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 3a17_1_C DATA FIRST_RESID 1 DATA SEQUENCE MESAIGEHLQ CPRTLTRRVP DTYTPPFPMW VGRADDALQQ VVMGYLGVQF DATA SEQUENCE RDEDQRPAAL QAMRDIVAGF DLPDGPAHHD LTHHIDNQGY ENLIVVGYWK DATA SEQUENCE DVSSQHRWST STPIASWWES EDRLSDGLGF FREIVAPRAE QFETLYAFQE DATA SEQUENCE DLPGVGAVMD GISGEINEHG YWGSMRERFP ISQTDWMQAS GELRVIAGDP DATA SEQUENCE AVGGRVVVRG HDNIALIRSG QDWADAEADE RSLYLDEILP TLQSGMDFLR DATA SEQUENCE DNGPAVGCYS NRFVRNIDID GNFLDLSYNI GHWASLDQLE RWSESHPTHL DATA SEQUENCE RIFTTFFRVA AGLSKLRLYH EVSVFDAADQ LYEYINCHPG TGMLRDAVTI DATA SEQUENCE AE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 E N 1.182 121.383 120.200 0.002 0.000 2.418 2 E HA 0.234 4.582 4.350 -0.002 0.000 0.261 2 E C -0.210 176.394 176.600 0.008 0.000 1.070 2 E CA 0.055 56.461 56.400 0.009 0.000 0.931 2 E CB 1.226 30.939 29.700 0.022 0.000 0.954 2 E HN 0.454 nan 8.360 nan 0.000 0.439 3 S N 0.366 116.069 115.700 0.006 0.000 2.578 3 S HA 0.378 4.846 4.470 -0.002 0.000 0.283 3 S C 0.751 175.348 174.600 -0.005 0.000 1.195 3 S CA -0.067 58.133 58.200 0.001 0.000 1.050 3 S CB 1.486 64.681 63.200 -0.009 0.000 1.012 3 S HN 0.560 nan 8.310 nan 0.000 0.511 4 A N 4.211 127.026 122.820 -0.009 0.000 2.015 4 A HA 0.193 4.512 4.320 -0.002 0.000 0.219 4 A C 0.782 178.331 177.584 -0.058 0.000 1.163 4 A CA 0.748 52.770 52.037 -0.024 0.000 0.646 4 A CB -0.690 18.292 19.000 -0.030 0.000 0.806 4 A HN 0.811 nan 8.150 nan 0.000 0.448 5 I N 1.072 121.602 120.570 -0.067 0.000 2.396 5 I HA 0.280 4.449 4.170 -0.002 0.000 0.289 5 I C 1.153 177.206 176.117 -0.107 0.000 1.056 5 I CA -0.376 60.860 61.300 -0.108 0.000 1.365 5 I CB 0.842 38.783 38.000 -0.098 0.000 1.407 5 I HN 0.208 nan 8.210 nan 0.000 0.509 6 G N 4.435 113.146 108.800 -0.149 0.000 2.414 6 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.236 6 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.236 6 G C 0.706 175.513 174.900 -0.154 0.000 1.293 6 G CA -0.299 44.728 45.100 -0.123 0.000 0.869 6 G HN 0.830 nan 8.290 nan 0.000 0.556 7 E N 0.627 120.816 120.200 -0.019 0.000 2.086 7 E HA -0.339 4.010 4.350 -0.002 0.000 0.205 7 E C 2.006 178.601 176.600 -0.008 0.000 1.027 7 E CA 2.260 58.664 56.400 0.007 0.000 0.830 7 E CB -0.175 29.561 29.700 0.060 0.000 0.751 7 E HN 0.951 nan 8.360 nan 0.000 0.456 8 H N -0.805 118.258 119.070 -0.012 0.000 2.545 8 H HA 0.006 4.561 4.556 -0.002 0.000 0.282 8 H C 1.646 176.965 175.328 -0.014 0.000 1.020 8 H CA 0.791 56.833 56.048 -0.010 0.000 1.243 8 H CB -0.139 29.619 29.762 -0.006 0.000 1.377 8 H HN 0.131 nan 8.280 nan 0.000 0.581 9 L N 0.005 120.947 121.223 -0.469 0.000 2.616 9 L HA 0.160 4.499 4.340 -0.002 0.000 0.229 9 L C 0.445 177.213 176.870 -0.169 0.000 1.110 9 L CA -0.144 54.497 54.840 -0.332 0.000 0.884 9 L CB 0.115 41.909 42.059 -0.441 0.000 1.115 9 L HN 0.245 nan 8.230 nan 0.000 0.481 10 Q N 0.589 120.310 119.800 -0.130 0.000 2.352 10 Q HA 0.281 4.620 4.340 -0.002 0.000 0.260 10 Q C -0.356 175.612 176.000 -0.052 0.000 0.976 10 Q CA 0.114 55.871 55.803 -0.077 0.000 0.881 10 Q CB 1.446 30.151 28.738 -0.056 0.000 1.235 10 Q HN 0.443 nan 8.270 nan 0.000 0.419 11 C N 0.127 119.400 119.300 -0.045 0.000 3.320 11 C HA 0.630 5.088 4.460 -0.002 0.000 0.335 11 C C -2.851 172.119 174.990 -0.034 0.000 1.430 11 C CA -2.086 56.911 59.018 -0.034 0.000 1.271 11 C CB 0.270 27.989 27.740 -0.034 0.000 1.609 11 C HN 0.600 nan 8.230 nan 0.000 0.457 12 P HA 0.268 nan 4.420 nan 0.000 0.265 12 P C -0.370 176.905 177.300 -0.042 0.000 1.222 12 P CA 0.535 63.617 63.100 -0.030 0.000 0.767 12 P CB 0.167 31.853 31.700 -0.023 0.000 0.801 13 R N 1.716 122.188 120.500 -0.047 0.000 2.537 13 R HA 0.139 4.477 4.340 -0.002 0.000 0.280 13 R C 1.346 177.605 176.300 -0.068 0.000 1.058 13 R CA 0.436 56.496 56.100 -0.066 0.000 1.057 13 R CB 0.157 30.419 30.300 -0.065 0.000 0.973 13 R HN 0.511 nan 8.270 nan 0.000 0.438 14 T N -0.405 114.093 114.554 -0.093 0.000 3.001 14 T HA 0.232 4.581 4.350 -0.002 0.000 0.251 14 T C 0.543 175.162 174.700 -0.136 0.000 1.040 14 T CA -0.097 61.947 62.100 -0.092 0.000 0.985 14 T CB 0.320 69.138 68.868 -0.084 0.000 1.011 14 T HN 0.268 nan 8.240 nan 0.000 0.509 15 L N 2.636 123.745 121.223 -0.190 0.000 2.365 15 L HA 0.605 4.944 4.340 -0.002 0.000 0.273 15 L C 0.072 176.840 176.870 -0.170 0.000 1.000 15 L CA -1.083 53.601 54.840 -0.261 0.000 0.819 15 L CB 2.309 44.059 42.059 -0.515 0.000 1.284 15 L HN 0.183 nan 8.230 nan 0.000 0.418 16 T N -0.849 113.634 114.554 -0.119 0.000 2.927 16 T HA 0.563 4.912 4.350 -0.002 0.000 0.281 16 T C 0.268 174.937 174.700 -0.051 0.000 0.998 16 T CA -0.945 61.114 62.100 -0.068 0.000 1.019 16 T CB 1.495 70.340 68.868 -0.038 0.000 1.061 16 T HN 0.459 nan 8.240 nan 0.000 0.518 17 R N 0.030 120.510 120.500 -0.034 0.000 2.738 17 R HA 0.327 4.666 4.340 -0.002 0.000 0.275 17 R C 1.632 177.918 176.300 -0.023 0.000 1.121 17 R CA -0.581 55.511 56.100 -0.014 0.000 1.207 17 R CB 0.364 30.653 30.300 -0.019 0.000 1.141 17 R HN 0.846 nan 8.270 nan 0.000 0.571 18 R N -0.810 119.674 120.500 -0.028 0.000 2.362 18 R HA 0.133 4.472 4.340 -0.002 0.000 0.227 18 R C -0.128 176.052 176.300 -0.200 0.000 0.905 18 R CA -0.080 55.983 56.100 -0.061 0.000 1.067 18 R CB 0.196 30.504 30.300 0.012 0.000 1.078 18 R HN 0.319 nan 8.270 nan 0.000 0.516 19 V N -1.872 117.867 119.914 -0.291 0.000 2.876 19 V HA 0.649 4.768 4.120 -0.002 0.000 0.312 19 V C -2.671 173.321 176.094 -0.170 0.000 1.085 19 V CA -2.953 59.136 62.300 -0.352 0.000 0.945 19 V CB 1.928 33.278 31.823 -0.790 0.000 1.017 19 V HN -0.048 nan 8.190 nan 0.000 0.428 20 P HA 0.280 nan 4.420 nan 0.000 0.272 20 P C -0.205 177.092 177.300 -0.005 0.000 1.240 20 P CA -0.057 63.020 63.100 -0.038 0.000 0.791 20 P CB 0.822 32.508 31.700 -0.022 0.000 0.978 21 D N -0.091 120.309 120.400 0.000 0.000 2.378 21 D HA -0.085 4.554 4.640 -0.002 0.000 0.222 21 D C 1.583 177.896 176.300 0.023 0.000 0.980 21 D CA 1.313 55.323 54.000 0.016 0.000 0.907 21 D CB -0.423 40.379 40.800 0.003 0.000 0.899 21 D HN 0.513 nan 8.370 nan 0.000 0.527 22 T N -2.250 112.313 114.554 0.016 0.000 3.085 22 T HA -0.126 4.222 4.350 -0.002 0.000 0.263 22 T C 1.021 175.719 174.700 -0.004 0.000 1.127 22 T CA -0.381 61.718 62.100 -0.002 0.000 1.103 22 T CB -0.602 68.259 68.868 -0.012 0.000 0.921 22 T HN 0.093 nan 8.240 nan 0.000 0.510 23 Y N 3.298 123.543 120.300 -0.092 0.000 2.904 23 Y HA 0.225 4.774 4.550 -0.002 0.000 0.336 23 Y C -0.336 175.500 175.900 -0.107 0.000 1.263 23 Y CA 0.240 58.269 58.100 -0.117 0.000 1.547 23 Y CB 0.127 38.486 38.460 -0.168 0.000 1.272 23 Y HN 0.025 nan 8.280 nan 0.000 0.596 24 T N 9.269 123.248 114.554 -0.958 0.000 2.809 24 T HA 0.310 4.658 4.350 -0.002 0.000 0.284 24 T C -2.682 171.307 174.700 -1.185 0.000 0.992 24 T CA -1.389 60.220 62.100 -0.818 0.000 0.957 24 T CB 1.303 69.925 68.868 -0.409 0.000 0.942 24 T HN 0.465 nan 8.240 nan 0.000 0.439 25 P HA 0.150 nan 4.420 nan 0.000 0.267 25 P C -1.829 175.146 177.300 -0.542 0.000 1.200 25 P CA -1.127 61.536 63.100 -0.727 0.000 0.772 25 P CB 0.435 31.676 31.700 -0.766 0.000 0.855 26 P HA 0.023 nan 4.420 nan 0.000 0.229 26 P C -0.102 177.043 177.300 -0.259 0.000 1.160 26 P CA 1.062 63.936 63.100 -0.377 0.000 0.777 26 P CB 0.008 31.494 31.700 -0.358 0.000 0.814 27 F N -2.903 116.969 119.950 -0.130 0.000 2.686 27 F HA 0.737 5.262 4.527 -0.002 0.000 0.311 27 F C -3.298 172.466 175.800 -0.059 0.000 1.128 27 F CA -3.587 54.351 58.000 -0.102 0.000 0.946 27 F CB -0.331 38.587 39.000 -0.137 0.000 1.336 27 F HN -0.429 nan 8.300 nan 0.000 0.457 28 P HA 0.414 nan 4.420 nan 0.000 0.280 28 P C -0.857 176.122 177.300 -0.536 0.000 1.244 28 P CA -0.114 62.810 63.100 -0.295 0.000 0.784 28 P CB 0.870 32.336 31.700 -0.390 0.000 0.913 29 M N 1.732 120.824 119.600 -0.847 0.000 2.593 29 M HA 0.470 4.948 4.480 -0.002 0.000 0.290 29 M C -1.116 174.678 176.300 -0.842 0.000 1.244 29 M CA -0.357 54.441 55.300 -0.836 0.000 0.857 29 M CB 2.309 34.365 32.600 -0.907 0.000 1.738 29 M HN 0.402 nan 8.290 nan 0.000 0.461 30 W N 1.381 122.636 121.300 -0.075 0.000 2.864 30 W HA 0.731 5.390 4.660 -0.002 0.000 0.343 30 W C -0.564 175.979 176.519 0.041 0.000 1.109 30 W CA -0.856 56.480 57.345 -0.015 0.000 1.192 30 W CB 1.717 31.162 29.460 -0.026 0.000 1.426 30 W HN 0.535 nan 8.180 nan 0.000 0.529 31 V N -0.486 119.590 119.914 0.270 0.000 3.046 31 V HA 0.945 5.063 4.120 -0.002 0.000 0.316 31 V C 0.069 176.310 176.094 0.246 0.000 1.104 31 V CA -0.846 61.597 62.300 0.238 0.000 1.006 31 V CB 1.146 33.019 31.823 0.084 0.000 1.058 31 V HN 0.611 nan 8.190 nan 0.000 0.440 32 G N 2.104 111.083 108.800 0.298 0.000 2.406 32 G HA2 0.523 4.482 3.960 -0.002 0.000 0.251 32 G HA3 0.523 4.482 3.960 -0.002 0.000 0.251 32 G C -0.239 174.725 174.900 0.107 0.000 1.271 32 G CA -0.584 44.620 45.100 0.173 0.000 0.859 32 G HN 0.714 nan 8.290 nan 0.000 0.540 33 R N 0.230 120.768 120.500 0.063 0.000 2.664 33 R HA 0.775 5.114 4.340 -0.002 0.000 0.286 33 R C -0.425 175.914 176.300 0.066 0.000 0.967 33 R CA -0.602 55.534 56.100 0.060 0.000 0.933 33 R CB 1.967 32.293 30.300 0.044 0.000 1.146 33 R HN 0.742 nan 8.270 nan 0.000 0.468 34 A N 1.683 124.560 122.820 0.096 0.000 2.566 34 A HA 0.386 4.705 4.320 -0.002 0.000 0.297 34 A C -1.080 176.572 177.584 0.113 0.000 1.059 34 A CA -0.938 51.154 52.037 0.092 0.000 0.691 34 A CB 1.270 20.342 19.000 0.119 0.000 1.282 34 A HN 0.712 nan 8.150 nan 0.000 0.401 35 D N 0.533 120.921 120.400 -0.021 0.000 2.447 35 D HA 0.284 4.923 4.640 -0.002 0.000 0.265 35 D C 0.612 176.640 176.300 -0.454 0.000 1.250 35 D CA 0.270 54.120 54.000 -0.250 0.000 1.046 35 D CB 0.231 40.924 40.800 -0.178 0.000 1.095 35 D HN 0.472 nan 8.370 nan 0.000 0.555 36 D N -1.307 118.660 120.400 -0.722 0.000 2.384 36 D HA -0.087 4.551 4.640 -0.002 0.000 0.222 36 D C 1.686 177.903 176.300 -0.139 0.000 0.976 36 D CA 1.069 54.785 54.000 -0.473 0.000 0.915 36 D CB -0.613 39.989 40.800 -0.329 0.000 0.896 36 D HN 0.416 nan 8.370 nan 0.000 0.523 37 A N 0.092 122.848 122.820 -0.107 0.000 1.972 37 A HA -0.013 4.306 4.320 -0.002 0.000 0.219 37 A C 1.299 178.893 177.584 0.017 0.000 1.169 37 A CA 0.365 52.384 52.037 -0.031 0.000 0.635 37 A CB -0.614 18.370 19.000 -0.026 0.000 0.810 37 A HN 0.330 nan 8.150 nan 0.000 0.446 38 L N 0.715 121.958 121.223 0.033 0.000 2.385 38 L HA 0.181 4.520 4.340 -0.002 0.000 0.285 38 L C 0.976 177.931 176.870 0.141 0.000 1.125 38 L CA 0.237 55.138 54.840 0.103 0.000 0.890 38 L CB 0.438 42.579 42.059 0.137 0.000 1.251 38 L HN 0.400 nan 8.230 nan 0.000 0.445 39 Q N 2.222 122.100 119.800 0.131 0.000 2.304 39 Q HA 0.156 4.495 4.340 -0.002 0.000 0.204 39 Q C 0.060 176.162 176.000 0.171 0.000 0.936 39 Q CA 0.479 56.364 55.803 0.136 0.000 0.878 39 Q CB 0.656 29.452 28.738 0.097 0.000 0.983 39 Q HN 0.666 nan 8.270 nan 0.000 0.516 40 Q N 0.676 120.583 119.800 0.178 0.000 2.281 40 Q HA 0.353 4.692 4.340 -0.002 0.000 0.263 40 Q C -1.419 174.699 176.000 0.198 0.000 0.989 40 Q CA -0.528 55.399 55.803 0.206 0.000 0.852 40 Q CB 2.240 31.072 28.738 0.156 0.000 1.337 40 Q HN 0.098 nan 8.270 nan 0.000 0.418 41 V N 0.326 120.375 119.914 0.225 0.000 2.973 41 V HA 0.814 4.933 4.120 -0.002 0.000 0.314 41 V C -0.486 175.708 176.094 0.167 0.000 1.066 41 V CA -0.536 61.871 62.300 0.178 0.000 1.021 41 V CB 1.749 33.635 31.823 0.105 0.000 1.076 41 V HN 0.487 nan 8.190 nan 0.000 0.462 42 V N 3.324 123.353 119.914 0.190 0.000 2.444 42 V HA 0.491 4.610 4.120 -0.002 0.000 0.294 42 V C -0.140 176.066 176.094 0.186 0.000 1.022 42 V CA -0.341 62.041 62.300 0.136 0.000 0.850 42 V CB 1.350 33.175 31.823 0.002 0.000 0.992 42 V HN 0.926 nan 8.190 nan 0.000 0.426 43 M N 4.335 123.982 119.600 0.079 0.000 2.047 43 M HA 0.563 5.042 4.480 -0.002 0.000 0.342 43 M C 0.464 176.733 176.300 -0.052 0.000 1.058 43 M CA -0.070 55.180 55.300 -0.083 0.000 0.991 43 M CB 1.497 34.135 32.600 0.063 0.000 1.474 43 M HN 0.725 nan 8.290 nan 0.000 0.419 44 G N 3.181 111.924 108.800 -0.096 0.000 2.468 44 G HA2 0.554 4.513 3.960 -0.002 0.000 0.315 44 G HA3 0.554 4.513 3.960 -0.002 0.000 0.315 44 G C -1.536 173.346 174.900 -0.031 0.000 1.203 44 G CA -0.257 44.867 45.100 0.041 0.000 0.962 44 G HN 0.564 nan 8.290 nan 0.000 0.476 45 Y N 2.278 122.665 120.300 0.145 0.000 2.367 45 Y HA 0.464 5.013 4.550 -0.002 0.000 0.342 45 Y C -0.184 175.852 175.900 0.226 0.000 0.979 45 Y CA -0.806 57.430 58.100 0.228 0.000 1.161 45 Y CB 1.779 40.443 38.460 0.341 0.000 1.155 45 Y HN 0.223 nan 8.280 nan 0.000 0.503 46 L N 3.692 125.076 121.223 0.268 0.000 2.319 46 L HA 0.702 5.040 4.340 -0.002 0.000 0.281 46 L C 0.414 177.248 176.870 -0.060 0.000 1.005 46 L CA -0.579 54.334 54.840 0.121 0.000 0.828 46 L CB 1.587 43.740 42.059 0.158 0.000 1.227 46 L HN 0.716 nan 8.230 nan 0.000 0.415 47 G N 2.254 110.708 108.800 -0.578 0.000 2.448 47 G HA2 0.692 4.650 3.960 -0.002 0.000 0.324 47 G HA3 0.692 4.650 3.960 -0.002 0.000 0.324 47 G C -1.403 173.235 174.900 -0.437 0.000 1.203 47 G CA -0.520 43.995 45.100 -0.975 0.000 0.954 47 G HN 0.275 nan 8.290 nan 0.000 0.480 48 V N 1.081 120.916 119.914 -0.131 0.000 2.487 48 V HA 0.505 4.624 4.120 -0.002 0.000 0.298 48 V C -0.148 176.001 176.094 0.091 0.000 1.028 48 V CA -0.734 61.529 62.300 -0.062 0.000 0.860 48 V CB 1.386 33.239 31.823 0.049 0.000 0.991 48 V HN 0.814 nan 8.190 nan 0.000 0.427 49 Q N 4.070 123.912 119.800 0.070 0.000 2.337 49 Q HA 0.787 5.126 4.340 -0.002 0.000 0.266 49 Q C -1.684 174.504 176.000 0.313 0.000 1.023 49 Q CA -0.616 55.311 55.803 0.208 0.000 0.829 49 Q CB 2.226 31.094 28.738 0.216 0.000 1.306 49 Q HN 0.762 nan 8.270 nan 0.000 0.449 50 F N 0.279 120.311 119.950 0.136 0.000 2.654 50 F HA 0.521 5.047 4.527 -0.002 0.000 0.308 50 F C -0.301 175.520 175.800 0.035 0.000 1.108 50 F CA -1.051 57.005 58.000 0.093 0.000 0.957 50 F CB 1.325 40.334 39.000 0.015 0.000 1.309 50 F HN 0.551 nan 8.300 nan 0.000 0.446 51 R N -0.063 120.408 120.500 -0.049 0.000 2.142 51 R HA 0.215 4.554 4.340 -0.002 0.000 0.204 51 R C -0.598 175.608 176.300 -0.155 0.000 1.059 51 R CA 0.462 56.314 56.100 -0.413 0.000 1.055 51 R CB 0.134 30.019 30.300 -0.691 0.000 0.976 51 R HN 0.775 nan 8.270 nan 0.000 0.483 52 D N 0.546 120.976 120.400 0.049 0.000 2.277 52 D HA 0.049 4.688 4.640 -0.002 0.000 0.250 52 D C 0.442 176.856 176.300 0.191 0.000 1.032 52 D CA -0.359 53.686 54.000 0.074 0.000 0.947 52 D CB 1.461 42.285 40.800 0.040 0.000 1.159 52 D HN 0.010 nan 8.370 nan 0.000 0.460 53 E N 0.666 120.938 120.200 0.120 0.000 2.118 53 E HA -0.181 4.168 4.350 -0.002 0.000 0.195 53 E C 0.967 177.610 176.600 0.071 0.000 0.992 53 E CA 1.146 57.619 56.400 0.122 0.000 0.804 53 E CB 0.014 29.758 29.700 0.072 0.000 0.741 53 E HN 0.560 nan 8.360 nan 0.000 0.458 54 D N -0.857 119.567 120.400 0.041 0.000 2.363 54 D HA -0.102 4.537 4.640 -0.002 0.000 0.226 54 D C 1.425 177.708 176.300 -0.029 0.000 1.020 54 D CA 0.446 54.447 54.000 0.003 0.000 0.892 54 D CB -0.184 40.617 40.800 0.002 0.000 0.900 54 D HN 0.111 nan 8.370 nan 0.000 0.531 55 Q N -0.535 119.249 119.800 -0.025 0.000 2.408 55 Q HA 0.127 4.466 4.340 -0.002 0.000 0.205 55 Q C 1.881 177.616 176.000 -0.441 0.000 0.919 55 Q CA -0.198 55.527 55.803 -0.129 0.000 0.932 55 Q CB 0.236 28.985 28.738 0.017 0.000 1.058 55 Q HN 0.268 nan 8.270 nan 0.000 0.517 56 R N 1.127 121.368 120.500 -0.432 0.000 2.080 56 R HA -0.134 4.205 4.340 -0.002 0.000 0.236 56 R C -0.828 175.254 176.300 -0.364 0.000 1.137 56 R CA 1.542 57.292 56.100 -0.584 0.000 0.943 56 R CB -0.751 29.434 30.300 -0.191 0.000 0.846 56 R HN 0.130 nan 8.270 nan 0.000 0.431 57 P HA -0.142 nan 4.420 nan 0.000 0.215 57 P C 0.826 178.052 177.300 -0.122 0.000 1.157 57 P CA 2.090 65.114 63.100 -0.127 0.000 0.874 57 P CB -0.104 31.548 31.700 -0.081 0.000 0.790 58 A N -0.339 122.400 122.820 -0.135 0.000 1.933 58 A HA -0.085 4.234 4.320 -0.002 0.000 0.218 58 A C 2.302 179.829 177.584 -0.095 0.000 1.175 58 A CA 2.017 54.002 52.037 -0.086 0.000 0.628 58 A CB -1.546 17.412 19.000 -0.070 0.000 0.814 58 A HN 0.199 nan 8.150 nan 0.000 0.444 59 A N -0.289 122.377 122.820 -0.256 0.000 1.873 59 A HA 0.006 4.325 4.320 -0.002 0.000 0.215 59 A C 2.163 179.688 177.584 -0.098 0.000 1.186 59 A CA 1.385 53.270 52.037 -0.254 0.000 0.616 59 A CB -0.586 17.984 19.000 -0.717 0.000 0.823 59 A HN 0.449 nan 8.150 nan 0.000 0.442 60 L N -1.056 120.087 121.223 -0.133 0.000 2.083 60 L HA -0.224 4.115 4.340 -0.002 0.000 0.209 60 L C 2.878 179.743 176.870 -0.008 0.000 1.083 60 L CA 1.690 56.500 54.840 -0.051 0.000 0.752 60 L CB -0.338 41.679 42.059 -0.070 0.000 0.899 60 L HN 0.454 nan 8.230 nan 0.000 0.433 61 Q N -0.021 119.776 119.800 -0.004 0.000 2.119 61 Q HA -0.130 4.209 4.340 -0.002 0.000 0.201 61 Q C 2.168 178.224 176.000 0.093 0.000 0.972 61 Q CA 1.851 57.672 55.803 0.030 0.000 0.847 61 Q CB -0.210 28.543 28.738 0.026 0.000 0.903 61 Q HN 0.432 nan 8.270 nan 0.000 0.433 62 A N 0.356 123.271 122.820 0.159 0.000 1.908 62 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 62 A C 2.164 179.881 177.584 0.222 0.000 1.181 62 A CA 1.760 53.996 52.037 0.332 0.000 0.627 62 A CB -0.725 18.574 19.000 0.498 0.000 0.818 62 A HN 0.573 nan 8.150 nan 0.000 0.445 63 M N -0.886 118.792 119.600 0.130 0.000 2.108 63 M HA -0.185 4.294 4.480 -0.002 0.000 0.261 63 M C 2.268 178.538 176.300 -0.051 0.000 1.066 63 M CA 1.655 56.981 55.300 0.044 0.000 1.107 63 M CB -0.202 32.430 32.600 0.053 0.000 1.356 63 M HN 0.385 nan 8.290 nan 0.000 0.406 64 R N 0.073 120.555 120.500 -0.029 0.000 2.148 64 R HA -0.128 4.211 4.340 -0.002 0.000 0.227 64 R C 1.536 177.769 176.300 -0.111 0.000 1.103 64 R CA 1.399 57.460 56.100 -0.066 0.000 0.983 64 R CB -0.325 29.956 30.300 -0.031 0.000 0.874 64 R HN 0.498 nan 8.270 nan 0.000 0.451 65 D N 0.730 121.078 120.400 -0.086 0.000 2.117 65 D HA -0.108 4.531 4.640 -0.002 0.000 0.198 65 D C 1.927 177.995 176.300 -0.387 0.000 0.982 65 D CA 0.985 54.888 54.000 -0.162 0.000 0.828 65 D CB -0.157 40.636 40.800 -0.012 0.000 0.967 65 D HN 0.185 nan 8.370 nan 0.000 0.464 66 I N 0.736 121.032 120.570 -0.455 0.000 2.163 66 I HA -0.242 3.927 4.170 -0.002 0.000 0.243 66 I C 2.399 178.029 176.117 -0.812 0.000 1.085 66 I CA 0.741 61.684 61.300 -0.595 0.000 1.347 66 I CB -0.099 37.644 38.000 -0.428 0.000 1.044 66 I HN -0.117 nan 8.210 nan 0.000 0.408 67 V N 0.819 120.321 119.914 -0.687 0.000 2.427 67 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 67 V C 2.638 178.439 176.094 -0.489 0.000 1.051 67 V CA 1.801 63.628 62.300 -0.787 0.000 1.048 67 V CB -0.974 30.611 31.823 -0.397 0.000 0.666 67 V HN 0.492 nan 8.190 nan 0.000 0.456 68 A N 0.762 123.403 122.820 -0.298 0.000 1.933 68 A HA -0.069 4.249 4.320 -0.002 0.000 0.218 68 A C 2.400 179.933 177.584 -0.085 0.000 1.175 68 A CA 1.714 53.663 52.037 -0.147 0.000 0.628 68 A CB -1.165 17.770 19.000 -0.109 0.000 0.814 68 A HN 0.531 nan 8.150 nan 0.000 0.444 69 G N -1.502 107.219 108.800 -0.131 0.000 2.501 69 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.220 69 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.220 69 G C 1.108 176.314 174.900 0.511 0.000 1.114 69 G CA 0.868 46.027 45.100 0.097 0.000 0.757 69 G HN 0.397 nan 8.290 nan 0.000 0.559 70 F N 1.183 121.189 119.950 0.093 0.000 2.407 70 F HA 0.108 4.633 4.527 -0.002 0.000 0.299 70 F C 1.812 177.583 175.800 -0.048 0.000 1.097 70 F CA -0.025 57.913 58.000 -0.104 0.000 1.422 70 F CB -0.241 38.525 39.000 -0.390 0.000 1.067 70 F HN 0.102 nan 8.300 nan 0.000 0.539 71 D N 0.232 120.741 120.400 0.182 0.000 2.347 71 D HA 0.007 4.646 4.640 -0.002 0.000 0.215 71 D C 1.026 177.404 176.300 0.131 0.000 0.976 71 D CA 0.382 54.448 54.000 0.111 0.000 0.884 71 D CB -0.046 40.794 40.800 0.066 0.000 0.915 71 D HN 0.124 nan 8.370 nan 0.000 0.526 72 L N 1.144 122.495 121.223 0.213 0.000 2.473 72 L HA 0.159 4.498 4.340 -0.002 0.000 0.268 72 L C -1.818 175.196 176.870 0.240 0.000 1.215 72 L CA -1.640 53.331 54.840 0.219 0.000 0.823 72 L CB -0.354 41.859 42.059 0.257 0.000 1.099 72 L HN -0.230 nan 8.230 nan 0.000 0.483 73 P HA -0.044 nan 4.420 nan 0.000 0.266 73 P C -0.408 177.061 177.300 0.281 0.000 1.193 73 P CA 0.334 63.539 63.100 0.175 0.000 0.770 73 P CB 0.260 32.037 31.700 0.128 0.000 0.836 74 D N -0.663 119.864 120.400 0.212 0.000 3.076 74 D HA -0.125 4.514 4.640 -0.002 0.000 0.218 74 D C 0.822 177.275 176.300 0.255 0.000 1.156 74 D CA 1.487 55.645 54.000 0.262 0.000 0.921 74 D CB -1.535 39.453 40.800 0.313 0.000 1.113 74 D HN 0.599 nan 8.370 nan 0.000 0.418 75 G N 0.874 109.691 108.800 0.028 0.000 2.699 75 G HA2 0.361 4.320 3.960 -0.002 0.000 0.246 75 G HA3 0.361 4.320 3.960 -0.002 0.000 0.246 75 G C -2.144 172.283 174.900 -0.789 0.000 1.219 75 G CA -0.633 44.198 45.100 -0.450 0.000 0.866 75 G HN 0.008 nan 8.290 nan 0.000 0.572 76 P HA 0.165 nan 4.420 nan 0.000 0.271 76 P C 0.593 177.325 177.300 -0.948 0.000 1.216 76 P CA 0.277 62.140 63.100 -2.062 0.000 0.776 76 P CB 1.378 31.531 31.700 -2.578 0.000 0.881 77 A N 2.506 124.950 122.820 -0.626 0.000 2.019 77 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 77 A C 0.956 178.442 177.584 -0.164 0.000 1.164 77 A CA 1.627 53.493 52.037 -0.286 0.000 0.644 77 A CB -0.970 17.929 19.000 -0.169 0.000 0.805 77 A HN 0.792 nan 8.150 nan 0.000 0.449 78 H N -2.192 116.686 119.070 -0.320 0.000 3.016 78 H HA 0.578 5.133 4.556 -0.002 0.000 0.362 78 H C -0.988 174.261 175.328 -0.132 0.000 1.233 78 H CA -0.492 55.439 56.048 -0.196 0.000 1.124 78 H CB 1.203 30.866 29.762 -0.165 0.000 1.850 78 H HN 0.498 nan 8.280 nan 0.000 0.549 79 H N 0.520 119.022 119.070 -0.946 0.000 3.042 79 H HA 0.572 5.127 4.556 -0.002 0.000 0.346 79 H C -1.866 173.182 175.328 -0.467 0.000 1.294 79 H CA -0.804 54.913 56.048 -0.551 0.000 1.141 79 H CB 1.555 31.162 29.762 -0.260 0.000 1.872 79 H HN 0.744 nan 8.280 nan 0.000 0.541 80 D N 1.091 121.457 120.400 -0.055 0.000 2.602 80 D HA 0.492 5.131 4.640 -0.002 0.000 0.236 80 D C -1.424 175.014 176.300 0.231 0.000 1.209 80 D CA -1.018 53.017 54.000 0.057 0.000 0.831 80 D CB 1.881 42.744 40.800 0.106 0.000 1.478 80 D HN 0.654 nan 8.370 nan 0.000 0.438 81 L N 0.133 121.488 121.223 0.220 0.000 2.341 81 L HA 0.833 5.172 4.340 -0.002 0.000 0.278 81 L C -0.038 176.972 176.870 0.234 0.000 1.005 81 L CA -0.777 54.196 54.840 0.223 0.000 0.818 81 L CB 1.859 44.019 42.059 0.167 0.000 1.259 81 L HN 0.740 nan 8.230 nan 0.000 0.418 82 T N -2.773 111.935 114.554 0.255 0.000 2.887 82 T HA 0.515 4.864 4.350 -0.002 0.000 0.292 82 T C -1.115 173.776 174.700 0.318 0.000 1.087 82 T CA -0.722 61.530 62.100 0.253 0.000 1.009 82 T CB 2.184 71.145 68.868 0.154 0.000 1.203 82 T HN 0.729 nan 8.240 nan 0.000 0.518 83 H N 1.010 120.227 119.070 0.245 0.000 2.717 83 H HA 0.492 5.047 4.556 -0.002 0.000 0.366 83 H C -1.390 174.140 175.328 0.336 0.000 1.132 83 H CA -0.512 55.699 56.048 0.271 0.000 1.180 83 H CB 1.923 31.838 29.762 0.255 0.000 1.678 83 H HN 1.057 nan 8.280 nan 0.000 0.537 84 H N 3.892 122.670 119.070 -0.487 0.000 3.046 84 H HA 0.324 4.879 4.556 -0.002 0.000 0.361 84 H C -1.469 173.609 175.328 -0.417 0.000 1.235 84 H CA -0.893 54.941 56.048 -0.356 0.000 1.146 84 H CB 1.231 30.948 29.762 -0.076 0.000 1.859 84 H HN 0.476 nan 8.280 nan 0.000 0.548 85 I N 3.196 123.642 120.570 -0.206 0.000 2.321 85 I HA 0.095 4.263 4.170 -0.002 0.000 0.291 85 I C 0.001 176.140 176.117 0.037 0.000 0.998 85 I CA -0.581 60.636 61.300 -0.140 0.000 1.227 85 I CB 1.133 39.119 38.000 -0.023 0.000 1.368 85 I HN 0.582 nan 8.210 nan 0.000 0.466 86 D N 4.576 124.997 120.400 0.035 0.000 2.447 86 D HA -0.008 4.630 4.640 -0.002 0.000 0.265 86 D C 0.783 177.133 176.300 0.084 0.000 1.250 86 D CA -0.526 53.564 54.000 0.150 0.000 1.046 86 D CB 0.303 41.216 40.800 0.188 0.000 1.095 86 D HN 0.544 nan 8.370 nan 0.000 0.555 87 N N -0.953 117.784 118.700 0.063 0.000 2.461 87 N HA -0.128 4.611 4.740 -0.002 0.000 0.188 87 N C 0.537 176.038 175.510 -0.014 0.000 1.134 87 N CA 0.516 53.578 53.050 0.021 0.000 0.878 87 N CB -0.103 38.387 38.487 0.005 0.000 0.972 87 N HN 0.298 nan 8.380 nan 0.000 0.456 88 Q N -0.585 119.197 119.800 -0.031 0.000 2.282 88 Q HA 0.253 4.592 4.340 -0.002 0.000 0.206 88 Q C 0.837 176.846 176.000 0.014 0.000 0.878 88 Q CA 0.500 56.257 55.803 -0.077 0.000 0.944 88 Q CB 0.235 28.740 28.738 -0.387 0.000 1.100 88 Q HN 0.576 nan 8.270 nan 0.000 0.509 89 G N 0.406 109.212 108.800 0.010 0.000 2.176 89 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.253 89 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.253 89 G C -0.283 174.550 174.900 -0.112 0.000 0.979 89 G CA -0.136 44.932 45.100 -0.054 0.000 0.641 89 G HN 0.292 nan 8.290 nan 0.000 0.530 90 Y N 1.872 122.084 120.300 -0.147 0.000 2.319 90 Y HA 0.464 5.013 4.550 -0.002 0.000 0.328 90 Y C 1.096 176.817 175.900 -0.297 0.000 1.133 90 Y CA -0.350 57.648 58.100 -0.170 0.000 1.265 90 Y CB 0.667 39.119 38.460 -0.013 0.000 1.218 90 Y HN 0.233 nan 8.280 nan 0.000 0.508 91 E N 3.438 123.385 120.200 -0.422 0.000 2.283 91 E HA 0.214 4.563 4.350 -0.002 0.000 0.278 91 E C -0.829 175.464 176.600 -0.513 0.000 1.027 91 E CA -0.536 55.478 56.400 -0.644 0.000 0.843 91 E CB 0.709 29.757 29.700 -1.087 0.000 1.062 91 E HN 0.574 nan 8.360 nan 0.000 0.401 92 N N 3.426 121.858 118.700 -0.447 0.000 2.448 92 N HA 0.261 5.000 4.740 -0.002 0.000 0.279 92 N C -0.946 174.564 175.510 0.000 0.000 1.025 92 N CA -0.389 52.554 53.050 -0.178 0.000 0.898 92 N CB 1.630 39.931 38.487 -0.309 0.000 1.303 92 N HN 0.235 nan 8.380 nan 0.000 0.495 93 L N 3.385 124.726 121.223 0.196 0.000 2.276 93 L HA 0.591 4.930 4.340 -0.002 0.000 0.286 93 L C -0.029 176.969 176.870 0.213 0.000 1.061 93 L CA -0.438 54.548 54.840 0.243 0.000 0.807 93 L CB 0.873 43.087 42.059 0.257 0.000 1.177 93 L HN 0.331 nan 8.230 nan 0.000 0.429 94 I N 3.544 124.275 120.570 0.268 0.000 2.466 94 I HA 0.355 4.524 4.170 -0.002 0.000 0.289 94 I C -0.555 175.725 176.117 0.271 0.000 1.026 94 I CA -0.814 60.662 61.300 0.292 0.000 1.078 94 I CB 2.374 40.656 38.000 0.471 0.000 1.249 94 I HN 0.208 nan 8.210 nan 0.000 0.429 95 V N 6.774 126.816 119.914 0.214 0.000 2.370 95 V HA 0.314 4.432 4.120 -0.002 0.000 0.279 95 V C -0.072 176.126 176.094 0.174 0.000 1.029 95 V CA -0.725 61.695 62.300 0.199 0.000 0.870 95 V CB 1.864 33.763 31.823 0.126 0.000 0.984 95 V HN 0.493 nan 8.190 nan 0.000 0.451 96 V N 5.202 125.170 119.914 0.091 0.000 2.398 96 V HA 0.895 5.014 4.120 -0.002 0.000 0.286 96 V C 0.484 176.401 176.094 -0.296 0.000 1.026 96 V CA 0.184 62.331 62.300 -0.255 0.000 0.868 96 V CB 1.280 32.800 31.823 -0.505 0.000 0.982 96 V HN 0.963 nan 8.190 nan 0.000 0.443 97 G N 5.267 113.792 108.800 -0.458 0.000 2.416 97 G HA2 0.628 4.587 3.960 -0.002 0.000 0.329 97 G HA3 0.628 4.587 3.960 -0.002 0.000 0.329 97 G C -1.839 172.572 174.900 -0.815 0.000 1.173 97 G CA -0.484 44.142 45.100 -0.791 0.000 0.929 97 G HN 0.668 nan 8.290 nan 0.000 0.475 98 Y N 0.472 120.401 120.300 -0.617 0.000 2.341 98 Y HA 0.460 5.009 4.550 -0.002 0.000 0.338 98 Y C -0.054 175.582 175.900 -0.439 0.000 0.965 98 Y CA -0.848 57.070 58.100 -0.304 0.000 1.108 98 Y CB 1.638 39.999 38.460 -0.164 0.000 1.180 98 Y HN 0.425 nan 8.280 nan 0.000 0.458 99 W N 3.044 124.304 121.300 -0.067 0.000 2.639 99 W HA 0.336 4.994 4.660 -0.002 0.000 0.347 99 W C 0.488 176.998 176.519 -0.014 0.000 1.067 99 W CA -0.884 56.409 57.345 -0.087 0.000 1.218 99 W CB 2.004 31.390 29.460 -0.123 0.000 1.393 99 W HN 0.569 nan 8.180 nan 0.000 0.557 100 K N 0.123 120.642 120.400 0.199 0.000 2.361 100 K HA -0.043 4.276 4.320 -0.002 0.000 0.196 100 K C -0.177 176.509 176.600 0.144 0.000 1.039 100 K CA 0.714 57.082 56.287 0.135 0.000 1.001 100 K CB 0.289 32.834 32.500 0.076 0.000 0.795 100 K HN 0.423 nan 8.250 nan 0.000 0.495 101 D N -2.641 117.856 120.400 0.161 0.000 2.626 101 D HA 0.073 4.712 4.640 -0.002 0.000 0.278 101 D C 0.681 177.032 176.300 0.086 0.000 1.211 101 D CA -0.793 53.277 54.000 0.117 0.000 0.903 101 D CB 0.893 41.746 40.800 0.088 0.000 1.408 101 D HN -0.318 nan 8.370 nan 0.000 0.454 102 V N 0.266 120.209 119.914 0.047 0.000 2.379 102 V HA -0.161 3.958 4.120 -0.002 0.000 0.245 102 V C 2.370 178.451 176.094 -0.021 0.000 1.044 102 V CA 2.370 64.668 62.300 -0.004 0.000 1.036 102 V CB -0.891 30.932 31.823 -0.001 0.000 0.664 102 V HN 0.774 nan 8.190 nan 0.000 0.453 103 S N 1.018 116.722 115.700 0.006 0.000 2.402 103 S HA -0.184 4.284 4.470 -0.002 0.000 0.229 103 S C 2.159 176.795 174.600 0.060 0.000 1.021 103 S CA 1.511 59.725 58.200 0.022 0.000 0.974 103 S CB -0.641 62.567 63.200 0.014 0.000 0.800 103 S HN 0.714 nan 8.310 nan 0.000 0.484 104 S N 1.482 117.217 115.700 0.058 0.000 2.368 104 S HA -0.171 4.298 4.470 -0.002 0.000 0.225 104 S C 2.096 176.697 174.600 0.002 0.000 1.030 104 S CA 1.065 59.327 58.200 0.104 0.000 0.999 104 S CB -0.805 62.513 63.200 0.198 0.000 0.844 104 S HN 0.489 nan 8.310 nan 0.000 0.459 105 Q N 0.952 120.555 119.800 -0.328 0.000 2.119 105 Q HA -0.200 4.138 4.340 -0.002 0.000 0.201 105 Q C 2.023 177.837 176.000 -0.311 0.000 0.972 105 Q CA 2.051 57.340 55.803 -0.857 0.000 0.847 105 Q CB -0.525 27.394 28.738 -1.364 0.000 0.903 105 Q HN 0.893 nan 8.270 nan 0.000 0.433 106 H N 0.290 119.226 119.070 -0.223 0.000 2.326 106 H HA 0.013 4.568 4.556 -0.002 0.000 0.301 106 H C 2.125 177.414 175.328 -0.066 0.000 1.081 106 H CA 2.006 57.974 56.048 -0.133 0.000 1.334 106 H CB 0.187 29.890 29.762 -0.098 0.000 1.385 106 H HN 0.118 nan 8.280 nan 0.000 0.504 107 R N -0.931 119.615 120.500 0.078 0.000 2.091 107 R HA -0.208 4.131 4.340 -0.002 0.000 0.238 107 R C 2.177 178.492 176.300 0.025 0.000 1.136 107 R CA 1.633 57.766 56.100 0.055 0.000 0.959 107 R CB -0.635 29.735 30.300 0.116 0.000 0.856 107 R HN 0.483 nan 8.270 nan 0.000 0.437 108 W N 1.135 122.376 121.300 -0.098 0.000 2.379 108 W HA -0.115 4.543 4.660 -0.002 0.000 0.307 108 W C 2.300 178.750 176.519 -0.115 0.000 1.200 108 W CA 1.501 58.816 57.345 -0.050 0.000 1.297 108 W CB -0.302 29.196 29.460 0.062 0.000 1.140 108 W HN -0.108 nan 8.180 nan 0.000 0.507 109 S N -0.413 115.203 115.700 -0.140 0.000 2.370 109 S HA -0.231 4.238 4.470 -0.002 0.000 0.226 109 S C 1.756 176.118 174.600 -0.395 0.000 1.033 109 S CA 2.287 60.270 58.200 -0.361 0.000 1.011 109 S CB -0.925 62.103 63.200 -0.287 0.000 0.852 109 S HN 0.505 nan 8.310 nan 0.000 0.457 110 T N 0.478 114.813 114.554 -0.364 0.000 3.113 110 T HA 0.120 4.469 4.350 -0.002 0.000 0.256 110 T C 0.911 175.483 174.700 -0.214 0.000 1.131 110 T CA 0.355 62.273 62.100 -0.304 0.000 1.074 110 T CB -0.389 68.247 68.868 -0.386 0.000 0.944 110 T HN 0.369 nan 8.240 nan 0.000 0.516 111 S N 1.257 116.817 115.700 -0.232 0.000 2.573 111 S HA 0.114 4.583 4.470 -0.002 0.000 0.277 111 S C 1.305 175.803 174.600 -0.170 0.000 1.346 111 S CA -0.170 57.925 58.200 -0.176 0.000 1.034 111 S CB 0.773 63.864 63.200 -0.181 0.000 0.879 111 S HN 0.270 nan 8.310 nan 0.000 0.528 112 T N 3.463 117.954 114.554 -0.106 0.000 2.684 112 T HA -0.035 4.314 4.350 -0.002 0.000 0.267 112 T C -0.870 173.785 174.700 -0.075 0.000 1.036 112 T CA 1.825 63.881 62.100 -0.074 0.000 1.148 112 T CB -1.662 67.180 68.868 -0.044 0.000 0.863 112 T HN 0.611 nan 8.240 nan 0.000 0.436 113 P HA -0.009 nan 4.420 nan 0.000 0.216 113 P C 1.276 178.508 177.300 -0.112 0.000 1.150 113 P CA 0.809 63.862 63.100 -0.079 0.000 0.837 113 P CB -0.103 31.542 31.700 -0.091 0.000 0.786 114 I N -0.839 119.576 120.570 -0.258 0.000 2.429 114 I HA -0.014 4.154 4.170 -0.002 0.000 0.247 114 I C 2.241 178.279 176.117 -0.132 0.000 1.099 114 I CA 1.098 62.175 61.300 -0.373 0.000 1.422 114 I CB -1.924 35.528 38.000 -0.914 0.000 1.112 114 I HN -0.123 nan 8.210 nan 0.000 0.430 115 A N 1.227 123.965 122.820 -0.138 0.000 1.933 115 A HA -0.180 4.138 4.320 -0.002 0.000 0.218 115 A C 2.547 180.180 177.584 0.083 0.000 1.175 115 A CA 2.250 54.274 52.037 -0.022 0.000 0.628 115 A CB -0.759 18.195 19.000 -0.078 0.000 0.814 115 A HN 0.548 nan 8.150 nan 0.000 0.444 116 S N -1.876 113.853 115.700 0.049 0.000 2.355 116 S HA -0.235 4.234 4.470 -0.002 0.000 0.222 116 S C 1.810 176.456 174.600 0.077 0.000 1.031 116 S CA 1.289 59.516 58.200 0.045 0.000 0.993 116 S CB -0.967 62.243 63.200 0.016 0.000 0.859 116 S HN 0.743 nan 8.310 nan 0.000 0.453 117 W N 1.433 122.691 121.300 -0.069 0.000 2.321 117 W HA -0.127 4.531 4.660 -0.002 0.000 0.306 117 W C 2.335 178.800 176.519 -0.091 0.000 1.217 117 W CA 1.619 58.912 57.345 -0.087 0.000 1.257 117 W CB -0.317 29.092 29.460 -0.086 0.000 1.145 117 W HN 0.452 nan 8.180 nan 0.000 0.509 118 W N 1.018 122.422 121.300 0.174 0.000 2.407 118 W HA -0.121 4.537 4.660 -0.002 0.000 0.305 118 W C 1.583 178.026 176.519 -0.127 0.000 1.196 118 W CA 1.882 59.251 57.345 0.039 0.000 1.311 118 W CB -0.564 28.951 29.460 0.091 0.000 1.135 118 W HN -0.064 nan 8.180 nan 0.000 0.514 119 E N 0.693 120.905 120.200 0.020 0.000 2.418 119 E HA -0.096 4.253 4.350 -0.002 0.000 0.197 119 E C 1.196 177.692 176.600 -0.173 0.000 1.026 119 E CA 0.161 56.516 56.400 -0.076 0.000 0.862 119 E CB -0.034 29.683 29.700 0.028 0.000 0.799 119 E HN -0.099 nan 8.360 nan 0.000 0.518 120 S N 0.628 116.195 115.700 -0.221 0.000 2.554 120 S HA -0.125 4.343 4.470 -0.002 0.000 0.290 120 S C 0.991 175.436 174.600 -0.259 0.000 1.309 120 S CA -0.083 57.972 58.200 -0.242 0.000 1.047 120 S CB 0.761 63.765 63.200 -0.327 0.000 0.828 120 S HN 0.105 nan 8.310 nan 0.000 0.509 121 E N 1.829 121.916 120.200 -0.188 0.000 2.204 121 E HA -0.075 4.274 4.350 -0.002 0.000 0.194 121 E C 1.351 177.845 176.600 -0.177 0.000 0.989 121 E CA 1.314 57.619 56.400 -0.159 0.000 0.824 121 E CB -0.016 29.619 29.700 -0.109 0.000 0.756 121 E HN 0.664 nan 8.360 nan 0.000 0.477 122 D N 0.333 120.604 120.400 -0.216 0.000 2.133 122 D HA -0.192 4.446 4.640 -0.002 0.000 0.195 122 D C 1.724 177.892 176.300 -0.219 0.000 0.997 122 D CA 0.832 54.705 54.000 -0.211 0.000 0.840 122 D CB -0.197 40.446 40.800 -0.262 0.000 0.947 122 D HN 0.075 nan 8.370 nan 0.000 0.452 123 R N 0.251 120.534 120.500 -0.361 0.000 2.170 123 R HA -0.073 4.266 4.340 -0.002 0.000 0.242 123 R C 2.327 178.573 176.300 -0.090 0.000 1.145 123 R CA 0.395 56.298 56.100 -0.328 0.000 0.984 123 R CB -0.857 29.040 30.300 -0.671 0.000 0.869 123 R HN 0.344 nan 8.270 nan 0.000 0.455 124 L N 0.713 121.863 121.223 -0.122 0.000 2.558 124 L HA 0.015 4.353 4.340 -0.002 0.000 0.225 124 L C 1.328 178.177 176.870 -0.035 0.000 1.128 124 L CA 0.744 55.546 54.840 -0.062 0.000 0.868 124 L CB 0.093 42.106 42.059 -0.077 0.000 1.006 124 L HN 0.162 nan 8.230 nan 0.000 0.454 125 S N -4.410 111.265 115.700 -0.042 0.000 2.780 125 S HA 0.104 4.573 4.470 -0.002 0.000 0.248 125 S C 0.816 175.408 174.600 -0.014 0.000 1.036 125 S CA -0.476 57.708 58.200 -0.028 0.000 1.061 125 S CB 0.128 63.303 63.200 -0.042 0.000 1.037 125 S HN 0.101 nan 8.310 nan 0.000 0.584 126 D N 2.311 122.715 120.400 0.008 0.000 2.269 126 D HA 0.209 4.848 4.640 -0.002 0.000 0.208 126 D C 1.808 178.124 176.300 0.026 0.000 0.963 126 D CA 1.676 55.695 54.000 0.031 0.000 0.864 126 D CB -0.346 40.523 40.800 0.115 0.000 0.936 126 D HN 0.660 nan 8.370 nan 0.000 0.505 127 G N -0.351 108.466 108.800 0.028 0.000 2.217 127 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.246 127 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.246 127 G C 0.218 175.135 174.900 0.028 0.000 0.990 127 G CA 0.240 45.357 45.100 0.029 0.000 0.627 127 G HN 0.324 nan 8.290 nan 0.000 0.522 128 L N 1.004 122.212 121.223 -0.024 0.000 2.360 128 L HA 0.702 5.041 4.340 -0.002 0.000 0.271 128 L C 1.188 177.915 176.870 -0.237 0.000 1.057 128 L CA -0.547 54.200 54.840 -0.155 0.000 0.803 128 L CB 1.451 43.272 42.059 -0.396 0.000 1.207 128 L HN 0.165 nan 8.230 nan 0.000 0.445 129 G N 0.978 109.668 108.800 -0.184 0.000 2.372 129 G HA2 0.552 4.511 3.960 -0.002 0.000 0.283 129 G HA3 0.552 4.511 3.960 -0.002 0.000 0.283 129 G C -1.122 173.586 174.900 -0.320 0.000 1.177 129 G CA -0.164 44.875 45.100 -0.101 0.000 0.842 129 G HN 0.258 nan 8.290 nan 0.000 0.503 130 F N 0.964 121.001 119.950 0.145 0.000 2.532 130 F HA 0.704 5.229 4.527 -0.002 0.000 0.321 130 F C -0.077 175.942 175.800 0.365 0.000 1.089 130 F CA -0.790 57.304 58.000 0.156 0.000 0.926 130 F CB 2.288 41.277 39.000 -0.019 0.000 1.168 130 F HN 0.577 nan 8.300 nan 0.000 0.459 131 F N 0.197 120.491 119.950 0.574 0.000 2.645 131 F HA 0.831 5.357 4.527 -0.002 0.000 0.310 131 F C -1.396 174.637 175.800 0.388 0.000 1.102 131 F CA -1.595 56.661 58.000 0.427 0.000 0.952 131 F CB 1.878 41.031 39.000 0.256 0.000 1.326 131 F HN 0.481 nan 8.300 nan 0.000 0.456 132 R N 1.025 121.751 120.500 0.377 0.000 2.514 132 R HA 0.593 4.932 4.340 -0.002 0.000 0.296 132 R C -1.849 174.533 176.300 0.136 0.000 1.012 132 R CA -0.762 55.430 56.100 0.154 0.000 0.897 132 R CB 2.066 32.232 30.300 -0.223 0.000 1.184 132 R HN 0.850 nan 8.270 nan 0.000 0.440 133 E N 4.525 124.901 120.200 0.292 0.000 2.183 133 E HA 0.333 4.682 4.350 -0.002 0.000 0.250 133 E C -0.841 175.890 176.600 0.219 0.000 0.901 133 E CA -0.390 56.200 56.400 0.317 0.000 0.741 133 E CB 1.552 31.533 29.700 0.468 0.000 1.182 133 E HN 0.483 nan 8.360 nan 0.000 0.425 134 I N 3.648 124.180 120.570 -0.064 0.000 2.355 134 I HA 0.311 4.480 4.170 -0.002 0.000 0.288 134 I C -0.392 175.563 176.117 -0.269 0.000 0.999 134 I CA -1.116 60.116 61.300 -0.113 0.000 1.163 134 I CB 1.376 39.274 38.000 -0.171 0.000 1.316 134 I HN 0.191 nan 8.210 nan 0.000 0.454 135 V N 2.851 122.628 119.914 -0.229 0.000 2.823 135 V HA 0.954 5.073 4.120 -0.002 0.000 0.312 135 V C -0.320 175.647 176.094 -0.212 0.000 1.072 135 V CA -0.626 61.382 62.300 -0.488 0.000 0.937 135 V CB 1.843 33.015 31.823 -1.086 0.000 1.013 135 V HN 0.762 nan 8.190 nan 0.000 0.430 136 A N 4.662 127.426 122.820 -0.094 0.000 2.893 136 A HA 0.814 5.133 4.320 -0.002 0.000 0.333 136 A C -2.780 175.012 177.584 0.347 0.000 1.152 136 A CA -1.454 50.660 52.037 0.129 0.000 0.782 136 A CB 0.602 19.633 19.000 0.051 0.000 1.108 136 A HN 0.732 nan 8.150 nan 0.000 0.469 137 P HA 0.286 nan 4.420 nan 0.000 0.279 137 P C -0.223 177.320 177.300 0.406 0.000 1.239 137 P CA -0.167 63.241 63.100 0.513 0.000 0.789 137 P CB 0.858 32.877 31.700 0.532 0.000 0.933 138 R N 1.672 122.365 120.500 0.321 0.000 2.774 138 R HA 0.263 4.602 4.340 -0.002 0.000 0.269 138 R C 1.762 178.242 176.300 0.300 0.000 1.068 138 R CA -0.152 56.105 56.100 0.262 0.000 1.180 138 R CB -0.074 30.330 30.300 0.173 0.000 1.077 138 R HN 0.473 nan 8.270 nan 0.000 0.513 139 A N 1.620 124.569 122.820 0.215 0.000 1.986 139 A HA -0.248 4.071 4.320 -0.002 0.000 0.220 139 A C 1.801 179.251 177.584 -0.223 0.000 1.171 139 A CA 2.112 54.165 52.037 0.027 0.000 0.640 139 A CB -0.635 18.406 19.000 0.068 0.000 0.811 139 A HN 0.898 nan 8.150 nan 0.000 0.451 140 E N -0.884 119.286 120.200 -0.051 0.000 2.481 140 E HA -0.057 4.291 4.350 -0.002 0.000 0.195 140 E C 1.193 177.828 176.600 0.058 0.000 1.047 140 E CA 0.612 56.981 56.400 -0.052 0.000 0.867 140 E CB -0.139 29.559 29.700 -0.004 0.000 0.858 140 E HN 0.736 nan 8.360 nan 0.000 0.513 141 Q N 0.352 120.235 119.800 0.139 0.000 2.188 141 Q HA 0.226 4.565 4.340 -0.002 0.000 0.212 141 Q C -0.964 175.307 176.000 0.451 0.000 0.846 141 Q CA -0.294 55.702 55.803 0.321 0.000 0.989 141 Q CB 0.334 29.220 28.738 0.246 0.000 1.114 141 Q HN 0.352 nan 8.270 nan 0.000 0.488 142 F N -0.982 118.972 119.950 0.008 0.000 2.631 142 F HA 0.679 5.204 4.527 -0.002 0.000 0.308 142 F C -1.379 174.045 175.800 -0.627 0.000 1.097 142 F CA -1.396 56.412 58.000 -0.320 0.000 0.952 142 F CB 1.294 40.269 39.000 -0.043 0.000 1.307 142 F HN -0.157 nan 8.300 nan 0.000 0.450 143 E N 0.141 119.993 120.200 -0.580 0.000 2.367 143 E HA 0.672 5.020 4.350 -0.002 0.000 0.273 143 E C -1.473 175.100 176.600 -0.044 0.000 0.903 143 E CA -0.738 55.408 56.400 -0.422 0.000 0.764 143 E CB 1.974 31.289 29.700 -0.641 0.000 1.252 143 E HN 0.872 nan 8.360 nan 0.000 0.446 144 T N 0.413 114.960 114.554 -0.013 0.000 2.876 144 T HA 0.697 5.046 4.350 -0.002 0.000 0.289 144 T C -1.146 173.408 174.700 -0.242 0.000 1.014 144 T CA -0.917 61.137 62.100 -0.076 0.000 0.986 144 T CB 1.126 70.025 68.868 0.052 0.000 1.021 144 T HN 0.470 nan 8.240 nan 0.000 0.458 145 L N 2.710 123.617 121.223 -0.527 0.000 2.438 145 L HA 0.697 5.036 4.340 -0.002 0.000 0.270 145 L C -2.038 174.378 176.870 -0.758 0.000 0.972 145 L CA -0.764 53.751 54.840 -0.542 0.000 0.831 145 L CB 1.631 43.347 42.059 -0.572 0.000 1.273 145 L HN 0.830 nan 8.230 nan 0.000 0.405 146 Y N 2.916 123.090 120.300 -0.210 0.000 2.425 146 Y HA 0.621 5.170 4.550 -0.002 0.000 0.344 146 Y C 0.545 176.342 175.900 -0.173 0.000 0.969 146 Y CA -0.740 57.116 58.100 -0.407 0.000 1.052 146 Y CB 2.265 40.302 38.460 -0.706 0.000 1.215 146 Y HN 0.636 nan 8.280 nan 0.000 0.451 147 A N 4.216 127.060 122.820 0.040 0.000 2.579 147 A HA 0.523 4.842 4.320 -0.002 0.000 0.273 147 A C -0.664 177.282 177.584 0.604 0.000 1.363 147 A CA 0.085 52.381 52.037 0.432 0.000 0.953 147 A CB -1.257 18.047 19.000 0.506 0.000 1.034 147 A HN 0.629 nan 8.150 nan 0.000 0.536 148 F N -5.469 114.697 119.950 0.360 0.000 2.858 148 F HA 0.511 5.037 4.527 -0.002 0.000 0.319 148 F C 0.052 175.581 175.800 -0.453 0.000 1.166 148 F CA -0.997 56.901 58.000 -0.171 0.000 0.899 148 F CB 0.660 39.618 39.000 -0.070 0.000 1.332 148 F HN -0.131 nan 8.300 nan 0.000 0.461 149 Q N -0.588 118.967 119.800 -0.409 0.000 2.211 149 Q HA 0.186 4.525 4.340 -0.002 0.000 0.242 149 Q C -0.668 175.169 176.000 -0.271 0.000 0.825 149 Q CA -0.122 55.354 55.803 -0.546 0.000 0.951 149 Q CB 1.160 29.429 28.738 -0.783 0.000 1.130 149 Q HN 0.597 nan 8.270 nan 0.000 0.496 150 E N 0.753 120.888 120.200 -0.108 0.000 2.212 150 E HA 0.190 4.539 4.350 -0.002 0.000 0.268 150 E C -0.834 175.701 176.600 -0.109 0.000 0.902 150 E CA -0.589 55.735 56.400 -0.128 0.000 0.779 150 E CB 0.946 30.562 29.700 -0.140 0.000 1.172 150 E HN -0.026 nan 8.360 nan 0.000 0.409 151 D N 1.593 121.897 120.400 -0.160 0.000 2.812 151 D HA -0.164 4.475 4.640 -0.002 0.000 0.237 151 D C -0.312 175.866 176.300 -0.205 0.000 1.162 151 D CA 0.547 54.436 54.000 -0.184 0.000 0.740 151 D CB -1.285 39.411 40.800 -0.175 0.000 1.000 151 D HN 0.459 nan 8.370 nan 0.000 0.416 152 L N 0.756 121.815 121.223 -0.274 0.000 2.462 152 L HA 0.190 4.529 4.340 -0.002 0.000 0.272 152 L C -1.102 175.545 176.870 -0.373 0.000 1.166 152 L CA -1.067 53.550 54.840 -0.372 0.000 0.880 152 L CB -0.121 41.573 42.059 -0.607 0.000 1.142 152 L HN -0.009 nan 8.230 nan 0.000 0.473 153 P HA 0.277 nan 4.420 nan 0.000 0.279 153 P C 0.469 177.576 177.300 -0.322 0.000 1.282 153 P CA 0.224 63.127 63.100 -0.329 0.000 0.788 153 P CB 0.928 32.390 31.700 -0.397 0.000 1.139 154 G N -0.648 108.031 108.800 -0.200 0.000 2.566 154 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.280 154 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.280 154 G C 0.941 175.308 174.900 -0.889 0.000 1.225 154 G CA 0.234 45.167 45.100 -0.280 0.000 0.966 154 G HN 0.494 nan 8.290 nan 0.000 0.560 155 V N 2.025 121.431 119.914 -0.847 0.000 2.759 155 V HA 0.162 4.281 4.120 -0.002 0.000 0.256 155 V C 2.901 178.757 176.094 -0.397 0.000 1.080 155 V CA 2.947 64.748 62.300 -0.831 0.000 1.101 155 V CB -0.857 30.677 31.823 -0.482 0.000 0.698 155 V HN 1.646 nan 8.190 nan 0.000 0.477 156 G N -0.480 108.202 108.800 -0.198 0.000 2.462 156 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.220 156 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.220 156 G C 1.678 176.394 174.900 -0.305 0.000 1.121 156 G CA 0.888 45.898 45.100 -0.150 0.000 0.758 156 G HN 0.705 nan 8.290 nan 0.000 0.559 157 A N 0.339 122.888 122.820 -0.452 0.000 2.015 157 A HA 0.134 4.453 4.320 -0.002 0.000 0.219 157 A C 2.366 179.737 177.584 -0.356 0.000 1.163 157 A CA 1.925 53.639 52.037 -0.537 0.000 0.646 157 A CB -0.318 18.031 19.000 -1.085 0.000 0.806 157 A HN 0.969 nan 8.150 nan 0.000 0.448 158 V N -3.911 115.833 119.914 -0.282 0.000 3.483 158 V HA 0.382 4.500 4.120 -0.002 0.000 0.301 158 V C 0.625 176.669 176.094 -0.084 0.000 1.389 158 V CA -0.158 62.048 62.300 -0.156 0.000 1.101 158 V CB -0.867 30.891 31.823 -0.107 0.000 0.971 158 V HN 0.385 nan 8.190 nan 0.000 0.434 159 M N 0.473 120.022 119.600 -0.085 0.000 2.369 159 M HA 0.437 4.916 4.480 -0.002 0.000 0.291 159 M C 0.831 177.104 176.300 -0.044 0.000 1.178 159 M CA -0.509 54.781 55.300 -0.016 0.000 0.996 159 M CB 0.747 33.367 32.600 0.035 0.000 1.472 159 M HN 0.000 nan 8.290 nan 0.000 0.496 160 D N 0.106 120.496 120.400 -0.017 0.000 2.103 160 D HA 0.122 4.761 4.640 -0.002 0.000 0.199 160 D C 0.827 177.095 176.300 -0.053 0.000 0.978 160 D CA 1.187 55.168 54.000 -0.032 0.000 0.829 160 D CB 0.154 40.946 40.800 -0.014 0.000 0.981 160 D HN 0.769 nan 8.370 nan 0.000 0.464 161 G N -0.732 108.038 108.800 -0.051 0.000 2.435 161 G HA2 0.398 4.357 3.960 -0.002 0.000 0.296 161 G HA3 0.398 4.357 3.960 -0.002 0.000 0.296 161 G C -1.756 173.102 174.900 -0.070 0.000 1.240 161 G CA -0.650 44.405 45.100 -0.075 0.000 0.872 161 G HN 0.064 nan 8.290 nan 0.000 0.480 162 I N 1.282 121.808 120.570 -0.073 0.000 2.460 162 I HA 0.619 4.788 4.170 -0.002 0.000 0.298 162 I C 0.987 177.124 176.117 0.033 0.000 0.989 162 I CA -0.406 60.863 61.300 -0.053 0.000 1.173 162 I CB 1.871 39.786 38.000 -0.142 0.000 1.338 162 I HN 0.779 nan 8.210 nan 0.000 0.456 163 S N 4.853 120.620 115.700 0.111 0.000 2.655 163 S HA 0.716 5.185 4.470 -0.002 0.000 0.265 163 S C 0.470 175.229 174.600 0.264 0.000 1.240 163 S CA -0.207 58.081 58.200 0.148 0.000 0.986 163 S CB 0.783 64.064 63.200 0.135 0.000 0.985 163 S HN 0.869 nan 8.310 nan 0.000 0.562 164 G N -0.474 108.450 108.800 0.206 0.000 2.553 164 G HA2 0.348 4.306 3.960 -0.002 0.000 0.278 164 G HA3 0.348 4.306 3.960 -0.002 0.000 0.278 164 G C -0.740 174.253 174.900 0.156 0.000 1.349 164 G CA -0.909 44.340 45.100 0.249 0.000 1.037 164 G HN 0.840 nan 8.290 nan 0.000 0.508 165 E N -0.308 119.892 120.200 -0.000 0.000 2.415 165 E HA 0.144 4.493 4.350 -0.002 0.000 0.260 165 E C 0.294 176.807 176.600 -0.146 0.000 1.016 165 E CA 0.141 56.361 56.400 -0.300 0.000 0.924 165 E CB 0.519 30.080 29.700 -0.233 0.000 0.961 165 E HN 0.421 nan 8.360 nan 0.000 0.459 166 I N 0.013 120.497 120.570 -0.144 0.000 2.677 166 I HA 0.188 4.357 4.170 -0.002 0.000 0.305 166 I C 1.052 177.186 176.117 0.028 0.000 0.988 166 I CA -0.519 60.769 61.300 -0.021 0.000 1.260 166 I CB 1.076 39.081 38.000 0.009 0.000 1.410 166 I HN 0.387 nan 8.210 nan 0.000 0.523 167 N N 1.917 120.638 118.700 0.034 0.000 2.220 167 N HA -0.071 4.668 4.740 -0.002 0.000 0.182 167 N C 0.277 175.868 175.510 0.134 0.000 1.023 167 N CA 0.717 53.803 53.050 0.060 0.000 0.856 167 N CB 0.212 38.744 38.487 0.075 0.000 0.997 167 N HN 0.744 nan 8.380 nan 0.000 0.429 168 E N 0.792 121.056 120.200 0.105 0.000 2.222 168 E HA 0.069 4.417 4.350 -0.002 0.000 0.312 168 E C -0.761 175.814 176.600 -0.040 0.000 1.263 168 E CA 0.020 56.466 56.400 0.078 0.000 1.356 168 E CB -0.324 29.406 29.700 0.050 0.000 1.180 168 E HN 0.530 nan 8.360 nan 0.000 0.494 169 H N -2.675 116.323 119.070 -0.120 0.000 2.981 169 H HA 0.637 5.192 4.556 -0.002 0.000 0.327 169 H C 0.605 175.809 175.328 -0.208 0.000 1.342 169 H CA -0.774 55.098 56.048 -0.293 0.000 1.123 169 H CB 0.835 30.478 29.762 -0.198 0.000 1.851 169 H HN 0.134 nan 8.280 nan 0.000 0.531 170 G N -0.543 108.212 108.800 -0.075 0.000 2.157 170 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.239 170 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.239 170 G C -0.538 174.458 174.900 0.160 0.000 0.982 170 G CA 0.482 45.594 45.100 0.020 0.000 0.650 170 G HN 1.137 nan 8.290 nan 0.000 0.527 171 Y N -3.286 116.955 120.300 -0.099 0.000 2.588 171 Y HA 0.695 5.244 4.550 -0.002 0.000 0.343 171 Y C -0.284 175.468 175.900 -0.245 0.000 1.065 171 Y CA -3.486 54.488 58.100 -0.210 0.000 1.038 171 Y CB 0.483 38.833 38.460 -0.183 0.000 1.297 171 Y HN 0.079 nan 8.280 nan 0.000 0.467 172 W N 1.936 123.320 121.300 0.140 0.000 2.368 172 W HA 0.471 5.130 4.660 -0.001 0.000 0.316 172 W C 0.939 177.509 176.519 0.085 0.000 1.375 172 W CA 0.980 58.340 57.345 0.024 0.000 1.261 172 W CB 0.857 30.297 29.460 -0.034 0.000 1.298 172 W HN 1.135 nan 8.180 nan 0.000 0.539 173 G N 0.441 109.362 108.800 0.203 0.000 2.231 173 G HA2 -0.386 3.572 3.960 -0.002 0.000 0.206 173 G HA3 -0.386 3.572 3.960 -0.002 0.000 0.206 173 G C 1.275 176.189 174.900 0.023 0.000 0.996 173 G CA 0.208 45.403 45.100 0.159 0.000 0.645 173 G HN 0.626 nan 8.290 nan 0.000 0.498 174 S N 0.147 115.653 115.700 -0.323 0.000 2.387 174 S HA 0.046 4.515 4.470 -0.002 0.000 0.226 174 S C 2.337 176.849 174.600 -0.145 0.000 1.026 174 S CA 1.684 59.568 58.200 -0.526 0.000 0.972 174 S CB -0.328 62.191 63.200 -1.135 0.000 0.814 174 S HN 0.743 nan 8.310 nan 0.000 0.477 175 M N 1.807 121.389 119.600 -0.031 0.000 2.073 175 M HA -0.201 4.277 4.480 -0.002 0.000 0.258 175 M C 2.559 178.997 176.300 0.231 0.000 1.070 175 M CA 2.105 57.472 55.300 0.112 0.000 1.103 175 M CB -0.285 32.401 32.600 0.144 0.000 1.321 175 M HN 0.404 nan 8.290 nan 0.000 0.405 176 R N 0.195 120.802 120.500 0.178 0.000 2.096 176 R HA -0.220 4.119 4.340 -0.002 0.000 0.240 176 R C 1.723 178.145 176.300 0.204 0.000 1.139 176 R CA 2.473 58.676 56.100 0.172 0.000 0.952 176 R CB -0.405 29.935 30.300 0.067 0.000 0.854 176 R HN 0.567 nan 8.270 nan 0.000 0.436 177 E N -0.518 119.750 120.200 0.113 0.000 2.338 177 E HA -0.127 4.222 4.350 -0.002 0.000 0.197 177 E C 1.868 178.504 176.600 0.059 0.000 1.007 177 E CA 0.626 57.070 56.400 0.072 0.000 0.849 177 E CB 0.135 29.874 29.700 0.064 0.000 0.774 177 E HN 0.360 nan 8.360 nan 0.000 0.506 178 R N -0.199 120.340 120.500 0.066 0.000 2.276 178 R HA 0.063 4.401 4.340 -0.002 0.000 0.196 178 R C -0.081 176.169 176.300 -0.083 0.000 0.961 178 R CA -0.009 56.077 56.100 -0.023 0.000 1.024 178 R CB 0.159 30.421 30.300 -0.064 0.000 0.940 178 R HN 0.026 nan 8.270 nan 0.000 0.480 179 F N 1.862 121.772 119.950 -0.067 0.000 2.502 179 F HA 0.142 4.668 4.527 -0.002 0.000 0.371 179 F C -1.311 174.426 175.800 -0.105 0.000 1.083 179 F CA -2.337 55.609 58.000 -0.089 0.000 1.174 179 F CB 0.967 39.928 39.000 -0.064 0.000 1.096 179 F HN -0.187 nan 8.300 nan 0.000 0.545 180 P HA -0.245 nan 4.420 nan 0.000 0.216 180 P C 2.053 179.345 177.300 -0.013 0.000 1.153 180 P CA 1.412 64.482 63.100 -0.050 0.000 0.858 180 P CB 0.187 31.813 31.700 -0.124 0.000 0.789 181 I N -0.379 120.210 120.570 0.032 0.000 2.700 181 I HA -0.189 3.980 4.170 -0.002 0.000 0.261 181 I C 1.647 177.740 176.117 -0.040 0.000 1.219 181 I CA 1.219 62.521 61.300 0.004 0.000 1.463 181 I CB -0.175 37.842 38.000 0.028 0.000 1.092 181 I HN 0.015 nan 8.210 nan 0.000 0.452 182 S N -0.359 115.327 115.700 -0.022 0.000 2.547 182 S HA -0.182 4.287 4.470 -0.002 0.000 0.235 182 S C 1.641 176.153 174.600 -0.147 0.000 0.980 182 S CA 0.596 58.739 58.200 -0.094 0.000 0.941 182 S CB -0.302 62.877 63.200 -0.035 0.000 0.763 182 S HN 0.594 nan 8.310 nan 0.000 0.532 183 Q N 1.107 120.844 119.800 -0.105 0.000 2.167 183 Q HA -0.057 4.282 4.340 -0.002 0.000 0.202 183 Q C 2.098 178.008 176.000 -0.151 0.000 0.970 183 Q CA 1.773 57.507 55.803 -0.115 0.000 0.855 183 Q CB -0.250 28.441 28.738 -0.079 0.000 0.911 183 Q HN 0.938 nan 8.270 nan 0.000 0.438 184 T N -4.225 110.238 114.554 -0.151 0.000 2.958 184 T HA 0.135 4.484 4.350 -0.002 0.000 0.256 184 T C 0.115 174.688 174.700 -0.211 0.000 0.983 184 T CA -0.390 61.614 62.100 -0.159 0.000 0.924 184 T CB 0.628 69.443 68.868 -0.089 0.000 1.136 184 T HN -0.044 nan 8.240 nan 0.000 0.506 185 D N -0.840 119.429 120.400 -0.219 0.000 2.619 185 D HA 0.274 4.913 4.640 -0.002 0.000 0.241 185 D C -0.651 175.522 176.300 -0.213 0.000 1.087 185 D CA -0.670 53.226 54.000 -0.173 0.000 0.851 185 D CB 1.899 42.665 40.800 -0.057 0.000 1.474 185 D HN 0.222 nan 8.370 nan 0.000 0.478 186 W N 2.779 124.058 121.300 -0.034 0.000 2.800 186 W HA 0.111 4.771 4.660 -0.001 0.000 0.249 186 W C 1.423 177.893 176.519 -0.081 0.000 1.294 186 W CA -0.205 57.111 57.345 -0.049 0.000 1.402 186 W CB -0.052 29.389 29.460 -0.032 0.000 1.126 186 W HN 0.411 nan 8.180 nan 0.000 0.652 187 M N 0.951 120.615 119.600 0.107 0.000 2.253 187 M HA -0.323 4.156 4.480 -0.002 0.000 0.199 187 M C 0.228 176.559 176.300 0.052 0.000 0.342 187 M CA 0.695 56.002 55.300 0.010 0.000 0.417 187 M CB -1.602 30.903 32.600 -0.158 0.000 1.338 187 M HN 0.158 nan 8.290 nan 0.000 0.920 188 Q N 0.568 120.437 119.800 0.115 0.000 2.332 188 Q HA 0.555 4.893 4.340 -0.002 0.000 0.263 188 Q C 0.214 176.264 176.000 0.083 0.000 0.979 188 Q CA 0.246 56.099 55.803 0.083 0.000 0.885 188 Q CB 1.092 29.876 28.738 0.077 0.000 1.218 188 Q HN 0.508 nan 8.270 nan 0.000 0.405 189 A N 2.683 125.550 122.820 0.079 0.000 2.327 189 A HA 0.561 4.879 4.320 -0.002 0.000 0.283 189 A C -0.578 177.040 177.584 0.056 0.000 1.127 189 A CA -0.048 52.068 52.037 0.131 0.000 0.810 189 A CB 0.762 19.873 19.000 0.186 0.000 1.066 189 A HN 0.757 nan 8.150 nan 0.000 0.492 190 S N 0.764 116.504 115.700 0.066 0.000 2.570 190 S HA 0.876 5.344 4.470 -0.002 0.000 0.270 190 S C -0.119 174.455 174.600 -0.044 0.000 1.149 190 S CA 0.156 58.348 58.200 -0.014 0.000 0.837 190 S CB 1.044 64.260 63.200 0.028 0.000 1.124 190 S HN 2.797 nan 8.310 nan 0.000 0.465 191 G N 1.072 109.822 108.800 -0.083 0.000 2.712 191 G HA2 0.176 4.135 3.960 -0.002 0.000 0.683 191 G HA3 0.176 4.135 3.960 -0.002 0.000 0.683 191 G C -1.282 173.505 174.900 -0.188 0.000 1.320 191 G CA -0.456 44.616 45.100 -0.047 0.000 0.847 191 G HN 0.969 nan 8.290 nan 0.000 0.553 192 E N -1.288 118.903 120.200 -0.016 0.000 2.244 192 E HA 0.635 4.984 4.350 -0.002 0.000 0.266 192 E C -0.160 176.546 176.600 0.176 0.000 0.914 192 E CA -0.959 55.458 56.400 0.028 0.000 0.794 192 E CB 2.155 31.868 29.700 0.020 0.000 1.210 192 E HN 0.666 nan 8.360 nan 0.000 0.414 193 L N 2.372 123.700 121.223 0.175 0.000 2.369 193 L HA 0.319 4.658 4.340 -0.002 0.000 0.279 193 L C -0.834 176.020 176.870 -0.027 0.000 1.108 193 L CA 0.616 55.465 54.840 0.015 0.000 0.852 193 L CB -0.064 41.780 42.059 -0.357 0.000 1.169 193 L HN 0.412 nan 8.230 nan 0.000 0.452 194 R N 3.020 123.525 120.500 0.009 0.000 2.628 194 R HA 0.568 4.907 4.340 -0.002 0.000 0.288 194 R C -1.220 175.093 176.300 0.021 0.000 0.980 194 R CA -0.928 55.178 56.100 0.011 0.000 0.891 194 R CB 2.097 32.417 30.300 0.033 0.000 1.188 194 R HN 0.382 nan 8.270 nan 0.000 0.450 195 V N 4.948 124.868 119.914 0.009 0.000 2.585 195 V HA 0.059 4.177 4.120 -0.002 0.000 0.296 195 V C 1.300 177.415 176.094 0.035 0.000 1.035 195 V CA 0.410 62.726 62.300 0.027 0.000 1.084 195 V CB 0.659 32.488 31.823 0.011 0.000 0.953 195 V HN 0.796 nan 8.190 nan 0.000 0.483 196 I N 1.279 121.878 120.570 0.048 0.000 4.240 196 I HA 0.749 4.917 4.170 -0.002 0.000 0.331 196 I C 0.534 176.676 176.117 0.042 0.000 1.381 196 I CA -0.011 61.315 61.300 0.043 0.000 1.136 196 I CB 0.591 38.618 38.000 0.046 0.000 1.137 196 I HN 0.522 nan 8.210 nan 0.000 0.411 197 A N 1.102 123.951 122.820 0.049 0.000 2.513 197 A HA 0.749 5.068 4.320 -0.002 0.000 0.296 197 A C 0.064 177.677 177.584 0.049 0.000 1.052 197 A CA -0.015 52.050 52.037 0.047 0.000 0.714 197 A CB 0.594 19.627 19.000 0.053 0.000 1.279 197 A HN 0.992 nan 8.150 nan 0.000 0.397 198 G N 0.800 109.622 108.800 0.035 0.000 2.660 198 G HA2 0.302 4.260 3.960 -0.002 0.000 0.215 198 G HA3 0.302 4.260 3.960 -0.002 0.000 0.215 198 G C -0.923 173.989 174.900 0.020 0.000 1.345 198 G CA 0.170 45.288 45.100 0.031 0.000 0.877 198 G HN 1.509 nan 8.290 nan 0.000 0.549 199 D N -0.198 120.210 120.400 0.013 0.000 2.616 199 D HA 0.539 5.178 4.640 -0.002 0.000 0.238 199 D C -1.448 174.846 176.300 -0.011 0.000 1.354 199 D CA -1.530 52.469 54.000 -0.001 0.000 0.970 199 D CB 1.864 42.662 40.800 -0.003 0.000 1.369 199 D HN 0.014 nan 8.370 nan 0.000 0.585 200 P HA -0.080 nan 4.420 nan 0.000 0.217 200 P C 0.959 178.230 177.300 -0.048 0.000 1.148 200 P CA 1.050 64.115 63.100 -0.058 0.000 0.828 200 P CB 0.275 31.918 31.700 -0.096 0.000 0.783 201 A N -1.159 121.640 122.820 -0.035 0.000 2.209 201 A HA 0.002 4.321 4.320 -0.002 0.000 0.212 201 A C 1.817 179.392 177.584 -0.014 0.000 1.158 201 A CA 1.038 53.060 52.037 -0.026 0.000 0.742 201 A CB -0.897 18.090 19.000 -0.022 0.000 0.790 201 A HN 0.121 nan 8.150 nan 0.000 0.472 202 V N -1.845 118.062 119.914 -0.011 0.000 3.645 202 V HA 0.408 4.527 4.120 -0.002 0.000 0.275 202 V C 1.396 177.491 176.094 0.001 0.000 1.356 202 V CA 0.473 62.772 62.300 -0.003 0.000 1.051 202 V CB -1.013 30.809 31.823 -0.001 0.000 0.828 202 V HN 1.001 nan 8.190 nan 0.000 0.441 203 G N 0.380 109.179 108.800 -0.001 0.000 2.642 203 G HA2 0.292 4.251 3.960 -0.002 0.000 0.231 203 G HA3 0.292 4.251 3.960 -0.002 0.000 0.231 203 G C 0.573 175.482 174.900 0.015 0.000 1.338 203 G CA -0.395 44.709 45.100 0.007 0.000 0.883 203 G HN 1.759 nan 8.290 nan 0.000 0.570 204 G N -0.880 107.932 108.800 0.020 0.000 2.569 204 G HA2 0.002 3.961 3.960 -0.002 0.000 0.259 204 G HA3 0.002 3.961 3.960 -0.002 0.000 0.259 204 G C 0.204 175.126 174.900 0.036 0.000 1.263 204 G CA 0.853 45.962 45.100 0.016 0.000 0.928 204 G HN 1.438 nan 8.290 nan 0.000 0.572 205 R N -0.630 119.887 120.500 0.029 0.000 2.298 205 R HA 0.515 4.853 4.340 -0.002 0.000 0.310 205 R C -0.397 175.955 176.300 0.086 0.000 1.068 205 R CA -0.317 55.818 56.100 0.059 0.000 0.957 205 R CB 1.268 31.589 30.300 0.034 0.000 1.003 205 R HN 0.440 nan 8.270 nan 0.000 0.454 206 V N 3.931 123.931 119.914 0.144 0.000 2.638 206 V HA 0.330 4.449 4.120 -0.002 0.000 0.306 206 V C -0.449 175.770 176.094 0.209 0.000 1.052 206 V CA -0.886 61.506 62.300 0.152 0.000 0.885 206 V CB 2.213 34.120 31.823 0.139 0.000 0.999 206 V HN 0.427 nan 8.190 nan 0.000 0.424 207 V N 4.943 124.951 119.914 0.156 0.000 2.417 207 V HA 0.562 4.681 4.120 -0.002 0.000 0.291 207 V C -0.242 175.943 176.094 0.152 0.000 1.024 207 V CA -0.662 61.730 62.300 0.154 0.000 0.861 207 V CB 1.882 33.768 31.823 0.105 0.000 0.985 207 V HN 0.603 nan 8.190 nan 0.000 0.436 208 V N 4.943 124.979 119.914 0.202 0.000 2.435 208 V HA 0.513 4.631 4.120 -0.002 0.000 0.290 208 V C 0.160 176.371 176.094 0.195 0.000 1.030 208 V CA -0.768 61.639 62.300 0.178 0.000 0.881 208 V CB 1.728 33.662 31.823 0.185 0.000 0.983 208 V HN 0.888 nan 8.190 nan 0.000 0.445 209 R N 2.666 123.246 120.500 0.133 0.000 2.297 209 R HA 0.597 4.936 4.340 -0.002 0.000 0.308 209 R C 0.485 176.883 176.300 0.164 0.000 1.029 209 R CA -0.113 56.063 56.100 0.127 0.000 0.929 209 R CB 1.176 31.528 30.300 0.086 0.000 1.046 209 R HN 0.931 nan 8.270 nan 0.000 0.461 210 G N 1.706 110.632 108.800 0.210 0.000 2.621 210 G HA2 0.224 4.183 3.960 -0.002 0.000 0.271 210 G HA3 0.224 4.183 3.960 -0.002 0.000 0.271 210 G C -0.790 174.216 174.900 0.176 0.000 1.236 210 G CA -0.434 44.795 45.100 0.215 0.000 0.958 210 G HN 0.843 nan 8.290 nan 0.000 0.512 211 H N -2.336 116.859 119.070 0.209 0.000 2.812 211 H HA 0.588 5.143 4.556 -0.001 0.000 0.355 211 H C -0.972 174.478 175.328 0.204 0.000 1.207 211 H CA -1.169 54.984 56.048 0.174 0.000 1.217 211 H CB 0.629 30.483 29.762 0.154 0.000 1.874 211 H HN 0.232 nan 8.280 nan 0.000 0.581 212 D N 0.859 121.483 120.400 0.373 0.000 2.455 212 D HA 0.037 4.675 4.640 -0.002 0.000 0.241 212 D C 0.089 176.577 176.300 0.313 0.000 1.138 212 D CA 0.528 54.696 54.000 0.280 0.000 0.877 212 D CB -0.007 40.917 40.800 0.207 0.000 1.187 212 D HN 0.614 nan 8.370 nan 0.000 0.451 213 N N 0.754 119.574 118.700 0.199 0.000 2.735 213 N HA -0.218 4.520 4.740 -0.002 0.000 0.248 213 N C -0.171 175.428 175.510 0.148 0.000 1.083 213 N CA 0.386 53.511 53.050 0.125 0.000 0.703 213 N CB -1.485 37.056 38.487 0.090 0.000 1.005 213 N HN 0.533 nan 8.380 nan 0.000 0.550 214 I N 0.440 121.097 120.570 0.145 0.000 2.813 214 I HA 0.112 4.281 4.170 -0.002 0.000 0.287 214 I C 1.144 177.367 176.117 0.178 0.000 1.196 214 I CA 0.276 61.689 61.300 0.188 0.000 1.421 214 I CB 0.567 38.696 38.000 0.215 0.000 1.365 214 I HN 0.286 nan 8.210 nan 0.000 0.591 215 A N 6.742 129.684 122.820 0.203 0.000 2.356 215 A HA 0.799 5.118 4.320 -0.002 0.000 0.323 215 A C -1.221 176.514 177.584 0.252 0.000 1.119 215 A CA -0.495 51.603 52.037 0.102 0.000 0.790 215 A CB 1.572 20.590 19.000 0.030 0.000 1.273 215 A HN 0.535 nan 8.150 nan 0.000 0.452 216 L N 2.053 123.391 121.223 0.191 0.000 2.406 216 L HA 0.685 5.024 4.340 -0.002 0.000 0.272 216 L C -1.188 175.770 176.870 0.146 0.000 0.980 216 L CA -0.325 54.623 54.840 0.180 0.000 0.831 216 L CB 1.306 43.569 42.059 0.339 0.000 1.253 216 L HN 0.683 nan 8.230 nan 0.000 0.406 217 I N 4.940 125.581 120.570 0.117 0.000 2.354 217 I HA 0.526 4.695 4.170 -0.002 0.000 0.292 217 I C -0.583 175.623 176.117 0.149 0.000 0.989 217 I CA -0.610 60.740 61.300 0.082 0.000 1.188 217 I CB 0.732 38.733 38.000 0.001 0.000 1.342 217 I HN 0.848 nan 8.210 nan 0.000 0.457 218 R N 5.871 126.484 120.500 0.188 0.000 2.246 218 R HA 0.427 4.766 4.340 -0.002 0.000 0.332 218 R C -1.353 175.040 176.300 0.155 0.000 0.974 218 R CA -0.276 55.979 56.100 0.258 0.000 0.837 218 R CB 1.284 31.767 30.300 0.304 0.000 1.145 218 R HN 0.639 nan 8.270 nan 0.000 0.467 219 S N 2.786 118.582 115.700 0.160 0.000 2.498 219 S HA 0.663 5.132 4.470 -0.002 0.000 0.317 219 S C -0.613 173.990 174.600 0.006 0.000 1.090 219 S CA -0.493 57.729 58.200 0.036 0.000 1.089 219 S CB 1.419 64.717 63.200 0.164 0.000 0.997 219 S HN 0.815 nan 8.310 nan 0.000 0.470 220 G N 2.779 111.276 108.800 -0.504 0.000 2.498 220 G HA2 0.669 4.628 3.960 -0.002 0.000 0.312 220 G HA3 0.669 4.628 3.960 -0.002 0.000 0.312 220 G C -1.838 173.109 174.900 0.078 0.000 1.230 220 G CA -0.714 44.266 45.100 -0.201 0.000 0.968 220 G HN 0.576 nan 8.290 nan 0.000 0.481 221 Q N 0.249 120.274 119.800 0.375 0.000 2.285 221 Q HA 0.463 4.801 4.340 -0.002 0.000 0.269 221 Q C -1.654 174.586 176.000 0.399 0.000 1.030 221 Q CA -0.703 55.281 55.803 0.301 0.000 0.788 221 Q CB 2.863 31.708 28.738 0.179 0.000 1.266 221 Q HN 0.536 nan 8.270 nan 0.000 0.438 222 D N 1.705 122.265 120.400 0.266 0.000 2.473 222 D HA 0.318 4.957 4.640 -0.002 0.000 0.253 222 D C -1.046 175.319 176.300 0.107 0.000 1.233 222 D CA -0.751 53.318 54.000 0.115 0.000 0.908 222 D CB 0.504 41.315 40.800 0.017 0.000 1.170 222 D HN 0.716 nan 8.370 nan 0.000 0.558 223 W N 3.666 124.942 121.300 -0.040 0.000 2.818 223 W HA 0.591 5.250 4.660 -0.002 0.000 0.403 223 W C 0.738 177.272 176.519 0.024 0.000 0.991 223 W CA -0.137 57.199 57.345 -0.015 0.000 1.925 223 W CB -0.227 29.261 29.460 0.048 0.000 1.166 223 W HN 0.332 nan 8.180 nan 0.000 0.605 224 A N 0.931 123.550 122.820 -0.335 0.000 1.972 224 A HA -0.169 4.150 4.320 -0.002 0.000 0.219 224 A C 1.559 179.076 177.584 -0.112 0.000 1.169 224 A CA 2.058 53.911 52.037 -0.307 0.000 0.635 224 A CB -0.417 18.405 19.000 -0.295 0.000 0.810 224 A HN 0.282 nan 8.150 nan 0.000 0.446 225 D N -0.525 119.835 120.400 -0.066 0.000 2.349 225 D HA 0.341 4.980 4.640 -0.002 0.000 0.214 225 D C 0.598 176.909 176.300 0.018 0.000 1.063 225 D CA 0.591 54.572 54.000 -0.032 0.000 0.847 225 D CB 0.069 40.835 40.800 -0.057 0.000 0.933 225 D HN 0.403 nan 8.370 nan 0.000 0.513 226 A N 1.187 124.050 122.820 0.072 0.000 2.440 226 A HA 0.129 4.447 4.320 -0.002 0.000 0.251 226 A C 0.866 178.510 177.584 0.100 0.000 1.089 226 A CA -0.193 51.910 52.037 0.109 0.000 0.779 226 A CB 0.693 19.812 19.000 0.199 0.000 1.022 226 A HN -0.101 nan 8.150 nan 0.000 0.492 227 E N 1.105 121.349 120.200 0.074 0.000 2.397 227 E HA 0.263 4.612 4.350 -0.002 0.000 0.254 227 E C 1.649 178.296 176.600 0.078 0.000 1.231 227 E CA 0.444 56.882 56.400 0.063 0.000 0.954 227 E CB 0.464 30.189 29.700 0.042 0.000 1.024 227 E HN 0.708 nan 8.360 nan 0.000 0.481 228 A N 1.930 124.789 122.820 0.065 0.000 1.915 228 A HA -0.294 4.024 4.320 -0.002 0.000 0.220 228 A C 1.638 179.258 177.584 0.060 0.000 1.198 228 A CA 2.634 54.709 52.037 0.063 0.000 0.647 228 A CB -0.744 18.285 19.000 0.047 0.000 0.825 228 A HN 0.741 nan 8.150 nan 0.000 0.456 229 D N -0.770 119.660 120.400 0.050 0.000 2.117 229 D HA -0.190 4.449 4.640 -0.002 0.000 0.198 229 D C 1.765 178.099 176.300 0.056 0.000 0.982 229 D CA 1.581 55.607 54.000 0.043 0.000 0.828 229 D CB -0.770 40.049 40.800 0.032 0.000 0.967 229 D HN 0.670 nan 8.370 nan 0.000 0.464 230 E N 0.193 120.436 120.200 0.070 0.000 2.158 230 E HA -0.086 4.263 4.350 -0.002 0.000 0.191 230 E C 2.329 179.013 176.600 0.140 0.000 0.982 230 E CA 0.092 56.548 56.400 0.094 0.000 0.823 230 E CB 0.107 29.860 29.700 0.088 0.000 0.766 230 E HN 0.124 nan 8.360 nan 0.000 0.468 231 R N 0.008 120.597 120.500 0.148 0.000 2.091 231 R HA -0.137 4.202 4.340 -0.002 0.000 0.238 231 R C 2.454 178.812 176.300 0.096 0.000 1.136 231 R CA 1.697 57.905 56.100 0.181 0.000 0.959 231 R CB -0.281 30.130 30.300 0.185 0.000 0.856 231 R HN 0.036 nan 8.270 nan 0.000 0.437 232 S N 0.163 115.902 115.700 0.064 0.000 2.371 232 S HA -0.086 4.382 4.470 -0.002 0.000 0.224 232 S C 1.871 176.477 174.600 0.010 0.000 1.029 232 S CA 0.845 59.057 58.200 0.021 0.000 0.978 232 S CB -0.236 62.977 63.200 0.021 0.000 0.833 232 S HN 0.328 nan 8.310 nan 0.000 0.466 233 L N 0.893 122.142 121.223 0.043 0.000 1.997 233 L HA -0.163 4.176 4.340 -0.002 0.000 0.216 233 L C 2.092 179.002 176.870 0.066 0.000 1.074 233 L CA 2.454 57.325 54.840 0.052 0.000 0.763 233 L CB -1.034 41.068 42.059 0.071 0.000 0.890 233 L HN 0.544 nan 8.230 nan 0.000 0.434 234 Y N -0.600 119.691 120.300 -0.015 0.000 2.153 234 Y HA -0.142 4.407 4.550 -0.002 0.000 0.289 234 Y C 2.172 177.999 175.900 -0.121 0.000 1.127 234 Y CA 1.993 60.067 58.100 -0.044 0.000 1.131 234 Y CB -0.340 38.098 38.460 -0.036 0.000 0.995 234 Y HN 0.193 nan 8.280 nan 0.000 0.505 235 L N -0.264 120.719 121.223 -0.400 0.000 2.109 235 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 235 L C 1.594 178.275 176.870 -0.316 0.000 1.086 235 L CA 1.375 55.907 54.840 -0.512 0.000 0.760 235 L CB -0.353 41.504 42.059 -0.337 0.000 0.910 235 L HN 0.199 nan 8.230 nan 0.000 0.437 236 D N -0.906 119.385 120.400 -0.182 0.000 2.355 236 D HA -0.040 4.598 4.640 -0.002 0.000 0.206 236 D C 1.750 177.995 176.300 -0.091 0.000 1.010 236 D CA 0.657 54.591 54.000 -0.111 0.000 0.875 236 D CB 0.467 41.232 40.800 -0.059 0.000 0.966 236 D HN 0.447 nan 8.370 nan 0.000 0.512 237 E N 0.004 120.149 120.200 -0.092 0.000 2.288 237 E HA 0.162 4.511 4.350 -0.002 0.000 0.200 237 E C 2.170 178.742 176.600 -0.046 0.000 0.880 237 E CA -0.013 56.358 56.400 -0.047 0.000 0.971 237 E CB 0.693 30.387 29.700 -0.011 0.000 0.954 237 E HN 0.140 nan 8.360 nan 0.000 0.489 238 I N 1.333 121.863 120.570 -0.067 0.000 2.296 238 I HA -0.157 4.012 4.170 -0.002 0.000 0.242 238 I C 2.513 178.566 176.117 -0.106 0.000 1.087 238 I CA 0.369 61.660 61.300 -0.014 0.000 1.393 238 I CB -0.045 38.054 38.000 0.164 0.000 1.093 238 I HN 0.031 nan 8.210 nan 0.000 0.421 239 L N 2.353 123.346 121.223 -0.384 0.000 2.013 239 L HA -0.111 4.228 4.340 -0.002 0.000 0.212 239 L C -0.608 176.194 176.870 -0.113 0.000 1.073 239 L CA 2.469 57.101 54.840 -0.346 0.000 0.753 239 L CB -1.826 39.845 42.059 -0.646 0.000 0.890 239 L HN 0.044 nan 8.230 nan 0.000 0.432 240 P HA -0.149 nan 4.420 nan 0.000 0.216 240 P C 1.553 178.857 177.300 0.007 0.000 1.154 240 P CA 2.178 65.258 63.100 -0.034 0.000 0.865 240 P CB -0.217 31.461 31.700 -0.037 0.000 0.789 241 T N -0.557 114.004 114.554 0.012 0.000 2.857 241 T HA -0.085 4.263 4.350 -0.002 0.000 0.266 241 T C 1.659 176.402 174.700 0.072 0.000 1.048 241 T CA 0.714 62.841 62.100 0.046 0.000 1.139 241 T CB -0.846 68.050 68.868 0.047 0.000 0.874 241 T HN 0.009 nan 8.240 nan 0.000 0.455 242 L N 1.469 122.728 121.223 0.059 0.000 2.046 242 L HA -0.056 4.282 4.340 -0.002 0.000 0.208 242 L C 2.497 179.328 176.870 -0.065 0.000 1.077 242 L CA 1.815 56.683 54.840 0.046 0.000 0.747 242 L CB -0.813 41.292 42.059 0.078 0.000 0.896 242 L HN 0.083 nan 8.230 nan 0.000 0.432 243 Q N -0.554 119.236 119.800 -0.017 0.000 2.061 243 Q HA -0.227 4.112 4.340 -0.002 0.000 0.204 243 Q C 2.534 178.560 176.000 0.043 0.000 0.984 243 Q CA 2.373 58.189 55.803 0.023 0.000 0.846 243 Q CB -0.803 27.998 28.738 0.106 0.000 0.902 243 Q HN 0.588 nan 8.270 nan 0.000 0.421 244 S N -1.052 114.693 115.700 0.077 0.000 2.370 244 S HA -0.124 4.344 4.470 -0.002 0.000 0.226 244 S C 1.830 176.541 174.600 0.185 0.000 1.033 244 S CA 1.468 59.740 58.200 0.121 0.000 1.011 244 S CB -0.875 62.390 63.200 0.109 0.000 0.852 244 S HN 0.662 nan 8.310 nan 0.000 0.457 245 G N 1.374 110.293 108.800 0.199 0.000 2.421 245 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.216 245 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.216 245 G C 1.464 176.497 174.900 0.223 0.000 1.171 245 G CA 0.970 46.272 45.100 0.337 0.000 0.775 245 G HN 0.413 nan 8.290 nan 0.000 0.543 246 M N 1.104 120.711 119.600 0.011 0.000 2.159 246 M HA -0.018 4.461 4.480 -0.002 0.000 0.263 246 M C 1.989 178.279 176.300 -0.017 0.000 1.063 246 M CA 1.001 56.228 55.300 -0.121 0.000 1.110 246 M CB -0.963 31.384 32.600 -0.421 0.000 1.374 246 M HN 0.114 nan 8.290 nan 0.000 0.411 247 D N -0.160 120.276 120.400 0.059 0.000 2.117 247 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 247 D C 1.779 178.126 176.300 0.078 0.000 0.987 247 D CA 0.918 54.964 54.000 0.077 0.000 0.829 247 D CB -0.485 40.378 40.800 0.106 0.000 0.961 247 D HN 0.303 nan 8.370 nan 0.000 0.460 248 F N 1.499 121.449 119.950 0.000 0.000 2.046 248 F HA -0.158 4.367 4.527 -0.003 0.000 0.297 248 F C 2.128 177.871 175.800 -0.095 0.000 1.123 248 F CA 1.320 59.318 58.000 -0.003 0.000 1.199 248 F CB -0.456 38.571 39.000 0.046 0.000 0.972 248 F HN -0.123 nan 8.300 nan 0.000 0.474 249 L N 0.079 121.174 121.223 -0.213 0.000 2.079 249 L HA -0.232 4.106 4.340 -0.002 0.000 0.210 249 L C 2.762 179.386 176.870 -0.410 0.000 1.081 249 L CA 1.678 56.235 54.840 -0.472 0.000 0.752 249 L CB -0.748 41.012 42.059 -0.498 0.000 0.896 249 L HN 0.185 nan 8.230 nan 0.000 0.433 250 R N 0.138 120.489 120.500 -0.249 0.000 2.081 250 R HA -0.160 4.179 4.340 -0.002 0.000 0.235 250 R C 1.209 177.396 176.300 -0.188 0.000 1.131 250 R CA 1.832 57.825 56.100 -0.179 0.000 0.960 250 R CB 0.037 30.293 30.300 -0.074 0.000 0.856 250 R HN 0.356 nan 8.270 nan 0.000 0.436 251 D N -0.860 119.421 120.400 -0.198 0.000 2.379 251 D HA 0.051 4.689 4.640 -0.002 0.000 0.208 251 D C 0.055 176.204 176.300 -0.251 0.000 1.065 251 D CA 0.353 54.251 54.000 -0.170 0.000 0.848 251 D CB 0.385 41.132 40.800 -0.089 0.000 0.949 251 D HN 0.230 nan 8.370 nan 0.000 0.509 252 N N 0.211 118.650 118.700 -0.434 0.000 2.451 252 N HA 0.094 4.832 4.740 -0.002 0.000 0.271 252 N C 1.419 176.626 175.510 -0.504 0.000 1.410 252 N CA -0.059 52.680 53.050 -0.518 0.000 0.884 252 N CB 1.584 39.536 38.487 -0.891 0.000 1.332 252 N HN 0.017 nan 8.380 nan 0.000 0.498 253 G N 2.907 111.457 108.800 -0.416 0.000 2.586 253 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.218 253 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.218 253 G C -0.773 173.933 174.900 -0.324 0.000 1.216 253 G CA 1.053 45.900 45.100 -0.420 0.000 0.786 253 G HN 0.239 nan 8.290 nan 0.000 0.583 254 P HA -0.091 nan 4.420 nan 0.000 0.216 254 P C 2.076 179.310 177.300 -0.110 0.000 1.150 254 P CA 2.030 65.050 63.100 -0.132 0.000 0.843 254 P CB -0.199 31.448 31.700 -0.089 0.000 0.787 255 A N -0.771 121.977 122.820 -0.120 0.000 2.067 255 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 255 A C 1.927 179.520 177.584 0.014 0.000 1.158 255 A CA 2.044 54.054 52.037 -0.045 0.000 0.661 255 A CB -1.203 17.777 19.000 -0.033 0.000 0.801 255 A HN 0.253 nan 8.150 nan 0.000 0.452 256 V N -5.857 114.046 119.914 -0.017 0.000 3.432 256 V HA 0.609 4.727 4.120 -0.002 0.000 0.298 256 V C 1.091 177.261 176.094 0.126 0.000 1.464 256 V CA 0.650 63.027 62.300 0.130 0.000 1.046 256 V CB -0.358 31.653 31.823 0.313 0.000 0.887 256 V HN 1.410 nan 8.190 nan 0.000 0.441 257 G N -0.186 108.565 108.800 -0.081 0.000 2.138 257 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.193 257 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.193 257 G C 0.034 174.653 174.900 -0.469 0.000 0.998 257 G CA -0.045 44.973 45.100 -0.136 0.000 0.668 257 G HN 0.966 nan 8.290 nan 0.000 0.516 258 C N 1.608 120.441 119.300 -0.778 0.000 2.223 258 C HA 0.693 5.151 4.460 -0.002 0.000 0.324 258 C C 1.825 176.428 174.990 -0.645 0.000 1.196 258 C CA -0.865 57.414 59.018 -1.232 0.000 1.628 258 C CB -1.187 25.530 27.740 -1.706 0.000 2.229 258 C HN 0.350 nan 8.230 nan 0.000 0.486 259 Y N 3.105 123.143 120.300 -0.437 0.000 2.224 259 Y HA 0.083 4.632 4.550 -0.003 0.000 0.289 259 Y C 1.817 177.526 175.900 -0.318 0.000 1.146 259 Y CA 1.574 59.497 58.100 -0.294 0.000 1.182 259 Y CB -0.130 38.203 38.460 -0.212 0.000 0.983 259 Y HN 0.691 nan 8.280 nan 0.000 0.524 260 S N -0.418 115.177 115.700 -0.174 0.000 2.605 260 S HA 0.368 4.837 4.470 -0.002 0.000 0.279 260 S C -1.655 172.833 174.600 -0.187 0.000 1.166 260 S CA -0.890 57.202 58.200 -0.180 0.000 0.975 260 S CB 0.522 63.614 63.200 -0.181 0.000 1.111 260 S HN 0.244 nan 8.310 nan 0.000 0.465 261 N N 2.680 121.255 118.700 -0.208 0.000 2.342 261 N HA 0.622 5.361 4.740 -0.002 0.000 0.293 261 N C -1.117 174.327 175.510 -0.111 0.000 1.026 261 N CA -0.506 52.437 53.050 -0.178 0.000 0.857 261 N CB 1.126 39.461 38.487 -0.253 0.000 1.256 261 N HN 0.615 nan 8.380 nan 0.000 0.484 262 R N 2.196 122.645 120.500 -0.085 0.000 2.621 262 R HA 0.436 4.775 4.340 -0.002 0.000 0.292 262 R C -1.517 174.785 176.300 0.004 0.000 0.969 262 R CA -0.739 55.255 56.100 -0.177 0.000 0.887 262 R CB 1.571 31.656 30.300 -0.358 0.000 1.180 262 R HN 0.395 nan 8.270 nan 0.000 0.450 263 F N 4.566 124.403 119.950 -0.187 0.000 2.366 263 F HA 0.375 4.901 4.527 -0.002 0.000 0.366 263 F C -0.562 175.206 175.800 -0.053 0.000 1.096 263 F CA -1.238 56.729 58.000 -0.055 0.000 1.060 263 F CB 1.097 40.113 39.000 0.026 0.000 1.282 263 F HN 0.249 nan 8.300 nan 0.000 0.450 264 V N 4.064 123.869 119.914 -0.181 0.000 2.769 264 V HA 0.704 4.823 4.120 -0.002 0.000 0.312 264 V C -0.851 175.136 176.094 -0.178 0.000 1.058 264 V CA -0.977 61.221 62.300 -0.170 0.000 0.952 264 V CB 1.973 33.691 31.823 -0.175 0.000 1.019 264 V HN 0.765 nan 8.190 nan 0.000 0.445 265 R N 2.181 122.707 120.500 0.043 0.000 2.562 265 R HA 0.488 4.827 4.340 -0.002 0.000 0.298 265 R C -0.371 176.089 176.300 0.267 0.000 0.961 265 R CA -0.568 55.632 56.100 0.165 0.000 0.881 265 R CB 1.347 31.780 30.300 0.223 0.000 1.159 265 R HN 0.980 nan 8.270 nan 0.000 0.450 266 N N 3.000 121.839 118.700 0.232 0.000 2.492 266 N HA 0.164 4.903 4.740 -0.002 0.000 0.260 266 N C -0.296 175.341 175.510 0.211 0.000 1.215 266 N CA 0.209 53.392 53.050 0.223 0.000 0.923 266 N CB 0.676 39.281 38.487 0.198 0.000 1.092 266 N HN 0.403 nan 8.380 nan 0.000 0.448 267 I N -2.403 118.255 120.570 0.147 0.000 3.002 267 I HA 0.601 4.770 4.170 -0.002 0.000 0.310 267 I C -0.562 175.575 176.117 0.034 0.000 1.087 267 I CA -1.247 60.080 61.300 0.046 0.000 1.017 267 I CB 1.949 39.922 38.000 -0.044 0.000 1.226 267 I HN 0.391 nan 8.210 nan 0.000 0.443 268 D N 2.441 122.836 120.400 -0.008 0.000 2.451 268 D HA 0.147 4.786 4.640 -0.002 0.000 0.259 268 D C 0.802 177.100 176.300 -0.003 0.000 1.201 268 D CA -0.491 53.508 54.000 -0.003 0.000 1.028 268 D CB 1.006 41.797 40.800 -0.015 0.000 1.095 268 D HN 0.610 nan 8.370 nan 0.000 0.539 269 I N -0.178 120.394 120.570 0.004 0.000 2.423 269 I HA -0.202 3.966 4.170 -0.002 0.000 0.254 269 I C 0.853 176.959 176.117 -0.018 0.000 1.151 269 I CA 1.436 62.737 61.300 0.002 0.000 1.421 269 I CB -0.361 37.643 38.000 0.006 0.000 1.079 269 I HN 0.295 nan 8.210 nan 0.000 0.431 270 D N -0.074 120.308 120.400 -0.031 0.000 2.339 270 D HA 0.178 4.817 4.640 -0.002 0.000 0.217 270 D C 1.698 177.952 176.300 -0.077 0.000 1.050 270 D CA 0.922 54.895 54.000 -0.045 0.000 0.856 270 D CB 0.168 40.944 40.800 -0.040 0.000 0.922 270 D HN 0.416 nan 8.370 nan 0.000 0.518 271 G N 1.339 110.081 108.800 -0.096 0.000 2.141 271 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.242 271 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.242 271 G C 0.095 174.804 174.900 -0.319 0.000 0.982 271 G CA -0.459 44.534 45.100 -0.178 0.000 0.662 271 G HN 0.192 nan 8.290 nan 0.000 0.527 272 N N 0.150 118.718 118.700 -0.220 0.000 2.530 272 N HA 0.447 5.186 4.740 -0.002 0.000 0.273 272 N C 0.194 175.577 175.510 -0.213 0.000 1.173 272 N CA -0.001 52.917 53.050 -0.219 0.000 0.967 272 N CB 0.347 38.789 38.487 -0.075 0.000 1.109 272 N HN 0.058 nan 8.380 nan 0.000 0.453 273 F N 1.358 121.314 119.950 0.010 0.000 2.529 273 F HA 0.190 4.716 4.527 -0.002 0.000 0.365 273 F C 1.016 176.824 175.800 0.012 0.000 1.102 273 F CA -0.143 57.876 58.000 0.030 0.000 1.271 273 F CB 0.280 39.316 39.000 0.060 0.000 1.120 273 F HN 0.103 nan 8.300 nan 0.000 0.579 274 L N 2.485 123.822 121.223 0.190 0.000 2.332 274 L HA 0.401 4.740 4.340 -0.002 0.000 0.269 274 L C 0.073 176.869 176.870 -0.124 0.000 1.016 274 L CA -0.949 53.903 54.840 0.021 0.000 0.809 274 L CB 1.036 43.088 42.059 -0.011 0.000 1.280 274 L HN 0.380 nan 8.230 nan 0.000 0.447 275 D N 2.301 122.455 120.400 -0.409 0.000 3.060 275 D HA 0.389 5.027 4.640 -0.002 0.000 0.245 275 D C -0.700 174.655 176.300 -1.575 0.000 1.274 275 D CA 0.295 53.566 54.000 -1.215 0.000 0.864 275 D CB -0.035 40.039 40.800 -1.210 0.000 1.073 275 D HN 0.070 nan 8.370 nan 0.000 0.473 276 L N 0.063 120.846 121.223 -0.733 0.000 2.388 276 L HA 0.486 4.825 4.340 -0.002 0.000 0.264 276 L C 0.180 177.154 176.870 0.172 0.000 0.998 276 L CA -0.598 54.104 54.840 -0.229 0.000 0.817 276 L CB 2.225 44.294 42.059 0.015 0.000 1.338 276 L HN -0.078 nan 8.230 nan 0.000 0.414 277 S N 0.332 116.317 115.700 0.474 0.000 2.638 277 S HA 0.932 5.401 4.470 -0.002 0.000 0.274 277 S C -1.361 173.579 174.600 0.565 0.000 1.157 277 S CA -0.721 57.724 58.200 0.409 0.000 0.826 277 S CB 2.119 65.519 63.200 0.333 0.000 1.139 277 S HN 0.652 nan 8.310 nan 0.000 0.474 278 Y N -1.069 119.433 120.300 0.336 0.000 2.713 278 Y HA 0.595 5.143 4.550 -0.002 0.000 0.335 278 Y C -1.100 175.064 175.900 0.439 0.000 1.222 278 Y CA -1.154 57.175 58.100 0.382 0.000 1.061 278 Y CB 0.700 39.362 38.460 0.336 0.000 1.314 278 Y HN 0.853 nan 8.280 nan 0.000 0.453 279 N N 1.320 120.373 118.700 0.587 0.000 2.456 279 N HA 0.466 5.205 4.740 -0.002 0.000 0.288 279 N C -1.453 174.293 175.510 0.394 0.000 1.059 279 N CA -0.438 52.860 53.050 0.414 0.000 0.946 279 N CB 0.905 39.554 38.487 0.270 0.000 1.150 279 N HN 0.735 nan 8.380 nan 0.000 0.479 280 I N 2.375 123.092 120.570 0.245 0.000 2.405 280 I HA 0.332 4.500 4.170 -0.002 0.000 0.280 280 I C 0.385 176.540 176.117 0.063 0.000 1.027 280 I CA -0.736 60.663 61.300 0.164 0.000 1.161 280 I CB 1.619 39.673 38.000 0.091 0.000 1.300 280 I HN 0.491 nan 8.210 nan 0.000 0.463 281 G N 4.172 113.007 108.800 0.058 0.000 2.544 281 G HA2 0.573 4.531 3.960 -0.002 0.000 0.313 281 G HA3 0.573 4.531 3.960 -0.002 0.000 0.313 281 G C -1.230 173.689 174.900 0.031 0.000 1.316 281 G CA -0.431 44.697 45.100 0.045 0.000 0.944 281 G HN 0.526 nan 8.290 nan 0.000 0.489 282 H N 0.669 119.706 119.070 -0.056 0.000 2.489 282 H HA 0.530 5.084 4.556 -0.002 0.000 0.322 282 H C -1.040 174.192 175.328 -0.161 0.000 1.091 282 H CA 0.006 56.089 56.048 0.059 0.000 1.291 282 H CB 1.229 31.020 29.762 0.049 0.000 1.436 282 H HN 0.573 nan 8.280 nan 0.000 0.480 283 W N 0.788 122.111 121.300 0.038 0.000 2.819 283 W HA 0.503 5.161 4.660 -0.003 0.000 0.337 283 W C 0.767 177.136 176.519 -0.251 0.000 1.077 283 W CA -0.818 56.422 57.345 -0.174 0.000 1.226 283 W CB 1.457 30.841 29.460 -0.127 0.000 1.419 283 W HN 0.747 nan 8.180 nan 0.000 0.502 284 A N 1.660 124.253 122.820 -0.380 0.000 2.070 284 A HA 0.104 4.422 4.320 -0.002 0.000 0.220 284 A C 0.766 178.458 177.584 0.180 0.000 1.159 284 A CA 1.836 53.712 52.037 -0.269 0.000 0.656 284 A CB -0.445 18.326 19.000 -0.383 0.000 0.800 284 A HN 0.639 nan 8.150 nan 0.000 0.453 285 S N -3.628 112.160 115.700 0.147 0.000 2.587 285 S HA 0.430 4.898 4.470 -0.002 0.000 0.269 285 S C 0.036 174.665 174.600 0.048 0.000 1.154 285 S CA -0.109 58.164 58.200 0.121 0.000 0.824 285 S CB 0.398 63.648 63.200 0.083 0.000 1.118 285 S HN 0.436 nan 8.310 nan 0.000 0.462 286 L N 1.491 122.692 121.223 -0.036 0.000 2.156 286 L HA 0.089 4.427 4.340 -0.002 0.000 0.208 286 L C 2.079 178.862 176.870 -0.144 0.000 1.095 286 L CA 2.438 57.196 54.840 -0.136 0.000 0.770 286 L CB -0.710 41.217 42.059 -0.220 0.000 0.914 286 L HN 0.896 nan 8.230 nan 0.000 0.439 287 D N -1.676 118.676 120.400 -0.080 0.000 2.224 287 D HA -0.231 4.408 4.640 -0.002 0.000 0.205 287 D C 1.829 178.086 176.300 -0.071 0.000 0.965 287 D CA 0.814 54.774 54.000 -0.067 0.000 0.852 287 D CB -0.245 40.531 40.800 -0.040 0.000 0.947 287 D HN 0.491 nan 8.370 nan 0.000 0.494 288 Q N -0.168 119.608 119.800 -0.040 0.000 2.046 288 Q HA -0.065 4.274 4.340 -0.002 0.000 0.200 288 Q C 2.280 178.166 176.000 -0.190 0.000 0.975 288 Q CA 0.629 56.445 55.803 0.021 0.000 0.836 288 Q CB -0.134 28.716 28.738 0.187 0.000 0.896 288 Q HN 0.174 nan 8.270 nan 0.000 0.428 289 L N 1.406 122.286 121.223 -0.572 0.000 2.042 289 L HA -0.232 4.106 4.340 -0.002 0.000 0.210 289 L C 1.742 178.304 176.870 -0.514 0.000 1.076 289 L CA 1.904 56.047 54.840 -1.161 0.000 0.749 289 L CB -0.389 40.973 42.059 -1.161 0.000 0.893 289 L HN 0.189 nan 8.230 nan 0.000 0.432 290 E N -0.917 119.112 120.200 -0.285 0.000 2.058 290 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 290 E C 2.207 178.721 176.600 -0.143 0.000 0.997 290 E CA 1.184 57.497 56.400 -0.145 0.000 0.801 290 E CB -0.128 29.527 29.700 -0.076 0.000 0.746 290 E HN 0.413 nan 8.360 nan 0.000 0.450 291 R N -0.017 120.416 120.500 -0.112 0.000 2.081 291 R HA -0.160 4.179 4.340 -0.002 0.000 0.235 291 R C 1.925 178.183 176.300 -0.070 0.000 1.131 291 R CA 1.114 57.161 56.100 -0.087 0.000 0.960 291 R CB -0.833 29.457 30.300 -0.017 0.000 0.856 291 R HN 0.375 nan 8.270 nan 0.000 0.436 292 W N 2.176 123.371 121.300 -0.175 0.000 2.378 292 W HA -0.218 4.440 4.660 -0.003 0.000 0.313 292 W C 2.488 178.907 176.519 -0.167 0.000 1.197 292 W CA 2.358 59.654 57.345 -0.081 0.000 1.304 292 W CB -0.421 29.053 29.460 0.024 0.000 1.148 292 W HN 0.181 nan 8.180 nan 0.000 0.494 293 S N 0.305 115.917 115.700 -0.146 0.000 2.419 293 S HA -0.294 4.175 4.470 -0.002 0.000 0.233 293 S C 1.564 175.804 174.600 -0.600 0.000 1.016 293 S CA 1.587 59.524 58.200 -0.438 0.000 0.974 293 S CB -0.923 62.090 63.200 -0.313 0.000 0.786 293 S HN 0.695 nan 8.310 nan 0.000 0.492 294 E N 1.109 120.846 120.200 -0.772 0.000 2.452 294 E HA 0.084 4.433 4.350 -0.002 0.000 0.197 294 E C 1.634 177.655 176.600 -0.965 0.000 1.022 294 E CA 0.740 56.273 56.400 -1.445 0.000 0.890 294 E CB -0.014 28.935 29.700 -1.251 0.000 0.918 294 E HN 0.680 nan 8.360 nan 0.000 0.496 295 S N -0.695 114.631 115.700 -0.623 0.000 2.619 295 S HA 0.026 4.494 4.470 -0.002 0.000 0.238 295 S C 0.687 175.030 174.600 -0.428 0.000 1.068 295 S CA -0.554 57.376 58.200 -0.450 0.000 0.926 295 S CB -0.398 62.622 63.200 -0.300 0.000 0.864 295 S HN 0.316 nan 8.310 nan 0.000 0.493 296 H N 3.451 122.129 119.070 -0.653 0.000 2.722 296 H HA 0.272 4.827 4.556 -0.002 0.000 0.328 296 H C -1.993 173.018 175.328 -0.527 0.000 1.067 296 H CA -1.134 54.502 56.048 -0.687 0.000 1.447 296 H CB 1.631 30.683 29.762 -1.184 0.000 1.469 296 H HN 0.094 nan 8.280 nan 0.000 0.544 297 P HA -0.164 nan 4.420 nan 0.000 0.218 297 P C 1.489 178.672 177.300 -0.195 0.000 1.148 297 P CA 1.959 64.822 63.100 -0.395 0.000 0.822 297 P CB 0.111 31.562 31.700 -0.415 0.000 0.784 298 T N -3.340 111.176 114.554 -0.063 0.000 2.668 298 T HA -0.244 4.105 4.350 -0.002 0.000 0.262 298 T C 1.916 176.658 174.700 0.070 0.000 1.045 298 T CA 1.226 63.379 62.100 0.089 0.000 1.152 298 T CB -1.609 67.419 68.868 0.266 0.000 0.864 298 T HN 0.161 nan 8.240 nan 0.000 0.419 299 H N 1.499 120.499 119.070 -0.117 0.000 2.387 299 H HA 0.039 4.593 4.556 -0.002 0.000 0.299 299 H C 2.275 177.630 175.328 0.045 0.000 1.099 299 H CA 1.510 57.517 56.048 -0.068 0.000 1.315 299 H CB -0.280 29.289 29.762 -0.322 0.000 1.380 299 H HN 0.346 nan 8.280 nan 0.000 0.513 300 L N 0.121 121.322 121.223 -0.037 0.000 2.083 300 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 300 L C 2.975 179.912 176.870 0.112 0.000 1.083 300 L CA 1.146 55.996 54.840 0.017 0.000 0.752 300 L CB -0.324 41.664 42.059 -0.118 0.000 0.899 300 L HN 0.173 nan 8.230 nan 0.000 0.433 301 R N 0.885 121.412 120.500 0.046 0.000 2.073 301 R HA -0.162 4.177 4.340 -0.002 0.000 0.234 301 R C 2.366 178.725 176.300 0.098 0.000 1.134 301 R CA 1.693 57.831 56.100 0.063 0.000 0.952 301 R CB -0.260 30.058 30.300 0.030 0.000 0.850 301 R HN 0.478 nan 8.270 nan 0.000 0.433 302 I N -2.080 118.541 120.570 0.084 0.000 2.353 302 I HA -0.131 4.038 4.170 -0.002 0.000 0.248 302 I C 2.038 178.247 176.117 0.153 0.000 1.119 302 I CA 1.122 62.487 61.300 0.108 0.000 1.417 302 I CB -0.664 37.400 38.000 0.106 0.000 1.078 302 I HN 0.073 nan 8.210 nan 0.000 0.421 303 F N 3.629 123.535 119.950 -0.073 0.000 2.065 303 F HA -0.314 4.212 4.527 -0.002 0.000 0.298 303 F C 2.731 178.636 175.800 0.175 0.000 1.112 303 F CA 3.104 61.117 58.000 0.021 0.000 1.212 303 F CB -0.727 38.287 39.000 0.024 0.000 0.975 303 F HN 0.274 nan 8.300 nan 0.000 0.476 304 T N -3.211 111.443 114.554 0.165 0.000 2.821 304 T HA -0.150 4.199 4.350 -0.002 0.000 0.267 304 T C 1.910 176.671 174.700 0.101 0.000 1.046 304 T CA 1.694 63.822 62.100 0.046 0.000 1.139 304 T CB -1.229 67.701 68.868 0.104 0.000 0.871 304 T HN 0.313 nan 8.240 nan 0.000 0.454 305 T N 1.499 116.124 114.554 0.119 0.000 2.684 305 T HA -0.026 4.322 4.350 -0.002 0.000 0.267 305 T C 1.324 176.086 174.700 0.104 0.000 1.036 305 T CA 1.451 63.613 62.100 0.102 0.000 1.148 305 T CB -0.680 68.251 68.868 0.104 0.000 0.863 305 T HN 0.413 nan 8.240 nan 0.000 0.436 306 F N 1.044 121.000 119.950 0.010 0.000 2.069 306 F HA -0.107 4.419 4.527 -0.002 0.000 0.298 306 F C 1.825 177.546 175.800 -0.131 0.000 1.113 306 F CA 1.177 59.139 58.000 -0.063 0.000 1.214 306 F CB -0.528 38.427 39.000 -0.075 0.000 0.978 306 F HN 0.063 nan 8.300 nan 0.000 0.474 307 F N 0.686 120.587 119.950 -0.081 0.000 2.120 307 F HA -0.239 4.287 4.527 -0.002 0.000 0.300 307 F C 2.771 178.486 175.800 -0.140 0.000 1.095 307 F CA 2.019 59.958 58.000 -0.103 0.000 1.249 307 F CB -0.851 38.106 39.000 -0.072 0.000 0.995 307 F HN -0.083 nan 8.300 nan 0.000 0.480 308 R N -0.387 120.159 120.500 0.077 0.000 2.092 308 R HA -0.087 4.252 4.340 -0.002 0.000 0.231 308 R C 1.759 178.006 176.300 -0.087 0.000 1.119 308 R CA 1.363 57.469 56.100 0.011 0.000 0.970 308 R CB -0.398 29.920 30.300 0.030 0.000 0.864 308 R HN 0.237 nan 8.270 nan 0.000 0.440 309 V N -0.119 119.685 119.914 -0.183 0.000 3.528 309 V HA 0.159 4.278 4.120 -0.002 0.000 0.294 309 V C 1.687 177.562 176.094 -0.366 0.000 1.404 309 V CA 0.677 62.852 62.300 -0.208 0.000 1.065 309 V CB 0.803 32.548 31.823 -0.130 0.000 0.904 309 V HN 0.364 nan 8.190 nan 0.000 0.435 310 A N 0.688 123.130 122.820 -0.631 0.000 1.883 310 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 310 A C 2.356 179.689 177.584 -0.418 0.000 1.186 310 A CA 2.226 53.741 52.037 -0.870 0.000 0.624 310 A CB -0.748 17.446 19.000 -1.342 0.000 0.822 310 A HN 0.708 nan 8.150 nan 0.000 0.444 311 A N -0.960 121.697 122.820 -0.271 0.000 2.024 311 A HA 0.114 4.433 4.320 -0.002 0.000 0.220 311 A C 2.184 179.715 177.584 -0.089 0.000 1.164 311 A CA 1.878 53.839 52.037 -0.126 0.000 0.643 311 A CB -0.996 17.958 19.000 -0.078 0.000 0.806 311 A HN 0.848 nan 8.150 nan 0.000 0.451 312 G N -1.256 107.479 108.800 -0.108 0.000 3.042 312 G HA2 0.358 4.317 3.960 -0.002 0.000 0.212 312 G HA3 0.358 4.317 3.960 -0.002 0.000 0.212 312 G C 0.456 175.321 174.900 -0.058 0.000 1.166 312 G CA -0.398 44.662 45.100 -0.066 0.000 0.767 312 G HN 0.375 nan 8.290 nan 0.000 0.546 313 L N 1.557 122.728 121.223 -0.088 0.000 2.455 313 L HA 0.206 4.544 4.340 -0.002 0.000 0.272 313 L C 1.580 178.445 176.870 -0.008 0.000 1.174 313 L CA -0.192 54.619 54.840 -0.048 0.000 0.869 313 L CB 1.634 43.650 42.059 -0.072 0.000 1.130 313 L HN 0.232 nan 8.230 nan 0.000 0.474 314 S N 2.200 117.904 115.700 0.006 0.000 2.748 314 S HA 0.102 4.571 4.470 -0.002 0.000 0.241 314 S C 1.385 175.985 174.600 0.000 0.000 1.064 314 S CA -0.054 58.149 58.200 0.006 0.000 0.892 314 S CB 0.382 63.584 63.200 0.003 0.000 0.810 314 S HN 0.604 nan 8.310 nan 0.000 0.555 315 K N 0.687 121.090 120.400 0.006 0.000 2.391 315 K HA 0.374 4.692 4.320 -0.002 0.000 0.197 315 K C 0.036 176.632 176.600 -0.007 0.000 1.087 315 K CA -0.205 56.074 56.287 -0.014 0.000 1.012 315 K CB -0.500 31.996 32.500 -0.006 0.000 0.925 315 K HN 0.405 nan 8.250 nan 0.000 0.547 316 L N 2.796 124.043 121.223 0.040 0.000 2.462 316 L HA 0.075 4.414 4.340 -0.002 0.000 0.272 316 L C -0.550 176.358 176.870 0.064 0.000 1.166 316 L CA 0.483 55.364 54.840 0.068 0.000 0.880 316 L CB 0.130 42.248 42.059 0.099 0.000 1.142 316 L HN -0.006 nan 8.230 nan 0.000 0.473 317 R N 6.036 126.552 120.500 0.026 0.000 2.337 317 R HA 0.628 4.967 4.340 -0.002 0.000 0.319 317 R C -1.262 175.243 176.300 0.342 0.000 0.954 317 R CA -0.490 55.604 56.100 -0.010 0.000 0.840 317 R CB 1.089 31.026 30.300 -0.604 0.000 1.164 317 R HN 0.608 nan 8.270 nan 0.000 0.472 318 L N 4.279 125.877 121.223 0.626 0.000 2.362 318 L HA 0.668 5.007 4.340 -0.002 0.000 0.271 318 L C -0.927 176.319 176.870 0.627 0.000 1.002 318 L CA -1.116 54.041 54.840 0.530 0.000 0.818 318 L CB 1.350 43.611 42.059 0.337 0.000 1.298 318 L HN 0.613 nan 8.230 nan 0.000 0.420 319 Y N 0.075 120.522 120.300 0.245 0.000 2.702 319 Y HA 0.605 5.154 4.550 -0.002 0.000 0.336 319 Y C -1.298 174.598 175.900 -0.008 0.000 1.203 319 Y CA -1.214 56.880 58.100 -0.010 0.000 1.072 319 Y CB 1.072 39.617 38.460 0.141 0.000 1.327 319 Y HN 0.669 nan 8.280 nan 0.000 0.456 320 H N -0.172 118.782 119.070 -0.193 0.000 2.977 320 H HA 0.773 5.328 4.556 -0.002 0.000 0.350 320 H C -1.849 173.435 175.328 -0.073 0.000 1.238 320 H CA -0.930 55.020 56.048 -0.163 0.000 1.124 320 H CB 3.105 32.806 29.762 -0.101 0.000 1.866 320 H HN 0.903 nan 8.280 nan 0.000 0.550 321 E N 1.408 121.761 120.200 0.255 0.000 2.292 321 E HA 0.540 4.889 4.350 -0.002 0.000 0.272 321 E C -1.645 175.015 176.600 0.101 0.000 0.881 321 E CA -1.061 55.448 56.400 0.181 0.000 0.754 321 E CB 3.016 32.821 29.700 0.175 0.000 1.201 321 E HN 0.376 nan 8.360 nan 0.000 0.425 322 V N 1.453 121.400 119.914 0.055 0.000 2.789 322 V HA 0.640 4.759 4.120 -0.002 0.000 0.311 322 V C -0.507 175.706 176.094 0.198 0.000 1.073 322 V CA -0.712 61.636 62.300 0.079 0.000 0.921 322 V CB 1.942 33.781 31.823 0.027 0.000 1.009 322 V HN 0.833 nan 8.190 nan 0.000 0.426 323 S N 1.320 117.170 115.700 0.250 0.000 2.588 323 S HA 0.886 5.354 4.470 -0.002 0.000 0.275 323 S C -0.737 173.705 174.600 -0.264 0.000 1.130 323 S CA -0.730 57.555 58.200 0.142 0.000 0.855 323 S CB 2.288 65.554 63.200 0.111 0.000 1.116 323 S HN 1.103 nan 8.310 nan 0.000 0.472 324 V N -0.379 119.256 119.914 -0.466 0.000 2.962 324 V HA 0.933 5.052 4.120 -0.002 0.000 0.313 324 V C -1.718 173.904 176.094 -0.786 0.000 1.099 324 V CA -1.000 60.902 62.300 -0.665 0.000 0.971 324 V CB 1.266 32.922 31.823 -0.278 0.000 1.028 324 V HN 0.790 nan 8.190 nan 0.000 0.430 325 F N -0.495 119.554 119.950 0.166 0.000 2.601 325 F HA 0.647 5.173 4.527 -0.002 0.000 0.309 325 F C -0.219 175.652 175.800 0.118 0.000 1.089 325 F CA -0.919 57.169 58.000 0.147 0.000 0.940 325 F CB 1.022 40.107 39.000 0.142 0.000 1.273 325 F HN 0.445 nan 8.300 nan 0.000 0.450 326 D N 0.835 121.403 120.400 0.279 0.000 2.400 326 D HA 0.275 4.914 4.640 -0.002 0.000 0.238 326 D C 1.145 177.560 176.300 0.192 0.000 1.157 326 D CA 0.473 54.590 54.000 0.195 0.000 0.889 326 D CB 1.150 42.038 40.800 0.147 0.000 1.199 326 D HN 0.703 nan 8.370 nan 0.000 0.436 327 A N 2.051 124.967 122.820 0.160 0.000 1.927 327 A HA -0.218 4.101 4.320 -0.002 0.000 0.220 327 A C 1.987 179.620 177.584 0.082 0.000 1.185 327 A CA 2.460 54.578 52.037 0.135 0.000 0.639 327 A CB -0.797 18.284 19.000 0.134 0.000 0.820 327 A HN 0.602 nan 8.150 nan 0.000 0.451 328 A N -1.056 121.806 122.820 0.071 0.000 2.119 328 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 328 A C 1.151 178.740 177.584 0.010 0.000 1.153 328 A CA 1.387 53.445 52.037 0.035 0.000 0.692 328 A CB -0.245 18.778 19.000 0.038 0.000 0.799 328 A HN 0.416 nan 8.150 nan 0.000 0.458 329 D N 0.125 120.546 120.400 0.035 0.000 2.395 329 D HA 0.144 4.783 4.640 -0.002 0.000 0.226 329 D C -0.160 176.070 176.300 -0.117 0.000 1.146 329 D CA 0.346 54.351 54.000 0.008 0.000 0.830 329 D CB 0.236 41.106 40.800 0.117 0.000 0.958 329 D HN 0.581 nan 8.370 nan 0.000 0.501 330 Q N 0.644 120.337 119.800 -0.178 0.000 2.347 330 Q HA 0.608 4.947 4.340 -0.002 0.000 0.271 330 Q C -0.929 174.782 176.000 -0.482 0.000 1.064 330 Q CA -0.625 54.923 55.803 -0.425 0.000 0.800 330 Q CB 3.300 31.827 28.738 -0.352 0.000 1.304 330 Q HN 0.059 nan 8.270 nan 0.000 0.438 331 L N 2.374 123.184 121.223 -0.688 0.000 2.439 331 L HA 0.542 4.881 4.340 -0.002 0.000 0.270 331 L C -2.035 174.464 176.870 -0.618 0.000 0.972 331 L CA -0.680 53.862 54.840 -0.496 0.000 0.836 331 L CB 1.242 43.135 42.059 -0.278 0.000 1.255 331 L HN 0.649 nan 8.230 nan 0.000 0.404 332 Y N 3.165 123.409 120.300 -0.092 0.000 2.426 332 Y HA 0.485 5.034 4.550 -0.002 0.000 0.325 332 Y C -0.373 175.371 175.900 -0.260 0.000 0.989 332 Y CA -0.726 57.260 58.100 -0.189 0.000 1.284 332 Y CB 1.476 39.881 38.460 -0.092 0.000 1.104 332 Y HN 0.485 nan 8.280 nan 0.000 0.481 333 E N 2.769 122.840 120.200 -0.215 0.000 2.187 333 E HA 0.488 4.837 4.350 -0.002 0.000 0.268 333 E C -1.611 174.880 176.600 -0.182 0.000 0.896 333 E CA -1.017 55.352 56.400 -0.052 0.000 0.766 333 E CB 1.881 31.717 29.700 0.226 0.000 1.142 333 E HN 0.484 nan 8.360 nan 0.000 0.408 334 Y N 1.908 122.385 120.300 0.295 0.000 2.361 334 Y HA 0.445 4.994 4.550 -0.002 0.000 0.337 334 Y C -0.223 175.782 175.900 0.174 0.000 0.965 334 Y CA -0.764 57.491 58.100 0.258 0.000 1.091 334 Y CB 1.241 39.762 38.460 0.102 0.000 1.182 334 Y HN 0.334 nan 8.280 nan 0.000 0.450 335 I N 3.704 124.450 120.570 0.294 0.000 2.382 335 I HA 0.287 4.456 4.170 -0.002 0.000 0.286 335 I C -0.371 175.832 176.117 0.142 0.000 1.002 335 I CA -0.827 60.552 61.300 0.133 0.000 1.135 335 I CB 1.192 39.172 38.000 -0.033 0.000 1.288 335 I HN 0.679 nan 8.210 nan 0.000 0.448 336 N N 2.726 121.479 118.700 0.088 0.000 2.708 336 N HA -0.162 4.576 4.740 -0.002 0.000 0.249 336 N C -0.560 174.977 175.510 0.045 0.000 1.097 336 N CA 0.575 53.660 53.050 0.059 0.000 0.710 336 N CB -1.260 37.259 38.487 0.054 0.000 1.032 336 N HN 0.528 nan 8.380 nan 0.000 0.551 337 C N 0.537 119.855 119.300 0.030 0.000 2.382 337 C HA 0.368 4.826 4.460 -0.002 0.000 0.363 337 C C 1.182 176.036 174.990 -0.227 0.000 1.213 337 C CA -0.884 58.076 59.018 -0.097 0.000 2.363 337 C CB 0.311 28.009 27.740 -0.070 0.000 2.397 337 C HN 0.549 nan 8.230 nan 0.000 0.573 338 H N 0.436 119.292 119.070 -0.357 0.000 2.790 338 H HA 0.197 4.752 4.556 -0.002 0.000 0.358 338 H C -2.279 172.864 175.328 -0.308 0.000 1.103 338 H CA -1.507 54.312 56.048 -0.381 0.000 1.426 338 H CB -0.385 28.975 29.762 -0.670 0.000 1.424 338 H HN 0.305 nan 8.280 nan 0.000 0.599 339 P HA -0.127 nan 4.420 nan 0.000 0.219 339 P C 1.266 178.467 177.300 -0.166 0.000 1.144 339 P CA 2.184 65.203 63.100 -0.135 0.000 0.806 339 P CB 0.015 31.676 31.700 -0.065 0.000 0.771 340 G N -1.998 106.797 108.800 -0.008 0.000 3.042 340 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.212 340 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.212 340 G C 0.188 174.920 174.900 -0.280 0.000 1.166 340 G CA 0.048 45.114 45.100 -0.056 0.000 0.767 340 G HN 0.174 nan 8.290 nan 0.000 0.546 341 T N 1.645 115.796 114.554 -0.672 0.000 2.769 341 T HA 0.447 4.796 4.350 -0.002 0.000 0.293 341 T C 1.493 175.755 174.700 -0.729 0.000 0.931 341 T CA 0.488 62.121 62.100 -0.778 0.000 1.139 341 T CB 0.899 69.216 68.868 -0.917 0.000 0.881 341 T HN 0.630 nan 8.240 nan 0.000 0.532 342 G N 4.148 112.640 108.800 -0.514 0.000 2.690 342 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.334 342 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.334 342 G C 1.022 175.632 174.900 -0.483 0.000 1.250 342 G CA 0.540 45.363 45.100 -0.462 0.000 0.994 342 G HN 0.573 nan 8.290 nan 0.000 0.549 343 M N 1.180 120.480 119.600 -0.501 0.000 2.619 343 M HA 0.308 4.787 4.480 -0.002 0.000 0.251 343 M C 2.529 178.557 176.300 -0.453 0.000 1.106 343 M CA 0.553 55.549 55.300 -0.507 0.000 1.086 343 M CB -1.058 31.216 32.600 -0.544 0.000 1.465 343 M HN 0.431 nan 8.290 nan 0.000 0.506 344 L N -1.141 119.718 121.223 -0.607 0.000 2.109 344 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 344 L C 2.625 179.302 176.870 -0.322 0.000 1.086 344 L CA 0.897 55.447 54.840 -0.483 0.000 0.760 344 L CB -0.572 41.112 42.059 -0.625 0.000 0.910 344 L HN 0.267 nan 8.230 nan 0.000 0.437 345 R N 0.389 120.702 120.500 -0.312 0.000 2.096 345 R HA -0.202 4.137 4.340 -0.002 0.000 0.240 345 R C 1.299 177.502 176.300 -0.161 0.000 1.139 345 R CA 2.207 58.182 56.100 -0.207 0.000 0.952 345 R CB -0.036 30.152 30.300 -0.186 0.000 0.854 345 R HN 0.328 nan 8.270 nan 0.000 0.436 346 D N -0.455 119.840 120.400 -0.176 0.000 2.367 346 D HA 0.140 4.778 4.640 -0.002 0.000 0.207 346 D C -0.185 176.021 176.300 -0.157 0.000 1.034 346 D CA 0.340 54.269 54.000 -0.118 0.000 0.861 346 D CB 0.358 41.159 40.800 0.001 0.000 0.943 346 D HN 0.275 nan 8.370 nan 0.000 0.515 347 A N 1.377 124.067 122.820 -0.215 0.000 2.566 347 A HA 0.230 4.549 4.320 -0.002 0.000 0.245 347 A C 0.700 178.226 177.584 -0.096 0.000 1.056 347 A CA -0.176 51.761 52.037 -0.166 0.000 0.757 347 A CB 0.025 18.931 19.000 -0.156 0.000 0.979 347 A HN 0.122 nan 8.150 nan 0.000 0.508 348 V N 3.064 122.941 119.914 -0.062 0.000 2.530 348 V HA 0.565 4.683 4.120 -0.002 0.000 0.282 348 V C 0.635 176.712 176.094 -0.028 0.000 1.048 348 V CA 0.035 62.313 62.300 -0.036 0.000 0.997 348 V CB 0.301 32.114 31.823 -0.018 0.000 0.987 348 V HN 1.220 nan 8.190 nan 0.000 0.477 349 T N 2.576 117.114 114.554 -0.026 0.000 2.813 349 T HA 0.228 4.576 4.350 -0.002 0.000 0.297 349 T C 1.127 175.823 174.700 -0.007 0.000 1.036 349 T CA 0.441 62.530 62.100 -0.019 0.000 1.044 349 T CB 0.700 69.556 68.868 -0.020 0.000 0.993 349 T HN 0.771 nan 8.240 nan 0.000 0.535 350 I N 1.087 121.656 120.570 -0.001 0.000 2.227 350 I HA -0.118 4.051 4.170 -0.002 0.000 0.250 350 I C 1.287 177.407 176.117 0.006 0.000 1.087 350 I CA 2.186 63.489 61.300 0.006 0.000 1.352 350 I CB -0.490 37.515 38.000 0.008 0.000 1.043 350 I HN 0.943 nan 8.210 nan 0.000 0.425 351 A N -0.104 122.718 122.820 0.002 0.000 2.411 351 A HA 0.698 5.016 4.320 -0.002 0.000 0.285 351 A C -0.394 177.190 177.584 -0.000 0.000 1.129 351 A CA -0.487 51.552 52.037 0.003 0.000 0.736 351 A CB 0.856 19.858 19.000 0.004 0.000 1.186 351 A HN 0.218 nan 8.150 nan 0.000 0.445 352 E N 0.000 120.200 120.200 -0.000 0.000 2.725 352 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 352 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 352 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 352 E HN 0.000 nan 8.360 nan 0.000 0.440