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 1yx2_1_B DATA FIRST_RESID 2 DATA SEQUENCE LKRTPLFDLY KEYGGKTIDF GGWELPVQFS SIKKEHEAVR TAAGLFDVSH DATA SEQUENCE XGEVEVSGND SLSFLQRLXT NDVSALTPGR AQYTAXCYPD GGTVDDLLIY DATA SEQUENCE QKGENRYLLV INASNIDKDL AWXKEHAAGD VQIDNQSDQI ALLAVQGPKA DATA SEQUENCE EAILKNLTDA DVSALKPFAF IDEADISGRK ALISRTGYTG EDGYEIYCRS DATA SEQUENCE DDAXHIWKKI IDAGDAYGLI PCGLGARDTL RFEANIPLYG QELTRDITPI DATA SEQUENCE EAGIGFAVKH KKESDFFGKS VLSEQKENGA KRKLVGLEXI EKGIPRHGYE DATA SEQUENCE VFQNGKSVGK VTTGTQSPTL GKNVGLALID SETSEIGTVV DVEIRKKLVK DATA SEQUENCE AKVVKTPFYK R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.706 176.870 -0.273 0.000 1.165 2 L CA 0.000 54.745 54.840 -0.159 0.000 0.813 2 L CB 0.000 42.006 42.059 -0.088 0.000 0.961 3 K N 1.590 121.745 120.400 -0.409 0.000 2.237 3 K HA 0.531 4.851 4.320 0.000 0.000 0.270 3 K C -0.778 175.539 176.600 -0.473 0.000 1.015 3 K CA -0.441 55.425 56.287 -0.703 0.000 0.949 3 K CB 0.933 32.530 32.500 -1.505 0.000 0.976 3 K HN 0.416 nan 8.250 nan 0.000 0.472 4 R N 0.582 120.850 120.500 -0.386 0.000 2.686 4 R HA 0.211 4.551 4.340 0.000 0.000 0.286 4 R C -0.247 176.167 176.300 0.190 0.000 0.969 4 R CA -0.731 55.334 56.100 -0.059 0.000 0.898 4 R CB 1.892 32.014 30.300 -0.296 0.000 1.183 4 R HN 0.725 nan 8.270 nan 0.000 0.456 5 T N -1.286 113.528 114.554 0.435 0.000 2.849 5 T HA 0.204 4.554 4.350 0.000 0.000 0.284 5 T C -1.478 173.327 174.700 0.175 0.000 1.004 5 T CA -1.528 60.806 62.100 0.390 0.000 1.021 5 T CB 0.827 69.913 68.868 0.363 0.000 1.013 5 T HN 0.306 nan 8.240 nan 0.000 0.527 6 P HA -0.037 nan 4.420 nan 0.000 0.222 6 P C 1.219 178.507 177.300 -0.020 0.000 1.142 6 P CA 0.534 63.669 63.100 0.058 0.000 0.788 6 P CB -0.050 31.692 31.700 0.069 0.000 0.767 7 L N -2.608 118.568 121.223 -0.078 0.000 2.558 7 L HA 0.072 4.412 4.340 0.000 0.000 0.225 7 L C 2.063 178.546 176.870 -0.645 0.000 1.128 7 L CA 0.453 55.110 54.840 -0.305 0.000 0.868 7 L CB -1.706 40.173 42.059 -0.300 0.000 1.006 7 L HN -0.049 nan 8.230 nan 0.000 0.454 8 F N 2.071 121.611 119.950 -0.683 0.000 2.065 8 F HA -0.290 4.237 4.527 0.000 0.000 0.298 8 F C 2.089 177.494 175.800 -0.658 0.000 1.112 8 F CA 1.865 59.290 58.000 -0.957 0.000 1.212 8 F CB 0.069 38.829 39.000 -0.400 0.000 0.975 8 F HN 0.190 nan 8.300 nan 0.000 0.476 9 D N 0.552 120.750 120.400 -0.338 0.000 2.311 9 D HA -0.191 4.449 4.640 0.000 0.000 0.212 9 D C 2.161 178.276 176.300 -0.308 0.000 0.972 9 D CA 1.128 54.966 54.000 -0.270 0.000 0.887 9 D CB -0.491 40.266 40.800 -0.073 0.000 0.915 9 D HN 0.379 nan 8.370 nan 0.000 0.497 10 L N -0.394 120.598 121.223 -0.385 0.000 2.056 10 L HA -0.157 4.183 4.340 0.000 0.000 0.207 10 L C 2.151 179.022 176.870 0.001 0.000 1.078 10 L CA 1.324 56.028 54.840 -0.227 0.000 0.749 10 L CB -0.463 41.290 42.059 -0.509 0.000 0.901 10 L HN 0.070 nan 8.230 nan 0.000 0.433 11 Y N -0.139 120.038 120.300 -0.206 0.000 2.128 11 Y HA -0.357 4.193 4.550 0.000 0.000 0.284 11 Y C 2.738 178.650 175.900 0.020 0.000 1.154 11 Y CA 1.362 59.422 58.100 -0.067 0.000 1.149 11 Y CB -0.321 37.969 38.460 -0.282 0.000 0.976 11 Y HN 0.202 nan 8.280 nan 0.000 0.505 12 K N 1.106 121.530 120.400 0.041 0.000 2.032 12 K HA -0.262 4.058 4.320 0.000 0.000 0.209 12 K C 1.891 178.506 176.600 0.026 0.000 1.048 12 K CA 2.109 58.402 56.287 0.010 0.000 0.927 12 K CB -0.183 32.285 32.500 -0.052 0.000 0.712 12 K HN 0.543 nan 8.250 nan 0.000 0.441 13 E N -1.049 119.135 120.200 -0.027 0.000 2.268 13 E HA -0.205 4.145 4.350 0.000 0.000 0.195 13 E C 1.111 177.553 176.600 -0.263 0.000 0.995 13 E CA 1.166 57.462 56.400 -0.172 0.000 0.836 13 E CB -0.235 29.294 29.700 -0.285 0.000 0.763 13 E HN 0.485 nan 8.360 nan 0.000 0.491 14 Y N 0.310 120.714 120.300 0.174 0.000 2.462 14 Y HA 0.315 4.865 4.550 0.000 0.000 0.261 14 Y C 1.370 177.467 175.900 0.330 0.000 1.146 14 Y CA 0.256 58.502 58.100 0.243 0.000 1.283 14 Y CB 1.166 39.800 38.460 0.291 0.000 1.090 14 Y HN 0.208 nan 8.280 nan 0.000 0.526 15 G N 0.611 109.612 108.800 0.335 0.000 2.203 15 G HA2 -0.194 3.766 3.960 0.000 0.000 0.231 15 G HA3 -0.194 3.766 3.960 0.000 0.000 0.231 15 G C 0.443 175.419 174.900 0.127 0.000 1.058 15 G CA -0.176 45.041 45.100 0.196 0.000 0.781 15 G HN 0.671 nan 8.290 nan 0.000 0.496 16 G N 0.372 109.191 108.800 0.033 0.000 2.334 16 G HA2 0.461 4.421 3.960 0.000 0.000 0.261 16 G HA3 0.461 4.421 3.960 0.000 0.000 0.261 16 G C 0.300 174.985 174.900 -0.359 0.000 1.257 16 G CA -0.335 44.421 45.100 -0.573 0.000 0.935 16 G HN 0.290 nan 8.290 nan 0.000 0.480 17 K N 3.078 123.250 120.400 -0.379 0.000 2.250 17 K HA 0.200 4.521 4.320 0.000 0.000 0.280 17 K C 0.323 176.789 176.600 -0.223 0.000 1.098 17 K CA -0.211 55.950 56.287 -0.211 0.000 0.916 17 K CB 1.072 33.487 32.500 -0.142 0.000 1.209 17 K HN 0.339 nan 8.250 nan 0.000 0.461 18 T N 3.895 118.370 114.554 -0.131 0.000 2.869 18 T HA 0.467 4.817 4.350 0.000 0.000 0.295 18 T C 0.604 175.299 174.700 -0.007 0.000 0.987 18 T CA -0.447 61.615 62.100 -0.064 0.000 1.109 18 T CB 0.237 69.157 68.868 0.086 0.000 0.932 18 T HN 0.540 nan 8.240 nan 0.000 0.518 19 I N 0.229 120.805 120.570 0.010 0.000 3.206 19 I HA 0.705 4.875 4.170 0.000 0.000 0.313 19 I C -0.751 175.428 176.117 0.104 0.000 1.103 19 I CA -1.261 60.071 61.300 0.053 0.000 0.985 19 I CB 1.974 40.008 38.000 0.056 0.000 1.240 19 I HN 0.282 nan 8.210 nan 0.000 0.464 20 D N 2.209 122.674 120.400 0.108 0.000 2.347 20 D HA 0.308 4.949 4.640 0.000 0.000 0.235 20 D C -1.632 174.776 176.300 0.180 0.000 1.149 20 D CA 0.124 54.200 54.000 0.125 0.000 0.850 20 D CB 0.659 41.504 40.800 0.075 0.000 1.061 20 D HN 0.517 nan 8.370 nan 0.000 0.487 21 F N 3.409 123.373 119.950 0.024 0.000 2.513 21 F HA 0.440 4.967 4.527 0.000 0.000 0.358 21 F C 0.980 176.787 175.800 0.012 0.000 1.118 21 F CA -0.130 57.862 58.000 -0.013 0.000 1.037 21 F CB 1.159 40.110 39.000 -0.081 0.000 1.276 21 F HN 0.532 nan 8.300 nan 0.000 0.446 22 G N 3.247 111.935 108.800 -0.186 0.000 2.198 22 G HA2 -0.007 3.953 3.960 0.000 0.000 0.260 22 G HA3 -0.007 3.953 3.960 0.000 0.000 0.260 22 G C 1.077 176.139 174.900 0.270 0.000 1.025 22 G CA 0.471 45.577 45.100 0.009 0.000 0.769 22 G HN 2.163 nan 8.290 nan 0.000 0.507 23 G N -3.106 105.804 108.800 0.184 0.000 2.176 23 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 23 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 23 G C 0.195 175.152 174.900 0.094 0.000 0.979 23 G CA 0.589 45.766 45.100 0.127 0.000 0.641 23 G HN 1.183 nan 8.290 nan 0.000 0.530 24 W N 1.450 122.768 121.300 0.029 0.000 2.606 24 W HA 0.607 5.267 4.660 0.000 0.000 0.332 24 W C 0.365 176.904 176.519 0.034 0.000 1.052 24 W CA -0.875 56.487 57.345 0.029 0.000 1.223 24 W CB 0.962 30.422 29.460 -0.000 0.000 1.383 24 W HN 0.345 nan 8.180 nan 0.000 0.524 25 E N 2.870 123.217 120.200 0.245 0.000 2.089 25 E HA 0.594 4.944 4.350 0.000 0.000 0.284 25 E C -1.097 175.716 176.600 0.356 0.000 1.023 25 E CA -0.357 56.188 56.400 0.242 0.000 0.819 25 E CB 0.754 30.561 29.700 0.178 0.000 1.076 25 E HN 0.425 nan 8.360 nan 0.000 0.396 26 L N 4.114 125.452 121.223 0.193 0.000 2.371 26 L HA 0.519 4.859 4.340 0.000 0.000 0.262 26 L C -2.382 174.366 176.870 -0.204 0.000 1.006 26 L CA -2.862 51.997 54.840 0.032 0.000 0.818 26 L CB 2.680 44.719 42.059 -0.033 0.000 1.354 26 L HN 0.538 nan 8.230 nan 0.000 0.415 27 P HA 0.057 nan 4.420 nan 0.000 0.276 27 P C 0.607 177.690 177.300 -0.361 0.000 1.235 27 P CA -0.303 62.443 63.100 -0.591 0.000 0.772 27 P CB 1.313 32.310 31.700 -1.172 0.000 0.871 28 V N 1.052 120.807 119.914 -0.264 0.000 2.871 28 V HA -0.053 4.067 4.120 0.000 0.000 0.256 28 V C 0.962 176.977 176.094 -0.132 0.000 1.082 28 V CA 1.117 63.321 62.300 -0.160 0.000 1.105 28 V CB -1.603 30.164 31.823 -0.093 0.000 0.713 28 V HN 0.727 nan 8.190 nan 0.000 0.473 29 Q N -2.486 117.178 119.800 -0.227 0.000 2.702 29 Q HA 0.424 4.765 4.340 0.000 0.000 0.289 29 Q C -0.795 175.020 176.000 -0.308 0.000 0.923 29 Q CA -0.712 55.010 55.803 -0.136 0.000 0.787 29 Q CB 0.963 29.674 28.738 -0.044 0.000 1.476 29 Q HN 0.024 nan 8.270 nan 0.000 0.402 30 F N 0.295 120.223 119.950 -0.037 0.000 2.537 30 F HA 0.125 4.652 4.527 0.000 0.000 0.277 30 F C 2.066 177.870 175.800 0.006 0.000 1.013 30 F CA 1.223 59.221 58.000 -0.004 0.000 1.332 30 F CB 0.583 39.601 39.000 0.030 0.000 1.108 30 F HN 0.755 nan 8.300 nan 0.000 0.679 31 S N -0.700 115.118 115.700 0.196 0.000 2.860 31 S HA 0.289 4.759 4.470 0.000 0.000 0.181 31 S C 0.593 175.228 174.600 0.059 0.000 0.763 31 S CA 0.385 58.646 58.200 0.102 0.000 0.829 31 S CB -0.262 62.987 63.200 0.081 0.000 0.793 31 S HN 0.165 nan 8.310 nan 0.000 0.614 32 S N -0.609 115.122 115.700 0.052 0.000 2.569 32 S HA 0.606 5.076 4.470 0.000 0.000 0.280 32 S C 0.621 175.245 174.600 0.040 0.000 1.111 32 S CA -0.882 57.338 58.200 0.033 0.000 0.887 32 S CB 0.881 64.095 63.200 0.022 0.000 1.095 32 S HN 0.367 nan 8.310 nan 0.000 0.476 33 I N 1.773 122.361 120.570 0.031 0.000 2.163 33 I HA -0.188 3.982 4.170 0.000 0.000 0.243 33 I C 2.556 178.712 176.117 0.064 0.000 1.085 33 I CA 1.358 62.686 61.300 0.046 0.000 1.347 33 I CB -0.329 37.686 38.000 0.026 0.000 1.044 33 I HN 0.752 nan 8.210 nan 0.000 0.408 34 K N 0.714 121.132 120.400 0.030 0.000 2.063 34 K HA -0.261 4.059 4.320 0.000 0.000 0.208 34 K C 2.138 178.771 176.600 0.056 0.000 1.048 34 K CA 1.576 57.876 56.287 0.022 0.000 0.928 34 K CB -0.183 32.310 32.500 -0.012 0.000 0.713 34 K HN 0.228 nan 8.250 nan 0.000 0.442 35 K N 1.690 122.115 120.400 0.043 0.000 1.985 35 K HA -0.208 4.112 4.320 0.000 0.000 0.210 35 K C 1.805 178.428 176.600 0.039 0.000 1.047 35 K CA 1.880 58.188 56.287 0.036 0.000 0.932 35 K CB 0.029 32.545 32.500 0.026 0.000 0.716 35 K HN 0.104 nan 8.250 nan 0.000 0.439 36 E N -0.755 119.469 120.200 0.040 0.000 2.058 36 E HA -0.261 4.089 4.350 0.000 0.000 0.194 36 E C 2.078 178.701 176.600 0.038 0.000 0.997 36 E CA 1.696 58.098 56.400 0.004 0.000 0.801 36 E CB -0.258 29.443 29.700 0.002 0.000 0.746 36 E HN 0.478 nan 8.360 nan 0.000 0.450 37 H N 0.752 119.828 119.070 0.009 0.000 2.321 37 H HA -0.156 4.400 4.556 0.000 0.000 0.295 37 H C 1.984 177.300 175.328 -0.019 0.000 1.102 37 H CA 1.844 57.899 56.048 0.011 0.000 1.266 37 H CB 0.270 30.034 29.762 0.003 0.000 1.363 37 H HN 0.025 nan 8.280 nan 0.000 0.492 38 E N 0.004 120.294 120.200 0.149 0.000 2.150 38 E HA -0.098 4.252 4.350 0.000 0.000 0.193 38 E C 2.377 178.983 176.600 0.011 0.000 0.985 38 E CA 0.801 57.249 56.400 0.080 0.000 0.814 38 E CB -0.379 29.360 29.700 0.067 0.000 0.752 38 E HN 0.634 nan 8.360 nan 0.000 0.466 39 A N 0.784 123.599 122.820 -0.008 0.000 1.933 39 A HA -0.125 4.195 4.320 0.000 0.000 0.218 39 A C 2.557 180.113 177.584 -0.047 0.000 1.175 39 A CA 1.311 53.328 52.037 -0.034 0.000 0.628 39 A CB -0.480 18.483 19.000 -0.062 0.000 0.814 39 A HN 0.138 nan 8.150 nan 0.000 0.444 40 V N -0.015 119.861 119.914 -0.065 0.000 2.379 40 V HA -0.159 3.961 4.120 0.000 0.000 0.245 40 V C 2.594 178.637 176.094 -0.085 0.000 1.044 40 V CA 1.630 63.895 62.300 -0.058 0.000 1.036 40 V CB -0.735 31.075 31.823 -0.021 0.000 0.664 40 V HN 0.435 nan 8.190 nan 0.000 0.453 41 R N -0.281 120.137 120.500 -0.136 0.000 2.152 41 R HA -0.084 4.257 4.340 0.000 0.000 0.232 41 R C 1.916 178.207 176.300 -0.015 0.000 1.117 41 R CA 1.637 57.666 56.100 -0.119 0.000 0.981 41 R CB -0.512 29.703 30.300 -0.141 0.000 0.870 41 R HN 0.470 nan 8.270 nan 0.000 0.451 42 T N -1.582 112.968 114.554 -0.007 0.000 3.010 42 T HA 0.380 4.730 4.350 0.000 0.000 0.253 42 T C 0.603 175.316 174.700 0.022 0.000 0.939 42 T CA 0.403 62.515 62.100 0.019 0.000 0.910 42 T CB 0.669 69.551 68.868 0.022 0.000 1.226 42 T HN 0.290 nan 8.240 nan 0.000 0.508 43 A N 1.288 124.114 122.820 0.009 0.000 2.446 43 A HA 0.971 5.291 4.320 0.000 0.000 0.199 43 A C -0.544 177.039 177.584 -0.002 0.000 1.677 43 A CA 0.368 52.416 52.037 0.019 0.000 1.600 43 A CB -0.003 19.008 19.000 0.018 0.000 1.583 43 A HN 0.495 nan 8.150 nan 0.000 0.551 44 A N -1.732 121.072 122.820 -0.027 0.000 2.606 44 A HA 0.702 5.022 4.320 0.000 0.000 0.293 44 A C -0.340 177.181 177.584 -0.105 0.000 1.082 44 A CA 0.001 52.005 52.037 -0.055 0.000 0.685 44 A CB 1.027 19.984 19.000 -0.071 0.000 1.284 44 A HN 1.984 nan 8.150 nan 0.000 0.408 45 G N -0.029 108.700 108.800 -0.119 0.000 2.638 45 G HA2 0.578 4.538 3.960 0.000 0.000 0.302 45 G HA3 0.578 4.538 3.960 0.000 0.000 0.302 45 G C -1.461 173.250 174.900 -0.315 0.000 1.365 45 G CA -0.430 44.511 45.100 -0.266 0.000 0.987 45 G HN 0.820 nan 8.290 nan 0.000 0.495 46 L N 1.878 122.776 121.223 -0.542 0.000 2.287 46 L HA 0.684 5.024 4.340 0.000 0.000 0.287 46 L C -1.217 175.305 176.870 -0.581 0.000 1.022 46 L CA -0.812 53.690 54.840 -0.564 0.000 0.814 46 L CB 0.911 42.416 42.059 -0.923 0.000 1.217 46 L HN 0.414 nan 8.230 nan 0.000 0.420 47 F N 2.308 122.167 119.950 -0.151 0.000 2.482 47 F HA 0.261 4.788 4.527 0.000 0.000 0.331 47 F C 0.179 176.103 175.800 0.207 0.000 1.115 47 F CA -0.838 57.195 58.000 0.056 0.000 0.955 47 F CB 1.535 40.558 39.000 0.038 0.000 1.136 47 F HN 0.383 nan 8.300 nan 0.000 0.452 48 D N 2.611 123.370 120.400 0.599 0.000 2.365 48 D HA 0.156 4.796 4.640 0.000 0.000 0.237 48 D C -0.284 176.187 176.300 0.284 0.000 1.190 48 D CA 0.337 54.629 54.000 0.487 0.000 0.867 48 D CB 1.432 42.518 40.800 0.478 0.000 1.050 48 D HN 0.370 nan 8.370 nan 0.000 0.491 49 V N 3.471 123.485 119.914 0.165 0.000 2.854 49 V HA 0.129 4.249 4.120 0.000 0.000 0.366 49 V C 0.856 176.939 176.094 -0.018 0.000 1.322 49 V CA -0.057 62.273 62.300 0.049 0.000 1.243 49 V CB -0.093 31.720 31.823 -0.017 0.000 1.337 49 V HN 0.517 nan 8.190 nan 0.000 0.585 50 S N 0.020 115.738 115.700 0.031 0.000 2.515 50 S HA -0.009 4.461 4.470 0.000 0.000 0.231 50 S C 0.999 175.524 174.600 -0.126 0.000 0.987 50 S CA 0.347 58.549 58.200 0.002 0.000 0.936 50 S CB -0.408 62.851 63.200 0.099 0.000 0.766 50 S HN 0.892 nan 8.310 nan 0.000 0.528 54 E N 0.066 120.291 120.200 0.042 0.000 2.216 54 E HA 0.564 4.914 4.350 0.000 0.000 0.260 54 E C -0.633 175.989 176.600 0.037 0.000 0.880 54 E CA -0.568 55.857 56.400 0.041 0.000 0.765 54 E CB 2.566 32.294 29.700 0.047 0.000 1.174 54 E HN 0.377 nan 8.360 nan 0.000 0.417 55 V N 2.827 122.765 119.914 0.041 0.000 2.407 55 V HA 0.309 4.429 4.120 0.000 0.000 0.291 55 V C -0.265 175.867 176.094 0.063 0.000 1.018 55 V CA -0.892 61.442 62.300 0.056 0.000 0.842 55 V CB 1.598 33.464 31.823 0.071 0.000 0.996 55 V HN 0.627 nan 8.190 nan 0.000 0.426 56 E N 4.381 124.614 120.200 0.055 0.000 2.200 56 E HA 0.568 4.918 4.350 0.000 0.000 0.283 56 E C -1.353 175.301 176.600 0.090 0.000 1.015 56 E CA -0.363 56.076 56.400 0.065 0.000 0.819 56 E CB 1.629 31.350 29.700 0.035 0.000 1.081 56 E HN 0.463 nan 8.360 nan 0.000 0.397 57 V N 4.926 124.925 119.914 0.143 0.000 2.444 57 V HA 0.461 4.581 4.120 0.000 0.000 0.294 57 V C -0.327 175.879 176.094 0.186 0.000 1.022 57 V CA -0.405 61.990 62.300 0.159 0.000 0.850 57 V CB 1.141 33.103 31.823 0.233 0.000 0.992 57 V HN 0.849 nan 8.190 nan 0.000 0.426 58 S N 2.731 118.491 115.700 0.100 0.000 2.732 58 S HA 1.038 5.508 4.470 0.000 0.000 0.293 58 S C -0.144 174.481 174.600 0.043 0.000 1.159 58 S CA -0.382 57.872 58.200 0.089 0.000 0.847 58 S CB 2.054 65.281 63.200 0.046 0.000 1.169 58 S HN 2.147 nan 8.310 nan 0.000 0.501 59 G N 0.582 109.406 108.800 0.040 0.000 2.539 59 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 59 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 59 G C -0.147 174.779 174.900 0.043 0.000 1.258 59 G CA -0.417 44.693 45.100 0.018 0.000 0.846 59 G HN 0.590 nan 8.290 nan 0.000 0.647 60 N N 0.081 118.798 118.700 0.028 0.000 2.205 60 N HA -0.076 4.664 4.740 0.000 0.000 0.186 60 N C 0.953 176.495 175.510 0.054 0.000 1.015 60 N CA 1.717 54.790 53.050 0.038 0.000 0.862 60 N CB 0.048 38.549 38.487 0.022 0.000 0.986 60 N HN 0.603 nan 8.380 nan 0.000 0.429 61 D N -0.812 119.615 120.400 0.046 0.000 2.525 61 D HA 0.098 4.738 4.640 0.000 0.000 0.229 61 D C 1.227 177.589 176.300 0.102 0.000 1.202 61 D CA 0.018 54.055 54.000 0.062 0.000 0.828 61 D CB 0.160 40.985 40.800 0.040 0.000 1.008 61 D HN 0.187 nan 8.370 nan 0.000 0.493 62 S N 0.281 116.058 115.700 0.129 0.000 2.368 62 S HA -0.167 4.303 4.470 0.000 0.000 0.224 62 S C 1.938 176.635 174.600 0.161 0.000 1.029 62 S CA 0.375 58.689 58.200 0.190 0.000 0.988 62 S CB -0.253 63.116 63.200 0.282 0.000 0.838 62 S HN 0.242 nan 8.310 nan 0.000 0.462 63 L N 2.118 123.424 121.223 0.137 0.000 1.994 63 L HA 0.033 4.373 4.340 0.000 0.000 0.208 63 L C 2.436 179.304 176.870 -0.004 0.000 1.071 63 L CA 2.041 56.882 54.840 0.002 0.000 0.745 63 L CB -1.266 40.859 42.059 0.111 0.000 0.892 63 L HN 0.298 nan 8.230 nan 0.000 0.431 64 S N -0.670 115.063 115.700 0.056 0.000 2.383 64 S HA -0.214 4.256 4.470 0.000 0.000 0.229 64 S C 1.807 176.444 174.600 0.062 0.000 1.030 64 S CA 1.631 59.856 58.200 0.043 0.000 1.002 64 S CB -0.720 62.512 63.200 0.053 0.000 0.829 64 S HN 0.605 nan 8.310 nan 0.000 0.467 65 F N 2.178 122.105 119.950 -0.038 0.000 2.095 65 F HA -0.117 4.410 4.527 0.000 0.000 0.298 65 F C 1.818 177.589 175.800 -0.048 0.000 1.104 65 F CA 1.400 59.384 58.000 -0.028 0.000 1.232 65 F CB -0.269 38.725 39.000 -0.010 0.000 0.987 65 F HN 0.087 nan 8.300 nan 0.000 0.475 66 L N 0.055 121.193 121.223 -0.141 0.000 2.131 66 L HA -0.207 4.133 4.340 0.000 0.000 0.210 66 L C 2.584 179.298 176.870 -0.260 0.000 1.092 66 L CA 0.908 55.565 54.840 -0.305 0.000 0.759 66 L CB -0.786 41.080 42.059 -0.322 0.000 0.903 66 L HN 0.259 nan 8.230 nan 0.000 0.435 67 Q N 0.058 119.751 119.800 -0.179 0.000 2.167 67 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 67 Q C 2.312 178.244 176.000 -0.113 0.000 0.970 67 Q CA 1.184 56.903 55.803 -0.139 0.000 0.855 67 Q CB -0.105 28.583 28.738 -0.083 0.000 0.911 67 Q HN 0.541 nan 8.270 nan 0.000 0.438 68 R N -0.233 120.180 120.500 -0.144 0.000 2.115 68 R HA -0.023 4.318 4.340 0.000 0.000 0.230 68 R C 0.673 176.877 176.300 -0.159 0.000 1.111 68 R CA 0.550 56.533 56.100 -0.195 0.000 0.976 68 R CB -0.081 30.062 30.300 -0.262 0.000 0.870 68 R HN 0.082 nan 8.270 nan 0.000 0.445 72 N N 1.455 119.884 118.700 -0.452 0.000 2.445 72 N HA 0.364 5.104 4.740 0.000 0.000 0.264 72 N C -1.107 174.228 175.510 -0.292 0.000 1.227 72 N CA -0.350 52.510 53.050 -0.316 0.000 0.963 72 N CB 0.837 39.184 38.487 -0.234 0.000 1.188 72 N HN 0.247 nan 8.380 nan 0.000 0.491 73 D N 1.945 122.227 120.400 -0.196 0.000 2.402 73 D HA -0.011 4.629 4.640 0.000 0.000 0.235 73 D C 0.767 176.999 176.300 -0.113 0.000 1.226 73 D CA -0.180 53.734 54.000 -0.143 0.000 0.918 73 D CB 0.718 41.463 40.800 -0.092 0.000 1.043 73 D HN 0.301 nan 8.370 nan 0.000 0.506 74 V N 3.327 123.165 119.914 -0.127 0.000 3.380 74 V HA -0.113 4.007 4.120 0.000 0.000 0.268 74 V C 1.702 177.783 176.094 -0.022 0.000 1.168 74 V CA 2.011 64.251 62.300 -0.099 0.000 1.156 74 V CB -0.539 31.170 31.823 -0.190 0.000 0.785 74 V HN 0.586 nan 8.190 nan 0.000 0.487 75 S N 0.528 116.215 115.700 -0.021 0.000 2.474 75 S HA 0.098 4.568 4.470 0.000 0.000 0.235 75 S C 1.911 176.525 174.600 0.024 0.000 0.997 75 S CA 0.967 59.179 58.200 0.020 0.000 0.949 75 S CB -0.367 62.837 63.200 0.006 0.000 0.766 75 S HN 0.954 nan 8.310 nan 0.000 0.517 76 A N 0.613 123.434 122.820 0.002 0.000 2.167 76 A HA 0.396 4.716 4.320 0.000 0.000 0.214 76 A C 0.722 178.315 177.584 0.015 0.000 1.151 76 A CA 0.085 52.120 52.037 -0.002 0.000 0.735 76 A CB -0.357 18.627 19.000 -0.026 0.000 0.802 76 A HN 0.449 nan 8.150 nan 0.000 0.467 77 L N 0.311 121.563 121.223 0.049 0.000 2.453 77 L HA 0.424 4.764 4.340 0.000 0.000 0.261 77 L C 0.444 177.359 176.870 0.074 0.000 1.179 77 L CA 0.778 55.667 54.840 0.082 0.000 0.813 77 L CB 1.024 43.187 42.059 0.172 0.000 1.110 77 L HN 0.201 nan 8.230 nan 0.000 0.466 78 T N 0.925 115.509 114.554 0.050 0.000 2.896 78 T HA 0.445 4.795 4.350 0.000 0.000 0.297 78 T C -2.725 171.971 174.700 -0.005 0.000 1.108 78 T CA -1.526 60.584 62.100 0.016 0.000 1.004 78 T CB 1.819 70.682 68.868 -0.009 0.000 1.159 78 T HN 0.231 nan 8.240 nan 0.000 0.499 79 P HA 0.211 nan 4.420 nan 0.000 0.261 79 P C 0.949 178.135 177.300 -0.189 0.000 1.173 79 P CA 1.393 64.456 63.100 -0.061 0.000 0.760 79 P CB -0.000 31.662 31.700 -0.063 0.000 0.783 80 G N 1.752 110.285 108.800 -0.446 0.000 2.141 80 G HA2 -0.177 3.783 3.960 0.000 0.000 0.231 80 G HA3 -0.177 3.783 3.960 0.000 0.000 0.231 80 G C 0.027 174.535 174.900 -0.653 0.000 0.984 80 G CA -0.534 43.931 45.100 -1.058 0.000 0.660 80 G HN 0.540 nan 8.290 nan 0.000 0.525 81 R N -0.437 119.998 120.500 -0.108 0.000 2.771 81 R HA 0.873 5.213 4.340 0.000 0.000 0.274 81 R C -0.370 176.097 176.300 0.277 0.000 0.987 81 R CA 0.079 56.256 56.100 0.128 0.000 0.908 81 R CB 1.971 32.298 30.300 0.046 0.000 1.213 81 R HN 0.929 nan 8.270 nan 0.000 0.468 82 A N 1.252 124.169 122.820 0.162 0.000 2.515 82 A HA 0.665 4.985 4.320 0.000 0.000 0.296 82 A C -1.248 176.302 177.584 -0.056 0.000 1.094 82 A CA -0.677 51.331 52.037 -0.049 0.000 0.718 82 A CB 2.115 20.815 19.000 -0.501 0.000 1.307 82 A HN 0.696 nan 8.150 nan 0.000 0.408 83 Q N 0.176 119.899 119.800 -0.129 0.000 2.416 83 Q HA 0.607 4.947 4.340 0.000 0.000 0.281 83 Q C -1.719 174.229 176.000 -0.086 0.000 1.067 83 Q CA -0.737 54.909 55.803 -0.261 0.000 0.809 83 Q CB 1.686 30.302 28.738 -0.205 0.000 1.418 83 Q HN 0.796 nan 8.270 nan 0.000 0.411 84 Y N 0.843 121.005 120.300 -0.230 0.000 2.301 84 Y HA 0.618 5.168 4.550 0.000 0.000 0.325 84 Y C -0.652 175.211 175.900 -0.061 0.000 1.203 84 Y CA 0.324 58.411 58.100 -0.022 0.000 1.255 84 Y CB 2.059 40.589 38.460 0.117 0.000 1.232 84 Y HN 0.896 nan 8.280 nan 0.000 0.501 85 T N 3.363 117.416 114.554 -0.834 0.000 2.786 85 T HA 0.694 5.044 4.350 0.000 0.000 0.316 85 T C -1.500 172.784 174.700 -0.692 0.000 1.503 85 T CA -0.148 61.567 62.100 -0.642 0.000 1.019 85 T CB 0.674 69.332 68.868 -0.350 0.000 1.415 85 T HN 1.002 nan 8.240 nan 0.000 0.496 89 Y N 1.035 121.228 120.300 -0.178 0.000 2.314 89 Y HA 0.247 4.797 4.550 0.000 0.000 0.334 89 Y C -1.289 174.660 175.900 0.081 0.000 1.266 89 Y CA -1.014 57.004 58.100 -0.136 0.000 1.391 89 Y CB 0.210 38.537 38.460 -0.221 0.000 1.306 89 Y HN 0.479 nan 8.280 nan 0.000 0.558 90 P HA -0.217 nan 4.420 nan 0.000 0.217 90 P C 0.468 177.863 177.300 0.158 0.000 1.148 90 P CA 2.079 65.335 63.100 0.261 0.000 0.834 90 P CB 0.021 31.870 31.700 0.249 0.000 0.783 91 D N -2.671 117.811 120.400 0.137 0.000 2.349 91 D HA 0.114 4.754 4.640 0.000 0.000 0.224 91 D C 1.443 177.788 176.300 0.076 0.000 1.029 91 D CA 0.645 54.692 54.000 0.079 0.000 0.879 91 D CB -0.870 39.956 40.800 0.043 0.000 0.906 91 D HN 0.230 nan 8.370 nan 0.000 0.528 92 G N -0.736 108.131 108.800 0.111 0.000 2.225 92 G HA2 -0.204 3.756 3.960 0.000 0.000 0.254 92 G HA3 -0.204 3.756 3.960 0.000 0.000 0.254 92 G C 0.768 175.721 174.900 0.088 0.000 0.988 92 G CA 0.015 45.171 45.100 0.094 0.000 0.625 92 G HN 0.809 nan 8.290 nan 0.000 0.527 93 G N -0.111 108.751 108.800 0.104 0.000 2.647 93 G HA2 0.485 4.445 3.960 0.000 0.000 0.234 93 G HA3 0.485 4.445 3.960 0.000 0.000 0.234 93 G C 0.397 175.412 174.900 0.192 0.000 1.252 93 G CA 1.324 46.498 45.100 0.124 0.000 0.846 93 G HN 1.375 nan 8.290 nan 0.000 0.589 94 T N -0.490 114.163 114.554 0.165 0.000 2.824 94 T HA 0.356 4.706 4.350 0.000 0.000 0.280 94 T C 1.284 176.074 174.700 0.150 0.000 0.995 94 T CA -0.517 61.646 62.100 0.106 0.000 1.009 94 T CB 1.534 70.462 68.868 0.100 0.000 0.955 94 T HN 0.205 nan 8.240 nan 0.000 0.452 95 V N 2.988 122.731 119.914 -0.285 0.000 2.302 95 V HA 0.225 4.345 4.120 0.000 0.000 0.243 95 V C 0.902 176.786 176.094 -0.350 0.000 1.036 95 V CA 1.156 63.158 62.300 -0.496 0.000 1.020 95 V CB -0.538 30.632 31.823 -1.087 0.000 0.657 95 V HN 0.939 nan 8.190 nan 0.000 0.453 96 D N -1.419 118.802 120.400 -0.299 0.000 2.653 96 D HA 0.305 4.945 4.640 0.000 0.000 0.258 96 D C -2.055 174.168 176.300 -0.129 0.000 1.252 96 D CA -0.549 53.236 54.000 -0.358 0.000 0.777 96 D CB 1.926 42.499 40.800 -0.378 0.000 1.339 96 D HN 0.304 nan 8.370 nan 0.000 0.422 97 D N 0.840 121.217 120.400 -0.038 0.000 2.228 97 D HA 0.622 5.262 4.640 0.000 0.000 0.247 97 D C -0.248 176.026 176.300 -0.044 0.000 0.995 97 D CA -0.578 53.383 54.000 -0.064 0.000 0.903 97 D CB 1.492 42.337 40.800 0.075 0.000 1.205 97 D HN 0.326 nan 8.370 nan 0.000 0.459 98 L N -2.479 118.685 121.223 -0.098 0.000 2.838 98 L HA 0.558 4.898 4.340 0.000 0.000 0.266 98 L C -1.542 175.365 176.870 0.061 0.000 1.040 98 L CA -1.100 53.745 54.840 0.009 0.000 0.906 98 L CB 0.326 42.372 42.059 -0.021 0.000 1.501 98 L HN 0.487 nan 8.230 nan 0.000 0.407 99 L N 1.576 122.898 121.223 0.164 0.000 2.325 99 L HA 0.638 4.978 4.340 0.000 0.000 0.278 99 L C -0.504 176.449 176.870 0.138 0.000 1.023 99 L CA -0.582 54.366 54.840 0.179 0.000 0.811 99 L CB 2.178 44.401 42.059 0.273 0.000 1.249 99 L HN 0.493 nan 8.230 nan 0.000 0.431 100 I N 2.175 122.774 120.570 0.048 0.000 2.378 100 I HA 0.299 4.469 4.170 0.000 0.000 0.291 100 I C -1.131 175.020 176.117 0.057 0.000 0.992 100 I CA -0.623 60.739 61.300 0.103 0.000 1.154 100 I CB 1.388 39.416 38.000 0.047 0.000 1.315 100 I HN 0.370 nan 8.210 nan 0.000 0.448 101 Y N 4.357 124.712 120.300 0.092 0.000 2.331 101 Y HA 0.310 4.860 4.550 0.000 0.000 0.338 101 Y C 0.323 176.348 175.900 0.209 0.000 0.992 101 Y CA -0.466 57.682 58.100 0.081 0.000 1.121 101 Y CB 1.327 39.602 38.460 -0.309 0.000 1.184 101 Y HN 0.487 nan 8.280 nan 0.000 0.469 102 Q N 3.760 123.808 119.800 0.413 0.000 2.322 102 Q HA 0.180 4.520 4.340 0.000 0.000 0.256 102 Q C 0.183 176.357 176.000 0.289 0.000 0.960 102 Q CA -0.427 55.483 55.803 0.178 0.000 0.934 102 Q CB 0.759 29.530 28.738 0.055 0.000 1.200 102 Q HN 0.792 nan 8.270 nan 0.000 0.435 103 K N 2.037 122.530 120.400 0.155 0.000 2.308 103 K HA 0.351 4.671 4.320 0.000 0.000 0.197 103 K C 0.519 177.144 176.600 0.042 0.000 1.049 103 K CA 0.453 56.881 56.287 0.236 0.000 0.991 103 K CB 0.611 33.207 32.500 0.161 0.000 0.836 103 K HN 0.448 nan 8.250 nan 0.000 0.500 104 G N 0.031 108.778 108.800 -0.088 0.000 2.682 104 G HA2 0.342 4.302 3.960 0.000 0.000 0.290 104 G HA3 0.342 4.302 3.960 0.000 0.000 0.290 104 G C -1.710 173.082 174.900 -0.180 0.000 1.425 104 G CA -0.822 44.219 45.100 -0.099 0.000 0.807 104 G HN -0.007 nan 8.290 nan 0.000 0.482 105 E N 0.051 120.187 120.200 -0.107 0.000 2.344 105 E HA 0.262 4.612 4.350 0.000 0.000 0.270 105 E C 0.658 177.211 176.600 -0.077 0.000 1.021 105 E CA 0.468 56.815 56.400 -0.089 0.000 0.887 105 E CB 0.010 29.693 29.700 -0.029 0.000 0.997 105 E HN 0.549 nan 8.360 nan 0.000 0.429 106 N N 2.874 121.542 118.700 -0.054 0.000 2.747 106 N HA -0.262 4.478 4.740 0.000 0.000 0.249 106 N C -0.885 174.615 175.510 -0.016 0.000 1.107 106 N CA 0.363 53.438 53.050 0.041 0.000 0.707 106 N CB -0.566 37.952 38.487 0.052 0.000 1.054 106 N HN 0.366 nan 8.380 nan 0.000 0.555 107 R N 0.571 120.919 120.500 -0.253 0.000 2.518 107 R HA 0.390 4.730 4.340 0.000 0.000 0.296 107 R C -1.627 174.454 176.300 -0.366 0.000 1.080 107 R CA -0.402 55.592 56.100 -0.177 0.000 0.922 107 R CB 0.954 31.186 30.300 -0.114 0.000 1.184 107 R HN 0.083 nan 8.270 nan 0.000 0.445 108 Y N 1.924 122.266 120.300 0.071 0.000 2.512 108 Y HA 0.431 4.981 4.550 0.000 0.000 0.348 108 Y C -0.447 175.487 175.900 0.057 0.000 0.990 108 Y CA -1.027 57.124 58.100 0.085 0.000 1.033 108 Y CB 2.139 40.656 38.460 0.095 0.000 1.259 108 Y HN 0.258 nan 8.280 nan 0.000 0.461 109 L N 5.321 126.663 121.223 0.198 0.000 2.325 109 L HA 0.571 4.911 4.340 0.000 0.000 0.281 109 L C -1.610 175.346 176.870 0.143 0.000 1.004 109 L CA -0.644 54.237 54.840 0.069 0.000 0.823 109 L CB 0.790 42.755 42.059 -0.156 0.000 1.236 109 L HN 0.641 nan 8.230 nan 0.000 0.415 110 L N 5.958 127.248 121.223 0.111 0.000 2.307 110 L HA 0.531 4.871 4.340 0.000 0.000 0.284 110 L C -0.444 176.481 176.870 0.092 0.000 1.023 110 L CA -0.918 53.993 54.840 0.118 0.000 0.810 110 L CB 1.766 43.877 42.059 0.087 0.000 1.231 110 L HN 0.280 nan 8.230 nan 0.000 0.423 111 V N 4.902 124.897 119.914 0.135 0.000 2.313 111 V HA 0.443 4.563 4.120 0.000 0.000 0.278 111 V C 0.183 176.326 176.094 0.083 0.000 1.017 111 V CA -0.384 61.996 62.300 0.134 0.000 0.823 111 V CB 1.340 33.318 31.823 0.258 0.000 1.010 111 V HN 0.656 nan 8.190 nan 0.000 0.443 112 I N 1.073 121.657 120.570 0.023 0.000 2.910 112 I HA 0.679 4.849 4.170 0.000 0.000 0.310 112 I C -0.041 176.026 176.117 -0.083 0.000 1.043 112 I CA -0.960 60.321 61.300 -0.032 0.000 1.053 112 I CB 1.905 39.880 38.000 -0.042 0.000 1.242 112 I HN 0.300 nan 8.210 nan 0.000 0.452 113 N N 2.391 121.019 118.700 -0.121 0.000 2.492 113 N HA 0.107 4.847 4.740 0.000 0.000 0.262 113 N C 0.957 176.351 175.510 -0.194 0.000 1.202 113 N CA 0.428 53.383 53.050 -0.157 0.000 0.926 113 N CB 1.823 40.230 38.487 -0.135 0.000 1.078 113 N HN 0.872 nan 8.380 nan 0.000 0.454 114 A N 2.534 125.158 122.820 -0.325 0.000 1.908 114 A HA -0.214 4.106 4.320 0.000 0.000 0.218 114 A C 2.173 179.671 177.584 -0.144 0.000 1.181 114 A CA 2.152 53.970 52.037 -0.365 0.000 0.627 114 A CB -0.711 17.689 19.000 -0.999 0.000 0.818 114 A HN 0.758 nan 8.150 nan 0.000 0.445 115 S N -0.251 115.388 115.700 -0.103 0.000 2.469 115 S HA -0.143 4.327 4.470 0.000 0.000 0.238 115 S C 1.081 175.666 174.600 -0.023 0.000 0.998 115 S CA 1.483 59.685 58.200 0.004 0.000 0.957 115 S CB -0.742 62.476 63.200 0.031 0.000 0.764 115 S HN 0.717 nan 8.310 nan 0.000 0.514 116 N N 0.077 118.721 118.700 -0.094 0.000 2.203 116 N HA 0.409 5.150 4.740 0.000 0.000 0.207 116 N C 1.009 176.481 175.510 -0.064 0.000 1.130 116 N CA 0.053 53.031 53.050 -0.120 0.000 0.861 116 N CB 0.075 38.394 38.487 -0.279 0.000 1.005 116 N HN 0.311 nan 8.380 nan 0.000 0.507 117 I N 1.273 121.826 120.570 -0.029 0.000 2.087 117 I HA -0.344 3.826 4.170 0.000 0.000 0.240 117 I C 1.587 177.722 176.117 0.030 0.000 1.054 117 I CA 1.469 62.773 61.300 0.006 0.000 1.311 117 I CB -0.109 37.913 38.000 0.037 0.000 1.024 117 I HN 0.155 nan 8.210 nan 0.000 0.402 118 D N 0.379 120.803 120.400 0.041 0.000 2.117 118 D HA -0.174 4.466 4.640 0.000 0.000 0.198 118 D C 2.090 178.427 176.300 0.062 0.000 0.982 118 D CA 1.065 55.097 54.000 0.053 0.000 0.828 118 D CB -0.224 40.609 40.800 0.054 0.000 0.967 118 D HN 0.259 nan 8.370 nan 0.000 0.464 119 K N 0.501 120.930 120.400 0.049 0.000 2.026 119 K HA -0.160 4.160 4.320 0.000 0.000 0.208 119 K C 1.336 177.991 176.600 0.091 0.000 1.048 119 K CA 1.401 57.728 56.287 0.066 0.000 0.929 119 K CB 0.126 32.643 32.500 0.028 0.000 0.713 119 K HN -0.073 nan 8.250 nan 0.000 0.439 120 D N 0.821 121.245 120.400 0.041 0.000 2.117 120 D HA -0.155 4.485 4.640 0.000 0.000 0.197 120 D C 1.935 178.324 176.300 0.148 0.000 0.987 120 D CA 0.988 55.029 54.000 0.067 0.000 0.829 120 D CB -0.141 40.660 40.800 0.001 0.000 0.961 120 D HN 0.205 nan 8.370 nan 0.000 0.460 121 L N 0.355 121.645 121.223 0.112 0.000 2.083 121 L HA -0.122 4.218 4.340 0.000 0.000 0.209 121 L C 2.439 179.384 176.870 0.124 0.000 1.083 121 L CA 1.094 56.003 54.840 0.114 0.000 0.752 121 L CB -0.381 41.726 42.059 0.080 0.000 0.899 121 L HN -0.003 nan 8.230 nan 0.000 0.433 122 A N -0.658 122.239 122.820 0.129 0.000 1.898 122 A HA -0.192 4.128 4.320 0.000 0.000 0.216 122 A C 1.390 179.065 177.584 0.151 0.000 1.181 122 A CA 0.332 52.439 52.037 0.116 0.000 0.620 122 A CB -0.629 18.441 19.000 0.116 0.000 0.819 122 A HN 0.502 nan 8.150 nan 0.000 0.442 126 E N -1.557 118.536 120.200 -0.178 0.000 2.633 126 E HA 0.103 4.453 4.350 0.000 0.000 0.214 126 E C 0.571 176.868 176.600 -0.505 0.000 0.898 126 E CA -0.124 56.060 56.400 -0.360 0.000 1.422 126 E CB 0.116 29.528 29.700 -0.481 0.000 1.398 126 E HN 0.315 nan 8.360 nan 0.000 0.752 127 H N 1.015 120.018 119.070 -0.111 0.000 2.594 127 H HA 0.497 5.053 4.556 0.000 0.000 0.279 127 H C 0.099 175.589 175.328 0.270 0.000 1.042 127 H CA 0.019 56.062 56.048 -0.009 0.000 1.177 127 H CB 1.059 30.723 29.762 -0.165 0.000 1.524 127 H HN 0.268 nan 8.280 nan 0.000 0.537 128 A N 1.580 124.587 122.820 0.310 0.000 2.524 128 A HA 0.516 4.836 4.320 0.000 0.000 0.250 128 A C 0.260 177.896 177.584 0.087 0.000 1.078 128 A CA 0.369 52.487 52.037 0.135 0.000 0.761 128 A CB -0.298 18.622 19.000 -0.133 0.000 1.012 128 A HN 0.422 nan 8.150 nan 0.000 0.500 129 A N 2.609 125.487 122.820 0.097 0.000 2.398 129 A HA 0.847 5.168 4.320 0.000 0.000 0.301 129 A C 0.614 178.203 177.584 0.008 0.000 1.041 129 A CA 0.398 52.471 52.037 0.060 0.000 0.711 129 A CB 0.744 19.809 19.000 0.108 0.000 1.240 129 A HN 2.897 nan 8.150 nan 0.000 0.420 130 G N 1.372 110.164 108.800 -0.013 0.000 2.512 130 G HA2 -0.046 3.914 3.960 0.000 0.000 0.240 130 G HA3 -0.046 3.914 3.960 0.000 0.000 0.240 130 G C -0.252 174.618 174.900 -0.049 0.000 1.246 130 G CA 0.360 45.449 45.100 -0.019 0.000 0.919 130 G HN 1.347 nan 8.290 nan 0.000 0.577 131 D N 0.539 120.917 120.400 -0.038 0.000 2.483 131 D HA 0.483 5.124 4.640 0.000 0.000 0.220 131 D C -0.034 176.220 176.300 -0.077 0.000 1.173 131 D CA 0.096 54.068 54.000 -0.047 0.000 0.964 131 D CB 0.300 41.089 40.800 -0.020 0.000 1.046 131 D HN 0.560 nan 8.370 nan 0.000 0.517 132 V N 3.556 123.381 119.914 -0.149 0.000 2.577 132 V HA 0.361 4.481 4.120 0.000 0.000 0.303 132 V C -0.431 175.533 176.094 -0.216 0.000 1.042 132 V CA -0.864 61.283 62.300 -0.254 0.000 0.872 132 V CB 1.844 33.305 31.823 -0.604 0.000 0.998 132 V HN 0.290 nan 8.190 nan 0.000 0.423 133 Q N 3.930 123.643 119.800 -0.144 0.000 2.316 133 Q HA 0.695 5.035 4.340 0.000 0.000 0.264 133 Q C -1.012 174.943 176.000 -0.076 0.000 0.987 133 Q CA -0.084 55.663 55.803 -0.093 0.000 0.852 133 Q CB 2.511 31.223 28.738 -0.043 0.000 1.287 133 Q HN 0.699 nan 8.270 nan 0.000 0.448 134 I N 1.843 122.375 120.570 -0.062 0.000 2.382 134 I HA 0.321 4.491 4.170 0.000 0.000 0.286 134 I C -0.860 175.263 176.117 0.011 0.000 1.002 134 I CA -0.688 60.607 61.300 -0.009 0.000 1.135 134 I CB 1.522 39.524 38.000 0.002 0.000 1.288 134 I HN 0.481 nan 8.210 nan 0.000 0.448 135 D N 6.409 126.825 120.400 0.028 0.000 2.505 135 D HA 0.117 4.757 4.640 0.000 0.000 0.250 135 D C -0.435 175.887 176.300 0.036 0.000 1.164 135 D CA -0.419 53.596 54.000 0.026 0.000 0.870 135 D CB 1.005 41.817 40.800 0.020 0.000 1.160 135 D HN 0.462 nan 8.370 nan 0.000 0.549 136 N N 3.410 122.132 118.700 0.038 0.000 2.416 136 N HA 0.007 4.747 4.740 0.000 0.000 0.265 136 N C 0.031 175.566 175.510 0.042 0.000 1.195 136 N CA 0.137 53.214 53.050 0.044 0.000 0.943 136 N CB 0.514 39.029 38.487 0.047 0.000 1.115 136 N HN 0.450 nan 8.380 nan 0.000 0.481 137 Q N 1.745 121.571 119.800 0.043 0.000 2.189 137 Q HA 0.121 4.461 4.340 0.000 0.000 0.221 137 Q C 0.872 176.906 176.000 0.058 0.000 0.848 137 Q CA -0.300 55.529 55.803 0.042 0.000 1.007 137 Q CB 0.691 29.446 28.738 0.029 0.000 1.116 137 Q HN 0.587 nan 8.270 nan 0.000 0.481 138 S N 1.153 116.895 115.700 0.070 0.000 2.399 138 S HA -0.122 4.348 4.470 0.000 0.000 0.231 138 S C 1.088 175.760 174.600 0.120 0.000 1.022 138 S CA 1.113 59.368 58.200 0.092 0.000 0.983 138 S CB 0.049 63.310 63.200 0.102 0.000 0.803 138 S HN 0.421 nan 8.310 nan 0.000 0.480 139 D N 0.792 121.256 120.400 0.107 0.000 2.323 139 D HA 0.027 4.667 4.640 0.000 0.000 0.209 139 D C 1.573 177.927 176.300 0.090 0.000 0.973 139 D CA 0.656 54.722 54.000 0.109 0.000 0.874 139 D CB -0.035 40.812 40.800 0.078 0.000 0.930 139 D HN 0.317 nan 8.370 nan 0.000 0.521 140 Q N -0.365 119.481 119.800 0.075 0.000 2.384 140 Q HA 0.302 4.642 4.340 0.000 0.000 0.207 140 Q C 0.184 176.225 176.000 0.069 0.000 0.904 140 Q CA 0.254 56.095 55.803 0.062 0.000 0.933 140 Q CB 1.217 29.983 28.738 0.047 0.000 1.077 140 Q HN 0.217 nan 8.270 nan 0.000 0.522 141 I N 0.523 121.143 120.570 0.083 0.000 2.465 141 I HA 0.598 4.768 4.170 0.000 0.000 0.291 141 I C -0.786 175.388 176.117 0.094 0.000 1.014 141 I CA -1.176 60.180 61.300 0.093 0.000 1.093 141 I CB 1.891 39.955 38.000 0.105 0.000 1.267 141 I HN -0.099 nan 8.210 nan 0.000 0.431 142 A N 7.167 130.037 122.820 0.083 0.000 2.320 142 A HA 0.857 5.177 4.320 0.000 0.000 0.334 142 A C -1.118 176.461 177.584 -0.009 0.000 1.147 142 A CA -0.582 51.493 52.037 0.063 0.000 0.820 142 A CB 1.559 20.609 19.000 0.084 0.000 1.218 142 A HN 0.717 nan 8.150 nan 0.000 0.482 143 L N 2.695 123.884 121.223 -0.056 0.000 2.439 143 L HA 0.539 4.879 4.340 0.000 0.000 0.270 143 L C -1.694 175.124 176.870 -0.087 0.000 0.972 143 L CA -0.485 54.214 54.840 -0.234 0.000 0.836 143 L CB 1.290 43.123 42.059 -0.376 0.000 1.255 143 L HN 0.695 nan 8.230 nan 0.000 0.404 144 L N 4.318 125.494 121.223 -0.078 0.000 2.341 144 L HA 0.723 5.063 4.340 0.000 0.000 0.278 144 L C -0.124 176.740 176.870 -0.010 0.000 1.005 144 L CA -0.557 54.305 54.840 0.037 0.000 0.818 144 L CB 1.952 44.056 42.059 0.076 0.000 1.259 144 L HN 0.658 nan 8.230 nan 0.000 0.418 145 A N 3.466 126.322 122.820 0.060 0.000 2.318 145 A HA 0.755 5.075 4.320 0.000 0.000 0.317 145 A C -0.735 176.917 177.584 0.113 0.000 1.159 145 A CA -0.479 51.600 52.037 0.071 0.000 0.799 145 A CB 1.497 20.525 19.000 0.047 0.000 1.194 145 A HN 0.404 nan 8.150 nan 0.000 0.479 146 V N 4.091 124.051 119.914 0.076 0.000 2.357 146 V HA 0.472 4.592 4.120 0.000 0.000 0.284 146 V C -0.630 175.514 176.094 0.084 0.000 1.018 146 V CA -0.474 61.853 62.300 0.044 0.000 0.841 146 V CB 1.064 32.887 31.823 -0.001 0.000 0.991 146 V HN 0.917 nan 8.190 nan 0.000 0.437 147 Q N 2.704 122.554 119.800 0.083 0.000 2.359 147 Q HA 0.823 5.164 4.340 0.000 0.000 0.274 147 Q C 0.061 176.078 176.000 0.030 0.000 1.074 147 Q CA -0.251 55.591 55.803 0.064 0.000 0.810 147 Q CB 2.843 31.648 28.738 0.112 0.000 1.342 147 Q HN 1.100 nan 8.270 nan 0.000 0.427 148 G N 1.837 110.638 108.800 0.001 0.000 2.392 148 G HA2 -0.057 3.903 3.960 0.000 0.000 0.677 148 G HA3 -0.057 3.903 3.960 0.000 0.000 0.677 148 G C -2.493 172.405 174.900 -0.004 0.000 1.334 148 G CA -0.647 44.449 45.100 -0.007 0.000 0.961 148 G HN 0.356 nan 8.290 nan 0.000 0.616 149 P HA 0.015 nan 4.420 nan 0.000 0.230 149 P C 0.869 178.172 177.300 0.004 0.000 1.158 149 P CA 1.105 64.211 63.100 0.011 0.000 0.769 149 P CB 0.116 31.832 31.700 0.027 0.000 0.807 150 K N -0.943 119.448 120.400 -0.014 0.000 2.373 150 K HA 0.349 4.669 4.320 0.000 0.000 0.202 150 K C 1.762 178.264 176.600 -0.164 0.000 1.025 150 K CA 0.108 56.351 56.287 -0.074 0.000 1.115 150 K CB 0.320 32.818 32.500 -0.003 0.000 0.858 150 K HN -0.048 nan 8.250 nan 0.000 0.525 151 A N 2.105 124.889 122.820 -0.060 0.000 1.902 151 A HA -0.203 4.117 4.320 0.000 0.000 0.217 151 A C 2.152 179.740 177.584 0.007 0.000 1.181 151 A CA 1.449 53.478 52.037 -0.013 0.000 0.623 151 A CB -0.249 18.809 19.000 0.096 0.000 0.818 151 A HN 0.376 nan 8.150 nan 0.000 0.443 152 E N -0.079 120.177 120.200 0.093 0.000 2.051 152 E HA -0.159 4.191 4.350 0.000 0.000 0.192 152 E C 2.192 178.717 176.600 -0.126 0.000 0.991 152 E CA 1.094 57.540 56.400 0.077 0.000 0.799 152 E CB -0.242 29.548 29.700 0.150 0.000 0.748 152 E HN 0.525 nan 8.360 nan 0.000 0.449 153 A N 0.999 123.703 122.820 -0.194 0.000 1.933 153 A HA -0.157 4.163 4.320 0.000 0.000 0.218 153 A C 2.152 179.466 177.584 -0.450 0.000 1.175 153 A CA 1.257 53.111 52.037 -0.306 0.000 0.628 153 A CB -0.579 18.195 19.000 -0.376 0.000 0.814 153 A HN 0.309 nan 8.150 nan 0.000 0.444 154 I N -1.023 119.212 120.570 -0.557 0.000 2.226 154 I HA -0.242 3.928 4.170 0.000 0.000 0.245 154 I C 2.329 178.299 176.117 -0.244 0.000 1.100 154 I CA 1.085 62.134 61.300 -0.418 0.000 1.374 154 I CB -0.253 37.540 38.000 -0.344 0.000 1.057 154 I HN 0.244 nan 8.210 nan 0.000 0.413 155 L N 0.477 121.550 121.223 -0.250 0.000 2.201 155 L HA -0.160 4.180 4.340 0.000 0.000 0.212 155 L C 2.455 179.200 176.870 -0.208 0.000 1.105 155 L CA 1.444 56.129 54.840 -0.259 0.000 0.775 155 L CB -0.447 41.347 42.059 -0.442 0.000 0.913 155 L HN 0.090 nan 8.230 nan 0.000 0.440 156 K N -0.264 120.027 120.400 -0.181 0.000 2.152 156 K HA -0.157 4.164 4.320 0.000 0.000 0.206 156 K C 1.616 178.170 176.600 -0.077 0.000 1.048 156 K CA 1.386 57.605 56.287 -0.114 0.000 0.933 156 K CB -0.380 32.070 32.500 -0.082 0.000 0.721 156 K HN 0.402 nan 8.250 nan 0.000 0.447 157 N N 0.973 119.628 118.700 -0.075 0.000 2.331 157 N HA -0.078 4.662 4.740 0.000 0.000 0.180 157 N C 1.722 177.207 175.510 -0.042 0.000 1.019 157 N CA 0.782 53.809 53.050 -0.037 0.000 0.881 157 N CB -0.170 38.310 38.487 -0.013 0.000 0.972 157 N HN 0.127 nan 8.380 nan 0.000 0.435 158 L N -0.952 120.230 121.223 -0.068 0.000 2.341 158 L HA 0.117 4.457 4.340 0.000 0.000 0.214 158 L C 0.745 177.592 176.870 -0.037 0.000 1.115 158 L CA 0.618 55.423 54.840 -0.059 0.000 0.820 158 L CB 0.224 42.232 42.059 -0.086 0.000 0.944 158 L HN 0.046 nan 8.230 nan 0.000 0.452 159 T N -2.699 111.828 114.554 -0.045 0.000 2.889 159 T HA 0.159 4.509 4.350 0.000 0.000 0.315 159 T C -0.420 174.263 174.700 -0.028 0.000 1.291 159 T CA -0.659 61.423 62.100 -0.029 0.000 1.028 159 T CB 1.437 70.283 68.868 -0.037 0.000 1.235 159 T HN -0.145 nan 8.240 nan 0.000 0.491 160 D N 1.489 121.881 120.400 -0.013 0.000 2.249 160 D HA 0.237 4.877 4.640 0.000 0.000 0.205 160 D C 1.198 177.490 176.300 -0.013 0.000 0.962 160 D CA 0.609 54.602 54.000 -0.011 0.000 0.860 160 D CB -0.309 40.490 40.800 -0.002 0.000 0.955 160 D HN 0.773 nan 8.370 nan 0.000 0.505 161 A N 1.168 123.981 122.820 -0.012 0.000 2.587 161 A HA -0.074 4.246 4.320 0.000 0.000 0.233 161 A C 0.414 177.987 177.584 -0.018 0.000 1.049 161 A CA 0.091 52.123 52.037 -0.008 0.000 0.754 161 A CB 0.139 19.140 19.000 0.001 0.000 0.977 161 A HN -0.091 nan 8.150 nan 0.000 0.509 162 D N 2.651 123.047 120.400 -0.007 0.000 2.545 162 D HA 0.212 4.852 4.640 0.000 0.000 0.227 162 D C 0.975 177.276 176.300 0.002 0.000 1.150 162 D CA 0.096 54.093 54.000 -0.005 0.000 1.046 162 D CB 0.081 40.883 40.800 0.004 0.000 1.098 162 D HN 0.129 nan 8.370 nan 0.000 0.502 163 V N 2.147 122.043 119.914 -0.030 0.000 2.719 163 V HA -0.174 3.946 4.120 0.000 0.000 0.252 163 V C 2.369 178.489 176.094 0.044 0.000 1.065 163 V CA 1.749 64.023 62.300 -0.044 0.000 1.086 163 V CB -0.241 31.439 31.823 -0.238 0.000 0.700 163 V HN 0.555 nan 8.190 nan 0.000 0.467 164 S N 0.904 116.618 115.700 0.024 0.000 2.447 164 S HA -0.033 4.437 4.470 0.000 0.000 0.233 164 S C 1.940 176.590 174.600 0.084 0.000 1.006 164 S CA 1.049 59.295 58.200 0.076 0.000 0.957 164 S CB -0.260 62.958 63.200 0.030 0.000 0.773 164 S HN 0.541 nan 8.310 nan 0.000 0.507 165 A N 1.373 124.231 122.820 0.063 0.000 2.072 165 A HA 0.410 4.730 4.320 0.000 0.000 0.216 165 A C 0.971 178.591 177.584 0.059 0.000 1.156 165 A CA -0.158 51.908 52.037 0.048 0.000 0.701 165 A CB -0.537 18.480 19.000 0.029 0.000 0.816 165 A HN 0.519 nan 8.150 nan 0.000 0.458 166 L N 1.159 122.438 121.223 0.093 0.000 2.615 166 L HA -0.041 4.299 4.340 0.000 0.000 0.284 166 L C 0.249 177.162 176.870 0.071 0.000 1.237 166 L CA -0.015 54.886 54.840 0.102 0.000 0.905 166 L CB 0.121 42.293 42.059 0.188 0.000 1.149 166 L HN 0.164 nan 8.230 nan 0.000 0.499 167 K N 4.878 125.309 120.400 0.052 0.000 2.138 167 K HA 0.289 4.609 4.320 0.000 0.000 0.251 167 K C -2.235 174.383 176.600 0.030 0.000 1.015 167 K CA -1.546 54.763 56.287 0.037 0.000 0.917 167 K CB 0.177 32.702 32.500 0.042 0.000 1.021 167 K HN 0.194 nan 8.250 nan 0.000 0.485 168 P HA -0.018 nan 4.420 nan 0.000 0.264 168 P C -0.517 176.855 177.300 0.120 0.000 1.183 168 P CA 0.458 63.534 63.100 -0.041 0.000 0.763 168 P CB 0.110 31.801 31.700 -0.014 0.000 0.807 169 F N -1.285 118.665 119.950 -0.001 0.000 2.748 169 F HA -0.291 4.236 4.527 0.000 0.000 0.370 169 F C 1.029 176.873 175.800 0.072 0.000 0.620 169 F CA 1.018 59.028 58.000 0.017 0.000 1.233 169 F CB -2.085 36.911 39.000 -0.007 0.000 1.708 169 F HN 0.355 nan 8.300 nan 0.000 0.298 170 A N 0.403 123.342 122.820 0.199 0.000 2.271 170 A HA 0.757 5.077 4.320 0.000 0.000 0.288 170 A C -0.292 177.471 177.584 0.298 0.000 1.094 170 A CA 0.304 52.444 52.037 0.172 0.000 0.828 170 A CB 0.638 19.683 19.000 0.076 0.000 1.091 170 A HN 0.707 nan 8.150 nan 0.000 0.493 171 F N -0.615 119.423 119.950 0.146 0.000 2.645 171 F HA 0.741 5.269 4.527 0.000 0.000 0.310 171 F C -1.112 174.766 175.800 0.131 0.000 1.102 171 F CA -1.230 56.879 58.000 0.182 0.000 0.952 171 F CB 1.307 40.477 39.000 0.283 0.000 1.326 171 F HN 0.598 nan 8.300 nan 0.000 0.456 172 I N 2.173 122.945 120.570 0.336 0.000 2.474 172 I HA 0.509 4.679 4.170 0.000 0.000 0.294 172 I C -1.512 174.814 176.117 0.349 0.000 1.005 172 I CA -0.255 61.165 61.300 0.200 0.000 1.113 172 I CB 1.445 39.505 38.000 0.101 0.000 1.289 172 I HN 0.758 nan 8.210 nan 0.000 0.436 173 D N 5.531 126.098 120.400 0.279 0.000 2.198 173 D HA 0.274 4.914 4.640 0.000 0.000 0.247 173 D C -0.303 176.073 176.300 0.128 0.000 1.010 173 D CA 0.490 54.640 54.000 0.249 0.000 0.880 173 D CB 1.109 42.088 40.800 0.299 0.000 1.209 173 D HN 0.597 nan 8.370 nan 0.000 0.451 174 E N -0.468 119.790 120.200 0.096 0.000 2.476 174 E HA -0.193 4.157 4.350 0.000 0.000 0.251 174 E C -0.677 175.959 176.600 0.059 0.000 1.130 174 E CA 0.651 57.090 56.400 0.065 0.000 0.736 174 E CB -2.061 27.669 29.700 0.051 0.000 1.298 174 E HN 0.464 nan 8.360 nan 0.000 0.400 175 A N 0.866 123.728 122.820 0.070 0.000 2.371 175 A HA 0.316 4.636 4.320 0.000 0.000 0.257 175 A C 0.103 177.714 177.584 0.046 0.000 1.089 175 A CA 0.043 52.112 52.037 0.054 0.000 0.794 175 A CB 0.476 19.512 19.000 0.060 0.000 1.029 175 A HN 0.147 nan 8.150 nan 0.000 0.488 176 D N 1.486 121.906 120.400 0.034 0.000 2.347 176 D HA 0.447 5.087 4.640 0.000 0.000 0.235 176 D C -0.534 175.787 176.300 0.034 0.000 1.149 176 D CA -0.074 53.947 54.000 0.035 0.000 0.850 176 D CB 0.218 41.035 40.800 0.029 0.000 1.061 176 D HN 0.374 nan 8.370 nan 0.000 0.487 177 I N 3.082 123.680 120.570 0.047 0.000 2.330 177 I HA 0.161 4.331 4.170 0.000 0.000 0.289 177 I C 0.255 176.425 176.117 0.088 0.000 1.001 177 I CA -0.912 60.415 61.300 0.046 0.000 1.193 177 I CB 1.451 39.475 38.000 0.040 0.000 1.345 177 I HN 0.382 nan 8.210 nan 0.000 0.461 178 S N 5.165 120.914 115.700 0.081 0.000 3.280 178 S HA -0.224 4.246 4.470 0.000 0.000 0.349 178 S C 1.292 176.016 174.600 0.206 0.000 0.936 178 S CA 0.824 59.112 58.200 0.147 0.000 1.301 178 S CB -1.083 62.204 63.200 0.144 0.000 0.907 178 S HN 1.317 nan 8.310 nan 0.000 0.516 179 G N -0.148 108.710 108.800 0.096 0.000 2.241 179 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 179 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 179 G C -0.004 174.910 174.900 0.022 0.000 0.998 179 G CA 0.231 45.353 45.100 0.037 0.000 0.621 179 G HN 0.658 nan 8.290 nan 0.000 0.519 180 R N 0.019 120.556 120.500 0.063 0.000 2.732 180 R HA 0.663 5.003 4.340 0.000 0.000 0.278 180 R C -0.396 175.938 176.300 0.057 0.000 0.976 180 R CA -0.949 55.185 56.100 0.056 0.000 0.963 180 R CB 0.935 31.290 30.300 0.091 0.000 1.150 180 R HN 0.034 nan 8.270 nan 0.000 0.478 181 K N 1.040 121.469 120.400 0.049 0.000 2.201 181 K HA 0.655 4.975 4.320 0.000 0.000 0.278 181 K C -0.528 176.109 176.600 0.061 0.000 1.027 181 K CA -0.430 55.887 56.287 0.050 0.000 0.909 181 K CB 1.776 34.299 32.500 0.039 0.000 1.062 181 K HN 0.776 nan 8.250 nan 0.000 0.465 182 A N 3.009 125.870 122.820 0.068 0.000 2.594 182 A HA 0.523 4.843 4.320 0.000 0.000 0.295 182 A C -1.480 176.162 177.584 0.098 0.000 1.071 182 A CA -0.797 51.291 52.037 0.084 0.000 0.685 182 A CB 1.168 20.220 19.000 0.087 0.000 1.285 182 A HN 0.647 nan 8.150 nan 0.000 0.405 183 L N 2.276 123.564 121.223 0.107 0.000 2.276 183 L HA 0.662 5.002 4.340 0.000 0.000 0.286 183 L C -1.156 175.833 176.870 0.200 0.000 1.061 183 L CA -0.449 54.458 54.840 0.111 0.000 0.807 183 L CB 0.346 42.349 42.059 -0.094 0.000 1.177 183 L HN 0.583 nan 8.230 nan 0.000 0.429 184 I N 4.774 125.485 120.570 0.234 0.000 2.382 184 I HA 0.345 4.515 4.170 0.000 0.000 0.286 184 I C -0.242 176.103 176.117 0.380 0.000 1.002 184 I CA -0.284 61.173 61.300 0.261 0.000 1.135 184 I CB 1.777 39.869 38.000 0.153 0.000 1.288 184 I HN 0.608 nan 8.210 nan 0.000 0.448 185 S N 4.887 120.846 115.700 0.431 0.000 2.536 185 S HA 0.574 5.044 4.470 0.000 0.000 0.298 185 S C -0.327 174.468 174.600 0.324 0.000 1.083 185 S CA -0.997 57.482 58.200 0.465 0.000 0.995 185 S CB 2.071 65.625 63.200 0.589 0.000 1.058 185 S HN 0.653 nan 8.310 nan 0.000 0.488 186 R N 1.997 122.593 120.500 0.160 0.000 3.266 186 R HA 0.399 4.739 4.340 0.000 0.000 0.224 186 R C -0.296 175.818 176.300 -0.311 0.000 1.525 186 R CA 0.300 56.272 56.100 -0.213 0.000 1.364 186 R CB -0.898 29.268 30.300 -0.224 0.000 1.276 186 R HN 0.923 nan 8.270 nan 0.000 0.660 187 T N -1.293 113.108 114.554 -0.255 0.000 2.868 187 T HA 0.892 5.242 4.350 0.000 0.000 0.306 187 T C -0.116 174.472 174.700 -0.187 0.000 1.224 187 T CA -0.442 61.468 62.100 -0.316 0.000 1.012 187 T CB 2.132 70.917 68.868 -0.139 0.000 1.221 187 T HN 0.412 nan 8.240 nan 0.000 0.499 188 G N -0.581 108.118 108.800 -0.170 0.000 2.430 188 G HA2 0.453 4.414 3.960 0.000 0.000 0.300 188 G HA3 0.453 4.414 3.960 0.000 0.000 0.300 188 G C -2.071 172.835 174.900 0.010 0.000 1.330 188 G CA -0.646 44.408 45.100 -0.078 0.000 0.813 188 G HN 0.829 nan 8.290 nan 0.000 0.487 189 Y N 0.209 120.401 120.300 -0.179 0.000 2.666 189 Y HA 0.547 5.097 4.550 0.000 0.000 0.264 189 Y C 1.310 177.113 175.900 -0.161 0.000 1.054 189 Y CA 0.260 58.263 58.100 -0.161 0.000 1.121 189 Y CB 0.998 39.352 38.460 -0.175 0.000 1.190 189 Y HN 0.489 nan 8.280 nan 0.000 0.587 190 T N -2.079 112.381 114.554 -0.157 0.000 3.010 190 T HA 0.263 4.613 4.350 0.000 0.000 0.252 190 T C 1.381 176.012 174.700 -0.116 0.000 0.963 190 T CA 0.828 62.826 62.100 -0.170 0.000 0.952 190 T CB 0.272 69.063 68.868 -0.129 0.000 1.182 190 T HN 0.466 nan 8.240 nan 0.000 0.495 191 G N 1.697 110.457 108.800 -0.067 0.000 2.176 191 G HA2 -0.168 3.792 3.960 0.000 0.000 0.253 191 G HA3 -0.168 3.792 3.960 0.000 0.000 0.253 191 G C -0.082 174.868 174.900 0.083 0.000 0.979 191 G CA 0.164 45.283 45.100 0.032 0.000 0.641 191 G HN 0.452 nan 8.290 nan 0.000 0.530 192 E N 0.317 120.523 120.200 0.009 0.000 2.281 192 E HA 0.480 4.830 4.350 0.000 0.000 0.257 192 E C -0.215 176.349 176.600 -0.060 0.000 0.971 192 E CA -0.814 55.590 56.400 0.007 0.000 0.839 192 E CB 0.944 30.639 29.700 -0.008 0.000 1.238 192 E HN 0.163 nan 8.360 nan 0.000 0.412 193 D N -0.693 119.667 120.400 -0.067 0.000 2.362 193 D HA 0.413 5.053 4.640 0.000 0.000 0.238 193 D C -0.107 176.100 176.300 -0.155 0.000 1.212 193 D CA 0.804 54.724 54.000 -0.134 0.000 0.902 193 D CB 0.624 41.363 40.800 -0.103 0.000 1.180 193 D HN 0.516 nan 8.370 nan 0.000 0.445 194 G N -0.118 108.501 108.800 -0.302 0.000 2.316 194 G HA2 0.410 4.370 3.960 0.000 0.000 0.296 194 G HA3 0.410 4.370 3.960 0.000 0.000 0.296 194 G C -2.055 172.550 174.900 -0.491 0.000 1.399 194 G CA -0.852 44.104 45.100 -0.240 0.000 0.833 194 G HN 0.348 nan 8.290 nan 0.000 0.565 195 Y N -0.255 120.029 120.300 -0.027 0.000 2.581 195 Y HA 0.674 5.224 4.550 0.000 0.000 0.345 195 Y C 0.177 176.078 175.900 0.003 0.000 1.036 195 Y CA -0.814 57.285 58.100 -0.001 0.000 1.042 195 Y CB 2.551 41.012 38.460 0.002 0.000 1.289 195 Y HN 0.517 nan 8.280 nan 0.000 0.471 196 E N 2.215 122.535 120.200 0.201 0.000 2.238 196 E HA 0.636 4.986 4.350 0.000 0.000 0.267 196 E C -1.462 175.202 176.600 0.107 0.000 0.887 196 E CA -0.772 55.678 56.400 0.083 0.000 0.769 196 E CB 2.796 32.524 29.700 0.048 0.000 1.187 196 E HN 0.438 nan 8.360 nan 0.000 0.416 197 I N 2.818 123.359 120.570 -0.047 0.000 2.439 197 I HA 0.260 4.430 4.170 0.000 0.000 0.285 197 I C -1.325 174.739 176.117 -0.089 0.000 1.021 197 I CA -0.753 60.562 61.300 0.025 0.000 1.091 197 I CB 0.827 38.843 38.000 0.027 0.000 1.242 197 I HN 0.411 nan 8.210 nan 0.000 0.439 198 Y N 5.683 125.970 120.300 -0.022 0.000 2.331 198 Y HA 0.557 5.107 4.550 0.000 0.000 0.338 198 Y C 0.390 176.280 175.900 -0.017 0.000 0.976 198 Y CA -0.929 57.143 58.100 -0.046 0.000 1.137 198 Y CB 1.404 39.779 38.460 -0.142 0.000 1.172 198 Y HN 0.645 nan 8.280 nan 0.000 0.478 199 C N 1.389 120.763 119.300 0.124 0.000 3.154 199 C HA 0.711 5.171 4.460 0.000 0.000 0.312 199 C C -0.251 174.790 174.990 0.085 0.000 1.349 199 C CA -1.707 57.369 59.018 0.097 0.000 1.518 199 C CB 1.607 29.401 27.740 0.090 0.000 1.934 199 C HN 0.870 nan 8.230 nan 0.000 0.462 200 R N 1.511 122.054 120.500 0.071 0.000 2.640 200 R HA 0.163 4.503 4.340 0.000 0.000 0.270 200 R C 1.376 177.717 176.300 0.068 0.000 1.024 200 R CA 0.340 56.477 56.100 0.062 0.000 1.085 200 R CB 0.487 30.817 30.300 0.049 0.000 0.963 200 R HN 0.895 nan 8.270 nan 0.000 0.426 201 S N 1.800 117.540 115.700 0.067 0.000 2.365 201 S HA -0.176 4.294 4.470 0.000 0.000 0.225 201 S C 1.012 175.650 174.600 0.063 0.000 1.039 201 S CA 1.630 59.872 58.200 0.071 0.000 1.033 201 S CB -0.134 63.108 63.200 0.069 0.000 0.887 201 S HN 0.595 nan 8.310 nan 0.000 0.447 202 D N 0.898 121.330 120.400 0.052 0.000 2.350 202 D HA -0.020 4.620 4.640 0.000 0.000 0.216 202 D C 0.899 177.231 176.300 0.055 0.000 0.968 202 D CA 0.678 54.704 54.000 0.045 0.000 0.894 202 D CB -0.215 40.603 40.800 0.031 0.000 0.909 202 D HN 0.345 nan 8.370 nan 0.000 0.520 203 D N -0.382 120.059 120.400 0.070 0.000 2.379 203 D HA 0.157 4.797 4.640 0.000 0.000 0.208 203 D C 0.948 177.331 176.300 0.139 0.000 1.065 203 D CA 0.000 54.058 54.000 0.097 0.000 0.848 203 D CB 0.193 41.045 40.800 0.087 0.000 0.949 203 D HN 0.050 nan 8.370 nan 0.000 0.509 207 I N 0.804 121.420 120.570 0.076 0.000 2.179 207 I HA -0.254 3.916 4.170 0.000 0.000 0.242 207 I C 2.409 178.532 176.117 0.011 0.000 1.088 207 I CA 1.553 62.858 61.300 0.007 0.000 1.357 207 I CB -0.450 37.601 38.000 0.086 0.000 1.051 207 I HN 0.442 nan 8.210 nan 0.000 0.409 208 W N 3.036 124.281 121.300 -0.092 0.000 2.317 208 W HA -0.265 4.395 4.660 0.000 0.000 0.318 208 W C 2.317 178.734 176.519 -0.170 0.000 1.227 208 W CA 1.812 59.075 57.345 -0.137 0.000 1.269 208 W CB -0.311 29.074 29.460 -0.126 0.000 1.155 208 W HN 0.111 nan 8.180 nan 0.000 0.484 209 K N -0.146 120.379 120.400 0.209 0.000 2.147 209 K HA -0.165 4.155 4.320 0.000 0.000 0.205 209 K C 1.855 178.424 176.600 -0.053 0.000 1.049 209 K CA 1.109 57.472 56.287 0.126 0.000 0.936 209 K CB -0.248 32.335 32.500 0.137 0.000 0.722 209 K HN 0.018 nan 8.250 nan 0.000 0.446 210 K N 0.870 121.169 120.400 -0.168 0.000 2.167 210 K HA 0.035 4.355 4.320 0.000 0.000 0.203 210 K C 2.098 178.610 176.600 -0.146 0.000 1.052 210 K CA 0.707 56.885 56.287 -0.183 0.000 0.956 210 K CB -0.113 32.223 32.500 -0.273 0.000 0.735 210 K HN 0.182 nan 8.250 nan 0.000 0.451 211 I N 1.564 122.022 120.570 -0.185 0.000 2.202 211 I HA -0.260 3.910 4.170 0.000 0.000 0.242 211 I C 2.334 178.302 176.117 -0.248 0.000 1.091 211 I CA 0.839 62.001 61.300 -0.230 0.000 1.368 211 I CB -0.594 37.221 38.000 -0.309 0.000 1.058 211 I HN 0.046 nan 8.210 nan 0.000 0.410 212 I N -0.102 120.285 120.570 -0.305 0.000 2.068 212 I HA -0.332 3.838 4.170 0.000 0.000 0.238 212 I C 2.038 178.099 176.117 -0.093 0.000 1.046 212 I CA 1.988 63.151 61.300 -0.228 0.000 1.306 212 I CB -0.917 36.998 38.000 -0.141 0.000 1.023 212 I HN 0.096 nan 8.210 nan 0.000 0.399 213 D N 1.480 121.850 120.400 -0.050 0.000 2.116 213 D HA -0.197 4.443 4.640 0.000 0.000 0.193 213 D C 2.281 178.574 176.300 -0.012 0.000 0.998 213 D CA 2.184 56.174 54.000 -0.016 0.000 0.836 213 D CB -0.346 40.446 40.800 -0.013 0.000 0.951 213 D HN 0.602 nan 8.370 nan 0.000 0.449 214 A N 0.025 122.826 122.820 -0.032 0.000 2.119 214 A HA 0.162 4.482 4.320 0.000 0.000 0.216 214 A C 2.176 179.787 177.584 0.045 0.000 1.152 214 A CA 1.526 53.561 52.037 -0.002 0.000 0.708 214 A CB -0.311 18.662 19.000 -0.044 0.000 0.805 214 A HN 0.299 nan 8.150 nan 0.000 0.460 215 G N -0.726 108.073 108.800 -0.001 0.000 2.887 215 G HA2 0.031 3.991 3.960 0.000 0.000 0.211 215 G HA3 0.031 3.991 3.960 0.000 0.000 0.211 215 G C 1.047 175.999 174.900 0.088 0.000 1.152 215 G CA 0.968 46.091 45.100 0.037 0.000 0.769 215 G HN 0.494 nan 8.290 nan 0.000 0.541 216 D N 1.935 122.357 120.400 0.036 0.000 2.116 216 D HA -0.128 4.512 4.640 0.000 0.000 0.193 216 D C 2.552 178.852 176.300 0.001 0.000 0.998 216 D CA 1.633 55.640 54.000 0.011 0.000 0.836 216 D CB -0.258 40.543 40.800 0.002 0.000 0.951 216 D HN 0.198 nan 8.370 nan 0.000 0.449 217 A N -1.465 121.344 122.820 -0.018 0.000 2.125 217 A HA -0.105 4.215 4.320 0.000 0.000 0.219 217 A C 1.419 178.840 177.584 -0.271 0.000 1.156 217 A CA 0.991 52.929 52.037 -0.164 0.000 0.671 217 A CB -0.773 18.070 19.000 -0.263 0.000 0.794 217 A HN 0.490 nan 8.150 nan 0.000 0.459 218 Y N -1.823 118.453 120.300 -0.040 0.000 2.444 218 Y HA 0.376 4.927 4.550 0.000 0.000 0.249 218 Y C 1.749 177.624 175.900 -0.041 0.000 1.134 218 Y CA 0.303 58.381 58.100 -0.037 0.000 1.261 218 Y CB 0.554 38.990 38.460 -0.041 0.000 1.143 218 Y HN 0.400 nan 8.280 nan 0.000 0.523 219 G N 0.535 109.375 108.800 0.067 0.000 2.141 219 G HA2 -0.236 3.724 3.960 0.000 0.000 0.231 219 G HA3 -0.236 3.724 3.960 0.000 0.000 0.231 219 G C -0.201 174.693 174.900 -0.011 0.000 0.984 219 G CA -0.141 44.971 45.100 0.019 0.000 0.660 219 G HN 0.157 nan 8.290 nan 0.000 0.525 220 L N 2.348 123.561 121.223 -0.017 0.000 2.462 220 L HA 0.640 4.980 4.340 0.000 0.000 0.272 220 L C 0.658 177.441 176.870 -0.145 0.000 1.166 220 L CA 0.002 54.784 54.840 -0.097 0.000 0.880 220 L CB -0.238 41.749 42.059 -0.119 0.000 1.142 220 L HN 0.546 nan 8.230 nan 0.000 0.473 221 I N 4.253 124.705 120.570 -0.196 0.000 2.785 221 I HA 0.643 4.813 4.170 0.000 0.000 0.302 221 I C -2.602 173.271 176.117 -0.406 0.000 1.069 221 I CA -2.377 58.784 61.300 -0.233 0.000 1.045 221 I CB 2.236 40.153 38.000 -0.138 0.000 1.236 221 I HN 0.402 nan 8.210 nan 0.000 0.429 222 P HA 0.147 nan 4.420 nan 0.000 0.271 222 P C -0.938 175.983 177.300 -0.633 0.000 1.216 222 P CA -0.063 62.517 63.100 -0.867 0.000 0.771 222 P CB 0.744 31.619 31.700 -1.376 0.000 0.864 223 C N 2.862 121.803 119.300 -0.598 0.000 2.507 223 C HA 0.766 5.226 4.460 0.000 0.000 0.319 223 C C 1.132 176.117 174.990 -0.008 0.000 1.208 223 C CA -0.194 58.570 59.018 -0.423 0.000 1.619 223 C CB 1.581 28.618 27.740 -1.172 0.000 2.230 223 C HN 0.718 nan 8.230 nan 0.000 0.492 224 G N 0.896 109.818 108.800 0.203 0.000 2.671 224 G HA2 0.526 4.487 3.960 0.000 0.000 0.275 224 G HA3 0.526 4.487 3.960 0.000 0.000 0.275 224 G C 0.649 175.653 174.900 0.174 0.000 1.368 224 G CA -0.607 44.588 45.100 0.159 0.000 1.044 224 G HN 0.726 nan 8.290 nan 0.000 0.543 225 L N 0.252 121.474 121.223 -0.003 0.000 2.083 225 L HA 0.013 4.353 4.340 0.000 0.000 0.209 225 L C 3.104 179.968 176.870 -0.010 0.000 1.083 225 L CA 1.283 56.069 54.840 -0.090 0.000 0.752 225 L CB -0.543 41.283 42.059 -0.390 0.000 0.899 225 L HN 0.668 nan 8.230 nan 0.000 0.433 226 G N -0.165 108.637 108.800 0.003 0.000 2.459 226 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 226 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 226 G C 1.742 176.699 174.900 0.095 0.000 1.183 226 G CA 0.876 45.994 45.100 0.031 0.000 0.776 226 G HN 0.469 nan 8.290 nan 0.000 0.552 227 A N 0.409 123.321 122.820 0.154 0.000 1.968 227 A HA 0.100 4.420 4.320 0.000 0.000 0.217 227 A C 2.286 180.039 177.584 0.282 0.000 1.169 227 A CA 1.653 53.830 52.037 0.234 0.000 0.638 227 A CB -0.410 18.720 19.000 0.216 0.000 0.812 227 A HN 0.384 nan 8.150 nan 0.000 0.446 228 R N -0.165 120.538 120.500 0.338 0.000 2.103 228 R HA -0.229 4.111 4.340 0.000 0.000 0.242 228 R C 1.748 178.096 176.300 0.080 0.000 1.142 228 R CA 2.161 58.345 56.100 0.141 0.000 0.960 228 R CB -0.391 29.957 30.300 0.080 0.000 0.858 228 R HN 0.445 nan 8.270 nan 0.000 0.439 229 D N -0.828 119.636 120.400 0.108 0.000 2.117 229 D HA -0.110 4.530 4.640 0.000 0.000 0.198 229 D C 1.839 178.216 176.300 0.129 0.000 0.982 229 D CA 1.942 56.005 54.000 0.105 0.000 0.828 229 D CB -0.032 40.817 40.800 0.081 0.000 0.967 229 D HN 0.465 nan 8.370 nan 0.000 0.464 230 T N -1.571 113.080 114.554 0.162 0.000 2.857 230 T HA -0.077 4.273 4.350 0.000 0.000 0.266 230 T C 2.326 177.255 174.700 0.383 0.000 1.048 230 T CA 0.720 62.974 62.100 0.257 0.000 1.139 230 T CB -0.611 68.383 68.868 0.210 0.000 0.874 230 T HN 0.114 nan 8.240 nan 0.000 0.455 231 L N 1.575 122.924 121.223 0.210 0.000 1.976 231 L HA -0.086 4.254 4.340 0.000 0.000 0.209 231 L C 3.113 179.953 176.870 -0.052 0.000 1.071 231 L CA 2.075 56.888 54.840 -0.045 0.000 0.746 231 L CB -0.561 41.371 42.059 -0.212 0.000 0.890 231 L HN 0.330 nan 8.230 nan 0.000 0.432 232 R N 0.193 120.594 120.500 -0.166 0.000 2.091 232 R HA -0.252 4.088 4.340 0.000 0.000 0.238 232 R C 2.201 178.437 176.300 -0.107 0.000 1.136 232 R CA 1.970 57.852 56.100 -0.363 0.000 0.959 232 R CB -1.668 28.039 30.300 -0.988 0.000 0.856 232 R HN 0.285 nan 8.270 nan 0.000 0.437 233 F N 1.695 121.601 119.950 -0.072 0.000 2.091 233 F HA -0.186 4.341 4.527 0.000 0.000 0.299 233 F C 1.970 177.859 175.800 0.147 0.000 1.103 233 F CA 2.089 60.120 58.000 0.052 0.000 1.228 233 F CB -0.133 38.929 39.000 0.103 0.000 0.984 233 F HN 0.138 nan 8.300 nan 0.000 0.477 234 E N 0.099 120.399 120.200 0.166 0.000 2.077 234 E HA -0.192 4.158 4.350 0.000 0.000 0.193 234 E C 2.000 178.634 176.600 0.057 0.000 0.989 234 E CA 0.958 57.466 56.400 0.181 0.000 0.800 234 E CB -0.363 29.503 29.700 0.277 0.000 0.746 234 E HN 0.487 nan 8.360 nan 0.000 0.452 235 A N 1.112 123.943 122.820 0.017 0.000 2.259 235 A HA -0.042 4.278 4.320 0.000 0.000 0.208 235 A C 0.711 178.222 177.584 -0.121 0.000 1.201 235 A CA 0.297 52.325 52.037 -0.015 0.000 0.824 235 A CB -0.243 18.748 19.000 -0.014 0.000 0.838 235 A HN 0.318 nan 8.150 nan 0.000 0.485 236 N N -0.974 117.602 118.700 -0.206 0.000 2.735 236 N HA -0.158 4.582 4.740 0.000 0.000 0.248 236 N C -0.578 174.868 175.510 -0.106 0.000 1.083 236 N CA 0.780 53.701 53.050 -0.215 0.000 0.703 236 N CB -1.892 36.451 38.487 -0.240 0.000 1.005 236 N HN 0.572 nan 8.380 nan 0.000 0.550 237 I N 1.136 121.635 120.570 -0.118 0.000 2.365 237 I HA 0.288 4.458 4.170 0.000 0.000 0.291 237 I C -1.654 174.474 176.117 0.018 0.000 1.004 237 I CA -1.818 59.431 61.300 -0.086 0.000 1.311 237 I CB 1.151 38.990 38.000 -0.269 0.000 1.401 237 I HN 0.009 nan 8.210 nan 0.000 0.491 238 P HA 0.106 nan 4.420 nan 0.000 0.271 238 P C -0.977 176.488 177.300 0.275 0.000 1.218 238 P CA -0.386 62.815 63.100 0.169 0.000 0.780 238 P CB 1.300 33.102 31.700 0.171 0.000 0.901 239 L N 3.968 125.334 121.223 0.238 0.000 2.325 239 L HA 0.395 4.735 4.340 0.000 0.000 0.281 239 L C -0.669 176.312 176.870 0.186 0.000 1.004 239 L CA -1.218 53.785 54.840 0.272 0.000 0.823 239 L CB 0.757 42.971 42.059 0.258 0.000 1.236 239 L HN 0.231 nan 8.230 nan 0.000 0.415 240 Y N 5.284 125.655 120.300 0.118 0.000 2.717 240 Y HA 0.379 4.929 4.550 0.000 0.000 0.330 240 Y C 1.353 177.282 175.900 0.048 0.000 1.217 240 Y CA 1.699 59.842 58.100 0.072 0.000 1.506 240 Y CB 0.729 39.215 38.460 0.044 0.000 1.268 240 Y HN 0.883 nan 8.280 nan 0.000 0.561 241 G N 3.473 112.010 108.800 -0.439 0.000 2.218 241 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 241 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 241 G C 0.535 175.349 174.900 -0.143 0.000 0.994 241 G CA 0.569 45.543 45.100 -0.210 0.000 0.637 241 G HN 0.610 nan 8.290 nan 0.000 0.505 242 Q N -1.180 118.564 119.800 -0.093 0.000 2.245 242 Q HA 0.291 4.631 4.340 0.000 0.000 0.172 242 Q C 1.849 177.875 176.000 0.043 0.000 0.604 242 Q CA 0.528 56.356 55.803 0.041 0.000 0.812 242 Q CB 0.154 28.926 28.738 0.056 0.000 1.149 242 Q HN 0.214 nan 8.270 nan 0.000 0.467 243 E N 0.415 120.638 120.200 0.039 0.000 2.299 243 E HA 0.135 4.485 4.350 0.000 0.000 0.193 243 E C -0.243 176.344 176.600 -0.022 0.000 0.998 243 E CA 0.543 56.962 56.400 0.031 0.000 0.851 243 E CB 0.487 30.227 29.700 0.067 0.000 0.795 243 E HN 0.131 nan 8.360 nan 0.000 0.492 244 L N -0.137 121.031 121.223 -0.092 0.000 2.385 244 L HA 0.548 4.888 4.340 0.000 0.000 0.273 244 L C -0.338 176.165 176.870 -0.610 0.000 0.990 244 L CA -0.464 54.271 54.840 -0.175 0.000 0.821 244 L CB 2.350 44.425 42.059 0.026 0.000 1.279 244 L HN -0.145 nan 8.230 nan 0.000 0.412 245 T N -0.123 114.165 114.554 -0.443 0.000 2.749 245 T HA 0.187 4.537 4.350 0.000 0.000 0.310 245 T C 0.332 174.975 174.700 -0.097 0.000 1.496 245 T CA -0.624 61.200 62.100 -0.461 0.000 1.006 245 T CB 2.161 70.876 68.868 -0.255 0.000 1.457 245 T HN 0.587 nan 8.240 nan 0.000 0.497 246 R N 1.100 121.602 120.500 0.004 0.000 2.139 246 R HA -0.071 4.269 4.340 0.000 0.000 0.243 246 R C 1.159 177.443 176.300 -0.026 0.000 1.145 246 R CA 2.223 58.342 56.100 0.032 0.000 0.976 246 R CB -0.272 30.000 30.300 -0.046 0.000 0.866 246 R HN 0.559 nan 8.270 nan 0.000 0.449 247 D N -0.945 119.429 120.400 -0.043 0.000 2.367 247 D HA 0.103 4.743 4.640 0.000 0.000 0.207 247 D C 0.046 176.327 176.300 -0.030 0.000 1.034 247 D CA 0.312 54.286 54.000 -0.042 0.000 0.861 247 D CB 0.559 41.332 40.800 -0.045 0.000 0.943 247 D HN 0.239 nan 8.370 nan 0.000 0.515 248 I N 1.406 121.957 120.570 -0.032 0.000 2.404 248 I HA 0.096 4.266 4.170 0.000 0.000 0.293 248 I C 0.693 176.806 176.117 -0.007 0.000 0.992 248 I CA -0.618 60.666 61.300 -0.027 0.000 1.149 248 I CB 1.959 39.932 38.000 -0.044 0.000 1.315 248 I HN -0.225 nan 8.210 nan 0.000 0.446 249 T N 2.266 116.818 114.554 -0.004 0.000 2.913 249 T HA 0.326 4.676 4.350 0.000 0.000 0.287 249 T C -1.940 172.753 174.700 -0.011 0.000 1.008 249 T CA -1.851 60.252 62.100 0.004 0.000 1.067 249 T CB 1.608 70.480 68.868 0.006 0.000 0.996 249 T HN 0.272 nan 8.240 nan 0.000 0.513 250 P HA -0.130 nan 4.420 nan 0.000 0.217 250 P C 1.613 178.870 177.300 -0.072 0.000 1.151 250 P CA 0.859 63.927 63.100 -0.054 0.000 0.849 250 P CB -0.097 31.555 31.700 -0.081 0.000 0.787 251 I N -0.169 120.367 120.570 -0.055 0.000 2.163 251 I HA -0.187 3.983 4.170 0.000 0.000 0.240 251 I C 2.139 178.230 176.117 -0.043 0.000 1.081 251 I CA 1.541 62.807 61.300 -0.058 0.000 1.353 251 I CB -1.849 36.121 38.000 -0.050 0.000 1.054 251 I HN 0.125 nan 8.210 nan 0.000 0.407 252 E N 1.268 121.449 120.200 -0.031 0.000 2.097 252 E HA -0.202 4.148 4.350 0.000 0.000 0.196 252 E C 2.115 178.701 176.600 -0.023 0.000 1.000 252 E CA 1.561 57.946 56.400 -0.025 0.000 0.804 252 E CB -0.245 29.443 29.700 -0.021 0.000 0.740 252 E HN 0.505 nan 8.360 nan 0.000 0.454 253 A N 0.254 123.060 122.820 -0.023 0.000 2.239 253 A HA 0.158 4.478 4.320 0.000 0.000 0.209 253 A C 1.777 179.352 177.584 -0.015 0.000 1.171 253 A CA 0.944 52.974 52.037 -0.012 0.000 0.768 253 A CB -0.471 18.530 19.000 0.001 0.000 0.790 253 A HN 0.379 nan 8.150 nan 0.000 0.478 254 G N -0.435 108.347 108.800 -0.031 0.000 2.136 254 G HA2 -0.260 3.701 3.960 0.000 0.000 0.242 254 G HA3 -0.260 3.701 3.960 0.000 0.000 0.242 254 G C 0.441 175.316 174.900 -0.042 0.000 0.989 254 G CA 0.381 45.473 45.100 -0.014 0.000 0.682 254 G HN 1.421 nan 8.290 nan 0.000 0.522 255 I N -2.365 118.092 120.570 -0.189 0.000 3.517 255 I HA 0.635 4.805 4.170 0.000 0.000 0.346 255 I C 1.510 177.226 176.117 -0.668 0.000 1.510 255 I CA 0.100 61.032 61.300 -0.612 0.000 1.090 255 I CB 0.161 37.947 38.000 -0.356 0.000 1.506 255 I HN -0.008 nan 8.210 nan 0.000 0.477 256 G N 2.056 110.639 108.800 -0.361 0.000 2.448 256 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 256 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 256 G C 1.202 176.002 174.900 -0.166 0.000 1.127 256 G CA 1.049 46.029 45.100 -0.201 0.000 0.766 256 G HN 0.729 nan 8.290 nan 0.000 0.552 257 F N 0.804 120.765 119.950 0.017 0.000 2.333 257 F HA 0.268 4.795 4.527 0.000 0.000 0.300 257 F C 2.267 178.067 175.800 0.001 0.000 1.083 257 F CA 0.285 58.293 58.000 0.013 0.000 1.395 257 F CB -0.512 38.497 39.000 0.014 0.000 1.056 257 F HN 0.148 nan 8.300 nan 0.000 0.529 258 A N 0.345 123.003 122.820 -0.270 0.000 2.275 258 A HA 0.426 4.746 4.320 0.000 0.000 0.212 258 A C 0.388 177.851 177.584 -0.202 0.000 1.201 258 A CA 0.053 51.994 52.037 -0.161 0.000 0.843 258 A CB -0.598 18.252 19.000 -0.251 0.000 0.873 258 A HN 0.130 nan 8.150 nan 0.000 0.492 259 V N 1.953 121.773 119.914 -0.157 0.000 2.311 259 V HA 0.232 4.352 4.120 0.000 0.000 0.275 259 V C -0.573 175.514 176.094 -0.011 0.000 1.022 259 V CA -0.774 61.453 62.300 -0.122 0.000 0.830 259 V CB 1.158 32.953 31.823 -0.047 0.000 1.012 259 V HN 0.186 nan 8.190 nan 0.000 0.452 260 K N 4.904 125.249 120.400 -0.091 0.000 2.265 260 K HA 0.212 4.532 4.320 0.000 0.000 0.242 260 K C 1.309 177.988 176.600 0.130 0.000 1.137 260 K CA -0.310 55.983 56.287 0.011 0.000 1.082 260 K CB -0.034 32.422 32.500 -0.074 0.000 1.731 260 K HN 0.840 nan 8.250 nan 0.000 0.392 261 H N 0.689 119.837 119.070 0.131 0.000 2.489 261 H HA 0.015 4.571 4.556 0.000 0.000 0.293 261 H C 0.028 175.458 175.328 0.169 0.000 1.066 261 H CA 0.748 56.946 56.048 0.251 0.000 1.305 261 H CB 0.401 30.256 29.762 0.155 0.000 1.386 261 H HN 0.041 nan 8.280 nan 0.000 0.551 262 K N 1.622 121.806 120.400 -0.360 0.000 2.500 262 K HA 0.161 4.481 4.320 0.000 0.000 0.206 262 K C 0.270 176.823 176.600 -0.078 0.000 1.034 262 K CA -0.266 55.860 56.287 -0.268 0.000 1.179 262 K CB 0.714 33.007 32.500 -0.345 0.000 0.884 262 K HN 0.278 nan 8.250 nan 0.000 0.493 263 K N 1.628 122.042 120.400 0.023 0.000 2.448 263 K HA -0.081 4.239 4.320 0.000 0.000 0.278 263 K C 1.343 177.965 176.600 0.038 0.000 1.009 263 K CA 0.266 56.579 56.287 0.043 0.000 0.995 263 K CB 0.660 33.223 32.500 0.105 0.000 0.917 263 K HN 0.314 nan 8.250 nan 0.000 0.481 264 E N 1.453 121.658 120.200 0.008 0.000 2.150 264 E HA -0.120 4.231 4.350 0.000 0.000 0.193 264 E C 0.460 177.060 176.600 0.001 0.000 0.985 264 E CA 0.668 57.065 56.400 -0.004 0.000 0.814 264 E CB 0.156 29.849 29.700 -0.011 0.000 0.752 264 E HN 0.272 nan 8.360 nan 0.000 0.466 265 S N 0.684 116.398 115.700 0.022 0.000 2.564 265 S HA 0.016 4.486 4.470 0.000 0.000 0.278 265 S C -0.248 174.380 174.600 0.046 0.000 1.333 265 S CA -0.734 57.479 58.200 0.021 0.000 1.048 265 S CB 0.748 63.959 63.200 0.019 0.000 0.900 265 S HN 0.251 nan 8.310 nan 0.000 0.505 266 D N 2.445 122.816 120.400 -0.048 0.000 2.345 266 D HA 0.398 5.038 4.640 0.000 0.000 0.247 266 D C -0.471 175.756 176.300 -0.121 0.000 1.108 266 D CA -0.048 53.859 54.000 -0.155 0.000 0.894 266 D CB 0.361 41.039 40.800 -0.204 0.000 1.203 266 D HN 0.426 nan 8.370 nan 0.000 0.430 267 F N 0.333 120.151 119.950 -0.221 0.000 2.603 267 F HA 0.540 5.067 4.527 0.000 0.000 0.317 267 F C -0.756 174.900 175.800 -0.240 0.000 1.066 267 F CA -1.553 56.281 58.000 -0.276 0.000 0.941 267 F CB 0.339 39.246 39.000 -0.155 0.000 1.291 267 F HN 0.047 nan 8.300 nan 0.000 0.472 268 F N 1.849 121.859 119.950 0.101 0.000 2.571 268 F HA 0.400 4.927 4.527 0.000 0.000 0.384 268 F C 1.364 177.219 175.800 0.091 0.000 1.058 268 F CA 1.462 59.495 58.000 0.054 0.000 1.200 268 F CB 0.444 39.511 39.000 0.112 0.000 1.077 268 F HN 1.008 nan 8.300 nan 0.000 0.558 269 G N 2.402 111.297 108.800 0.158 0.000 2.195 269 G HA2 -0.341 3.619 3.960 0.000 0.000 0.224 269 G HA3 -0.341 3.619 3.960 0.000 0.000 0.224 269 G C 1.251 176.103 174.900 -0.081 0.000 0.990 269 G CA 0.301 45.459 45.100 0.098 0.000 0.639 269 G HN 0.663 nan 8.290 nan 0.000 0.514 270 K N 1.339 121.449 120.400 -0.483 0.000 2.020 270 K HA -0.172 4.148 4.320 0.000 0.000 0.212 270 K C 2.893 179.313 176.600 -0.301 0.000 1.050 270 K CA 2.782 58.560 56.287 -0.848 0.000 0.929 270 K CB -0.334 31.373 32.500 -1.322 0.000 0.714 270 K HN 0.739 nan 8.250 nan 0.000 0.443 271 S N -0.131 115.448 115.700 -0.201 0.000 2.355 271 S HA -0.105 4.365 4.470 0.000 0.000 0.222 271 S C 2.085 176.661 174.600 -0.039 0.000 1.031 271 S CA 1.342 59.487 58.200 -0.092 0.000 0.993 271 S CB -0.595 62.563 63.200 -0.071 0.000 0.859 271 S HN 0.159 nan 8.310 nan 0.000 0.453 272 V N 2.407 122.305 119.914 -0.027 0.000 2.287 272 V HA -0.140 3.980 4.120 0.000 0.000 0.248 272 V C 2.638 178.734 176.094 0.004 0.000 1.053 272 V CA 2.034 64.332 62.300 -0.002 0.000 1.027 272 V CB -0.864 30.969 31.823 0.015 0.000 0.646 272 V HN 0.500 nan 8.190 nan 0.000 0.447 273 L N -0.241 120.994 121.223 0.021 0.000 2.141 273 L HA -0.114 4.226 4.340 0.000 0.000 0.209 273 L C 2.521 179.399 176.870 0.013 0.000 1.094 273 L CA 1.413 56.279 54.840 0.043 0.000 0.763 273 L CB -0.569 41.573 42.059 0.138 0.000 0.908 273 L HN 0.329 nan 8.230 nan 0.000 0.437 274 S N -0.598 115.125 115.700 0.038 0.000 2.387 274 S HA -0.185 4.285 4.470 0.000 0.000 0.226 274 S C 1.850 176.447 174.600 -0.006 0.000 1.026 274 S CA 0.988 59.225 58.200 0.063 0.000 0.972 274 S CB -0.060 63.247 63.200 0.178 0.000 0.814 274 S HN 0.413 nan 8.310 nan 0.000 0.477 275 E N 1.103 121.300 120.200 -0.005 0.000 2.152 275 E HA -0.123 4.227 4.350 0.000 0.000 0.192 275 E C 2.076 178.658 176.600 -0.031 0.000 0.983 275 E CA 0.729 57.123 56.400 -0.011 0.000 0.818 275 E CB 0.014 29.711 29.700 -0.006 0.000 0.758 275 E HN 0.526 nan 8.360 nan 0.000 0.467 276 Q N -0.176 119.600 119.800 -0.040 0.000 2.187 276 Q HA -0.087 4.253 4.340 0.000 0.000 0.199 276 Q C 2.078 178.027 176.000 -0.084 0.000 0.957 276 Q CA 0.663 56.437 55.803 -0.048 0.000 0.857 276 Q CB 0.193 28.909 28.738 -0.037 0.000 0.929 276 Q HN -0.011 nan 8.270 nan 0.000 0.453 277 K N 0.960 121.271 120.400 -0.148 0.000 2.002 277 K HA -0.181 4.139 4.320 0.000 0.000 0.209 277 K C 1.881 178.360 176.600 -0.201 0.000 1.048 277 K CA 1.300 57.429 56.287 -0.265 0.000 0.930 277 K CB -0.171 31.935 32.500 -0.655 0.000 0.714 277 K HN 0.282 nan 8.250 nan 0.000 0.438 278 E N 0.535 120.646 120.200 -0.147 0.000 2.015 278 E HA -0.129 4.221 4.350 0.000 0.000 0.191 278 E C 1.207 177.787 176.600 -0.033 0.000 0.991 278 E CA 1.026 57.396 56.400 -0.050 0.000 0.802 278 E CB 0.107 29.812 29.700 0.008 0.000 0.759 278 E HN 0.195 nan 8.360 nan 0.000 0.447 279 N N -0.151 118.531 118.700 -0.030 0.000 2.398 279 N HA 0.111 4.851 4.740 0.000 0.000 0.188 279 N C -0.001 175.497 175.510 -0.021 0.000 1.122 279 N CA 0.925 53.964 53.050 -0.018 0.000 0.866 279 N CB 1.015 39.495 38.487 -0.011 0.000 0.970 279 N HN 0.284 nan 8.380 nan 0.000 0.462 280 G N 0.095 108.876 108.800 -0.032 0.000 2.767 280 G HA2 0.082 4.042 3.960 0.000 0.000 0.686 280 G HA3 0.082 4.042 3.960 0.000 0.000 0.686 280 G C -0.419 174.466 174.900 -0.025 0.000 1.213 280 G CA -0.447 44.636 45.100 -0.028 0.000 0.803 280 G HN 0.412 nan 8.290 nan 0.000 0.603 281 A N 1.297 124.101 122.820 -0.026 0.000 2.304 281 A HA 0.775 5.096 4.320 0.000 0.000 0.271 281 A C 1.519 179.092 177.584 -0.018 0.000 1.091 281 A CA 0.620 52.644 52.037 -0.022 0.000 0.812 281 A CB 0.638 19.623 19.000 -0.024 0.000 1.056 281 A HN 1.857 nan 8.150 nan 0.000 0.489 282 K N 0.254 120.645 120.400 -0.016 0.000 2.366 282 K HA 0.031 4.351 4.320 0.000 0.000 0.198 282 K C 0.414 177.004 176.600 -0.016 0.000 1.044 282 K CA 0.812 57.091 56.287 -0.014 0.000 0.973 282 K CB 0.108 32.600 32.500 -0.013 0.000 0.767 282 K HN 0.588 nan 8.250 nan 0.000 0.475 283 R N 0.305 120.794 120.500 -0.018 0.000 2.854 283 R HA 0.420 4.760 4.340 0.000 0.000 0.271 283 R C -1.330 174.959 176.300 -0.019 0.000 0.994 283 R CA -0.980 55.109 56.100 -0.019 0.000 0.945 283 R CB 1.994 32.280 30.300 -0.022 0.000 1.194 283 R HN -0.068 nan 8.270 nan 0.000 0.476 284 K N 1.974 122.363 120.400 -0.018 0.000 2.565 284 K HA 0.250 4.570 4.320 0.000 0.000 0.251 284 K C -1.235 175.355 176.600 -0.017 0.000 0.956 284 K CA -0.585 55.692 56.287 -0.018 0.000 0.809 284 K CB 1.741 34.232 32.500 -0.016 0.000 1.267 284 K HN 0.439 nan 8.250 nan 0.000 0.438 285 L N 5.958 127.170 121.223 -0.019 0.000 2.433 285 L HA 0.205 4.545 4.340 0.000 0.000 0.275 285 L C -0.097 176.753 176.870 -0.035 0.000 1.128 285 L CA -0.092 54.736 54.840 -0.020 0.000 0.875 285 L CB 0.685 42.731 42.059 -0.021 0.000 1.171 285 L HN 0.491 nan 8.230 nan 0.000 0.463 286 V N 2.197 122.097 119.914 -0.025 0.000 3.046 286 V HA 0.858 4.979 4.120 0.000 0.000 0.316 286 V C 0.227 176.304 176.094 -0.028 0.000 1.104 286 V CA -0.643 61.635 62.300 -0.036 0.000 1.006 286 V CB 1.639 33.457 31.823 -0.008 0.000 1.058 286 V HN 0.698 nan 8.190 nan 0.000 0.440 287 G N 1.389 110.158 108.800 -0.053 0.000 2.395 287 G HA2 0.608 4.569 3.960 0.000 0.000 0.283 287 G HA3 0.608 4.569 3.960 0.000 0.000 0.283 287 G C -0.917 174.101 174.900 0.197 0.000 1.178 287 G CA -0.695 44.453 45.100 0.080 0.000 0.837 287 G HN 0.814 nan 8.290 nan 0.000 0.518 288 L N 1.173 122.561 121.223 0.274 0.000 2.362 288 L HA 0.537 4.877 4.340 0.000 0.000 0.275 288 L C 0.164 177.135 176.870 0.170 0.000 0.998 288 L CA -0.638 54.314 54.840 0.186 0.000 0.820 288 L CB 2.305 44.452 42.059 0.147 0.000 1.270 288 L HN 0.627 nan 8.230 nan 0.000 0.415 292 E N 2.163 122.379 120.200 0.026 0.000 3.466 292 E HA 0.266 4.616 4.350 0.000 0.000 0.265 292 E C 0.067 176.681 176.600 0.023 0.000 1.291 292 E CA -0.691 55.722 56.400 0.022 0.000 1.226 292 E CB 0.944 30.657 29.700 0.020 0.000 1.404 292 E HN -0.015 nan 8.360 nan 0.000 0.697 293 K N 0.464 120.877 120.400 0.021 0.000 2.316 293 K HA 0.395 4.716 4.320 0.000 0.000 0.289 293 K C -0.678 175.941 176.600 0.032 0.000 1.070 293 K CA 0.102 56.402 56.287 0.022 0.000 0.928 293 K CB 0.234 32.743 32.500 0.015 0.000 1.039 293 K HN 0.629 nan 8.250 nan 0.000 0.480 294 G N 3.341 112.164 108.800 0.039 0.000 2.352 294 G HA2 0.112 4.072 3.960 0.000 0.000 0.303 294 G HA3 0.112 4.072 3.960 0.000 0.000 0.303 294 G C -1.363 173.580 174.900 0.071 0.000 1.593 294 G CA -1.010 44.126 45.100 0.060 0.000 0.963 294 G HN 0.498 nan 8.290 nan 0.000 0.685 295 I N 2.963 123.584 120.570 0.085 0.000 2.315 295 I HA 0.349 4.520 4.170 0.000 0.000 0.291 295 I C -1.696 174.481 176.117 0.099 0.000 1.006 295 I CA -1.955 59.382 61.300 0.062 0.000 1.265 295 I CB 2.061 40.078 38.000 0.029 0.000 1.387 295 I HN 0.232 nan 8.210 nan 0.000 0.475 296 P HA 0.356 nan 4.420 nan 0.000 0.282 296 P C -1.228 175.926 177.300 -0.243 0.000 1.249 296 P CA -0.475 62.614 63.100 -0.018 0.000 0.806 296 P CB 1.052 32.773 31.700 0.035 0.000 0.984 297 R N 0.092 120.201 120.500 -0.653 0.000 2.795 297 R HA 0.386 4.726 4.340 0.000 0.000 0.268 297 R C -0.127 175.851 176.300 -0.537 0.000 1.041 297 R CA -0.917 54.862 56.100 -0.535 0.000 0.927 297 R CB 0.452 30.498 30.300 -0.423 0.000 1.235 297 R HN 0.488 nan 8.270 nan 0.000 0.463 298 H N -0.206 118.679 119.070 -0.308 0.000 3.070 298 H HA 0.038 4.594 4.556 0.000 0.000 0.313 298 H C 0.722 175.980 175.328 -0.115 0.000 0.997 298 H CA 2.735 58.688 56.048 -0.158 0.000 1.438 298 H CB 0.462 30.176 29.762 -0.080 0.000 1.455 298 H HN 0.903 nan 8.280 nan 0.000 0.575 299 G N 4.714 113.161 108.800 -0.589 0.000 2.238 299 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 299 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 299 G C -0.418 174.505 174.900 0.039 0.000 0.996 299 G CA -0.051 44.849 45.100 -0.334 0.000 0.632 299 G HN 0.581 nan 8.290 nan 0.000 0.503 300 Y N 2.966 123.203 120.300 -0.105 0.000 2.569 300 Y HA 0.387 4.937 4.550 0.000 0.000 0.332 300 Y C 1.199 177.061 175.900 -0.064 0.000 1.120 300 Y CA -0.860 57.215 58.100 -0.042 0.000 1.416 300 Y CB -0.045 38.414 38.460 -0.001 0.000 1.210 300 Y HN 0.394 nan 8.280 nan 0.000 0.528 301 E N 1.791 122.031 120.200 0.066 0.000 2.442 301 E HA 0.270 4.620 4.350 0.000 0.000 0.262 301 E C -0.808 175.698 176.600 -0.158 0.000 1.004 301 E CA -0.147 56.176 56.400 -0.129 0.000 0.928 301 E CB 0.619 30.210 29.700 -0.183 0.000 0.937 301 E HN 0.232 nan 8.360 nan 0.000 0.446 302 V N 3.663 123.373 119.914 -0.339 0.000 2.555 302 V HA 0.450 4.570 4.120 0.000 0.000 0.302 302 V C -0.782 175.062 176.094 -0.418 0.000 1.038 302 V CA -0.678 61.502 62.300 -0.199 0.000 0.887 302 V CB 0.658 32.437 31.823 -0.072 0.000 0.991 302 V HN 0.492 nan 8.190 nan 0.000 0.434 303 F N 2.298 122.259 119.950 0.018 0.000 2.577 303 F HA 0.702 5.229 4.527 0.000 0.000 0.318 303 F C -0.013 175.794 175.800 0.013 0.000 1.065 303 F CA -0.551 57.456 58.000 0.011 0.000 0.929 303 F CB 2.118 41.121 39.000 0.004 0.000 1.237 303 F HN 0.414 nan 8.300 nan 0.000 0.468 304 Q N 1.696 121.619 119.800 0.205 0.000 2.331 304 Q HA 0.361 4.701 4.340 0.000 0.000 0.272 304 Q C -0.752 175.315 176.000 0.111 0.000 1.062 304 Q CA -0.624 55.255 55.803 0.126 0.000 0.806 304 Q CB 1.383 30.166 28.738 0.075 0.000 1.312 304 Q HN 0.745 nan 8.270 nan 0.000 0.431 305 N N 2.276 121.021 118.700 0.075 0.000 2.714 305 N HA -0.224 4.516 4.740 0.000 0.000 0.250 305 N C 0.443 175.982 175.510 0.048 0.000 1.117 305 N CA 1.533 54.613 53.050 0.049 0.000 0.719 305 N CB -1.639 36.874 38.487 0.042 0.000 1.081 305 N HN 1.134 nan 8.380 nan 0.000 0.557 306 G N -1.260 107.571 108.800 0.052 0.000 2.168 306 G HA2 -0.366 3.594 3.960 0.000 0.000 0.257 306 G HA3 -0.366 3.594 3.960 0.000 0.000 0.257 306 G C -0.163 174.806 174.900 0.115 0.000 0.997 306 G CA 1.016 46.116 45.100 0.001 0.000 0.708 306 G HN 0.514 nan 8.290 nan 0.000 0.520 307 K N 0.321 120.852 120.400 0.217 0.000 2.259 307 K HA 0.580 4.900 4.320 0.000 0.000 0.252 307 K C -0.035 176.746 176.600 0.301 0.000 0.936 307 K CA -0.622 55.803 56.287 0.229 0.000 0.810 307 K CB 1.885 34.452 32.500 0.111 0.000 1.143 307 K HN 0.204 nan 8.250 nan 0.000 0.427 308 S N 1.261 117.075 115.700 0.191 0.000 2.498 308 S HA 0.066 4.536 4.470 0.000 0.000 0.281 308 S C 0.945 175.469 174.600 -0.128 0.000 1.265 308 S CA -0.533 57.562 58.200 -0.174 0.000 1.071 308 S CB -0.083 63.004 63.200 -0.188 0.000 0.894 308 S HN 0.459 nan 8.310 nan 0.000 0.491 309 V N 2.769 122.575 119.914 -0.179 0.000 3.645 309 V HA 0.710 4.830 4.120 0.000 0.000 0.275 309 V C 0.917 176.945 176.094 -0.110 0.000 1.356 309 V CA 0.755 62.998 62.300 -0.095 0.000 1.051 309 V CB -0.508 31.293 31.823 -0.036 0.000 0.828 309 V HN 1.025 nan 8.190 nan 0.000 0.441 310 G N -0.006 108.688 108.800 -0.177 0.000 2.399 310 G HA2 0.441 4.401 3.960 0.000 0.000 0.256 310 G HA3 0.441 4.401 3.960 0.000 0.000 0.256 310 G C -1.617 173.190 174.900 -0.155 0.000 1.236 310 G CA -0.220 44.800 45.100 -0.134 0.000 0.914 310 G HN 0.390 nan 8.290 nan 0.000 0.482 311 K N -0.901 119.442 120.400 -0.094 0.000 2.562 311 K HA 0.596 4.916 4.320 0.000 0.000 0.267 311 K C -1.086 175.489 176.600 -0.041 0.000 0.938 311 K CA -0.628 55.611 56.287 -0.081 0.000 0.840 311 K CB 2.505 34.945 32.500 -0.100 0.000 1.390 311 K HN 0.485 nan 8.250 nan 0.000 0.428 312 V N 3.320 123.218 119.914 -0.026 0.000 2.508 312 V HA 0.068 4.188 4.120 0.000 0.000 0.281 312 V C 1.312 177.384 176.094 -0.037 0.000 1.041 312 V CA 0.430 62.728 62.300 -0.002 0.000 1.016 312 V CB 0.998 32.821 31.823 0.000 0.000 0.984 312 V HN 1.086 nan 8.190 nan 0.000 0.478 313 T N 0.740 115.327 114.554 0.056 0.000 2.983 313 T HA 0.077 4.427 4.350 0.000 0.000 0.250 313 T C 0.687 175.536 174.700 0.249 0.000 1.037 313 T CA 0.371 62.556 62.100 0.143 0.000 1.142 313 T CB 0.272 69.212 68.868 0.120 0.000 0.876 313 T HN 0.574 nan 8.240 nan 0.000 0.455 314 T N 0.743 115.420 114.554 0.205 0.000 2.971 314 T HA 0.642 4.992 4.350 0.000 0.000 0.304 314 T C -0.709 174.050 174.700 0.099 0.000 1.038 314 T CA -0.684 61.520 62.100 0.173 0.000 1.007 314 T CB 1.810 70.837 68.868 0.265 0.000 1.055 314 T HN 0.491 nan 8.240 nan 0.000 0.451 315 G N 2.261 111.006 108.800 -0.092 0.000 2.782 315 G HA2 0.636 4.596 3.960 0.000 0.000 0.289 315 G HA3 0.636 4.596 3.960 0.000 0.000 0.289 315 G C -0.360 174.344 174.900 -0.326 0.000 1.463 315 G CA -0.633 44.355 45.100 -0.187 0.000 1.019 315 G HN 0.871 nan 8.290 nan 0.000 0.536 316 T N -1.124 113.082 114.554 -0.579 0.000 2.681 316 T HA 0.627 4.977 4.350 0.000 0.000 0.296 316 T C -0.216 174.238 174.700 -0.409 0.000 1.157 316 T CA -0.972 60.846 62.100 -0.471 0.000 1.025 316 T CB 1.422 70.003 68.868 -0.478 0.000 1.441 316 T HN 0.700 nan 8.240 nan 0.000 0.504 317 Q N 0.208 119.853 119.800 -0.258 0.000 2.354 317 Q HA 0.559 4.899 4.340 0.000 0.000 0.244 317 Q C -0.386 175.540 176.000 -0.123 0.000 0.969 317 Q CA -0.734 54.970 55.803 -0.165 0.000 0.885 317 Q CB 0.979 29.640 28.738 -0.128 0.000 1.241 317 Q HN 0.607 nan 8.270 nan 0.000 0.461 318 S N 2.354 118.007 115.700 -0.078 0.000 2.516 318 S HA 0.331 4.801 4.470 0.000 0.000 0.268 318 S C -2.092 172.401 174.600 -0.179 0.000 1.251 318 S CA -1.747 56.422 58.200 -0.052 0.000 1.153 318 S CB 0.842 64.029 63.200 -0.020 0.000 1.009 318 S HN 0.540 nan 8.310 nan 0.000 0.479 319 P HA -0.026 nan 4.420 nan 0.000 0.222 319 P C 1.222 178.385 177.300 -0.228 0.000 1.147 319 P CA 0.988 63.870 63.100 -0.363 0.000 0.790 319 P CB 0.076 31.427 31.700 -0.582 0.000 0.780 320 T N -0.780 113.662 114.554 -0.186 0.000 2.812 320 T HA -0.014 4.336 4.350 0.000 0.000 0.264 320 T C 1.459 176.175 174.700 0.026 0.000 1.042 320 T CA 1.107 63.211 62.100 0.005 0.000 1.140 320 T CB -0.520 68.406 68.868 0.098 0.000 0.870 320 T HN 0.015 nan 8.240 nan 0.000 0.445 321 L N 0.002 121.228 121.223 0.005 0.000 2.416 321 L HA 0.392 4.732 4.340 0.000 0.000 0.216 321 L C 1.919 178.771 176.870 -0.029 0.000 1.098 321 L CA 0.709 55.551 54.840 0.003 0.000 0.840 321 L CB -0.414 41.638 42.059 -0.012 0.000 0.981 321 L HN 0.425 nan 8.230 nan 0.000 0.462 322 G N -0.070 108.697 108.800 -0.055 0.000 2.160 322 G HA2 -0.279 3.681 3.960 0.000 0.000 0.251 322 G HA3 -0.279 3.681 3.960 0.000 0.000 0.251 322 G C 0.417 175.282 174.900 -0.058 0.000 1.008 322 G CA 0.272 45.339 45.100 -0.055 0.000 0.724 322 G HN 0.302 nan 8.290 nan 0.000 0.514 323 K N -0.381 119.971 120.400 -0.080 0.000 2.185 323 K HA 0.341 4.661 4.320 0.000 0.000 0.240 323 K C -0.241 176.303 176.600 -0.094 0.000 0.983 323 K CA -0.866 55.369 56.287 -0.087 0.000 0.873 323 K CB 1.255 33.685 32.500 -0.115 0.000 1.118 323 K HN 0.150 nan 8.250 nan 0.000 0.441 324 N N 1.635 120.292 118.700 -0.071 0.000 2.589 324 N HA 0.209 4.949 4.740 0.000 0.000 0.232 324 N C -1.103 174.380 175.510 -0.046 0.000 1.015 324 N CA -0.357 52.662 53.050 -0.051 0.000 0.931 324 N CB 0.596 39.069 38.487 -0.023 0.000 1.150 324 N HN 0.324 nan 8.380 nan 0.000 0.512 325 V N -0.003 119.881 119.914 -0.050 0.000 3.130 325 V HA 0.969 5.089 4.120 0.000 0.000 0.310 325 V C 0.175 176.406 176.094 0.229 0.000 1.158 325 V CA -0.775 61.520 62.300 -0.008 0.000 1.029 325 V CB 1.466 33.047 31.823 -0.404 0.000 1.057 325 V HN 0.455 nan 8.190 nan 0.000 0.436 326 G N 0.842 109.862 108.800 0.367 0.000 2.694 326 G HA2 0.683 4.644 3.960 0.000 0.000 0.290 326 G HA3 0.683 4.644 3.960 0.000 0.000 0.290 326 G C -2.212 173.011 174.900 0.538 0.000 1.386 326 G CA -0.926 44.464 45.100 0.483 0.000 0.872 326 G HN 0.664 nan 8.290 nan 0.000 0.475 327 L N 0.748 122.267 121.223 0.494 0.000 2.307 327 L HA 0.824 5.164 4.340 0.000 0.000 0.284 327 L C 0.379 177.349 176.870 0.167 0.000 1.023 327 L CA -0.888 54.110 54.840 0.263 0.000 0.810 327 L CB 1.225 43.434 42.059 0.250 0.000 1.231 327 L HN 0.844 nan 8.230 nan 0.000 0.423 328 A N 3.605 126.483 122.820 0.097 0.000 2.422 328 A HA 0.702 5.022 4.320 0.000 0.000 0.302 328 A C -1.551 176.046 177.584 0.023 0.000 1.041 328 A CA -0.545 51.526 52.037 0.056 0.000 0.708 328 A CB 1.407 20.440 19.000 0.055 0.000 1.257 328 A HN 0.535 nan 8.150 nan 0.000 0.414 329 L N 4.092 125.318 121.223 0.005 0.000 2.261 329 L HA 0.727 5.067 4.340 0.000 0.000 0.289 329 L C -0.438 176.419 176.870 -0.023 0.000 1.059 329 L CA -0.136 54.698 54.840 -0.011 0.000 0.816 329 L CB 0.139 42.189 42.059 -0.015 0.000 1.191 329 L HN 0.584 nan 8.230 nan 0.000 0.431 330 I N 0.472 121.031 120.570 -0.019 0.000 2.689 330 I HA 0.540 4.710 4.170 0.000 0.000 0.299 330 I C -0.754 175.350 176.117 -0.022 0.000 1.059 330 I CA -0.983 60.302 61.300 -0.025 0.000 1.055 330 I CB 1.705 39.696 38.000 -0.015 0.000 1.243 330 I HN 0.316 nan 8.210 nan 0.000 0.425 331 D N 3.691 124.075 120.400 -0.026 0.000 2.571 331 D HA -0.023 4.617 4.640 0.000 0.000 0.231 331 D C 1.088 177.381 176.300 -0.012 0.000 1.133 331 D CA 0.350 54.338 54.000 -0.019 0.000 0.862 331 D CB 1.149 41.938 40.800 -0.019 0.000 1.179 331 D HN 0.656 nan 8.370 nan 0.000 0.474 332 S N 1.513 117.207 115.700 -0.011 0.000 2.419 332 S HA -0.196 4.274 4.470 0.000 0.000 0.233 332 S C 1.593 176.190 174.600 -0.004 0.000 1.016 332 S CA 0.916 59.111 58.200 -0.008 0.000 0.974 332 S CB 0.056 63.250 63.200 -0.009 0.000 0.786 332 S HN 0.456 nan 8.310 nan 0.000 0.492 333 E N 1.086 121.285 120.200 -0.002 0.000 2.358 333 E HA 0.008 4.358 4.350 0.000 0.000 0.195 333 E C 1.493 178.096 176.600 0.006 0.000 1.010 333 E CA 0.819 57.220 56.400 0.002 0.000 0.856 333 E CB -0.251 29.451 29.700 0.003 0.000 0.795 333 E HN 0.343 nan 8.360 nan 0.000 0.504 334 T N -0.913 113.644 114.554 0.005 0.000 3.086 334 T HA -0.003 4.347 4.350 0.000 0.000 0.250 334 T C 1.429 176.135 174.700 0.010 0.000 1.074 334 T CA 0.674 62.780 62.100 0.011 0.000 0.988 334 T CB -0.005 68.870 68.868 0.012 0.000 0.988 334 T HN 0.234 nan 8.240 nan 0.000 0.530 335 S N 0.695 116.398 115.700 0.005 0.000 2.561 335 S HA 0.064 4.534 4.470 0.000 0.000 0.225 335 S C 0.625 175.228 174.600 0.005 0.000 0.977 335 S CA -0.059 58.143 58.200 0.003 0.000 0.926 335 S CB -0.106 63.092 63.200 -0.004 0.000 0.769 335 S HN 0.273 nan 8.310 nan 0.000 0.533 336 E N 1.527 121.731 120.200 0.007 0.000 2.392 336 E HA 0.223 4.573 4.350 0.000 0.000 0.264 336 E C 0.079 176.686 176.600 0.012 0.000 1.024 336 E CA -0.193 56.211 56.400 0.007 0.000 0.903 336 E CB 0.557 30.261 29.700 0.008 0.000 0.963 336 E HN 0.450 nan 8.360 nan 0.000 0.432 337 I N 1.480 122.057 120.570 0.011 0.000 2.683 337 I HA 0.008 4.178 4.170 0.000 0.000 0.286 337 I C 1.546 177.676 176.117 0.020 0.000 1.175 337 I CA 1.372 62.682 61.300 0.017 0.000 1.429 337 I CB 0.136 38.144 38.000 0.013 0.000 1.371 337 I HN 0.810 nan 8.210 nan 0.000 0.569 338 G N 3.633 112.450 108.800 0.027 0.000 2.313 338 G HA2 -0.263 3.697 3.960 0.000 0.000 0.215 338 G HA3 -0.263 3.697 3.960 0.000 0.000 0.215 338 G C 0.603 175.520 174.900 0.028 0.000 1.023 338 G CA 0.059 45.176 45.100 0.027 0.000 0.626 338 G HN 0.731 nan 8.290 nan 0.000 0.503 339 T N 1.137 115.707 114.554 0.027 0.000 2.908 339 T HA 0.427 4.778 4.350 0.000 0.000 0.301 339 T C 0.505 175.226 174.700 0.035 0.000 1.019 339 T CA 0.440 62.557 62.100 0.028 0.000 1.152 339 T CB 1.012 69.895 68.868 0.025 0.000 0.966 339 T HN 0.874 nan 8.240 nan 0.000 0.540 340 V N 6.579 126.515 119.914 0.036 0.000 2.498 340 V HA 0.510 4.630 4.120 0.000 0.000 0.279 340 V C 0.625 176.750 176.094 0.050 0.000 1.048 340 V CA -0.254 62.071 62.300 0.042 0.000 0.967 340 V CB 0.914 32.758 31.823 0.036 0.000 0.988 340 V HN 0.950 nan 8.190 nan 0.000 0.473 341 V N 1.825 121.776 119.914 0.061 0.000 3.158 341 V HA 0.723 4.843 4.120 0.000 0.000 0.315 341 V C -0.754 175.396 176.094 0.094 0.000 1.148 341 V CA -0.979 61.368 62.300 0.079 0.000 1.042 341 V CB 2.454 34.322 31.823 0.074 0.000 1.101 341 V HN 0.698 nan 8.190 nan 0.000 0.448 342 D N 0.843 121.325 120.400 0.135 0.000 2.278 342 D HA 0.504 5.144 4.640 0.000 0.000 0.245 342 D C -1.116 175.306 176.300 0.205 0.000 1.052 342 D CA -0.099 53.992 54.000 0.151 0.000 0.834 342 D CB 2.628 43.515 40.800 0.144 0.000 1.194 342 D HN 0.641 nan 8.370 nan 0.000 0.481 343 V N 2.004 122.017 119.914 0.165 0.000 2.417 343 V HA 0.221 4.341 4.120 0.000 0.000 0.291 343 V C -0.260 175.926 176.094 0.154 0.000 1.024 343 V CA -0.685 61.724 62.300 0.182 0.000 0.861 343 V CB 1.635 33.564 31.823 0.177 0.000 0.985 343 V HN 0.473 nan 8.190 nan 0.000 0.436 344 E N 6.292 126.594 120.200 0.171 0.000 2.161 344 E HA 0.284 4.634 4.350 0.000 0.000 0.263 344 E C -0.671 175.773 176.600 -0.260 0.000 1.185 344 E CA 0.339 56.761 56.400 0.036 0.000 0.938 344 E CB 0.086 29.875 29.700 0.148 0.000 1.023 344 E HN 0.713 nan 8.360 nan 0.000 0.433 345 I N 5.354 125.788 120.570 -0.226 0.000 2.382 345 I HA 0.317 4.487 4.170 0.000 0.000 0.286 345 I C 0.116 176.095 176.117 -0.229 0.000 1.002 345 I CA -0.983 60.102 61.300 -0.358 0.000 1.135 345 I CB 1.348 39.314 38.000 -0.056 0.000 1.288 345 I HN 0.558 nan 8.210 nan 0.000 0.448 346 R N 5.697 126.031 120.500 -0.277 0.000 3.127 346 R HA -0.200 4.140 4.340 0.000 0.000 0.247 346 R C 0.141 176.379 176.300 -0.104 0.000 0.896 346 R CA 0.269 56.287 56.100 -0.137 0.000 0.624 346 R CB -1.220 29.041 30.300 -0.065 0.000 1.154 346 R HN 0.721 nan 8.270 nan 0.000 0.474 347 K N -1.731 118.599 120.400 -0.116 0.000 3.185 347 K HA -0.258 4.062 4.320 0.000 0.000 0.298 347 K C -0.233 176.320 176.600 -0.079 0.000 1.178 347 K CA 1.622 57.859 56.287 -0.083 0.000 0.882 347 K CB -0.559 31.905 32.500 -0.059 0.000 1.218 347 K HN 0.473 nan 8.250 nan 0.000 0.454 348 K N 0.635 120.987 120.400 -0.081 0.000 2.371 348 K HA 0.427 4.748 4.320 0.000 0.000 0.251 348 K C -0.232 176.335 176.600 -0.055 0.000 0.934 348 K CA -0.757 55.491 56.287 -0.066 0.000 0.798 348 K CB 1.621 34.092 32.500 -0.047 0.000 1.204 348 K HN -0.037 nan 8.250 nan 0.000 0.427 349 L N 2.987 124.177 121.223 -0.055 0.000 2.278 349 L HA 0.312 4.652 4.340 0.000 0.000 0.287 349 L C -0.025 176.845 176.870 0.001 0.000 1.072 349 L CA -0.777 54.048 54.840 -0.025 0.000 0.819 349 L CB 1.055 43.076 42.059 -0.064 0.000 1.176 349 L HN 0.258 nan 8.230 nan 0.000 0.435 350 V N 4.435 124.366 119.914 0.029 0.000 2.459 350 V HA 0.409 4.529 4.120 0.000 0.000 0.295 350 V C 0.007 176.133 176.094 0.053 0.000 1.029 350 V CA -0.851 61.470 62.300 0.036 0.000 0.874 350 V CB 1.678 33.524 31.823 0.039 0.000 0.985 350 V HN 0.588 nan 8.190 nan 0.000 0.438 351 K N 4.677 125.103 120.400 0.043 0.000 2.401 351 K HA 0.618 4.938 4.320 0.000 0.000 0.278 351 K C -0.011 176.622 176.600 0.055 0.000 1.018 351 K CA 0.382 56.698 56.287 0.048 0.000 0.981 351 K CB 1.375 33.897 32.500 0.036 0.000 0.933 351 K HN 1.005 nan 8.250 nan 0.000 0.477 352 A N 2.678 125.536 122.820 0.063 0.000 2.527 352 A HA 0.608 4.928 4.320 0.000 0.000 0.293 352 A C -1.045 176.576 177.584 0.061 0.000 1.117 352 A CA -0.884 51.191 52.037 0.065 0.000 0.723 352 A CB 1.383 20.431 19.000 0.080 0.000 1.313 352 A HN 0.695 nan 8.150 nan 0.000 0.411 353 K N 0.062 120.499 120.400 0.061 0.000 2.318 353 K HA 0.709 5.030 4.320 0.000 0.000 0.249 353 K C -0.698 175.944 176.600 0.070 0.000 0.942 353 K CA -0.728 55.593 56.287 0.058 0.000 0.808 353 K CB 2.068 34.597 32.500 0.048 0.000 1.189 353 K HN 0.890 nan 8.250 nan 0.000 0.428 354 V N 2.759 122.710 119.914 0.062 0.000 2.555 354 V HA 0.378 4.498 4.120 0.000 0.000 0.286 354 V C -0.233 175.902 176.094 0.068 0.000 1.044 354 V CA -0.082 62.258 62.300 0.067 0.000 1.026 354 V CB 0.695 32.545 31.823 0.045 0.000 0.981 354 V HN 0.661 nan 8.190 nan 0.000 0.480 355 V N 3.303 123.274 119.914 0.096 0.000 3.046 355 V HA 0.604 4.724 4.120 0.000 0.000 0.316 355 V C 0.132 176.268 176.094 0.070 0.000 1.104 355 V CA -1.401 60.961 62.300 0.104 0.000 1.006 355 V CB 1.507 33.429 31.823 0.166 0.000 1.058 355 V HN 1.057 nan 8.190 nan 0.000 0.440 356 K N 0.528 120.960 120.400 0.053 0.000 2.485 356 K HA 0.283 4.603 4.320 0.000 0.000 0.277 356 K C -0.383 176.176 176.600 -0.068 0.000 0.990 356 K CA 0.513 56.800 56.287 -0.001 0.000 0.994 356 K CB 0.430 32.935 32.500 0.009 0.000 0.906 356 K HN 1.011 nan 8.250 nan 0.000 0.488 357 T N 4.483 118.935 114.554 -0.170 0.000 2.916 357 T HA 0.414 4.764 4.350 0.000 0.000 0.305 357 T C -2.639 171.917 174.700 -0.240 0.000 1.119 357 T CA -1.373 60.508 62.100 -0.365 0.000 1.008 357 T CB 1.456 70.041 68.868 -0.471 0.000 1.129 357 T HN 0.539 nan 8.240 nan 0.000 0.480 358 P HA 0.233 nan 4.420 nan 0.000 0.270 358 P C 0.516 177.650 177.300 -0.277 0.000 1.223 358 P CA -0.188 62.696 63.100 -0.360 0.000 0.785 358 P CB 0.542 32.126 31.700 -0.194 0.000 0.923 359 F N -0.876 119.025 119.950 -0.081 0.000 2.234 359 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 359 F C 1.326 177.172 175.800 0.075 0.000 1.087 359 F CA 0.675 58.661 58.000 -0.023 0.000 1.340 359 F CB -0.262 38.706 39.000 -0.053 0.000 1.031 359 F HN 0.253 nan 8.300 nan 0.000 0.500 360 Y N 1.098 121.446 120.300 0.081 0.000 2.425 360 Y HA 0.524 5.074 4.550 0.000 0.000 0.344 360 Y C -0.519 175.374 175.900 -0.012 0.000 0.969 360 Y CA -1.605 56.524 58.100 0.049 0.000 1.052 360 Y CB 1.102 39.607 38.460 0.075 0.000 1.215 360 Y HN -0.251 nan 8.280 nan 0.000 0.451 361 K N 5.310 125.285 120.400 -0.708 0.000 2.482 361 K HA 0.661 4.981 4.320 0.000 0.000 0.257 361 K C -1.133 175.035 176.600 -0.720 0.000 0.969 361 K CA -0.786 55.169 56.287 -0.553 0.000 0.842 361 K CB 2.206 34.542 32.500 -0.273 0.000 1.359 361 K HN 0.943 nan 8.250 nan 0.000 0.441 362 R N 0.000 120.261 120.500 -0.398 0.000 2.786 362 R HA 0.000 4.340 4.340 0.000 0.000 0.208 362 R CA 0.000 55.951 56.100 -0.249 0.000 0.921 362 R CB 0.000 30.179 30.300 -0.201 0.000 0.687 362 R HN 0.000 nan 8.270 nan 0.000 0.535