 F HN 0.513 nan 8.300 nan 0.000 0.441 210 N N 2.116 120.947 118.700 0.219 0.000 2.558 210 N HA 0.324 5.063 4.740 -0.001 0.000 0.242 210 N C 0.589 176.257 175.510 0.264 0.000 0.979 210 N CA -0.871 52.241 53.050 0.103 0.000 0.931 210 N CB 1.023 39.540 38.487 0.051 0.000 1.122 210 N HN 0.777 nan 8.380 nan 0.000 0.508 211 R N 1.327 122.033 120.500 0.343 0.000 2.455 211 R HA -0.115 4.225 4.340 -0.001 0.000 0.211 211 R C -0.485 175.935 176.300 0.200 0.000 1.143 211 R CA 0.595 56.925 56.100 0.383 0.000 1.110 211 R CB -1.060 29.443 30.300 0.338 0.000 0.819 211 R HN 0.461 nan 8.270 nan 0.000 0.485 212 N N -0.660 118.124 118.700 0.139 0.000 2.367 212 N HA 0.245 4.984 4.740 -0.001 0.000 0.278 212 N C -1.492 174.061 175.510 0.072 0.000 1.117 212 N CA -0.840 52.263 53.050 0.090 0.000 0.867 212 N CB 1.913 40.431 38.487 0.052 0.000 1.649 212 N HN -0.045 nan 8.380 nan 0.000 0.479 213 E N 0.412 120.650 120.200 0.063 0.000 2.476 213 E HA 0.767 5.116 4.350 -0.001 0.000 0.246 213 E C -0.819 175.803 176.600 0.037 0.000 0.872 213 E CA -0.380 56.050 56.400 0.049 0.000 0.867 213 E CB 1.967 31.699 29.700 0.052 0.000 1.533 213 E HN 0.798 nan 8.360 nan 0.000 0.399 214 C N 0.000 119.318 119.300 0.031 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.032 59.018 0.024 0.000 1.963 214 C CB 0.000 27.752 27.740 0.019 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568