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 2pqv_1_A DATA FIRST_RESID 2 DATA SEQUENCE TQQDFRTKVD NTVFGVRATA LIVQNHKLLV TKDKGKYYTI GGAIQVNEST DATA SEQUENCE EDAVVREVKE ELGVKAQAGQ LAFVVENRFE VDGVSYHNIE FHYLVDLLED DATA SEQUENCE APLTXQEDEK RQPCEWIDLD KLQNIQLVPV FLKTALPDWE GQLRHIHLE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.694 174.700 -0.010 0.000 1.109 2 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 2 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 3 Q N 1.659 121.454 119.800 -0.008 0.000 2.230 3 Q HA 0.425 4.764 4.340 -0.001 0.000 0.248 3 Q C 0.085 176.080 176.000 -0.008 0.000 0.915 3 Q CA -0.727 55.071 55.803 -0.008 0.000 0.900 3 Q CB 1.571 30.307 28.738 -0.002 0.000 1.229 3 Q HN 0.701 nan 8.270 nan 0.000 0.439 4 Q N 1.665 121.456 119.800 -0.016 0.000 2.332 4 Q HA 0.030 4.369 4.340 -0.001 0.000 0.263 4 Q C -0.941 175.058 176.000 -0.002 0.000 0.979 4 Q CA 0.232 56.021 55.803 -0.023 0.000 0.885 4 Q CB 0.580 29.288 28.738 -0.049 0.000 1.218 4 Q HN 0.258 nan 8.270 nan 0.000 0.405 5 D N 3.009 123.414 120.400 0.008 0.000 2.372 5 D HA 0.023 4.662 4.640 -0.001 0.000 0.243 5 D C -0.816 175.533 176.300 0.083 0.000 1.121 5 D CA 0.019 54.051 54.000 0.052 0.000 0.898 5 D CB 0.356 41.183 40.800 0.044 0.000 1.202 5 D HN 0.643 nan 8.370 nan 0.000 0.428 6 F N 2.900 122.839 119.950 -0.018 0.000 2.661 6 F HA 0.142 4.669 4.527 -0.001 0.000 0.356 6 F C 0.539 176.318 175.800 -0.034 0.000 1.244 6 F CA -0.256 57.734 58.000 -0.016 0.000 1.290 6 F CB -0.104 38.901 39.000 0.009 0.000 1.677 6 F HN 0.042 nan 8.300 nan 0.000 0.649 7 R N 2.352 122.930 120.500 0.131 0.000 2.579 7 R HA 0.382 4.722 4.340 -0.001 0.000 0.260 7 R C -1.771 174.405 176.300 -0.207 0.000 1.103 7 R CA -0.416 55.677 56.100 -0.011 0.000 0.942 7 R CB 1.944 32.258 30.300 0.025 0.000 1.251 7 R HN 0.335 nan 8.270 nan 0.000 0.450 8 T N 3.048 117.303 114.554 -0.498 0.000 2.916 8 T HA 0.350 4.699 4.350 -0.001 0.000 0.305 8 T C -1.447 172.849 174.700 -0.673 0.000 1.119 8 T CA -0.777 60.941 62.100 -0.636 0.000 1.008 8 T CB 1.915 70.233 68.868 -0.917 0.000 1.129 8 T HN 0.453 nan 8.240 nan 0.000 0.480 9 K N 2.145 122.349 120.400 -0.327 0.000 2.358 9 K HA 0.710 5.029 4.320 -0.001 0.000 0.260 9 K C -1.563 175.019 176.600 -0.030 0.000 0.956 9 K CA -0.608 55.579 56.287 -0.166 0.000 0.834 9 K CB 1.091 33.523 32.500 -0.114 0.000 1.102 9 K HN 0.371 nan 8.250 nan 0.000 0.431 10 V N 5.071 125.059 119.914 0.123 0.000 2.531 10 V HA 0.199 4.319 4.120 -0.001 0.000 0.301 10 V C 0.010 176.154 176.094 0.083 0.000 1.034 10 V CA -0.542 61.844 62.300 0.143 0.000 0.865 10 V CB 1.449 33.427 31.823 0.259 0.000 0.995 10 V HN 1.098 nan 8.190 nan 0.000 0.424 11 D N 2.694 123.117 120.400 0.038 0.000 3.927 11 D HA -0.308 4.331 4.640 -0.001 0.000 0.142 11 D C 0.940 177.236 176.300 -0.006 0.000 0.830 11 D CA 1.974 55.982 54.000 0.014 0.000 1.091 11 D CB -0.424 40.384 40.800 0.013 0.000 0.495 11 D HN 0.750 nan 8.370 nan 0.000 0.489 12 N N 0.811 119.502 118.700 -0.016 0.000 2.328 12 N HA 0.103 4.842 4.740 -0.001 0.000 0.247 12 N C -1.116 174.341 175.510 -0.088 0.000 1.165 12 N CA 0.257 53.278 53.050 -0.048 0.000 0.873 12 N CB 0.356 38.822 38.487 -0.034 0.000 1.125 12 N HN 0.176 nan 8.380 nan 0.000 0.513 13 T N 0.286 114.806 114.554 -0.057 0.000 2.881 13 T HA 0.313 4.662 4.350 -0.001 0.000 0.290 13 T C -0.415 174.276 174.700 -0.015 0.000 1.000 13 T CA -0.376 61.686 62.100 -0.063 0.000 0.978 13 T CB 2.549 71.437 68.868 0.034 0.000 0.997 13 T HN -0.210 nan 8.240 nan 0.000 0.443 14 V N 4.869 124.653 119.914 -0.217 0.000 2.398 14 V HA 0.701 4.820 4.120 -0.001 0.000 0.286 14 V C -0.663 175.466 176.094 0.058 0.000 1.026 14 V CA -0.838 61.350 62.300 -0.186 0.000 0.868 14 V CB 0.421 32.010 31.823 -0.389 0.000 0.982 14 V HN 0.863 nan 8.190 nan 0.000 0.443 15 F N 2.204 122.149 119.950 -0.008 0.000 2.556 15 F HA 1.025 5.551 4.527 -0.002 0.000 0.314 15 F C 0.150 175.995 175.800 0.076 0.000 1.106 15 F CA -0.515 57.497 58.000 0.021 0.000 0.911 15 F CB 2.001 40.998 39.000 -0.006 0.000 1.190 15 F HN 0.741 nan 8.300 nan 0.000 0.448 16 G N 1.047 109.958 108.800 0.185 0.000 2.489 16 G HA2 0.543 4.502 3.960 -0.001 0.000 0.305 16 G HA3 0.543 4.502 3.960 -0.001 0.000 0.305 16 G C -2.432 172.501 174.900 0.056 0.000 1.311 16 G CA -0.841 44.362 45.100 0.172 0.000 0.813 16 G HN 0.701 nan 8.290 nan 0.000 0.480 17 V N 0.563 120.432 119.914 -0.074 0.000 2.487 17 V HA 0.725 4.844 4.120 -0.001 0.000 0.298 17 V C 0.112 176.201 176.094 -0.007 0.000 1.028 17 V CA -0.734 61.466 62.300 -0.167 0.000 0.860 17 V CB 1.541 32.956 31.823 -0.680 0.000 0.991 17 V HN 0.844 nan 8.190 nan 0.000 0.427 18 R N 3.091 123.659 120.500 0.112 0.000 2.711 18 R HA 0.848 5.187 4.340 -0.001 0.000 0.284 18 R C -0.664 175.746 176.300 0.183 0.000 0.968 18 R CA -0.459 55.721 56.100 0.132 0.000 0.924 18 R CB 1.914 32.303 30.300 0.148 0.000 1.162 18 R HN 0.813 nan 8.270 nan 0.000 0.465 19 A N 2.338 125.234 122.820 0.127 0.000 2.304 19 A HA 0.509 4.828 4.320 -0.001 0.000 0.323 19 A C -0.889 176.739 177.584 0.072 0.000 1.195 19 A CA -0.480 51.656 52.037 0.165 0.000 0.826 19 A CB 1.638 20.716 19.000 0.130 0.000 1.184 19 A HN 0.680 nan 8.150 nan 0.000 0.496 20 T N 1.873 116.439 114.554 0.020 0.000 2.807 20 T HA 0.599 4.948 4.350 -0.001 0.000 0.279 20 T C -0.044 174.627 174.700 -0.048 0.000 0.993 20 T CA 0.016 62.023 62.100 -0.155 0.000 0.970 20 T CB 1.490 69.970 68.868 -0.646 0.000 0.950 20 T HN 1.025 nan 8.240 nan 0.000 0.441 21 A N 4.104 126.900 122.820 -0.039 0.000 2.341 21 A HA 0.588 4.907 4.320 -0.001 0.000 0.326 21 A C 0.009 177.582 177.584 -0.019 0.000 1.402 21 A CA -0.552 51.488 52.037 0.005 0.000 0.957 21 A CB -0.253 18.741 19.000 -0.011 0.000 1.151 21 A HN 0.876 nan 8.150 nan 0.000 0.533 22 L N 4.555 125.786 121.223 0.014 0.000 2.358 22 L HA 0.284 4.623 4.340 -0.001 0.000 0.274 22 L C -0.559 176.320 176.870 0.015 0.000 1.136 22 L CA -0.023 54.820 54.840 0.004 0.000 0.970 22 L CB -0.169 41.905 42.059 0.026 0.000 1.314 22 L HN 0.594 nan 8.230 nan 0.000 0.427 23 I N 2.958 123.532 120.570 0.006 0.000 2.363 23 I HA 0.152 4.321 4.170 -0.001 0.000 0.292 23 I C -0.123 176.097 176.117 0.172 0.000 1.075 23 I CA -0.155 61.188 61.300 0.071 0.000 1.333 23 I CB 0.991 39.007 38.000 0.027 0.000 1.415 23 I HN 0.154 nan 8.210 nan 0.000 0.502 24 V N 6.911 126.947 119.914 0.204 0.000 2.444 24 V HA 0.433 4.552 4.120 -0.001 0.000 0.294 24 V C -0.245 175.980 176.094 0.219 0.000 1.022 24 V CA -0.536 61.897 62.300 0.222 0.000 0.850 24 V CB 1.544 33.424 31.823 0.096 0.000 0.992 24 V HN 0.689 nan 8.190 nan 0.000 0.426 25 Q N 3.170 123.093 119.800 0.204 0.000 2.315 25 Q HA 0.446 4.785 4.340 -0.001 0.000 0.273 25 Q C -0.374 175.552 176.000 -0.124 0.000 1.053 25 Q CA -0.872 54.892 55.803 -0.064 0.000 0.817 25 Q CB 2.044 30.558 28.738 -0.374 0.000 1.326 25 Q HN 0.759 nan 8.270 nan 0.000 0.423 26 N N 2.049 120.703 118.700 -0.077 0.000 2.727 26 N HA -0.250 4.489 4.740 -0.001 0.000 0.249 26 N C -0.386 175.179 175.510 0.091 0.000 1.048 26 N CA 1.663 54.691 53.050 -0.036 0.000 0.714 26 N CB -1.197 37.209 38.487 -0.136 0.000 0.959 26 N HN 1.000 nan 8.380 nan 0.000 0.544 27 H N -2.441 116.631 119.070 0.003 0.000 2.992 27 H HA -0.173 4.382 4.556 -0.002 0.000 0.266 27 H C -0.740 174.625 175.328 0.062 0.000 1.200 27 H CA 1.908 57.977 56.048 0.035 0.000 1.135 27 H CB -0.819 28.955 29.762 0.020 0.000 1.282 27 H HN 0.500 nan 8.280 nan 0.000 0.351 28 K N 0.218 120.656 120.400 0.064 0.000 2.426 28 K HA 0.508 4.827 4.320 -0.001 0.000 0.251 28 K C -0.971 175.790 176.600 0.269 0.000 0.941 28 K CA -1.262 55.109 56.287 0.140 0.000 0.808 28 K CB 2.578 35.219 32.500 0.235 0.000 1.265 28 K HN 0.008 nan 8.250 nan 0.000 0.432 29 L N 2.921 124.236 121.223 0.154 0.000 2.295 29 L HA 0.349 4.689 4.340 -0.001 0.000 0.285 29 L C -1.009 175.835 176.870 -0.044 0.000 1.035 29 L CA -0.764 54.121 54.840 0.075 0.000 0.806 29 L CB 1.019 43.057 42.059 -0.035 0.000 1.214 29 L HN 0.548 nan 8.230 nan 0.000 0.426 30 L N 7.135 128.170 121.223 -0.313 0.000 2.369 30 L HA 0.512 4.851 4.340 -0.001 0.000 0.279 30 L C -0.378 176.278 176.870 -0.358 0.000 1.108 30 L CA 0.216 54.610 54.840 -0.744 0.000 0.852 30 L CB 0.611 41.948 42.059 -1.204 0.000 1.169 30 L HN 0.560 nan 8.230 nan 0.000 0.452 31 V N 1.639 121.406 119.914 -0.246 0.000 3.126 31 V HA 0.793 4.912 4.120 -0.001 0.000 0.314 31 V C -0.240 175.847 176.094 -0.012 0.000 1.138 31 V CA -0.530 61.727 62.300 -0.072 0.000 1.034 31 V CB 1.745 33.586 31.823 0.029 0.000 1.075 31 V HN 0.746 nan 8.190 nan 0.000 0.442 32 T N 1.031 115.615 114.554 0.050 0.000 2.887 32 T HA 0.517 4.866 4.350 -0.001 0.000 0.288 32 T C -0.854 173.836 174.700 -0.016 0.000 1.021 32 T CA -0.628 61.482 62.100 0.016 0.000 1.000 32 T CB 1.588 70.446 68.868 -0.015 0.000 1.034 32 T HN 1.005 nan 8.240 nan 0.000 0.467 33 K N 2.424 122.721 120.400 -0.172 0.000 2.221 33 K HA 0.545 4.864 4.320 -0.001 0.000 0.258 33 K C -1.719 174.784 176.600 -0.161 0.000 0.944 33 K CA -0.639 55.403 56.287 -0.409 0.000 0.823 33 K CB 1.230 33.347 32.500 -0.639 0.000 1.113 33 K HN 0.650 nan 8.250 nan 0.000 0.431 34 D N 2.833 123.188 120.400 -0.074 0.000 2.861 34 D HA 0.160 4.799 4.640 -0.001 0.000 0.216 34 D C -1.465 174.845 176.300 0.017 0.000 1.323 34 D CA -0.363 53.626 54.000 -0.018 0.000 0.917 34 D CB 0.715 41.497 40.800 -0.031 0.000 1.582 34 D HN 0.541 nan 8.370 nan 0.000 0.576 35 K N 3.063 123.447 120.400 -0.028 0.000 3.451 35 K HA -0.138 4.181 4.320 -0.001 0.000 0.273 35 K C 0.963 177.552 176.600 -0.019 0.000 0.944 35 K CA 0.786 57.065 56.287 -0.015 0.000 0.734 35 K CB -1.532 30.972 32.500 0.007 0.000 1.437 35 K HN 0.963 nan 8.250 nan 0.000 0.454 36 G N -0.452 108.309 108.800 -0.065 0.000 2.328 36 G HA2 -0.384 3.576 3.960 -0.001 0.000 0.256 36 G HA3 -0.384 3.576 3.960 -0.001 0.000 0.256 36 G C 0.141 174.985 174.900 -0.092 0.000 1.014 36 G CA 0.979 46.040 45.100 -0.064 0.000 0.620 36 G HN 0.390 nan 8.290 nan 0.000 0.530 37 K N -0.435 119.898 120.400 -0.111 0.000 2.123 37 K HA 0.647 4.966 4.320 -0.001 0.000 0.248 37 K C -0.958 175.403 176.600 -0.399 0.000 0.969 37 K CA -0.702 55.462 56.287 -0.205 0.000 0.882 37 K CB 1.237 33.582 32.500 -0.258 0.000 1.080 37 K HN 0.167 nan 8.250 nan 0.000 0.441 38 Y N 0.530 120.535 120.300 -0.493 0.000 2.409 38 Y HA 0.340 4.889 4.550 -0.002 0.000 0.339 38 Y C -0.647 174.837 175.900 -0.692 0.000 1.033 38 Y CA -0.518 57.343 58.100 -0.399 0.000 1.094 38 Y CB 1.299 39.616 38.460 -0.239 0.000 1.210 38 Y HN 0.425 nan 8.280 nan 0.000 0.456 39 Y N -0.546 119.766 120.300 0.020 0.000 2.605 39 Y HA 0.497 5.048 4.550 0.001 0.000 0.343 39 Y C 0.174 176.039 175.900 -0.058 0.000 1.036 39 Y CA -1.400 56.670 58.100 -0.050 0.000 1.065 39 Y CB 1.824 40.233 38.460 -0.086 0.000 1.288 39 Y HN 0.542 nan 8.280 nan 0.000 0.481 40 T N -0.433 114.169 114.554 0.080 0.000 2.918 40 T HA 0.503 4.853 4.350 -0.001 0.000 0.283 40 T C -0.119 174.572 174.700 -0.014 0.000 1.001 40 T CA -0.812 61.283 62.100 -0.009 0.000 1.041 40 T CB 0.612 69.444 68.868 -0.061 0.000 1.028 40 T HN 0.321 nan 8.240 nan 0.000 0.511 41 I N 2.360 122.899 120.570 -0.052 0.000 2.648 41 I HA 0.524 4.693 4.170 -0.001 0.000 0.284 41 I C 1.253 177.341 176.117 -0.050 0.000 1.153 41 I CA 0.841 62.108 61.300 -0.055 0.000 1.426 41 I CB -0.237 37.721 38.000 -0.071 0.000 1.381 41 I HN 1.191 nan 8.210 nan 0.000 0.571 42 G N 3.399 112.176 108.800 -0.038 0.000 2.356 42 G HA2 0.534 4.493 3.960 -0.001 0.000 0.288 42 G HA3 0.534 4.493 3.960 -0.001 0.000 0.288 42 G C -0.830 174.062 174.900 -0.013 0.000 1.302 42 G CA -0.108 44.977 45.100 -0.025 0.000 0.887 42 G HN 1.083 nan 8.290 nan 0.000 0.521 43 G N -1.784 107.021 108.800 0.008 0.000 2.320 43 G HA2 0.732 4.692 3.960 -0.001 0.000 0.296 43 G HA3 0.732 4.692 3.960 -0.001 0.000 0.296 43 G C -0.190 174.737 174.900 0.044 0.000 1.306 43 G CA 0.670 45.784 45.100 0.022 0.000 0.836 43 G HN 2.221 nan 8.290 nan 0.000 0.517 44 A N -0.027 122.826 122.820 0.054 0.000 2.520 44 A HA 0.513 4.832 4.320 -0.001 0.000 0.245 44 A C 0.998 178.617 177.584 0.060 0.000 1.072 44 A CA 0.354 52.434 52.037 0.071 0.000 0.761 44 A CB -0.487 18.563 19.000 0.084 0.000 1.004 44 A HN 1.803 nan 8.150 nan 0.000 0.499 45 I N 0.288 120.891 120.570 0.055 0.000 2.882 45 I HA 0.261 4.430 4.170 -0.001 0.000 0.286 45 I C 0.202 176.388 176.117 0.114 0.000 1.139 45 I CA -0.386 60.943 61.300 0.049 0.000 1.379 45 I CB 0.448 38.441 38.000 -0.011 0.000 1.410 45 I HN 0.696 nan 8.210 nan 0.000 0.594 46 Q N 2.972 122.827 119.800 0.091 0.000 2.227 46 Q HA 0.425 4.764 4.340 -0.001 0.000 0.245 46 Q C -0.728 175.359 176.000 0.145 0.000 0.926 46 Q CA -1.000 54.861 55.803 0.097 0.000 0.895 46 Q CB 2.088 30.852 28.738 0.044 0.000 1.230 46 Q HN 0.606 nan 8.270 nan 0.000 0.450 47 V N 2.914 122.884 119.914 0.092 0.000 2.599 47 V HA -0.124 3.995 4.120 -0.001 0.000 0.300 47 V C 0.465 176.581 176.094 0.037 0.000 1.034 47 V CA 1.011 63.331 62.300 0.032 0.000 1.115 47 V CB -0.333 31.425 31.823 -0.108 0.000 0.934 47 V HN 0.980 nan 8.190 nan 0.000 0.485 48 N N 1.039 119.774 118.700 0.058 0.000 2.878 48 N HA -0.185 4.555 4.740 -0.001 0.000 0.247 48 N C 0.189 175.719 175.510 0.034 0.000 1.021 48 N CA 1.050 54.122 53.050 0.037 0.000 0.873 48 N CB -0.493 37.999 38.487 0.008 0.000 1.128 48 N HN 0.885 nan 8.380 nan 0.000 0.571 49 E N 1.487 121.715 120.200 0.047 0.000 2.204 49 E HA 0.396 4.745 4.350 -0.001 0.000 0.276 49 E C -0.049 176.544 176.600 -0.011 0.000 0.974 49 E CA -0.545 55.863 56.400 0.014 0.000 0.815 49 E CB 0.985 30.694 29.700 0.014 0.000 1.119 49 E HN 0.257 nan 8.360 nan 0.000 0.393 50 S N 1.994 117.671 115.700 -0.039 0.000 2.585 50 S HA 0.000 4.469 4.470 -0.001 0.000 0.273 50 S C 1.289 175.817 174.600 -0.120 0.000 1.339 50 S CA 0.091 58.244 58.200 -0.077 0.000 1.028 50 S CB 1.299 64.462 63.200 -0.063 0.000 0.906 50 S HN 0.708 nan 8.310 nan 0.000 0.528 51 T N -0.416 114.022 114.554 -0.192 0.000 2.867 51 T HA -0.099 4.250 4.350 -0.001 0.000 0.268 51 T C 1.219 175.825 174.700 -0.156 0.000 1.057 51 T CA 1.337 63.328 62.100 -0.181 0.000 1.136 51 T CB -0.647 67.990 68.868 -0.385 0.000 0.874 51 T HN 0.688 nan 8.240 nan 0.000 0.466 52 E N 1.626 121.684 120.200 -0.236 0.000 2.051 52 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 52 E C 2.155 178.589 176.600 -0.277 0.000 0.991 52 E CA 1.486 57.620 56.400 -0.444 0.000 0.799 52 E CB -0.332 29.198 29.700 -0.283 0.000 0.748 52 E HN 0.479 nan 8.360 nan 0.000 0.449 53 D N -0.031 120.273 120.400 -0.160 0.000 2.144 53 D HA -0.105 4.534 4.640 -0.001 0.000 0.199 53 D C 1.815 178.060 176.300 -0.093 0.000 0.984 53 D CA 1.345 55.281 54.000 -0.107 0.000 0.834 53 D CB -0.338 40.421 40.800 -0.068 0.000 0.955 53 D HN 0.202 nan 8.370 nan 0.000 0.465 54 A N 0.568 123.335 122.820 -0.089 0.000 1.877 54 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 54 A C 2.443 179.992 177.584 -0.058 0.000 1.186 54 A CA 1.370 53.374 52.037 -0.055 0.000 0.620 54 A CB -0.921 18.057 19.000 -0.036 0.000 0.822 54 A HN 0.187 nan 8.150 nan 0.000 0.443 55 V N -0.326 119.530 119.914 -0.096 0.000 2.427 55 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 55 V C 2.480 178.523 176.094 -0.084 0.000 1.051 55 V CA 2.146 64.399 62.300 -0.078 0.000 1.048 55 V CB -0.250 31.513 31.823 -0.099 0.000 0.666 55 V HN 0.340 nan 8.190 nan 0.000 0.456 56 V N 0.421 120.267 119.914 -0.114 0.000 2.358 56 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 56 V C 2.572 178.634 176.094 -0.052 0.000 1.047 56 V CA 2.465 64.717 62.300 -0.081 0.000 1.035 56 V CB -0.867 30.903 31.823 -0.088 0.000 0.658 56 V HN 0.584 nan 8.190 nan 0.000 0.452 57 R N -0.015 120.455 120.500 -0.049 0.000 2.081 57 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 57 R C 2.273 178.557 176.300 -0.026 0.000 1.131 57 R CA 1.536 57.617 56.100 -0.033 0.000 0.960 57 R CB -0.157 30.126 30.300 -0.028 0.000 0.856 57 R HN 0.466 nan 8.270 nan 0.000 0.436 58 E N 0.278 120.462 120.200 -0.027 0.000 2.077 58 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 58 E C 2.091 178.676 176.600 -0.026 0.000 0.989 58 E CA 1.264 57.651 56.400 -0.022 0.000 0.800 58 E CB -0.189 29.501 29.700 -0.017 0.000 0.746 58 E HN 0.219 nan 8.360 nan 0.000 0.452 59 V N 1.805 121.702 119.914 -0.028 0.000 2.343 59 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 59 V C 2.569 178.651 176.094 -0.020 0.000 1.051 59 V CA 1.893 64.178 62.300 -0.025 0.000 1.036 59 V CB -0.473 31.337 31.823 -0.022 0.000 0.654 59 V HN 0.238 nan 8.190 nan 0.000 0.451 60 K N 0.101 120.490 120.400 -0.020 0.000 2.032 60 K HA -0.246 4.073 4.320 -0.001 0.000 0.209 60 K C 2.131 178.722 176.600 -0.015 0.000 1.048 60 K CA 2.076 58.354 56.287 -0.015 0.000 0.927 60 K CB -0.138 32.352 32.500 -0.016 0.000 0.712 60 K HN 0.584 nan 8.250 nan 0.000 0.441 61 E N 0.094 120.283 120.200 -0.018 0.000 2.047 61 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 61 E C 1.995 178.583 176.600 -0.021 0.000 0.987 61 E CA 1.436 57.826 56.400 -0.018 0.000 0.799 61 E CB 0.081 29.770 29.700 -0.018 0.000 0.752 61 E HN 0.432 nan 8.360 nan 0.000 0.449 62 E N -0.024 120.161 120.200 -0.025 0.000 2.190 62 E HA 0.014 4.363 4.350 -0.001 0.000 0.191 62 E C 1.907 178.488 176.600 -0.031 0.000 0.978 62 E CA 0.442 56.823 56.400 -0.032 0.000 0.839 62 E CB 0.346 30.022 29.700 -0.039 0.000 0.787 62 E HN 0.186 nan 8.360 nan 0.000 0.473 63 L N -1.049 120.158 121.223 -0.026 0.000 2.609 63 L HA 0.282 4.622 4.340 -0.001 0.000 0.230 63 L C 1.246 178.111 176.870 -0.007 0.000 1.087 63 L CA 0.313 55.141 54.840 -0.020 0.000 0.874 63 L CB 0.517 42.563 42.059 -0.022 0.000 1.114 63 L HN 0.239 nan 8.230 nan 0.000 0.488 64 G N 1.662 110.457 108.800 -0.007 0.000 2.160 64 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.251 64 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.251 64 G C 0.093 174.996 174.900 0.004 0.000 1.008 64 G CA 0.357 45.455 45.100 -0.002 0.000 0.724 64 G HN 0.291 nan 8.290 nan 0.000 0.514 65 V N -4.168 115.749 119.914 0.005 0.000 3.001 65 V HA 0.838 4.957 4.120 -0.001 0.000 0.314 65 V C 0.275 176.373 176.094 0.007 0.000 1.099 65 V CA -1.911 60.397 62.300 0.013 0.000 0.989 65 V CB 1.756 33.596 31.823 0.028 0.000 1.040 65 V HN 0.241 nan 8.190 nan 0.000 0.434 66 K N 1.724 122.129 120.400 0.009 0.000 2.237 66 K HA 0.788 5.107 4.320 -0.001 0.000 0.270 66 K C -0.139 176.465 176.600 0.007 0.000 1.015 66 K CA 0.292 56.581 56.287 0.003 0.000 0.949 66 K CB 1.498 34.000 32.500 0.003 0.000 0.976 66 K HN 1.221 nan 8.250 nan 0.000 0.472 67 A N 2.164 124.982 122.820 -0.003 0.000 2.610 67 A HA 0.362 4.681 4.320 -0.001 0.000 0.291 67 A C -1.640 175.932 177.584 -0.019 0.000 1.086 67 A CA -0.850 51.186 52.037 -0.002 0.000 0.677 67 A CB 1.479 20.478 19.000 -0.002 0.000 1.278 67 A HN 0.663 nan 8.150 nan 0.000 0.414 68 Q N -0.077 119.713 119.800 -0.017 0.000 2.348 68 Q HA 0.611 4.950 4.340 -0.001 0.000 0.271 68 Q C 0.938 176.903 176.000 -0.058 0.000 1.067 68 Q CA -0.271 55.510 55.803 -0.036 0.000 0.839 68 Q CB 2.133 30.862 28.738 -0.014 0.000 1.354 68 Q HN 1.048 nan 8.270 nan 0.000 0.447 69 A N 1.902 124.648 122.820 -0.124 0.000 1.933 69 A HA 0.132 4.452 4.320 -0.001 0.000 0.218 69 A C 1.065 178.626 177.584 -0.039 0.000 1.175 69 A CA 1.618 53.511 52.037 -0.240 0.000 0.628 69 A CB -1.182 17.482 19.000 -0.560 0.000 0.814 69 A HN 1.069 nan 8.150 nan 0.000 0.444 70 G N -1.300 107.520 108.800 0.033 0.000 2.645 70 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.246 70 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.246 70 G C -0.087 174.949 174.900 0.226 0.000 1.322 70 G CA 0.160 45.329 45.100 0.114 0.000 0.898 70 G HN 0.884 nan 8.290 nan 0.000 0.573 71 Q N -0.786 119.126 119.800 0.186 0.000 2.314 71 Q HA 0.476 4.815 4.340 -0.001 0.000 0.258 71 Q C 0.169 176.238 176.000 0.114 0.000 0.954 71 Q CA -0.815 55.096 55.803 0.180 0.000 0.890 71 Q CB 0.885 29.730 28.738 0.177 0.000 1.210 71 Q HN 0.755 nan 8.270 nan 0.000 0.410 72 L N 4.176 125.424 121.223 0.041 0.000 2.433 72 L HA 0.193 4.533 4.340 -0.001 0.000 0.275 72 L C 0.258 176.987 176.870 -0.236 0.000 1.128 72 L CA 0.746 55.392 54.840 -0.324 0.000 0.875 72 L CB 0.720 42.603 42.059 -0.295 0.000 1.171 72 L HN 0.838 nan 8.230 nan 0.000 0.463 73 A N 4.888 127.421 122.820 -0.478 0.000 1.901 73 A HA 0.299 4.618 4.320 -0.001 0.000 0.210 73 A C 0.160 177.246 177.584 -0.829 0.000 1.208 73 A CA 0.643 52.122 52.037 -0.931 0.000 0.644 73 A CB -0.078 17.881 19.000 -1.736 0.000 0.863 73 A HN 0.558 nan 8.150 nan 0.000 0.454 74 F N -1.651 118.226 119.950 -0.121 0.000 2.578 74 F HA 0.572 5.100 4.527 0.002 0.000 0.311 74 F C -0.606 175.062 175.800 -0.220 0.000 1.094 74 F CA -1.123 56.796 58.000 -0.134 0.000 0.923 74 F CB 2.159 41.029 39.000 -0.217 0.000 1.230 74 F HN -0.205 nan 8.300 nan 0.000 0.450 75 V N 3.625 123.502 119.914 -0.061 0.000 2.378 75 V HA 0.595 4.714 4.120 -0.001 0.000 0.288 75 V C -0.702 175.290 176.094 -0.170 0.000 1.016 75 V CA -0.724 61.399 62.300 -0.295 0.000 0.840 75 V CB 1.581 33.162 31.823 -0.405 0.000 0.994 75 V HN 0.555 nan 8.190 nan 0.000 0.431 76 V N 4.524 124.300 119.914 -0.231 0.000 2.495 76 V HA 0.454 4.573 4.120 -0.001 0.000 0.298 76 V C -0.118 175.918 176.094 -0.097 0.000 1.031 76 V CA -0.779 61.353 62.300 -0.280 0.000 0.871 76 V CB 1.988 33.557 31.823 -0.423 0.000 0.988 76 V HN 0.887 nan 8.190 nan 0.000 0.432 77 E N 3.505 123.667 120.200 -0.064 0.000 2.109 77 E HA 0.380 4.729 4.350 -0.001 0.000 0.278 77 E C -0.753 175.887 176.600 0.067 0.000 0.954 77 E CA -0.438 56.010 56.400 0.079 0.000 0.779 77 E CB 1.283 31.063 29.700 0.133 0.000 1.093 77 E HN 0.549 nan 8.360 nan 0.000 0.401 78 N N 3.034 121.856 118.700 0.203 0.000 2.399 78 N HA 0.241 4.980 4.740 -0.001 0.000 0.284 78 N C -1.433 174.292 175.510 0.358 0.000 1.025 78 N CA -0.553 52.649 53.050 0.254 0.000 0.885 78 N CB 0.973 39.650 38.487 0.316 0.000 1.339 78 N HN 0.316 nan 8.380 nan 0.000 0.487 79 R N 2.582 123.237 120.500 0.259 0.000 2.494 79 R HA 0.611 4.950 4.340 -0.001 0.000 0.305 79 R C -0.903 175.597 176.300 0.332 0.000 0.959 79 R CA -0.637 55.567 56.100 0.174 0.000 0.864 79 R CB 1.123 31.425 30.300 0.004 0.000 1.159 79 R HN 0.592 nan 8.270 nan 0.000 0.446 80 F N -1.454 118.589 119.950 0.156 0.000 2.741 80 F HA 0.488 5.013 4.527 -0.003 0.000 0.313 80 F C -1.185 174.744 175.800 0.215 0.000 1.153 80 F CA -1.305 56.779 58.000 0.140 0.000 0.931 80 F CB 1.295 40.357 39.000 0.104 0.000 1.335 80 F HN 0.143 nan 8.300 nan 0.000 0.460 81 E N 1.485 121.885 120.200 0.332 0.000 2.183 81 E HA 0.627 4.977 4.350 -0.001 0.000 0.271 81 E C -1.334 175.474 176.600 0.347 0.000 0.919 81 E CA -0.864 55.697 56.400 0.268 0.000 0.781 81 E CB 2.778 32.579 29.700 0.168 0.000 1.140 81 E HN 0.544 nan 8.360 nan 0.000 0.402 82 V N 2.395 122.530 119.914 0.368 0.000 2.525 82 V HA 0.135 4.254 4.120 -0.001 0.000 0.299 82 V C -0.304 175.931 176.094 0.234 0.000 1.034 82 V CA -0.930 61.536 62.300 0.276 0.000 0.863 82 V CB 1.566 33.511 31.823 0.204 0.000 0.999 82 V HN 0.688 nan 8.190 nan 0.000 0.423 83 D N 3.963 124.453 120.400 0.151 0.000 2.701 83 D HA -0.207 4.432 4.640 -0.001 0.000 0.235 83 D C 1.355 177.714 176.300 0.099 0.000 1.155 83 D CA 1.805 55.871 54.000 0.109 0.000 0.649 83 D CB -1.026 39.833 40.800 0.098 0.000 1.050 83 D HN 1.542 nan 8.370 nan 0.000 0.425 84 G N -2.300 106.560 108.800 0.100 0.000 2.179 84 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.260 84 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.260 84 G C 0.370 175.301 174.900 0.051 0.000 0.977 84 G CA 0.300 45.440 45.100 0.067 0.000 0.641 84 G HN 0.599 nan 8.290 nan 0.000 0.533 85 V N 1.477 121.440 119.914 0.081 0.000 2.439 85 V HA 0.625 4.745 4.120 -0.001 0.000 0.282 85 V C 0.736 176.795 176.094 -0.058 0.000 1.039 85 V CA -0.227 62.057 62.300 -0.027 0.000 0.913 85 V CB 1.729 33.513 31.823 -0.065 0.000 0.983 85 V HN 0.320 nan 8.190 nan 0.000 0.460 86 S N 3.877 119.473 115.700 -0.175 0.000 2.565 86 S HA 0.620 5.089 4.470 -0.001 0.000 0.274 86 S C -0.897 173.438 174.600 -0.441 0.000 1.309 86 S CA -0.188 57.913 58.200 -0.165 0.000 1.043 86 S CB 0.356 63.499 63.200 -0.094 0.000 0.939 86 S HN 0.541 nan 8.310 nan 0.000 0.504 87 Y N 0.966 121.051 120.300 -0.358 0.000 2.409 87 Y HA 0.394 4.943 4.550 -0.002 0.000 0.343 87 Y C 0.203 175.950 175.900 -0.254 0.000 0.973 87 Y CA -0.741 57.089 58.100 -0.450 0.000 1.064 87 Y CB 1.543 39.313 38.460 -1.149 0.000 1.207 87 Y HN 0.717 nan 8.280 nan 0.000 0.452 88 H N 3.388 122.467 119.070 0.014 0.000 2.970 88 H HA 0.437 4.993 4.556 -0.000 0.000 0.315 88 H C -1.451 173.989 175.328 0.186 0.000 0.992 88 H CA -0.906 55.198 56.048 0.092 0.000 1.363 88 H CB 0.525 30.337 29.762 0.084 0.000 1.532 88 H HN 0.689 nan 8.280 nan 0.000 0.514 89 N N 4.690 123.611 118.700 0.368 0.000 2.370 89 N HA 0.270 5.010 4.740 -0.001 0.000 0.303 89 N C -0.577 175.044 175.510 0.186 0.000 1.103 89 N CA -0.622 52.578 53.050 0.250 0.000 0.848 89 N CB 1.690 40.385 38.487 0.347 0.000 1.235 89 N HN 0.471 nan 8.380 nan 0.000 0.496 90 I N 1.307 121.929 120.570 0.087 0.000 2.336 90 I HA 0.297 4.466 4.170 -0.001 0.000 0.292 90 I C 0.317 176.510 176.117 0.127 0.000 0.991 90 I CA -0.444 60.899 61.300 0.072 0.000 1.227 90 I CB 0.607 38.630 38.000 0.039 0.000 1.366 90 I HN 0.363 nan 8.210 nan 0.000 0.466 91 E N 5.707 125.964 120.200 0.094 0.000 2.222 91 E HA 0.497 4.846 4.350 -0.001 0.000 0.267 91 E C -1.503 175.179 176.600 0.137 0.000 0.884 91 E CA -0.520 56.017 56.400 0.229 0.000 0.764 91 E CB 2.300 32.218 29.700 0.363 0.000 1.169 91 E HN 0.264 nan 8.360 nan 0.000 0.413 92 F N 1.674 121.734 119.950 0.183 0.000 2.375 92 F HA 0.263 4.790 4.527 0.000 0.000 0.361 92 F C -0.041 175.835 175.800 0.126 0.000 1.117 92 F CA -0.774 57.294 58.000 0.114 0.000 1.037 92 F CB 0.905 39.954 39.000 0.081 0.000 1.192 92 F HN 0.430 nan 8.300 nan 0.000 0.452 93 H N 3.019 122.107 119.070 0.030 0.000 2.597 93 H HA 0.322 4.877 4.556 -0.001 0.000 0.303 93 H C -1.176 174.072 175.328 -0.134 0.000 1.057 93 H CA -0.630 55.469 56.048 0.085 0.000 1.261 93 H CB 0.448 30.390 29.762 0.301 0.000 1.397 93 H HN 0.441 nan 8.280 nan 0.000 0.461 94 Y N 2.308 122.663 120.300 0.091 0.000 2.360 94 Y HA 0.234 4.784 4.550 -0.000 0.000 0.337 94 Y C 0.197 176.070 175.900 -0.045 0.000 1.039 94 Y CA -0.808 57.301 58.100 0.014 0.000 1.109 94 Y CB 1.261 39.738 38.460 0.028 0.000 1.201 94 Y HN 0.503 nan 8.280 nan 0.000 0.458 95 L N 4.762 126.019 121.223 0.057 0.000 2.384 95 L HA 0.188 4.527 4.340 -0.001 0.000 0.258 95 L C -0.477 176.437 176.870 0.073 0.000 1.266 95 L CA -0.350 54.487 54.840 -0.005 0.000 1.162 95 L CB -0.569 41.417 42.059 -0.120 0.000 1.375 95 L HN 0.394 nan 8.230 nan 0.000 0.420 96 V N 1.067 121.033 119.914 0.086 0.000 2.763 96 V HA -0.058 4.061 4.120 -0.001 0.000 0.306 96 V C 0.327 176.460 176.094 0.064 0.000 1.059 96 V CA 0.104 62.443 62.300 0.066 0.000 1.138 96 V CB 0.765 32.615 31.823 0.044 0.000 0.940 96 V HN 0.468 nan 8.190 nan 0.000 0.489 97 D N 4.611 125.042 120.400 0.051 0.000 2.373 97 D HA 0.373 5.012 4.640 -0.001 0.000 0.227 97 D C -0.097 176.232 176.300 0.049 0.000 1.091 97 D CA -0.201 53.832 54.000 0.054 0.000 0.840 97 D CB 1.456 42.282 40.800 0.044 0.000 1.060 97 D HN 0.321 nan 8.370 nan 0.000 0.502 98 L N 2.127 123.393 121.223 0.071 0.000 2.426 98 L HA 0.180 4.519 4.340 -0.001 0.000 0.271 98 L C 1.536 178.435 176.870 0.048 0.000 1.169 98 L CA -0.305 54.575 54.840 0.066 0.000 0.836 98 L CB 1.015 43.139 42.059 0.108 0.000 1.112 98 L HN 0.288 nan 8.230 nan 0.000 0.465 99 L N 1.849 123.093 121.223 0.035 0.000 2.640 99 L HA 0.269 4.609 4.340 -0.001 0.000 0.230 99 L C 0.337 177.223 176.870 0.027 0.000 1.123 99 L CA 0.255 55.110 54.840 0.026 0.000 0.900 99 L CB 0.135 42.203 42.059 0.016 0.000 1.146 99 L HN 0.701 nan 8.230 nan 0.000 0.484 100 E N -1.071 119.151 120.200 0.037 0.000 2.446 100 E HA 0.245 4.595 4.350 -0.001 0.000 0.276 100 E C -1.292 175.343 176.600 0.059 0.000 0.969 100 E CA -1.035 55.388 56.400 0.038 0.000 0.800 100 E CB 1.605 31.325 29.700 0.033 0.000 1.341 100 E HN -0.130 nan 8.360 nan 0.000 0.460 101 D N 1.087 121.521 120.400 0.057 0.000 2.443 101 D HA 0.188 4.827 4.640 -0.001 0.000 0.239 101 D C -0.392 175.982 176.300 0.123 0.000 1.136 101 D CA 0.249 54.298 54.000 0.083 0.000 0.879 101 D CB 0.749 41.586 40.800 0.062 0.000 1.195 101 D HN 0.460 nan 8.370 nan 0.000 0.443 102 A N 3.613 126.562 122.820 0.215 0.000 2.425 102 A HA 0.419 4.739 4.320 -0.001 0.000 0.249 102 A C -1.850 175.837 177.584 0.171 0.000 1.084 102 A CA -0.878 51.293 52.037 0.223 0.000 0.781 102 A CB -0.157 19.081 19.000 0.396 0.000 1.019 102 A HN 0.397 nan 8.150 nan 0.000 0.490 103 P HA 0.299 nan 4.420 nan 0.000 0.276 103 P C 0.176 177.513 177.300 0.062 0.000 1.261 103 P CA -0.501 62.639 63.100 0.067 0.000 0.800 103 P CB 0.571 32.290 31.700 0.031 0.000 1.066 104 L N -0.627 120.627 121.223 0.053 0.000 2.478 104 L HA 0.082 4.421 4.340 -0.001 0.000 0.223 104 L C 1.498 178.371 176.870 0.006 0.000 1.140 104 L CA 1.290 56.157 54.840 0.045 0.000 0.842 104 L CB -0.977 41.112 42.059 0.050 0.000 0.953 104 L HN 0.593 nan 8.230 nan 0.000 0.452 108 E N 1.439 121.610 120.200 -0.047 0.000 2.290 108 E HA 0.284 4.634 4.350 -0.001 0.000 0.274 108 E C -0.965 175.609 176.600 -0.044 0.000 0.889 108 E CA -0.522 55.849 56.400 -0.048 0.000 0.760 108 E CB 0.973 30.635 29.700 -0.064 0.000 1.206 108 E HN 0.706 nan 8.360 nan 0.000 0.419 109 D N 3.868 124.248 120.400 -0.034 0.000 2.811 109 D HA -0.200 4.439 4.640 -0.001 0.000 0.231 109 D C -0.394 175.889 176.300 -0.027 0.000 1.157 109 D CA 1.532 55.516 54.000 -0.028 0.000 0.716 109 D CB -0.527 40.255 40.800 -0.030 0.000 1.077 109 D HN 0.699 nan 8.370 nan 0.000 0.428 110 E N -2.299 117.885 120.200 -0.026 0.000 3.070 110 E HA -0.229 4.120 4.350 -0.001 0.000 0.285 110 E C -0.116 176.469 176.600 -0.026 0.000 0.972 110 E CA 0.999 57.385 56.400 -0.023 0.000 0.915 110 E CB -1.225 28.464 29.700 -0.018 0.000 1.466 110 E HN 0.595 nan 8.360 nan 0.000 0.432 111 K N 0.692 121.072 120.400 -0.034 0.000 2.274 111 K HA 0.529 4.848 4.320 -0.001 0.000 0.262 111 K C 0.117 176.691 176.600 -0.042 0.000 0.961 111 K CA -0.760 55.504 56.287 -0.038 0.000 0.833 111 K CB 1.747 34.219 32.500 -0.046 0.000 1.102 111 K HN -0.153 nan 8.250 nan 0.000 0.436 112 R N 1.746 122.224 120.500 -0.037 0.000 2.404 112 R HA 0.240 4.579 4.340 -0.001 0.000 0.291 112 R C -0.459 175.814 176.300 -0.044 0.000 1.025 112 R CA -0.087 55.990 56.100 -0.037 0.000 0.991 112 R CB 1.092 31.375 30.300 -0.028 0.000 1.053 112 R HN 0.510 nan 8.270 nan 0.000 0.479 113 Q N 2.586 122.357 119.800 -0.049 0.000 2.389 113 Q HA 0.436 4.775 4.340 -0.001 0.000 0.277 113 Q C -2.415 173.555 176.000 -0.049 0.000 1.082 113 Q CA -2.272 53.498 55.803 -0.055 0.000 0.810 113 Q CB 2.675 31.372 28.738 -0.068 0.000 1.374 113 Q HN 0.385 nan 8.270 nan 0.000 0.422 114 P HA 0.135 nan 4.420 nan 0.000 0.275 114 P C -0.721 176.552 177.300 -0.045 0.000 1.228 114 P CA -0.328 62.750 63.100 -0.037 0.000 0.786 114 P CB 0.514 32.197 31.700 -0.028 0.000 0.927 115 C N 0.582 119.853 119.300 -0.048 0.000 2.454 115 C HA 0.790 5.249 4.460 -0.001 0.000 0.336 115 C C -0.255 174.690 174.990 -0.074 0.000 1.189 115 C CA -0.764 58.202 59.018 -0.086 0.000 1.877 115 C CB 1.179 28.820 27.740 -0.165 0.000 2.348 115 C HN 0.553 nan 8.230 nan 0.000 0.508 116 E N -0.454 119.690 120.200 -0.095 0.000 2.356 116 E HA 0.320 4.670 4.350 -0.001 0.000 0.275 116 E C -1.902 174.618 176.600 -0.133 0.000 0.904 116 E CA -0.236 56.150 56.400 -0.024 0.000 0.757 116 E CB 1.703 31.468 29.700 0.109 0.000 1.232 116 E HN 0.745 nan 8.360 nan 0.000 0.442 117 W N 3.418 124.731 121.300 0.022 0.000 2.316 117 W HA 0.452 5.111 4.660 -0.002 0.000 0.308 117 W C -0.140 176.366 176.519 -0.022 0.000 1.106 117 W CA -0.366 56.978 57.345 -0.001 0.000 1.262 117 W CB 0.608 30.070 29.460 0.004 0.000 1.233 117 W HN 0.298 nan 8.180 nan 0.000 0.447 118 I N 3.914 124.564 120.570 0.133 0.000 2.433 118 I HA 0.213 4.383 4.170 -0.001 0.000 0.292 118 I C 0.262 176.391 176.117 0.020 0.000 1.001 118 I CA -0.711 60.605 61.300 0.027 0.000 1.119 118 I CB 0.899 38.833 38.000 -0.111 0.000 1.289 118 I HN 0.252 nan 8.210 nan 0.000 0.438 119 D N 6.262 126.674 120.400 0.019 0.000 2.488 119 D HA -0.014 4.626 4.640 -0.001 0.000 0.238 119 D C 1.240 177.493 176.300 -0.079 0.000 1.138 119 D CA 0.294 54.298 54.000 0.006 0.000 0.873 119 D CB 1.128 41.972 40.800 0.073 0.000 1.183 119 D HN 0.624 nan 8.370 nan 0.000 0.458 120 L N 2.877 123.970 121.223 -0.217 0.000 2.127 120 L HA -0.194 4.145 4.340 -0.001 0.000 0.211 120 L C 1.543 178.353 176.870 -0.100 0.000 1.089 120 L CA 0.982 55.694 54.840 -0.213 0.000 0.757 120 L CB -0.259 41.580 42.059 -0.367 0.000 0.899 120 L HN 0.412 nan 8.230 nan 0.000 0.434 121 D N -0.344 120.039 120.400 -0.028 0.000 2.349 121 D HA -0.048 4.592 4.640 -0.001 0.000 0.224 121 D C 1.513 177.808 176.300 -0.009 0.000 1.029 121 D CA 0.653 54.667 54.000 0.023 0.000 0.879 121 D CB 0.188 41.045 40.800 0.096 0.000 0.906 121 D HN 0.220 nan 8.370 nan 0.000 0.528 122 K N 0.161 120.540 120.400 -0.036 0.000 2.413 122 K HA 0.234 4.553 4.320 -0.001 0.000 0.204 122 K C 1.840 178.376 176.600 -0.106 0.000 1.041 122 K CA -0.155 56.097 56.287 -0.058 0.000 1.082 122 K CB 0.850 33.321 32.500 -0.048 0.000 0.871 122 K HN 0.168 nan 8.250 nan 0.000 0.535 123 L N 0.633 121.786 121.223 -0.116 0.000 2.131 123 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 123 L C 2.089 178.869 176.870 -0.151 0.000 1.092 123 L CA 1.334 56.079 54.840 -0.159 0.000 0.759 123 L CB -0.347 41.619 42.059 -0.156 0.000 0.903 123 L HN 0.227 nan 8.230 nan 0.000 0.435 124 Q N 0.138 119.873 119.800 -0.109 0.000 2.508 124 Q HA -0.147 4.192 4.340 -0.001 0.000 0.214 124 Q C 0.714 176.661 176.000 -0.088 0.000 0.979 124 Q CA 0.949 56.698 55.803 -0.091 0.000 0.911 124 Q CB -0.089 28.612 28.738 -0.061 0.000 0.969 124 Q HN 0.624 nan 8.270 nan 0.000 0.504 125 N N 0.065 118.703 118.700 -0.103 0.000 2.204 125 N HA 0.191 4.930 4.740 -0.001 0.000 0.219 125 N C -0.277 175.158 175.510 -0.124 0.000 1.151 125 N CA -0.103 52.891 53.050 -0.092 0.000 0.867 125 N CB 0.685 39.130 38.487 -0.071 0.000 1.043 125 N HN 0.198 nan 8.380 nan 0.000 0.516 126 I N -3.277 117.186 120.570 -0.178 0.000 2.892 126 I HA 0.384 4.553 4.170 -0.001 0.000 0.306 126 I C -0.469 175.570 176.117 -0.129 0.000 1.078 126 I CA -1.146 60.021 61.300 -0.221 0.000 1.032 126 I CB 2.073 39.709 38.000 -0.606 0.000 1.229 126 I HN -0.222 nan 8.210 nan 0.000 0.435 127 Q N 3.396 123.184 119.800 -0.020 0.000 3.026 127 Q HA 0.271 4.610 4.340 -0.001 0.000 0.258 127 Q C -1.035 174.912 176.000 -0.090 0.000 1.388 127 Q CA -0.573 55.204 55.803 -0.042 0.000 1.000 127 Q CB 0.217 28.942 28.738 -0.021 0.000 1.634 127 Q HN 0.617 nan 8.270 nan 0.000 0.571 128 L N 3.094 124.227 121.223 -0.150 0.000 2.349 128 L HA 0.387 4.726 4.340 -0.001 0.000 0.275 128 L C -0.895 175.822 176.870 -0.254 0.000 1.115 128 L CA -0.289 54.428 54.840 -0.205 0.000 0.820 128 L CB 1.315 43.242 42.059 -0.220 0.000 1.135 128 L HN 0.267 nan 8.230 nan 0.000 0.445 129 V N 3.759 123.475 119.914 -0.330 0.000 2.735 129 V HA 0.790 4.909 4.120 -0.001 0.000 0.310 129 V C -2.580 173.385 176.094 -0.215 0.000 1.061 129 V CA -1.562 60.569 62.300 -0.282 0.000 0.913 129 V CB 1.380 33.019 31.823 -0.307 0.000 1.005 129 V HN 0.808 nan 8.190 nan 0.000 0.428 130 P HA 0.423 nan 4.420 nan 0.000 0.282 130 P C 0.484 177.646 177.300 -0.229 0.000 1.259 130 P CA -0.367 62.644 63.100 -0.149 0.000 0.826 130 P CB 2.250 33.972 31.700 0.037 0.000 1.064 131 V N -1.235 118.601 119.914 -0.129 0.000 3.431 131 V HA -0.004 4.116 4.120 -0.001 0.000 0.253 131 V C 2.222 178.208 176.094 -0.181 0.000 1.184 131 V CA 0.576 62.783 62.300 -0.155 0.000 1.104 131 V CB -1.861 29.911 31.823 -0.084 0.000 0.799 131 V HN 0.486 nan 8.190 nan 0.000 0.462 132 F N 1.580 121.411 119.950 -0.199 0.000 2.192 132 F HA -0.094 4.430 4.527 -0.005 0.000 0.301 132 F C 1.737 177.367 175.800 -0.283 0.000 1.079 132 F CA 1.608 59.455 58.000 -0.255 0.000 1.303 132 F CB -0.955 37.840 39.000 -0.341 0.000 1.024 132 F HN 0.114 nan 8.300 nan 0.000 0.494 133 L N 0.538 120.982 121.223 -1.299 0.000 2.131 133 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 133 L C 2.513 179.122 176.870 -0.434 0.000 1.092 133 L CA 1.538 55.771 54.840 -1.011 0.000 0.759 133 L CB -0.749 40.816 42.059 -0.824 0.000 0.903 133 L HN 0.161 nan 8.230 nan 0.000 0.435 134 K N -0.503 119.704 120.400 -0.322 0.000 2.152 134 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 134 K C 2.032 178.558 176.600 -0.122 0.000 1.048 134 K CA 1.998 58.170 56.287 -0.192 0.000 0.933 134 K CB -0.198 32.207 32.500 -0.159 0.000 0.721 134 K HN 0.522 nan 8.250 nan 0.000 0.447 135 T N -2.680 111.810 114.554 -0.105 0.000 3.046 135 T HA 0.233 4.582 4.350 -0.001 0.000 0.242 135 T C 2.107 176.815 174.700 0.012 0.000 1.018 135 T CA 0.278 62.356 62.100 -0.035 0.000 1.131 135 T CB 0.019 68.876 68.868 -0.019 0.000 0.904 135 T HN 0.086 nan 8.240 nan 0.000 0.459 136 A N 1.337 124.153 122.820 -0.007 0.000 1.929 136 A HA 0.248 4.568 4.320 -0.001 0.000 0.216 136 A C 2.251 180.009 177.584 0.289 0.000 1.176 136 A CA 1.112 53.224 52.037 0.125 0.000 0.628 136 A CB -0.790 18.236 19.000 0.042 0.000 0.816 136 A HN 0.390 nan 8.150 nan 0.000 0.444 137 L N 0.644 121.945 121.223 0.129 0.000 2.005 137 L HA 0.006 4.345 4.340 -0.001 0.000 0.207 137 L C -0.696 176.293 176.870 0.198 0.000 1.072 137 L CA 2.234 57.205 54.840 0.218 0.000 0.744 137 L CB -1.086 40.998 42.059 0.042 0.000 0.895 137 L HN 0.208 nan 8.230 nan 0.000 0.433 138 P HA -0.116 nan 4.420 nan 0.000 0.220 138 P C 0.422 177.812 177.300 0.149 0.000 1.148 138 P CA 1.278 64.435 63.100 0.096 0.000 0.803 138 P CB -0.065 31.660 31.700 0.042 0.000 0.782 139 D N -1.936 118.567 120.400 0.172 0.000 2.355 139 D HA -0.027 4.612 4.640 -0.001 0.000 0.218 139 D C 0.411 176.845 176.300 0.224 0.000 1.004 139 D CA 0.014 54.113 54.000 0.166 0.000 0.880 139 D CB -0.535 40.348 40.800 0.139 0.000 0.911 139 D HN 0.186 nan 8.370 nan 0.000 0.528 140 W N 1.944 123.312 121.300 0.113 0.000 2.223 140 W HA 0.040 4.698 4.660 -0.004 0.000 0.334 140 W C 0.882 177.425 176.519 0.040 0.000 1.334 140 W CA 0.291 57.693 57.345 0.094 0.000 1.246 140 W CB 0.575 30.078 29.460 0.072 0.000 1.184 140 W HN -0.109 nan 8.180 nan 0.000 0.563 141 E N 3.139 122.977 120.200 -0.603 0.000 2.624 141 E HA 0.211 4.561 4.350 -0.001 0.000 0.210 141 E C 1.217 177.342 176.600 -0.792 0.000 0.997 141 E CA 0.417 56.514 56.400 -0.506 0.000 0.999 141 E CB 0.511 30.033 29.700 -0.296 0.000 1.040 141 E HN 0.880 nan 8.360 nan 0.000 0.469 142 G N 1.456 109.239 108.800 -1.696 0.000 2.175 142 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.244 142 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.244 142 G C 0.149 174.479 174.900 -0.950 0.000 0.982 142 G CA -0.193 44.071 45.100 -1.392 0.000 0.641 142 G HN 0.123 nan 8.290 nan 0.000 0.527 143 Q N -0.194 119.059 119.800 -0.912 0.000 2.337 143 Q HA 0.602 4.942 4.340 -0.001 0.000 0.266 143 Q C 0.089 176.059 176.000 -0.051 0.000 1.023 143 Q CA -1.116 54.500 55.803 -0.312 0.000 0.829 143 Q CB 2.125 30.737 28.738 -0.210 0.000 1.306 143 Q HN 0.479 nan 8.270 nan 0.000 0.449 144 L N 2.780 124.070 121.223 0.112 0.000 2.640 144 L HA -0.052 4.287 4.340 -0.001 0.000 0.280 144 L C -0.362 176.592 176.870 0.140 0.000 1.229 144 L CA 1.359 56.291 54.840 0.154 0.000 0.919 144 L CB 0.087 42.198 42.059 0.086 0.000 1.168 144 L HN 0.458 nan 8.230 nan 0.000 0.496 145 R N 4.013 124.635 120.500 0.204 0.000 2.670 145 R HA 0.318 4.657 4.340 -0.001 0.000 0.289 145 R C -0.987 175.462 176.300 0.249 0.000 0.965 145 R CA -0.850 55.401 56.100 0.253 0.000 0.899 145 R CB 1.499 32.042 30.300 0.406 0.000 1.173 145 R HN 0.747 nan 8.270 nan 0.000 0.456 146 H N 4.246 123.352 119.070 0.060 0.000 2.562 146 H HA 0.235 4.792 4.556 0.001 0.000 0.314 146 H C -0.614 174.660 175.328 -0.091 0.000 1.079 146 H CA -0.670 55.366 56.048 -0.020 0.000 1.349 146 H CB 0.826 30.591 29.762 0.005 0.000 1.432 146 H HN 0.262 nan 8.280 nan 0.000 0.479 147 I N 6.736 127.077 120.570 -0.382 0.000 2.312 147 I HA 0.072 4.242 4.170 -0.001 0.000 0.290 147 I C 0.191 175.888 176.117 -0.699 0.000 1.008 147 I CA -0.437 60.459 61.300 -0.672 0.000 1.226 147 I CB 0.320 37.692 38.000 -1.047 0.000 1.371 147 I HN 0.740 nan 8.210 nan 0.000 0.468 148 H N 5.552 124.266 119.070 -0.593 0.000 2.508 148 H HA 0.677 5.231 4.556 -0.003 0.000 0.344 148 H C -0.514 174.669 175.328 -0.242 0.000 1.192 148 H CA -1.040 54.723 56.048 -0.475 0.000 1.290 148 H CB 0.676 30.188 29.762 -0.417 0.000 1.571 148 H HN 0.387 nan 8.280 nan 0.000 0.555 149 L N 0.980 122.233 121.223 0.051 0.000 2.417 149 L HA 0.394 4.733 4.340 -0.001 0.000 0.268 149 L C 1.260 178.201 176.870 0.118 0.000 1.158 149 L CA -0.006 54.855 54.840 0.036 0.000 0.819 149 L CB 0.318 42.377 42.059 0.001 0.000 1.112 149 L HN 0.953 nan 8.230 nan 0.000 0.458 150 E N 0.000 120.237 120.200 0.062 0.000 2.725 150 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 150 E CA 0.000 56.440 56.400 0.066 0.000 0.976 150 E CB 0.000 29.719 29.700 0.032 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440