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 3krx_1_B DATA FIRST_RESID 3 DATA SEQUENCE ELDQLRQEAE QLKNQIRDAR KACADATLSQ ITNNIDPVGR IQMRTRRTLR DATA SEQUENCE GHLAKIYAMH WGTDSRLLVS ASQDGKLIIW DSYTTNKVHA IPLRSSWVMT DATA SEQUENCE CAYAPSGNYV ACGGLDNICS IYNLKTREGN VRVSRELAGH TGYLSCCRFL DATA SEQUENCE DDNQIVTSSG DTTCALWDIE TGQQTTTFTG HTGDVMSLSL APDTRLFVSG DATA SEQUENCE ACDASAKLWD VREGMCRQTF TGHESDINAI CFFPNGNAFA TGSDDATCRL DATA SEQUENCE FDLRADQELM TYSHDNIICG ITSVSFSKSG RLLLAGYDDF NCNVWDALKA DATA SEQUENCE DRAGVLAGHD NRVSCLGVTD DGMAVATGSW DSFLKIWN 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.598 176.600 -0.004 0.000 1.382 3 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 4 L N 2.569 123.790 121.223 -0.003 0.000 2.072 4 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 4 L C 1.486 178.355 176.870 -0.003 0.000 1.079 4 L CA 2.225 57.063 54.840 -0.003 0.000 0.752 4 L CB -0.228 41.830 42.059 -0.002 0.000 0.906 4 L HN 0.039 nan 8.230 nan 0.000 0.436 5 D N -0.698 119.700 120.400 -0.003 0.000 2.117 5 D HA -0.249 4.390 4.640 -0.000 0.000 0.198 5 D C 2.025 178.323 176.300 -0.004 0.000 0.982 5 D CA 1.327 55.325 54.000 -0.003 0.000 0.828 5 D CB -0.325 40.473 40.800 -0.003 0.000 0.967 5 D HN 0.545 nan 8.370 nan 0.000 0.464 6 Q N -0.035 119.762 119.800 -0.004 0.000 2.197 6 Q HA -0.121 4.219 4.340 -0.000 0.000 0.207 6 Q C 1.957 177.953 176.000 -0.006 0.000 0.984 6 Q CA 0.949 56.748 55.803 -0.005 0.000 0.869 6 Q CB 0.006 28.741 28.738 -0.005 0.000 0.906 6 Q HN 0.298 nan 8.270 nan 0.000 0.426 7 L N -0.706 120.513 121.223 -0.006 0.000 2.513 7 L HA 0.074 4.414 4.340 -0.000 0.000 0.222 7 L C 2.100 178.965 176.870 -0.008 0.000 1.096 7 L CA -0.058 54.777 54.840 -0.007 0.000 0.857 7 L CB 0.047 42.102 42.059 -0.007 0.000 1.026 7 L HN -0.019 nan 8.230 nan 0.000 0.469 8 R N 0.115 120.611 120.500 -0.006 0.000 2.236 8 R HA -0.022 4.318 4.340 -0.000 0.000 0.208 8 R C 1.852 178.148 176.300 -0.007 0.000 1.036 8 R CA 0.639 56.735 56.100 -0.006 0.000 1.001 8 R CB -0.093 30.204 30.300 -0.004 0.000 0.896 8 R HN 0.529 nan 8.270 nan 0.000 0.464 9 Q N 0.090 119.886 119.800 -0.007 0.000 2.096 9 Q HA -0.091 4.249 4.340 -0.000 0.000 0.197 9 Q C 1.725 177.719 176.000 -0.009 0.000 0.964 9 Q CA 0.947 56.745 55.803 -0.007 0.000 0.838 9 Q CB 0.073 28.807 28.738 -0.007 0.000 0.906 9 Q HN 0.357 nan 8.270 nan 0.000 0.444 10 E N 0.300 120.494 120.200 -0.010 0.000 2.274 10 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 10 E C 1.724 178.316 176.600 -0.015 0.000 0.996 10 E CA 0.578 56.971 56.400 -0.012 0.000 0.840 10 E CB 0.078 29.771 29.700 -0.012 0.000 0.772 10 E HN 0.314 nan 8.360 nan 0.000 0.491 11 A N 0.696 123.507 122.820 -0.014 0.000 2.019 11 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 11 A C 1.696 179.270 177.584 -0.017 0.000 1.164 11 A CA 1.499 53.526 52.037 -0.016 0.000 0.644 11 A CB -0.145 18.847 19.000 -0.013 0.000 0.805 11 A HN 0.242 nan 8.150 nan 0.000 0.449 12 E N -1.697 118.494 120.200 -0.014 0.000 2.413 12 E HA -0.000 4.350 4.350 -0.000 0.000 0.203 12 E C 1.980 178.571 176.600 -0.015 0.000 0.957 12 E CA 0.229 56.620 56.400 -0.014 0.000 0.950 12 E CB 0.024 29.718 29.700 -0.010 0.000 0.957 12 E HN 0.707 nan 8.360 nan 0.000 0.497 13 Q N 0.769 120.560 119.800 -0.014 0.000 2.170 13 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 13 Q C 1.830 177.819 176.000 -0.018 0.000 0.976 13 Q CA 1.042 56.836 55.803 -0.015 0.000 0.858 13 Q CB 0.167 28.897 28.738 -0.013 0.000 0.907 13 Q HN 0.323 nan 8.270 nan 0.000 0.433 14 L N -0.200 121.011 121.223 -0.021 0.000 2.162 14 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 14 L C 2.372 179.223 176.870 -0.031 0.000 1.086 14 L CA 0.651 55.475 54.840 -0.027 0.000 0.778 14 L CB -0.178 41.863 42.059 -0.030 0.000 0.928 14 L HN 0.076 nan 8.230 nan 0.000 0.446 15 K N 0.233 120.615 120.400 -0.030 0.000 2.063 15 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 15 K C 1.778 178.361 176.600 -0.027 0.000 1.048 15 K CA 1.429 57.697 56.287 -0.032 0.000 0.928 15 K CB -0.117 32.367 32.500 -0.026 0.000 0.713 15 K HN 0.287 nan 8.250 nan 0.000 0.442 16 N N 0.816 119.503 118.700 -0.022 0.000 2.331 16 N HA -0.149 4.591 4.740 -0.000 0.000 0.180 16 N C 1.649 177.147 175.510 -0.020 0.000 1.019 16 N CA 0.773 53.812 53.050 -0.018 0.000 0.881 16 N CB -0.053 38.426 38.487 -0.014 0.000 0.972 16 N HN 0.300 nan 8.380 nan 0.000 0.435 17 Q N 0.466 120.253 119.800 -0.022 0.000 2.170 17 Q HA -0.003 4.337 4.340 -0.000 0.000 0.203 17 Q C 1.790 177.774 176.000 -0.027 0.000 0.976 17 Q CA 0.859 56.648 55.803 -0.023 0.000 0.858 17 Q CB 0.074 28.798 28.738 -0.024 0.000 0.907 17 Q HN 0.357 nan 8.270 nan 0.000 0.433 18 I N -0.338 120.212 120.570 -0.034 0.000 2.277 18 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 18 I C 2.432 178.529 176.117 -0.034 0.000 1.094 18 I CA 0.715 61.990 61.300 -0.041 0.000 1.393 18 I CB -0.148 37.817 38.000 -0.058 0.000 1.078 18 I HN 0.111 nan 8.210 nan 0.000 0.417 19 R N 0.836 121.320 120.500 -0.028 0.000 2.080 19 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 19 R C 1.901 178.191 176.300 -0.016 0.000 1.137 19 R CA 2.065 58.154 56.100 -0.019 0.000 0.943 19 R CB -0.478 29.813 30.300 -0.015 0.000 0.846 19 R HN 0.302 nan 8.270 nan 0.000 0.431 20 D N 0.249 120.639 120.400 -0.017 0.000 2.178 20 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 20 D C 1.717 178.008 176.300 -0.015 0.000 0.980 20 D CA 1.398 55.390 54.000 -0.015 0.000 0.842 20 D CB -0.224 40.568 40.800 -0.014 0.000 0.948 20 D HN 0.292 nan 8.370 nan 0.000 0.472 21 A N 0.419 123.228 122.820 -0.018 0.000 1.972 21 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 21 A C 2.119 179.694 177.584 -0.015 0.000 1.169 21 A CA 1.196 53.222 52.037 -0.018 0.000 0.635 21 A CB -0.268 18.718 19.000 -0.024 0.000 0.810 21 A HN 0.116 nan 8.150 nan 0.000 0.446 22 R N -0.631 119.860 120.500 -0.015 0.000 2.140 22 R HA 0.062 4.402 4.340 -0.000 0.000 0.213 22 R C 2.008 178.304 176.300 -0.007 0.000 1.059 22 R CA 1.062 57.157 56.100 -0.009 0.000 1.000 22 R CB -0.143 30.153 30.300 -0.006 0.000 0.910 22 R HN 0.426 nan 8.270 nan 0.000 0.455 23 K N 0.607 121.001 120.400 -0.010 0.000 2.209 23 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 23 K C 2.013 178.606 176.600 -0.011 0.000 1.048 23 K CA 1.217 57.497 56.287 -0.011 0.000 0.940 23 K CB -0.067 32.426 32.500 -0.012 0.000 0.729 23 K HN 0.135 nan 8.250 nan 0.000 0.451 24 A N 0.794 123.608 122.820 -0.011 0.000 2.019 24 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 24 A C 2.210 179.789 177.584 -0.009 0.000 1.164 24 A CA 1.463 53.494 52.037 -0.010 0.000 0.644 24 A CB -0.758 18.237 19.000 -0.009 0.000 0.805 24 A HN 0.447 nan 8.150 nan 0.000 0.449 25 C N -0.974 118.321 119.300 -0.008 0.000 2.485 25 C HA 0.402 4.862 4.460 -0.000 0.000 0.277 25 C C 2.071 177.054 174.990 -0.012 0.000 1.376 25 C CA -0.292 58.722 59.018 -0.007 0.000 1.759 25 C CB -1.336 26.402 27.740 -0.002 0.000 1.970 25 C HN 0.658 nan 8.230 nan 0.000 0.509 26 A N 2.449 125.261 122.820 -0.014 0.000 3.046 26 A HA 0.128 4.448 4.320 -0.000 0.000 0.259 26 A C 1.360 178.931 177.584 -0.022 0.000 1.843 26 A CA 0.549 52.574 52.037 -0.021 0.000 1.451 26 A CB -0.558 18.428 19.000 -0.022 0.000 1.025 26 A HN 0.717 nan 8.150 nan 0.000 0.625 27 D N 0.528 120.916 120.400 -0.020 0.000 2.183 27 D HA 0.258 4.898 4.640 -0.000 0.000 0.205 27 D C 0.662 176.949 176.300 -0.022 0.000 0.962 27 D CA 1.210 55.198 54.000 -0.019 0.000 0.849 27 D CB -0.007 40.784 40.800 -0.016 0.000 0.978 27 D HN 0.481 nan 8.370 nan 0.000 0.488 28 A N -0.284 122.520 122.820 -0.027 0.000 2.594 28 A HA 0.626 4.946 4.320 -0.000 0.000 0.291 28 A C -0.392 177.168 177.584 -0.041 0.000 1.105 28 A CA -0.376 51.642 52.037 -0.031 0.000 0.694 28 A CB 1.336 20.320 19.000 -0.027 0.000 1.291 28 A HN 0.171 nan 8.150 nan 0.000 0.410 29 T N -0.885 113.641 114.554 -0.047 0.000 2.944 29 T HA 0.476 4.826 4.350 -0.000 0.000 0.284 29 T C 0.980 175.642 174.700 -0.063 0.000 1.010 29 T CA -0.223 61.839 62.100 -0.063 0.000 1.025 29 T CB 1.037 69.861 68.868 -0.072 0.000 1.079 29 T HN 1.095 nan 8.240 nan 0.000 0.516 30 L N 1.858 123.033 121.223 -0.080 0.000 2.046 30 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 30 L C 2.736 179.572 176.870 -0.056 0.000 1.077 30 L CA 2.620 57.417 54.840 -0.072 0.000 0.747 30 L CB -1.095 40.908 42.059 -0.093 0.000 0.896 30 L HN 0.957 nan 8.230 nan 0.000 0.432 31 S N -1.530 114.128 115.700 -0.070 0.000 2.399 31 S HA -0.259 4.211 4.470 -0.000 0.000 0.231 31 S C 1.857 176.437 174.600 -0.033 0.000 1.022 31 S CA 1.317 59.486 58.200 -0.052 0.000 0.983 31 S CB -0.599 62.560 63.200 -0.069 0.000 0.803 31 S HN 0.693 nan 8.310 nan 0.000 0.480 32 Q N 0.415 120.193 119.800 -0.037 0.000 2.016 32 Q HA 0.054 4.394 4.340 -0.000 0.000 0.200 32 Q C 2.275 178.264 176.000 -0.019 0.000 0.978 32 Q CA 1.469 57.256 55.803 -0.026 0.000 0.833 32 Q CB -0.274 28.447 28.738 -0.029 0.000 0.895 32 Q HN 0.475 nan 8.270 nan 0.000 0.427 33 I N 1.153 121.710 120.570 -0.022 0.000 2.208 33 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 33 I C 2.530 178.642 176.117 -0.008 0.000 1.097 33 I CA 1.982 63.272 61.300 -0.016 0.000 1.363 33 I CB -1.469 36.518 38.000 -0.022 0.000 1.051 33 I HN 0.409 nan 8.210 nan 0.000 0.413 34 T N -1.723 112.827 114.554 -0.006 0.000 2.995 34 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 34 T C 1.645 176.351 174.700 0.010 0.000 1.091 34 T CA 0.886 62.991 62.100 0.007 0.000 1.128 34 T CB -0.578 68.300 68.868 0.016 0.000 0.891 34 T HN 0.109 nan 8.240 nan 0.000 0.492 35 N N 2.322 121.024 118.700 0.002 0.000 2.396 35 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 35 N C 1.564 177.079 175.510 0.007 0.000 1.015 35 N CA 1.283 54.336 53.050 0.004 0.000 0.893 35 N CB -0.720 37.766 38.487 -0.002 0.000 0.956 35 N HN 0.662 nan 8.380 nan 0.000 0.445 36 N N -0.329 118.376 118.700 0.008 0.000 2.336 36 N HA 0.049 4.789 4.740 -0.000 0.000 0.177 36 N C 0.450 175.968 175.510 0.013 0.000 1.018 36 N CA 0.229 53.285 53.050 0.009 0.000 0.878 36 N CB 0.008 38.499 38.487 0.007 0.000 0.997 36 N HN 0.328 nan 8.380 nan 0.000 0.433 37 I N -0.461 120.120 120.570 0.018 0.000 2.836 37 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 37 I C -0.579 175.552 176.117 0.024 0.000 1.174 37 I CA -0.444 60.870 61.300 0.023 0.000 1.405 37 I CB 0.239 38.257 38.000 0.031 0.000 1.385 37 I HN -0.039 nan 8.210 nan 0.000 0.594 38 D N 5.814 126.228 120.400 0.023 0.000 2.443 38 D HA 0.252 4.892 4.640 -0.000 0.000 0.239 38 D C -2.125 174.191 176.300 0.028 0.000 1.136 38 D CA -0.467 53.546 54.000 0.022 0.000 0.879 38 D CB 0.277 41.088 40.800 0.019 0.000 1.195 38 D HN 0.469 nan 8.370 nan 0.000 0.443 39 P HA -0.014 nan 4.420 nan 0.000 0.272 39 P C 0.991 178.308 177.300 0.028 0.000 1.230 39 P CA -0.482 62.636 63.100 0.030 0.000 0.788 39 P CB 0.585 32.298 31.700 0.021 0.000 0.949 40 V N -1.703 118.231 119.914 0.033 0.000 2.809 40 V HA 0.200 4.320 4.120 -0.000 0.000 0.256 40 V C 0.930 177.031 176.094 0.012 0.000 1.080 40 V CA 0.901 63.218 62.300 0.027 0.000 1.102 40 V CB -1.776 30.068 31.823 0.036 0.000 0.705 40 V HN 0.932 nan 8.190 nan 0.000 0.475 41 G N 0.424 109.227 108.800 0.005 0.000 2.819 41 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.682 41 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.682 41 G C -0.342 174.547 174.900 -0.018 0.000 1.481 41 G CA -0.218 44.878 45.100 -0.006 0.000 0.904 41 G HN 0.745 nan 8.290 nan 0.000 0.563 42 R N -0.743 119.741 120.500 -0.026 0.000 2.538 42 R HA 0.197 4.537 4.340 -0.000 0.000 0.282 42 R C 0.408 176.689 176.300 -0.033 0.000 1.009 42 R CA 0.435 56.512 56.100 -0.039 0.000 1.063 42 R CB 0.133 30.410 30.300 -0.038 0.000 0.945 42 R HN 0.410 nan 8.270 nan 0.000 0.414 43 I N 4.029 124.572 120.570 -0.045 0.000 2.388 43 I HA 0.099 4.269 4.170 -0.000 0.000 0.281 43 I C -0.158 175.936 176.117 -0.038 0.000 1.046 43 I CA -0.216 61.063 61.300 -0.035 0.000 1.187 43 I CB 1.386 39.363 38.000 -0.040 0.000 1.351 43 I HN 0.408 nan 8.210 nan 0.000 0.472 44 Q N 6.838 126.628 119.800 -0.016 0.000 2.673 44 Q HA 0.407 4.747 4.340 -0.000 0.000 0.224 44 Q C -0.526 175.494 176.000 0.034 0.000 1.226 44 Q CA -0.118 55.685 55.803 -0.001 0.000 1.019 44 Q CB 0.795 29.534 28.738 0.001 0.000 1.312 44 Q HN 0.598 nan 8.270 nan 0.000 0.566 45 M N 1.527 121.158 119.600 0.052 0.000 2.200 45 M HA 0.262 4.742 4.480 -0.000 0.000 0.355 45 M C 0.201 176.655 176.300 0.257 0.000 1.283 45 M CA 0.280 55.660 55.300 0.134 0.000 1.124 45 M CB 0.757 33.440 32.600 0.139 0.000 1.625 45 M HN 0.259 nan 8.290 nan 0.000 0.463 46 R N 0.685 121.312 120.500 0.212 0.000 2.598 46 R HA 0.310 4.650 4.340 -0.000 0.000 0.279 46 R C -0.079 176.272 176.300 0.085 0.000 0.984 46 R CA -0.483 55.718 56.100 0.169 0.000 0.999 46 R CB 1.713 32.038 30.300 0.041 0.000 1.114 46 R HN 0.608 nan 8.270 nan 0.000 0.493 47 T N 2.001 116.391 114.554 -0.273 0.000 2.769 47 T HA 0.087 4.437 4.350 -0.000 0.000 0.293 47 T C 0.992 175.461 174.700 -0.385 0.000 0.931 47 T CA -0.188 61.452 62.100 -0.767 0.000 1.139 47 T CB 0.383 68.494 68.868 -1.261 0.000 0.881 47 T HN 0.420 nan 8.240 nan 0.000 0.532 48 R N 3.690 124.021 120.500 -0.281 0.000 2.237 48 R HA 0.272 4.612 4.340 -0.000 0.000 0.195 48 R C 0.441 176.652 176.300 -0.149 0.000 0.956 48 R CA 0.257 56.265 56.100 -0.153 0.000 1.029 48 R CB 0.254 30.515 30.300 -0.065 0.000 0.972 48 R HN 0.519 nan 8.270 nan 0.000 0.493 49 R N 0.207 120.590 120.500 -0.195 0.000 2.725 49 R HA 0.391 4.731 4.340 -0.000 0.000 0.277 49 R C -0.900 175.256 176.300 -0.240 0.000 0.987 49 R CA -0.417 55.585 56.100 -0.164 0.000 0.901 49 R CB 2.108 32.354 30.300 -0.090 0.000 1.207 49 R HN -0.204 nan 8.270 nan 0.000 0.463 50 T N 3.104 117.533 114.554 -0.208 0.000 2.791 50 T HA 0.439 4.789 4.350 -0.000 0.000 0.288 50 T C 0.108 174.708 174.700 -0.165 0.000 0.999 50 T CA -0.551 61.423 62.100 -0.210 0.000 0.952 50 T CB 0.813 69.534 68.868 -0.246 0.000 0.938 50 T HN 0.196 nan 8.240 nan 0.000 0.444 51 L N 4.207 125.271 121.223 -0.265 0.000 2.261 51 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 51 L C 0.598 177.311 176.870 -0.260 0.000 1.059 51 L CA -0.553 53.970 54.840 -0.527 0.000 0.816 51 L CB 0.609 41.872 42.059 -1.327 0.000 1.191 51 L HN 0.361 nan 8.230 nan 0.000 0.431 52 R N 2.359 122.922 120.500 0.104 0.000 2.494 52 R HA 0.668 5.008 4.340 -0.000 0.000 0.305 52 R C 0.201 176.738 176.300 0.395 0.000 0.959 52 R CA 0.256 56.549 56.100 0.321 0.000 0.864 52 R CB 1.761 32.267 30.300 0.343 0.000 1.159 52 R HN 0.773 nan 8.270 nan 0.000 0.446 53 G N 2.702 111.672 108.800 0.282 0.000 4.081 53 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.192 53 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.192 53 G C -0.465 174.420 174.900 -0.026 0.000 0.917 53 G CA -0.493 44.676 45.100 0.115 0.000 0.915 53 G HN 0.567 nan 8.290 nan 0.000 0.330 54 H N 1.053 120.180 119.070 0.096 0.000 2.897 54 H HA 0.280 4.836 4.556 -0.000 0.000 0.347 54 H C 1.151 176.400 175.328 -0.132 0.000 1.068 54 H CA 0.623 56.651 56.048 -0.034 0.000 1.426 54 H CB 1.364 31.113 29.762 -0.022 0.000 1.410 54 H HN 0.145 nan 8.280 nan 0.000 0.597 55 L N 1.347 122.573 121.223 0.006 0.000 2.607 55 L HA 0.328 4.668 4.340 -0.000 0.000 0.228 55 L C 0.932 177.724 176.870 -0.129 0.000 1.123 55 L CA 0.185 54.978 54.840 -0.077 0.000 0.890 55 L CB 0.240 42.258 42.059 -0.067 0.000 1.103 55 L HN 0.550 nan 8.230 nan 0.000 0.468 56 A N -0.788 121.935 122.820 -0.163 0.000 2.506 56 A HA 0.460 4.780 4.320 -0.000 0.000 0.305 56 A C -0.989 176.398 177.584 -0.329 0.000 1.166 56 A CA -0.776 51.120 52.037 -0.236 0.000 0.638 56 A CB 0.700 19.557 19.000 -0.237 0.000 1.336 56 A HN -0.025 nan 8.150 nan 0.000 0.493 57 K N 0.290 120.418 120.400 -0.454 0.000 2.561 57 K HA 0.140 4.460 4.320 -0.000 0.000 0.280 57 K C -0.731 175.464 176.600 -0.675 0.000 0.975 57 K CA 0.897 56.814 56.287 -0.618 0.000 1.024 57 K CB -0.031 31.812 32.500 -1.096 0.000 0.883 57 K HN 0.418 nan 8.250 nan 0.000 0.496 58 I N 2.847 123.164 120.570 -0.423 0.000 2.396 58 I HA 0.059 4.229 4.170 -0.000 0.000 0.292 58 I C 0.442 176.432 176.117 -0.212 0.000 0.999 58 I CA -0.200 60.897 61.300 -0.338 0.000 1.310 58 I CB 0.741 38.660 38.000 -0.134 0.000 1.404 58 I HN 0.674 nan 8.210 nan 0.000 0.496 59 Y N 4.054 124.365 120.300 0.019 0.000 2.535 59 Y HA 0.549 5.099 4.550 -0.000 0.000 0.264 59 Y C 0.800 176.750 175.900 0.084 0.000 1.087 59 Y CA -0.415 57.743 58.100 0.097 0.000 1.285 59 Y CB 0.871 39.358 38.460 0.045 0.000 1.200 59 Y HN 0.627 nan 8.280 nan 0.000 0.514 60 A N 0.961 123.895 122.820 0.191 0.000 2.555 60 A HA 0.664 4.984 4.320 -0.000 0.000 0.297 60 A C -1.118 176.547 177.584 0.135 0.000 1.060 60 A CA -0.663 51.466 52.037 0.153 0.000 0.710 60 A CB 0.988 20.071 19.000 0.139 0.000 1.282 60 A HN 0.196 nan 8.150 nan 0.000 0.399 61 M N 0.990 120.682 119.600 0.155 0.000 2.719 61 M HA 0.845 5.325 4.480 -0.000 0.000 0.291 61 M C -0.740 175.726 176.300 0.276 0.000 1.264 61 M CA -0.162 55.240 55.300 0.170 0.000 0.811 61 M CB 1.847 34.510 32.600 0.105 0.000 1.756 61 M HN 0.789 nan 8.290 nan 0.000 0.464 62 H N -0.282 118.859 119.070 0.118 0.000 3.163 62 H HA 0.238 4.794 4.556 -0.000 0.000 0.322 62 H C -2.066 173.400 175.328 0.228 0.000 1.047 62 H CA -0.659 55.513 56.048 0.207 0.000 1.418 62 H CB 0.953 30.870 29.762 0.258 0.000 2.016 62 H HN 0.884 nan 8.280 nan 0.000 0.454 63 W N 2.826 124.080 121.300 -0.077 0.000 2.137 63 W HA 0.305 4.965 4.660 -0.000 0.000 0.344 63 W C 1.157 177.514 176.519 -0.269 0.000 1.286 63 W CA 0.766 58.051 57.345 -0.099 0.000 1.240 63 W CB 0.552 29.962 29.460 -0.084 0.000 1.141 63 W HN 0.626 nan 8.180 nan 0.000 0.579 64 G N -0.093 108.708 108.800 0.001 0.000 2.528 64 G HA2 0.308 4.268 3.960 -0.000 0.000 0.289 64 G HA3 0.308 4.268 3.960 -0.000 0.000 0.289 64 G C 0.831 175.644 174.900 -0.145 0.000 1.192 64 G CA -0.041 44.811 45.100 -0.413 0.000 0.921 64 G HN 0.556 nan 8.290 nan 0.000 0.512 65 T N -1.955 112.493 114.554 -0.177 0.000 2.962 65 T HA -0.143 4.206 4.350 -0.000 0.000 0.270 65 T C 1.519 176.177 174.700 -0.069 0.000 1.088 65 T CA 1.639 63.689 62.100 -0.083 0.000 1.127 65 T CB -0.134 68.700 68.868 -0.058 0.000 0.883 65 T HN 0.542 nan 8.240 nan 0.000 0.493 66 D N 1.086 121.434 120.400 -0.086 0.000 2.363 66 D HA 0.010 4.650 4.640 -0.000 0.000 0.220 66 D C 0.787 177.073 176.300 -0.023 0.000 0.994 66 D CA 0.524 54.490 54.000 -0.056 0.000 0.890 66 D CB -0.704 40.050 40.800 -0.077 0.000 0.906 66 D HN 0.380 nan 8.370 nan 0.000 0.530 67 S N -1.087 114.616 115.700 0.005 0.000 3.561 67 S HA -0.279 4.191 4.470 -0.000 0.000 0.318 67 S C 0.889 175.586 174.600 0.161 0.000 1.181 67 S CA 1.184 59.375 58.200 -0.016 0.000 0.916 67 S CB -1.571 61.561 63.200 -0.114 0.000 0.966 67 S HN 0.678 nan 8.310 nan 0.000 0.550 68 R N -0.347 120.246 120.500 0.154 0.000 2.493 68 R HA 0.395 4.735 4.340 -0.000 0.000 0.177 68 R C 0.055 176.397 176.300 0.070 0.000 0.861 68 R CA -0.054 55.994 56.100 -0.087 0.000 1.083 68 R CB 0.260 30.229 30.300 -0.552 0.000 1.328 68 R HN 0.396 nan 8.270 nan 0.000 0.615 69 L N 3.805 125.055 121.223 0.045 0.000 2.375 69 L HA 0.462 4.802 4.340 -0.000 0.000 0.271 69 L C -0.414 176.526 176.870 0.117 0.000 1.107 69 L CA -0.807 54.085 54.840 0.086 0.000 0.806 69 L CB 1.513 43.638 42.059 0.109 0.000 1.146 69 L HN 0.272 nan 8.230 nan 0.000 0.447 70 L N 0.218 121.540 121.223 0.164 0.000 2.505 70 L HA 0.724 5.064 4.340 -0.000 0.000 0.259 70 L C -1.111 175.924 176.870 0.275 0.000 0.952 70 L CA -0.900 54.005 54.840 0.108 0.000 0.840 70 L CB 1.944 43.706 42.059 -0.495 0.000 1.358 70 L HN 0.197 nan 8.230 nan 0.000 0.409 71 V N 1.774 121.852 119.914 0.273 0.000 2.716 71 V HA 0.747 4.867 4.120 -0.000 0.000 0.304 71 V C 0.231 176.461 176.094 0.226 0.000 1.053 71 V CA 0.160 62.558 62.300 0.163 0.000 0.984 71 V CB 1.981 33.819 31.823 0.024 0.000 1.021 71 V HN 0.980 nan 8.190 nan 0.000 0.467 72 S N 2.923 118.785 115.700 0.271 0.000 2.677 72 S HA 0.816 5.286 4.470 -0.000 0.000 0.283 72 S C -0.615 174.102 174.600 0.195 0.000 1.159 72 S CA -0.339 58.037 58.200 0.294 0.000 1.001 72 S CB 1.548 65.053 63.200 0.508 0.000 1.032 72 S HN 1.221 nan 8.310 nan 0.000 0.487 73 A N 2.142 125.000 122.820 0.064 0.000 2.302 73 A HA 0.893 5.213 4.320 -0.000 0.000 0.285 73 A C 0.292 177.755 177.584 -0.202 0.000 1.105 73 A CA -0.582 51.445 52.037 -0.017 0.000 0.816 73 A CB 1.061 20.093 19.000 0.053 0.000 1.067 73 A HN 1.525 nan 8.150 nan 0.000 0.489 74 S N -0.559 114.995 115.700 -0.243 0.000 2.537 74 S HA 0.260 4.730 4.470 -0.000 0.000 0.270 74 S C 0.450 174.902 174.600 -0.246 0.000 1.142 74 S CA -0.292 57.650 58.200 -0.431 0.000 0.870 74 S CB 1.578 64.275 63.200 -0.838 0.000 1.112 74 S HN 0.804 nan 8.310 nan 0.000 0.466 75 Q N 1.276 120.854 119.800 -0.370 0.000 2.234 75 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 75 Q C 1.046 176.920 176.000 -0.209 0.000 0.980 75 Q CA 2.299 57.964 55.803 -0.230 0.000 0.869 75 Q CB -0.204 28.305 28.738 -0.381 0.000 0.912 75 Q HN 0.827 nan 8.270 nan 0.000 0.436 76 D N -1.483 118.797 120.400 -0.200 0.000 2.392 76 D HA -0.049 4.591 4.640 -0.000 0.000 0.228 76 D C 1.075 177.305 176.300 -0.116 0.000 1.003 76 D CA 1.071 54.987 54.000 -0.140 0.000 0.917 76 D CB -0.344 40.408 40.800 -0.079 0.000 0.890 76 D HN 0.425 nan 8.370 nan 0.000 0.532 77 G N -0.175 108.554 108.800 -0.118 0.000 2.159 77 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 77 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 77 G C 0.106 174.965 174.900 -0.068 0.000 0.977 77 G CA 0.294 45.334 45.100 -0.100 0.000 0.652 77 G HN 0.506 nan 8.290 nan 0.000 0.531 78 K N -0.189 120.186 120.400 -0.042 0.000 2.207 78 K HA 0.701 5.021 4.320 -0.000 0.000 0.255 78 K C 0.142 176.750 176.600 0.014 0.000 0.941 78 K CA -0.831 55.437 56.287 -0.032 0.000 0.825 78 K CB 1.878 34.365 32.500 -0.021 0.000 1.119 78 K HN 0.116 nan 8.250 nan 0.000 0.430 79 L N 3.672 124.853 121.223 -0.069 0.000 2.334 79 L HA 0.511 4.851 4.340 -0.000 0.000 0.277 79 L C -0.214 176.600 176.870 -0.094 0.000 1.075 79 L CA -0.698 54.111 54.840 -0.051 0.000 0.804 79 L CB 0.788 42.741 42.059 -0.177 0.000 1.174 79 L HN 0.441 nan 8.230 nan 0.000 0.438 80 I N 3.404 123.930 120.570 -0.074 0.000 2.545 80 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 80 I C -0.574 175.344 176.117 -0.332 0.000 1.040 80 I CA -0.503 60.569 61.300 -0.380 0.000 1.068 80 I CB 2.632 40.115 38.000 -0.861 0.000 1.251 80 I HN 0.407 nan 8.210 nan 0.000 0.424 81 I N 4.576 124.935 120.570 -0.351 0.000 2.354 81 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 81 I C -1.083 174.910 176.117 -0.207 0.000 1.007 81 I CA -0.411 60.796 61.300 -0.155 0.000 1.167 81 I CB 0.788 38.770 38.000 -0.028 0.000 1.320 81 I HN 0.437 nan 8.210 nan 0.000 0.458 82 W N 4.330 125.606 121.300 -0.040 0.000 2.448 82 W HA 0.332 4.992 4.660 -0.000 0.000 0.339 82 W C 0.146 176.635 176.519 -0.050 0.000 1.124 82 W CA -0.486 56.823 57.345 -0.061 0.000 1.262 82 W CB 0.506 29.921 29.460 -0.077 0.000 1.251 82 W HN 0.327 nan 8.180 nan 0.000 0.597 83 D N 0.402 120.924 120.400 0.203 0.000 2.443 83 D HA 0.117 4.757 4.640 -0.000 0.000 0.221 83 D C 1.213 177.601 176.300 0.147 0.000 1.097 83 D CA -0.146 53.916 54.000 0.103 0.000 0.865 83 D CB 0.996 41.825 40.800 0.049 0.000 1.034 83 D HN 0.330 nan 8.370 nan 0.000 0.511 84 S N 3.331 119.113 115.700 0.137 0.000 2.400 84 S HA -0.233 4.237 4.470 -0.000 0.000 0.232 84 S C 1.684 176.487 174.600 0.338 0.000 1.025 84 S CA 0.683 59.008 58.200 0.209 0.000 0.993 84 S CB -0.504 62.885 63.200 0.315 0.000 0.808 84 S HN 0.497 nan 8.310 nan 0.000 0.478 85 Y N 3.051 123.414 120.300 0.106 0.000 2.293 85 Y HA 0.032 4.582 4.550 -0.000 0.000 0.291 85 Y C 2.964 178.894 175.900 0.050 0.000 1.137 85 Y CA 0.854 58.998 58.100 0.074 0.000 1.202 85 Y CB -1.228 37.273 38.460 0.068 0.000 0.990 85 Y HN 0.672 nan 8.280 nan 0.000 0.537 86 T N -7.066 107.618 114.554 0.216 0.000 2.975 86 T HA 0.210 4.560 4.350 -0.000 0.000 0.261 86 T C 0.892 175.655 174.700 0.105 0.000 0.984 86 T CA 0.806 62.983 62.100 0.129 0.000 0.911 86 T CB 0.144 69.075 68.868 0.105 0.000 1.127 86 T HN 0.135 nan 8.240 nan 0.000 0.514 87 T N 0.808 115.440 114.554 0.130 0.000 6.445 87 T HA -0.160 4.190 4.350 -0.000 0.000 0.280 87 T C 0.083 174.905 174.700 0.205 0.000 2.174 87 T CA 0.778 62.971 62.100 0.155 0.000 3.648 87 T CB -1.913 67.016 68.868 0.102 0.000 1.091 87 T HN 0.547 nan 8.240 nan 0.000 1.002 88 N N 2.621 121.397 118.700 0.126 0.000 2.454 88 N HA 0.279 5.019 4.740 -0.000 0.000 0.254 88 N C 0.088 175.623 175.510 0.041 0.000 1.228 88 N CA 0.497 53.585 53.050 0.062 0.000 0.900 88 N CB 0.410 38.907 38.487 0.017 0.000 1.089 88 N HN 0.510 nan 8.380 nan 0.000 0.449 89 K N 1.019 121.368 120.400 -0.084 0.000 2.201 89 K HA 0.236 4.556 4.320 -0.000 0.000 0.278 89 K C 0.838 177.293 176.600 -0.243 0.000 1.027 89 K CA -0.564 55.567 56.287 -0.259 0.000 0.909 89 K CB 1.247 33.502 32.500 -0.409 0.000 1.062 89 K HN 0.200 nan 8.250 nan 0.000 0.465 90 V N 1.930 121.680 119.914 -0.274 0.000 2.446 90 V HA -0.064 4.056 4.120 -0.000 0.000 0.244 90 V C 0.171 175.860 176.094 -0.675 0.000 1.039 90 V CA 0.795 62.855 62.300 -0.400 0.000 1.045 90 V CB -0.537 31.105 31.823 -0.301 0.000 0.681 90 V HN 0.728 nan 8.190 nan 0.000 0.459 91 H N -1.441 117.507 119.070 -0.202 0.000 2.954 91 H HA 0.707 5.263 4.556 -0.000 0.000 0.361 91 H C -0.604 174.553 175.328 -0.284 0.000 1.122 91 H CA -0.003 55.921 56.048 -0.206 0.000 1.217 91 H CB 1.586 31.241 29.762 -0.178 0.000 1.776 91 H HN 0.243 nan 8.280 nan 0.000 0.533 92 A N 3.953 126.695 122.820 -0.130 0.000 2.316 92 A HA 0.468 4.788 4.320 -0.000 0.000 0.324 92 A C -0.553 176.938 177.584 -0.155 0.000 1.375 92 A CA -0.490 51.426 52.037 -0.202 0.000 0.882 92 A CB -0.303 18.567 19.000 -0.217 0.000 1.152 92 A HN 0.638 nan 8.150 nan 0.000 0.512 93 I N 5.039 125.493 120.570 -0.193 0.000 2.304 93 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 93 I C -2.123 173.873 176.117 -0.202 0.000 1.018 93 I CA -1.991 59.169 61.300 -0.234 0.000 1.260 93 I CB 1.970 39.719 38.000 -0.417 0.000 1.390 93 I HN 0.411 nan 8.210 nan 0.000 0.475 94 P HA 0.314 nan 4.420 nan 0.000 0.297 94 P C -0.597 176.665 177.300 -0.062 0.000 1.319 94 P CA -0.352 62.692 63.100 -0.093 0.000 0.810 94 P CB 1.130 32.791 31.700 -0.065 0.000 0.947 95 L N 3.896 125.089 121.223 -0.049 0.000 2.468 95 L HA 0.342 4.682 4.340 -0.000 0.000 0.254 95 L C 1.942 178.839 176.870 0.046 0.000 1.171 95 L CA -0.617 54.240 54.840 0.027 0.000 0.809 95 L CB 0.528 42.600 42.059 0.022 0.000 1.155 95 L HN 0.336 nan 8.230 nan 0.000 0.473 96 R N -0.421 120.131 120.500 0.088 0.000 2.317 96 R HA 0.118 4.458 4.340 -0.000 0.000 0.208 96 R C 0.036 176.362 176.300 0.043 0.000 0.914 96 R CA 0.102 56.235 56.100 0.055 0.000 1.060 96 R CB 0.495 30.829 30.300 0.057 0.000 1.015 96 R HN 0.466 nan 8.270 nan 0.000 0.498 97 S N -0.864 114.865 115.700 0.048 0.000 2.571 97 S HA 0.232 4.702 4.470 -0.000 0.000 0.284 97 S C 0.416 175.011 174.600 -0.009 0.000 1.128 97 S CA -0.629 57.602 58.200 0.052 0.000 0.970 97 S CB 1.916 65.186 63.200 0.115 0.000 1.039 97 S HN 0.031 nan 8.310 nan 0.000 0.485 98 S N 2.830 118.449 115.700 -0.135 0.000 2.453 98 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 98 S C 0.240 174.643 174.600 -0.328 0.000 1.005 98 S CA 0.569 58.579 58.200 -0.317 0.000 0.949 98 S CB -0.147 62.726 63.200 -0.545 0.000 0.774 98 S HN 0.830 nan 8.310 nan 0.000 0.510 99 W N 2.280 123.579 121.300 -0.001 0.000 2.136 99 W HA 0.472 5.132 4.660 -0.000 0.000 0.436 99 W C 0.181 176.689 176.519 -0.018 0.000 0.624 99 W CA -0.550 56.785 57.345 -0.017 0.000 2.276 99 W CB -0.336 29.105 29.460 -0.031 0.000 1.277 99 W HN -0.073 nan 8.180 nan 0.000 0.595 100 V N 2.186 122.191 119.914 0.153 0.000 2.881 100 V HA 0.154 4.274 4.120 -0.000 0.000 0.303 100 V C 0.572 176.733 176.094 0.111 0.000 1.070 100 V CA 0.502 62.874 62.300 0.120 0.000 1.074 100 V CB 1.764 33.638 31.823 0.085 0.000 1.012 100 V HN 0.487 nan 8.190 nan 0.000 0.482 101 M N 2.760 122.397 119.600 0.063 0.000 2.195 101 M HA 0.219 4.699 4.480 -0.000 0.000 0.243 101 M C 0.618 176.959 176.300 0.068 0.000 1.313 101 M CA 0.240 55.539 55.300 -0.003 0.000 1.077 101 M CB 1.170 33.718 32.600 -0.087 0.000 1.664 101 M HN 0.711 nan 8.290 nan 0.000 0.584 102 T N -0.384 114.208 114.554 0.063 0.000 2.910 102 T HA 0.704 5.054 4.350 -0.000 0.000 0.287 102 T C -1.460 173.277 174.700 0.063 0.000 1.050 102 T CA -0.586 61.550 62.100 0.060 0.000 1.011 102 T CB 1.604 70.489 68.868 0.028 0.000 1.195 102 T HN 0.537 nan 8.240 nan 0.000 0.540 103 C N 0.257 119.593 119.300 0.060 0.000 3.306 103 C HA 0.999 5.459 4.460 -0.000 0.000 0.335 103 C C -1.154 173.886 174.990 0.085 0.000 1.382 103 C CA -0.603 58.462 59.018 0.079 0.000 1.254 103 C CB 0.551 28.349 27.740 0.095 0.000 1.555 103 C HN 1.324 nan 8.230 nan 0.000 0.463 104 A N 0.231 123.153 122.820 0.170 0.000 2.594 104 A HA 0.730 5.050 4.320 -0.000 0.000 0.296 104 A C -2.181 175.720 177.584 0.528 0.000 1.061 104 A CA -0.267 51.942 52.037 0.287 0.000 0.689 104 A CB 0.962 20.048 19.000 0.143 0.000 1.280 104 A HN 1.558 nan 8.150 nan 0.000 0.406 105 Y N 1.422 122.099 120.300 0.629 0.000 2.341 105 Y HA 0.622 5.172 4.550 -0.000 0.000 0.337 105 Y C 0.673 176.748 175.900 0.292 0.000 1.014 105 Y CA -0.457 57.870 58.100 0.379 0.000 1.111 105 Y CB 1.657 40.270 38.460 0.254 0.000 1.194 105 Y HN 1.089 nan 8.280 nan 0.000 0.462 106 A N 7.470 130.434 122.820 0.241 0.000 2.462 106 A HA 0.265 4.585 4.320 -0.000 0.000 0.243 106 A C -1.760 175.861 177.584 0.062 0.000 1.076 106 A CA -0.994 50.903 52.037 -0.234 0.000 0.773 106 A CB -0.054 18.643 19.000 -0.505 0.000 1.010 106 A HN 0.710 nan 8.150 nan 0.000 0.493 107 P HA -0.186 nan 4.420 nan 0.000 0.216 107 P C 1.768 179.070 177.300 0.004 0.000 1.150 107 P CA 2.052 65.180 63.100 0.046 0.000 0.837 107 P CB 0.027 31.774 31.700 0.078 0.000 0.786 108 S N -1.478 114.227 115.700 0.008 0.000 2.399 108 S HA -0.013 4.457 4.470 -0.000 0.000 0.231 108 S C 1.885 176.500 174.600 0.025 0.000 1.022 108 S CA 1.206 59.418 58.200 0.020 0.000 0.983 108 S CB -1.658 61.569 63.200 0.045 0.000 0.803 108 S HN 0.308 nan 8.310 nan 0.000 0.480 109 G N 1.513 110.349 108.800 0.060 0.000 2.159 109 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.256 109 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.256 109 G C 0.649 175.669 174.900 0.199 0.000 0.977 109 G CA 0.366 45.564 45.100 0.164 0.000 0.652 109 G HN 0.539 nan 8.290 nan 0.000 0.531 110 N N -0.756 117.993 118.700 0.081 0.000 2.424 110 N HA 0.177 4.917 4.740 -0.000 0.000 0.178 110 N C 0.189 175.493 175.510 -0.344 0.000 1.060 110 N CA 0.851 53.837 53.050 -0.106 0.000 0.901 110 N CB 0.181 38.606 38.487 -0.103 0.000 0.979 110 N HN 0.570 nan 8.380 nan 0.000 0.451 111 Y N -0.801 119.464 120.300 -0.059 0.000 2.581 111 Y HA 0.490 5.040 4.550 -0.000 0.000 0.345 111 Y C 0.047 175.891 175.900 -0.093 0.000 1.036 111 Y CA -1.303 56.746 58.100 -0.085 0.000 1.042 111 Y CB 1.898 40.268 38.460 -0.150 0.000 1.289 111 Y HN -0.274 nan 8.280 nan 0.000 0.471 112 V N -0.921 119.097 119.914 0.175 0.000 3.102 112 V HA 1.062 5.182 4.120 -0.000 0.000 0.312 112 V C -1.032 175.292 176.094 0.383 0.000 1.135 112 V CA -1.022 61.383 62.300 0.175 0.000 1.022 112 V CB 1.531 33.289 31.823 -0.108 0.000 1.056 112 V HN 1.014 nan 8.190 nan 0.000 0.436 113 A N 0.873 123.914 122.820 0.368 0.000 2.469 113 A HA 1.057 5.377 4.320 -0.000 0.000 0.299 113 A C -0.222 177.456 177.584 0.157 0.000 1.098 113 A CA -0.007 52.185 52.037 0.259 0.000 0.737 113 A CB 1.497 20.557 19.000 0.100 0.000 1.312 113 A HN 2.639 nan 8.150 nan 0.000 0.414 114 C N -1.722 117.652 119.300 0.124 0.000 3.272 114 C HA 1.056 5.516 4.460 -0.000 0.000 0.363 114 C C 0.145 175.171 174.990 0.059 0.000 1.514 114 C CA -0.094 58.975 59.018 0.085 0.000 1.185 114 C CB 1.023 28.819 27.740 0.093 0.000 1.716 114 C HN 2.737 nan 8.230 nan 0.000 0.440 115 G N -1.261 107.574 108.800 0.058 0.000 2.336 115 G HA2 0.743 4.703 3.960 -0.000 0.000 0.300 115 G HA3 0.743 4.703 3.960 -0.000 0.000 0.300 115 G C -0.543 174.395 174.900 0.064 0.000 1.375 115 G CA 0.443 45.574 45.100 0.052 0.000 0.885 115 G HN 2.610 nan 8.290 nan 0.000 0.599 116 G N -1.759 107.088 108.800 0.078 0.000 2.818 116 G HA2 0.444 4.404 3.960 -0.000 0.000 0.109 116 G HA3 0.444 4.404 3.960 -0.000 0.000 0.109 116 G C 0.823 175.786 174.900 0.105 0.000 1.206 116 G CA 0.118 45.272 45.100 0.090 0.000 1.243 116 G HN 1.071 nan 8.290 nan 0.000 0.609 117 L N 2.341 123.620 121.223 0.093 0.000 2.456 117 L HA 0.060 4.399 4.340 -0.000 0.000 0.224 117 L C 2.265 179.155 176.870 0.032 0.000 1.148 117 L CA 1.421 56.272 54.840 0.017 0.000 0.825 117 L CB -0.537 41.402 42.059 -0.199 0.000 0.937 117 L HN 0.637 nan 8.230 nan 0.000 0.450 118 D N -0.477 119.977 120.400 0.090 0.000 2.309 118 D HA -0.234 4.406 4.640 -0.000 0.000 0.212 118 D C 0.247 176.580 176.300 0.056 0.000 0.968 118 D CA 0.575 54.622 54.000 0.078 0.000 0.882 118 D CB -0.436 40.419 40.800 0.092 0.000 0.918 118 D HN 0.272 nan 8.370 nan 0.000 0.503 119 N N -0.391 118.347 118.700 0.063 0.000 2.741 119 N HA -0.180 4.560 4.740 -0.000 0.000 0.250 119 N C -0.735 174.817 175.510 0.070 0.000 1.115 119 N CA 0.674 53.767 53.050 0.071 0.000 0.724 119 N CB -1.797 36.732 38.487 0.070 0.000 1.090 119 N HN 0.504 nan 8.380 nan 0.000 0.558 120 I N -0.497 120.091 120.570 0.030 0.000 2.619 120 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 120 I C -0.103 175.969 176.117 -0.074 0.000 1.100 120 I CA -0.844 60.436 61.300 -0.033 0.000 1.043 120 I CB 2.331 40.307 38.000 -0.040 0.000 1.239 120 I HN 0.108 nan 8.210 nan 0.000 0.420 121 C N 5.330 124.515 119.300 -0.191 0.000 2.225 121 C HA 0.553 5.013 4.460 -0.000 0.000 0.328 121 C C 0.413 175.268 174.990 -0.224 0.000 1.187 121 C CA -0.229 58.657 59.018 -0.219 0.000 1.665 121 C CB -0.964 26.559 27.740 -0.361 0.000 2.253 121 C HN 0.759 nan 8.230 nan 0.000 0.497 122 S N 6.138 121.774 115.700 -0.108 0.000 2.499 122 S HA 0.582 5.052 4.470 -0.000 0.000 0.279 122 S C -0.449 174.111 174.600 -0.066 0.000 1.219 122 S CA -0.366 57.761 58.200 -0.121 0.000 1.062 122 S CB 0.786 63.940 63.200 -0.076 0.000 0.978 122 S HN 0.657 nan 8.310 nan 0.000 0.489 123 I N 3.424 123.917 120.570 -0.128 0.000 2.339 123 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 123 I C -0.782 175.326 176.117 -0.014 0.000 0.994 123 I CA -0.417 60.906 61.300 0.038 0.000 1.191 123 I CB 0.386 38.408 38.000 0.037 0.000 1.343 123 I HN 0.531 nan 8.210 nan 0.000 0.458 124 Y N 4.798 125.191 120.300 0.155 0.000 2.342 124 Y HA 0.334 4.883 4.550 -0.000 0.000 0.334 124 Y C 0.748 176.707 175.900 0.098 0.000 1.067 124 Y CA -0.439 57.711 58.100 0.083 0.000 1.128 124 Y CB 1.246 39.699 38.460 -0.011 0.000 1.200 124 Y HN 0.492 nan 8.280 nan 0.000 0.464 125 N N 4.379 123.140 118.700 0.102 0.000 2.462 125 N HA 0.162 4.902 4.740 -0.000 0.000 0.242 125 N C 0.097 175.452 175.510 -0.258 0.000 1.010 125 N CA -0.153 52.757 53.050 -0.234 0.000 0.939 125 N CB 0.627 39.011 38.487 -0.171 0.000 1.127 125 N HN 0.807 nan 8.380 nan 0.000 0.509 126 L N 1.970 122.990 121.223 -0.338 0.000 2.622 126 L HA 0.027 4.367 4.340 -0.000 0.000 0.233 126 L C 0.398 177.125 176.870 -0.238 0.000 1.156 126 L CA 0.646 55.308 54.840 -0.297 0.000 0.866 126 L CB -0.301 41.641 42.059 -0.196 0.000 0.980 126 L HN 0.410 nan 8.230 nan 0.000 0.448 127 K N 0.746 121.014 120.400 -0.221 0.000 2.834 127 K HA 0.165 4.485 4.320 -0.000 0.000 0.259 127 K C -0.086 176.443 176.600 -0.119 0.000 1.158 127 K CA -0.323 55.886 56.287 -0.130 0.000 1.068 127 K CB 0.282 32.731 32.500 -0.084 0.000 1.324 127 K HN 0.036 nan 8.250 nan 0.000 0.552 128 T N -0.387 114.111 114.554 -0.093 0.000 2.698 128 T HA 0.255 4.605 4.350 -0.000 0.000 0.295 128 T C 1.093 175.770 174.700 -0.039 0.000 1.007 128 T CA -0.427 61.636 62.100 -0.062 0.000 0.980 128 T CB 0.673 69.513 68.868 -0.047 0.000 1.036 128 T HN 0.520 nan 8.240 nan 0.000 0.526 129 R N -0.070 120.415 120.500 -0.025 0.000 2.316 129 R HA 0.028 4.368 4.340 -0.000 0.000 0.202 129 R C 2.047 178.339 176.300 -0.012 0.000 1.029 129 R CA 0.938 57.029 56.100 -0.015 0.000 1.018 129 R CB -0.057 30.238 30.300 -0.008 0.000 0.888 129 R HN 0.824 nan 8.270 nan 0.000 0.471 130 E N -1.359 118.832 120.200 -0.014 0.000 2.182 130 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 130 E C 1.106 177.701 176.600 -0.009 0.000 0.933 130 E CA 0.808 57.202 56.400 -0.010 0.000 0.940 130 E CB 0.651 30.345 29.700 -0.010 0.000 0.945 130 E HN 0.205 nan 8.360 nan 0.000 0.477 131 G N 0.311 109.103 108.800 -0.014 0.000 3.617 131 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 131 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 131 G C -0.234 174.659 174.900 -0.012 0.000 0.967 131 G CA -0.460 44.638 45.100 -0.004 0.000 0.878 131 G HN 0.099 nan 8.290 nan 0.000 0.439 132 N N 1.399 120.088 118.700 -0.018 0.000 2.357 132 N HA 0.213 4.953 4.740 -0.000 0.000 0.257 132 N C 0.333 175.809 175.510 -0.057 0.000 1.250 132 N CA 0.519 53.553 53.050 -0.026 0.000 0.862 132 N CB 1.614 40.091 38.487 -0.017 0.000 1.066 132 N HN 0.126 nan 8.380 nan 0.000 0.468 133 V N 4.464 124.328 119.914 -0.084 0.000 2.455 133 V HA 0.254 4.374 4.120 -0.000 0.000 0.273 133 V C 0.815 176.916 176.094 0.012 0.000 1.045 133 V CA -0.034 62.202 62.300 -0.107 0.000 0.976 133 V CB 0.268 31.959 31.823 -0.221 0.000 0.993 133 V HN 0.525 nan 8.190 nan 0.000 0.475 134 R N 2.717 123.242 120.500 0.042 0.000 2.837 134 R HA 0.660 5.000 4.340 -0.000 0.000 0.271 134 R C -1.377 174.921 176.300 -0.002 0.000 0.993 134 R CA -1.018 55.111 56.100 0.048 0.000 0.931 134 R CB 2.359 32.657 30.300 -0.004 0.000 1.206 134 R HN 0.463 nan 8.270 nan 0.000 0.474 135 V N 1.952 121.776 119.914 -0.150 0.000 2.508 135 V HA 0.002 4.122 4.120 -0.000 0.000 0.281 135 V C 1.193 177.176 176.094 -0.185 0.000 1.041 135 V CA 0.436 62.494 62.300 -0.403 0.000 1.016 135 V CB 1.248 32.819 31.823 -0.420 0.000 0.984 135 V HN 1.041 nan 8.190 nan 0.000 0.478 136 S N 3.489 119.107 115.700 -0.137 0.000 2.512 136 S HA 0.395 4.865 4.470 -0.000 0.000 0.216 136 S C 0.528 175.095 174.600 -0.056 0.000 1.006 136 S CA -0.378 57.806 58.200 -0.026 0.000 0.915 136 S CB 0.388 63.663 63.200 0.124 0.000 0.824 136 S HN 0.643 nan 8.310 nan 0.000 0.497 137 R N 0.480 120.909 120.500 -0.118 0.000 2.728 137 R HA 0.390 4.730 4.340 -0.000 0.000 0.259 137 R C -2.295 173.903 176.300 -0.171 0.000 1.057 137 R CA -0.115 55.912 56.100 -0.122 0.000 0.908 137 R CB 1.190 31.428 30.300 -0.103 0.000 1.259 137 R HN 0.285 nan 8.270 nan 0.000 0.472 138 E N 3.284 123.391 120.200 -0.156 0.000 2.183 138 E HA 0.426 4.776 4.350 -0.000 0.000 0.271 138 E C -0.598 175.870 176.600 -0.218 0.000 0.919 138 E CA -0.757 55.538 56.400 -0.175 0.000 0.781 138 E CB 1.796 31.422 29.700 -0.123 0.000 1.140 138 E HN 0.348 nan 8.360 nan 0.000 0.402 139 L N 2.704 123.723 121.223 -0.339 0.000 2.371 139 L HA 0.434 4.774 4.340 -0.000 0.000 0.262 139 L C -0.160 176.469 176.870 -0.402 0.000 1.054 139 L CA -0.635 53.862 54.840 -0.571 0.000 0.924 139 L CB 0.872 42.193 42.059 -1.230 0.000 1.295 139 L HN 0.482 nan 8.230 nan 0.000 0.441 140 A N 1.174 123.913 122.820 -0.135 0.000 2.331 140 A HA 0.793 5.113 4.320 -0.000 0.000 0.283 140 A C 0.867 178.544 177.584 0.154 0.000 1.142 140 A CA 0.584 52.625 52.037 0.007 0.000 0.812 140 A CB 1.020 20.027 19.000 0.011 0.000 1.074 140 A HN 0.823 nan 8.150 nan 0.000 0.497 141 G N 0.571 109.482 108.800 0.184 0.000 4.308 141 G HA2 0.055 4.015 3.960 -0.000 0.000 0.198 141 G HA3 0.055 4.015 3.960 -0.000 0.000 0.198 141 G C 0.112 175.045 174.900 0.055 0.000 0.980 141 G CA -0.377 44.817 45.100 0.157 0.000 0.961 141 G HN 0.744 nan 8.290 nan 0.000 0.318 142 H N 2.003 121.180 119.070 0.178 0.000 2.972 142 H HA 0.252 4.808 4.556 -0.000 0.000 0.343 142 H C 0.845 176.191 175.328 0.031 0.000 1.054 142 H CA 1.461 57.558 56.048 0.081 0.000 1.412 142 H CB 1.230 31.040 29.762 0.080 0.000 1.385 142 H HN 0.334 nan 8.280 nan 0.000 0.600 143 T N 0.672 115.303 114.554 0.128 0.000 3.260 143 T HA 0.456 4.806 4.350 -0.000 0.000 0.254 143 T C 0.702 175.415 174.700 0.021 0.000 0.951 143 T CA -0.267 61.868 62.100 0.057 0.000 0.918 143 T CB -0.223 68.662 68.868 0.029 0.000 1.098 143 T HN 0.698 nan 8.240 nan 0.000 0.563 144 G N 0.917 109.723 108.800 0.009 0.000 2.623 144 G HA2 0.486 4.446 3.960 -0.000 0.000 0.290 144 G HA3 0.486 4.446 3.960 -0.000 0.000 0.290 144 G C -1.064 173.758 174.900 -0.130 0.000 1.437 144 G CA -1.220 43.815 45.100 -0.110 0.000 0.798 144 G HN 0.415 nan 8.290 nan 0.000 0.488 145 Y N -0.297 119.968 120.300 -0.058 0.000 2.702 145 Y HA 0.525 5.074 4.550 -0.000 0.000 0.336 145 Y C 0.347 176.183 175.900 -0.107 0.000 1.235 145 Y CA -1.257 56.799 58.100 -0.074 0.000 1.492 145 Y CB 0.499 38.906 38.460 -0.088 0.000 1.308 145 Y HN 0.376 nan 8.280 nan 0.000 0.589 146 L N 4.464 125.743 121.223 0.092 0.000 2.361 146 L HA 0.163 4.503 4.340 -0.000 0.000 0.278 146 L C 1.100 178.041 176.870 0.118 0.000 1.113 146 L CA 0.869 55.711 54.840 0.002 0.000 0.849 146 L CB 0.698 42.758 42.059 0.001 0.000 1.155 146 L HN 0.988 nan 8.230 nan 0.000 0.452 147 S N 2.845 118.591 115.700 0.077 0.000 2.475 147 S HA 0.154 4.624 4.470 -0.000 0.000 0.224 147 S C 0.540 175.168 174.600 0.046 0.000 1.042 147 S CA 0.145 58.425 58.200 0.133 0.000 0.935 147 S CB 0.042 63.342 63.200 0.167 0.000 0.801 147 S HN 0.652 nan 8.310 nan 0.000 0.509 148 C N 0.615 119.916 119.300 0.001 0.000 3.303 148 C HA 0.742 5.202 4.460 -0.000 0.000 0.340 148 C C -1.711 173.248 174.990 -0.053 0.000 1.274 148 C CA -0.427 58.581 59.018 -0.017 0.000 1.234 148 C CB 0.821 28.558 27.740 -0.005 0.000 1.532 148 C HN 1.106 nan 8.230 nan 0.000 0.483 149 C N 3.696 122.948 119.300 -0.081 0.000 3.283 149 C HA 0.922 5.382 4.460 -0.000 0.000 0.359 149 C C -1.449 173.442 174.990 -0.165 0.000 1.160 149 C CA -0.644 58.297 59.018 -0.130 0.000 1.232 149 C CB 1.514 29.161 27.740 -0.154 0.000 1.571 149 C HN 1.122 nan 8.230 nan 0.000 0.522 150 R N 0.954 121.341 120.500 -0.189 0.000 2.698 150 R HA 0.606 4.946 4.340 -0.000 0.000 0.275 150 R C -1.612 174.609 176.300 -0.132 0.000 1.001 150 R CA -0.481 55.554 56.100 -0.108 0.000 0.896 150 R CB 1.695 31.977 30.300 -0.030 0.000 1.218 150 R HN 0.813 nan 8.270 nan 0.000 0.462 151 F N 1.468 121.462 119.950 0.073 0.000 2.375 151 F HA 0.264 4.791 4.527 -0.000 0.000 0.333 151 F C 1.813 177.657 175.800 0.073 0.000 1.104 151 F CA -0.236 57.810 58.000 0.077 0.000 1.149 151 F CB 0.852 39.919 39.000 0.112 0.000 1.190 151 F HN 0.327 nan 8.300 nan 0.000 0.533 152 L N 0.512 121.885 121.223 0.251 0.000 2.185 152 L HA 0.100 4.440 4.340 -0.000 0.000 0.198 152 L C 0.543 177.524 176.870 0.184 0.000 1.079 152 L CA 0.587 55.532 54.840 0.176 0.000 0.780 152 L CB -0.093 42.039 42.059 0.122 0.000 0.955 152 L HN 0.668 nan 8.230 nan 0.000 0.462 153 D N -2.857 117.662 120.400 0.197 0.000 2.798 153 D HA 0.057 4.697 4.640 -0.000 0.000 0.308 153 D C -0.104 176.284 176.300 0.148 0.000 1.187 153 D CA -0.398 53.686 54.000 0.141 0.000 1.033 153 D CB 0.981 41.838 40.800 0.095 0.000 1.445 153 D HN -0.252 nan 8.370 nan 0.000 0.550 154 D N -0.576 119.854 120.400 0.050 0.000 2.123 154 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 154 D C 1.121 177.403 176.300 -0.030 0.000 0.992 154 D CA 1.439 55.412 54.000 -0.045 0.000 0.833 154 D CB -0.237 40.554 40.800 -0.015 0.000 0.954 154 D HN 0.344 nan 8.370 nan 0.000 0.455 155 N N -0.472 118.248 118.700 0.032 0.000 2.230 155 N HA 0.074 4.814 4.740 -0.000 0.000 0.202 155 N C -0.824 174.733 175.510 0.079 0.000 1.119 155 N CA 0.060 53.127 53.050 0.028 0.000 0.851 155 N CB 0.461 38.962 38.487 0.023 0.000 0.990 155 N HN 0.085 nan 8.380 nan 0.000 0.497 156 Q N 0.252 120.133 119.800 0.134 0.000 2.331 156 Q HA 0.438 4.778 4.340 -0.000 0.000 0.272 156 Q C -1.398 174.683 176.000 0.135 0.000 1.062 156 Q CA -0.574 55.309 55.803 0.133 0.000 0.806 156 Q CB 3.048 31.854 28.738 0.113 0.000 1.312 156 Q HN 0.137 nan 8.270 nan 0.000 0.431 157 I N 1.105 121.716 120.570 0.069 0.000 2.894 157 I HA 0.502 4.672 4.170 -0.000 0.000 0.302 157 I C -1.502 174.656 176.117 0.068 0.000 1.188 157 I CA -1.069 60.174 61.300 -0.095 0.000 1.014 157 I CB 2.386 40.133 38.000 -0.421 0.000 1.242 157 I HN 0.362 nan 8.210 nan 0.000 0.430 158 V N 4.164 124.044 119.914 -0.057 0.000 2.495 158 V HA 0.600 4.720 4.120 -0.000 0.000 0.298 158 V C -0.091 175.971 176.094 -0.053 0.000 1.031 158 V CA -0.417 61.834 62.300 -0.083 0.000 0.871 158 V CB 1.714 33.300 31.823 -0.395 0.000 0.988 158 V HN 0.821 nan 8.190 nan 0.000 0.432 159 T N 0.824 115.453 114.554 0.125 0.000 2.907 159 T HA 0.809 5.159 4.350 -0.000 0.000 0.292 159 T C -0.315 174.422 174.700 0.062 0.000 1.043 159 T CA -0.543 61.634 62.100 0.129 0.000 1.003 159 T CB 1.997 71.071 68.868 0.344 0.000 1.084 159 T HN 0.843 nan 8.240 nan 0.000 0.483 160 S N 0.804 116.474 115.700 -0.049 0.000 2.566 160 S HA 0.841 5.311 4.470 -0.000 0.000 0.298 160 S C -0.476 173.964 174.600 -0.266 0.000 1.083 160 S CA -0.740 57.398 58.200 -0.104 0.000 0.978 160 S CB 1.727 64.903 63.200 -0.040 0.000 1.073 160 S HN 1.185 nan 8.310 nan 0.000 0.491 161 S N 0.090 115.576 115.700 -0.357 0.000 2.618 161 S HA 0.673 5.143 4.470 -0.000 0.000 0.277 161 S C 0.838 175.137 174.600 -0.503 0.000 1.138 161 S CA -0.216 57.669 58.200 -0.524 0.000 0.844 161 S CB 1.014 63.667 63.200 -0.911 0.000 1.127 161 S HN 1.278 nan 8.310 nan 0.000 0.474 162 G N 0.861 109.096 108.800 -0.942 0.000 2.848 162 G HA2 0.009 3.969 3.960 -0.000 0.000 0.208 162 G HA3 0.009 3.969 3.960 -0.000 0.000 0.208 162 G C 0.579 175.202 174.900 -0.462 0.000 1.152 162 G CA 0.685 45.151 45.100 -1.057 0.000 0.789 162 G HN 0.861 nan 8.290 nan 0.000 0.531 163 D N 0.107 120.328 120.400 -0.298 0.000 2.352 163 D HA -0.058 4.582 4.640 -0.000 0.000 0.232 163 D C 1.466 177.739 176.300 -0.044 0.000 1.055 163 D CA 0.974 54.910 54.000 -0.105 0.000 0.891 163 D CB -0.896 39.906 40.800 0.002 0.000 0.897 163 D HN 0.376 nan 8.370 nan 0.000 0.529 164 T N -4.438 110.076 114.554 -0.067 0.000 5.383 164 T HA -0.234 4.116 4.350 -0.000 0.000 0.279 164 T C 0.220 174.975 174.700 0.092 0.000 1.930 164 T CA 1.254 63.366 62.100 0.021 0.000 3.248 164 T CB -3.063 65.833 68.868 0.047 0.000 1.367 164 T HN 0.770 nan 8.240 nan 0.000 1.030 165 T N -2.357 112.237 114.554 0.067 0.000 2.865 165 T HA 0.776 5.126 4.350 -0.000 0.000 0.294 165 T C 0.079 174.843 174.700 0.106 0.000 1.119 165 T CA -0.399 61.759 62.100 0.096 0.000 1.007 165 T CB 2.100 71.018 68.868 0.084 0.000 1.225 165 T HN 0.560 nan 8.240 nan 0.000 0.515 166 C N 0.596 119.941 119.300 0.074 0.000 2.822 166 C HA 1.066 5.526 4.460 -0.000 0.000 0.341 166 C C -0.018 175.095 174.990 0.206 0.000 1.301 166 C CA -0.159 58.920 59.018 0.102 0.000 1.706 166 C CB 1.249 28.929 27.740 -0.101 0.000 2.178 166 C HN 1.361 nan 8.230 nan 0.000 0.481 167 A N 0.859 123.781 122.820 0.170 0.000 2.565 167 A HA 0.620 4.940 4.320 -0.000 0.000 0.298 167 A C -1.679 175.798 177.584 -0.179 0.000 1.062 167 A CA -0.316 51.680 52.037 -0.069 0.000 0.723 167 A CB 0.811 19.499 19.000 -0.519 0.000 1.282 167 A HN 0.928 nan 8.150 nan 0.000 0.400 168 L N 1.775 122.925 121.223 -0.121 0.000 2.275 168 L HA 0.879 5.219 4.340 -0.000 0.000 0.288 168 L C -1.198 175.505 176.870 -0.278 0.000 1.046 168 L CA -0.426 54.365 54.840 -0.082 0.000 0.805 168 L CB 0.199 42.333 42.059 0.126 0.000 1.193 168 L HN 0.647 nan 8.230 nan 0.000 0.426 169 W N 3.028 124.307 121.300 -0.035 0.000 2.578 169 W HA 0.432 5.091 4.660 -0.000 0.000 0.346 169 W C -0.403 176.095 176.519 -0.035 0.000 1.075 169 W CA -0.398 56.918 57.345 -0.049 0.000 1.233 169 W CB 1.006 30.422 29.460 -0.072 0.000 1.358 169 W HN 0.500 nan 8.180 nan 0.000 0.574 170 D N 2.182 122.708 120.400 0.212 0.000 2.454 170 D HA 0.247 4.887 4.640 -0.000 0.000 0.225 170 D C 0.738 177.112 176.300 0.124 0.000 1.081 170 D CA -0.195 53.880 54.000 0.125 0.000 0.864 170 D CB 0.626 41.468 40.800 0.069 0.000 1.040 170 D HN 0.388 nan 8.370 nan 0.000 0.517 171 I N 2.288 122.910 120.570 0.085 0.000 2.361 171 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 171 I C 2.010 178.130 176.117 0.004 0.000 1.133 171 I CA 0.709 62.025 61.300 0.027 0.000 1.413 171 I CB 0.030 38.019 38.000 -0.018 0.000 1.073 171 I HN 0.445 nan 8.210 nan 0.000 0.424 172 E N 1.516 121.723 120.200 0.012 0.000 2.001 172 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 172 E C 2.139 178.749 176.600 0.016 0.000 1.002 172 E CA 2.795 59.199 56.400 0.008 0.000 0.819 172 E CB -0.365 29.343 29.700 0.013 0.000 0.769 172 E HN 0.478 nan 8.360 nan 0.000 0.454 173 T N -2.943 111.628 114.554 0.029 0.000 2.962 173 T HA 0.066 4.416 4.350 -0.000 0.000 0.270 173 T C 1.561 176.290 174.700 0.048 0.000 1.088 173 T CA 0.877 62.996 62.100 0.032 0.000 1.127 173 T CB -0.642 68.244 68.868 0.031 0.000 0.883 173 T HN 0.560 nan 8.240 nan 0.000 0.493 174 G N 1.309 110.154 108.800 0.075 0.000 2.198 174 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.257 174 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.257 174 G C -0.218 174.818 174.900 0.226 0.000 1.042 174 G CA 0.073 45.241 45.100 0.113 0.000 0.791 174 G HN 0.651 nan 8.290 nan 0.000 0.502 175 Q N -0.958 118.967 119.800 0.208 0.000 2.333 175 Q HA 0.520 4.860 4.340 -0.000 0.000 0.266 175 Q C 0.157 176.178 176.000 0.036 0.000 1.053 175 Q CA -0.665 55.219 55.803 0.136 0.000 0.890 175 Q CB 0.822 29.577 28.738 0.028 0.000 1.337 175 Q HN 0.534 nan 8.270 nan 0.000 0.474 176 Q N 0.472 120.128 119.800 -0.239 0.000 2.390 176 Q HA 0.247 4.587 4.340 -0.000 0.000 0.249 176 Q C 0.497 176.320 176.000 -0.296 0.000 0.996 176 Q CA -0.064 55.436 55.803 -0.505 0.000 0.899 176 Q CB 0.959 29.259 28.738 -0.730 0.000 1.216 176 Q HN 0.583 nan 8.270 nan 0.000 0.465 177 T N 0.814 115.234 114.554 -0.223 0.000 2.674 177 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 177 T C 0.567 175.143 174.700 -0.208 0.000 1.039 177 T CA 1.221 63.230 62.100 -0.151 0.000 1.150 177 T CB 0.189 69.010 68.868 -0.077 0.000 0.864 177 T HN 0.476 nan 8.240 nan 0.000 0.427 178 T N 1.374 115.757 114.554 -0.284 0.000 2.900 178 T HA 0.560 4.910 4.350 -0.000 0.000 0.295 178 T C -0.769 173.560 174.700 -0.619 0.000 1.044 178 T CA -0.745 61.097 62.100 -0.429 0.000 0.995 178 T CB 2.264 70.876 68.868 -0.427 0.000 1.072 178 T HN 0.017 nan 8.240 nan 0.000 0.473 179 T N 1.731 115.850 114.554 -0.726 0.000 2.887 179 T HA 0.637 4.987 4.350 -0.000 0.000 0.288 179 T C -1.107 173.084 174.700 -0.848 0.000 1.021 179 T CA -0.575 61.142 62.100 -0.639 0.000 1.000 179 T CB 0.793 69.436 68.868 -0.376 0.000 1.034 179 T HN 0.439 nan 8.240 nan 0.000 0.467 180 F N 1.688 121.443 119.950 -0.326 0.000 2.453 180 F HA 0.322 4.849 4.527 -0.000 0.000 0.358 180 F C 0.836 176.359 175.800 -0.462 0.000 1.129 180 F CA -0.855 56.787 58.000 -0.598 0.000 1.200 180 F CB 0.570 38.849 39.000 -1.202 0.000 1.431 180 F HN 0.395 nan 8.300 nan 0.000 0.503 181 T N 0.322 114.857 114.554 -0.031 0.000 2.910 181 T HA 0.583 4.933 4.350 -0.000 0.000 0.293 181 T C 0.960 175.841 174.700 0.303 0.000 1.015 181 T CA 0.289 62.445 62.100 0.093 0.000 1.094 181 T CB 1.614 70.510 68.868 0.047 0.000 0.968 181 T HN 0.812 nan 8.240 nan 0.000 0.521 182 G N 0.920 109.888 108.800 0.280 0.000 3.859 182 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.198 182 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.198 182 G C -0.150 174.832 174.900 0.137 0.000 0.972 182 G CA -0.552 44.687 45.100 0.230 0.000 0.882 182 G HN 0.664 nan 8.290 nan 0.000 0.364 183 H N 1.914 121.144 119.070 0.267 0.000 2.848 183 H HA 0.367 4.923 4.556 -0.000 0.000 0.341 183 H C 1.488 176.875 175.328 0.099 0.000 1.060 183 H CA 1.292 57.439 56.048 0.164 0.000 1.444 183 H CB 1.604 31.473 29.762 0.178 0.000 1.446 183 H HN 0.333 nan 8.280 nan 0.000 0.583 184 T N 0.087 114.771 114.554 0.216 0.000 3.105 184 T HA 0.332 4.682 4.350 -0.000 0.000 0.253 184 T C 0.934 175.686 174.700 0.086 0.000 1.047 184 T CA 0.027 62.199 62.100 0.119 0.000 0.944 184 T CB 0.343 69.263 68.868 0.087 0.000 1.016 184 T HN 0.588 nan 8.240 nan 0.000 0.544 185 G N 0.180 109.032 108.800 0.086 0.000 2.866 185 G HA2 0.549 4.509 3.960 -0.000 0.000 0.289 185 G HA3 0.549 4.509 3.960 -0.000 0.000 0.289 185 G C -1.962 172.937 174.900 -0.003 0.000 1.396 185 G CA -0.963 44.156 45.100 0.032 0.000 0.848 185 G HN 0.126 nan 8.290 nan 0.000 0.515 186 D N 0.436 120.824 120.400 -0.020 0.000 2.450 186 D HA 0.304 4.944 4.640 -0.000 0.000 0.247 186 D C 0.745 176.996 176.300 -0.081 0.000 1.162 186 D CA 0.134 54.101 54.000 -0.055 0.000 0.879 186 D CB 1.378 42.190 40.800 0.020 0.000 1.163 186 D HN 0.161 nan 8.370 nan 0.000 0.472 187 V N 3.456 123.308 119.914 -0.104 0.000 2.686 187 V HA 0.066 4.186 4.120 -0.000 0.000 0.295 187 V C 1.097 177.168 176.094 -0.038 0.000 1.055 187 V CA -0.071 62.170 62.300 -0.098 0.000 1.050 187 V CB 1.288 33.099 31.823 -0.020 0.000 0.984 187 V HN 0.570 nan 8.190 nan 0.000 0.482 188 M N 1.583 121.172 119.600 -0.019 0.000 2.627 188 M HA 0.251 4.731 4.480 -0.000 0.000 0.236 188 M C 0.622 176.940 176.300 0.030 0.000 1.483 188 M CA 0.637 55.956 55.300 0.031 0.000 1.139 188 M CB 0.738 33.345 32.600 0.011 0.000 1.399 188 M HN 0.684 nan 8.290 nan 0.000 0.549 189 S N 0.356 116.069 115.700 0.022 0.000 2.618 189 S HA 0.834 5.304 4.470 -0.000 0.000 0.277 189 S C -1.655 172.985 174.600 0.066 0.000 1.138 189 S CA -0.704 57.518 58.200 0.037 0.000 0.844 189 S CB 1.700 64.921 63.200 0.035 0.000 1.127 189 S HN 0.200 nan 8.310 nan 0.000 0.474 190 L N 0.010 121.278 121.223 0.075 0.000 2.403 190 L HA 0.995 5.335 4.340 -0.000 0.000 0.253 190 L C -0.673 176.279 176.870 0.138 0.000 1.045 190 L CA -0.595 54.328 54.840 0.138 0.000 0.845 190 L CB 1.544 43.681 42.059 0.130 0.000 1.447 190 L HN 0.491 nan 8.230 nan 0.000 0.411 191 S N 0.437 116.271 115.700 0.224 0.000 2.572 191 S HA 0.715 5.185 4.470 -0.000 0.000 0.274 191 S C -0.991 173.882 174.600 0.454 0.000 1.150 191 S CA -0.586 57.785 58.200 0.285 0.000 0.944 191 S CB 0.862 64.224 63.200 0.271 0.000 1.071 191 S HN 0.746 nan 8.310 nan 0.000 0.479 192 L N 3.632 125.066 121.223 0.352 0.000 2.397 192 L HA 0.545 4.885 4.340 -0.000 0.000 0.271 192 L C 0.942 177.944 176.870 0.219 0.000 1.148 192 L CA -0.574 54.449 54.840 0.304 0.000 0.825 192 L CB 0.893 43.053 42.059 0.168 0.000 1.117 192 L HN 0.814 nan 8.230 nan 0.000 0.456 193 A N 4.866 127.636 122.820 -0.083 0.000 2.407 193 A HA 0.326 4.646 4.320 -0.000 0.000 0.248 193 A C -1.418 176.020 177.584 -0.242 0.000 1.082 193 A CA -1.151 50.477 52.037 -0.683 0.000 0.785 193 A CB -0.038 18.541 19.000 -0.702 0.000 1.020 193 A HN 0.637 nan 8.150 nan 0.000 0.489 194 P HA -0.199 nan 4.420 nan 0.000 0.216 194 P C 0.632 177.906 177.300 -0.044 0.000 1.150 194 P CA 1.723 64.779 63.100 -0.074 0.000 0.837 194 P CB -0.058 31.605 31.700 -0.062 0.000 0.786 195 D N -0.996 119.363 120.400 -0.069 0.000 2.317 195 D HA -0.119 4.521 4.640 -0.000 0.000 0.211 195 D C 1.044 177.348 176.300 0.006 0.000 0.966 195 D CA 1.974 55.961 54.000 -0.022 0.000 0.876 195 D CB -1.010 39.777 40.800 -0.021 0.000 0.927 195 D HN 0.313 nan 8.370 nan 0.000 0.519 196 T N -2.058 112.496 114.554 0.000 0.000 9.545 196 T HA -0.342 4.008 4.350 -0.000 0.000 0.344 196 T C 1.480 176.239 174.700 0.097 0.000 1.908 196 T CA 1.351 63.485 62.100 0.057 0.000 3.011 196 T CB -2.006 66.905 68.868 0.071 0.000 2.298 196 T HN 0.391 nan 8.240 nan 0.000 0.992 197 R N 1.147 121.693 120.500 0.077 0.000 2.159 197 R HA 0.291 4.631 4.340 -0.000 0.000 0.237 197 R C 1.262 177.651 176.300 0.149 0.000 1.131 197 R CA 1.367 57.531 56.100 0.106 0.000 0.982 197 R CB -0.270 30.076 30.300 0.077 0.000 0.868 197 R HN 0.496 nan 8.270 nan 0.000 0.453 198 L N -0.052 121.252 121.223 0.135 0.000 2.304 198 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 198 L C -0.683 176.379 176.870 0.321 0.000 1.010 198 L CA -1.308 53.643 54.840 0.185 0.000 0.813 198 L CB 1.554 43.705 42.059 0.154 0.000 1.315 198 L HN -0.074 nan 8.230 nan 0.000 0.445 199 F N -0.179 119.905 119.950 0.223 0.000 2.672 199 F HA 0.662 5.189 4.527 -0.000 0.000 0.311 199 F C -1.122 174.832 175.800 0.257 0.000 1.113 199 F CA -1.153 57.020 58.000 0.288 0.000 0.996 199 F CB 0.563 39.631 39.000 0.114 0.000 1.286 199 F HN 0.191 nan 8.300 nan 0.000 0.441 200 V N 0.824 120.846 119.914 0.179 0.000 2.973 200 V HA 0.959 5.079 4.120 -0.000 0.000 0.314 200 V C -0.310 175.825 176.094 0.068 0.000 1.066 200 V CA -0.107 62.051 62.300 -0.237 0.000 1.021 200 V CB 1.062 32.358 31.823 -0.880 0.000 1.076 200 V HN 1.375 nan 8.190 nan 0.000 0.462 201 S N 0.791 116.523 115.700 0.054 0.000 2.564 201 S HA 0.929 5.399 4.470 -0.000 0.000 0.274 201 S C -0.286 174.404 174.600 0.150 0.000 1.124 201 S CA -0.147 58.208 58.200 0.258 0.000 0.869 201 S CB 1.545 65.103 63.200 0.597 0.000 1.105 201 S HN 1.792 nan 8.310 nan 0.000 0.472 202 G N -0.302 108.542 108.800 0.073 0.000 2.524 202 G HA2 0.864 4.824 3.960 -0.000 0.000 0.310 202 G HA3 0.864 4.824 3.960 -0.000 0.000 0.310 202 G C -0.814 173.988 174.900 -0.163 0.000 1.279 202 G CA -0.538 44.543 45.100 -0.032 0.000 0.974 202 G HN 1.292 nan 8.290 nan 0.000 0.484 203 A N -0.219 122.448 122.820 -0.255 0.000 2.552 203 A HA 0.580 4.900 4.320 -0.000 0.000 0.288 203 A C 0.440 177.937 177.584 -0.144 0.000 1.193 203 A CA -0.350 51.506 52.037 -0.303 0.000 0.713 203 A CB 0.787 19.365 19.000 -0.704 0.000 1.305 203 A HN 0.980 nan 8.150 nan 0.000 0.424 204 C N 0.839 120.083 119.300 -0.093 0.000 2.573 204 C HA 0.095 4.555 4.460 -0.000 0.000 0.273 204 C C 1.256 176.240 174.990 -0.010 0.000 1.346 204 C CA 0.749 59.749 59.018 -0.031 0.000 1.702 204 C CB -1.717 26.024 27.740 0.002 0.000 1.751 204 C HN 0.829 nan 8.230 nan 0.000 0.583 205 D N 0.346 120.736 120.400 -0.016 0.000 2.340 205 D HA 0.199 4.839 4.640 -0.000 0.000 0.220 205 D C 1.233 177.561 176.300 0.047 0.000 1.039 205 D CA 0.798 54.817 54.000 0.032 0.000 0.866 205 D CB -0.330 40.514 40.800 0.073 0.000 0.913 205 D HN 0.288 nan 8.370 nan 0.000 0.523 206 A N -0.363 122.475 122.820 0.029 0.000 2.905 206 A HA -0.121 4.199 4.320 -0.000 0.000 0.260 206 A C 0.582 178.232 177.584 0.110 0.000 1.398 206 A CA 0.903 52.981 52.037 0.067 0.000 0.840 206 A CB -2.423 16.638 19.000 0.101 0.000 1.059 206 A HN 0.903 nan 8.150 nan 0.000 0.647 207 S N -1.443 114.310 115.700 0.089 0.000 2.570 207 S HA 0.939 5.409 4.470 -0.000 0.000 0.286 207 S C -0.348 174.350 174.600 0.163 0.000 1.099 207 S CA 0.217 58.495 58.200 0.130 0.000 0.913 207 S CB 2.077 65.363 63.200 0.144 0.000 1.085 207 S HN 2.080 nan 8.310 nan 0.000 0.480 208 A N 2.021 124.924 122.820 0.138 0.000 2.356 208 A HA 0.868 5.188 4.320 -0.000 0.000 0.323 208 A C -0.700 176.937 177.584 0.090 0.000 1.119 208 A CA -0.903 51.205 52.037 0.117 0.000 0.790 208 A CB 1.196 20.189 19.000 -0.011 0.000 1.273 208 A HN 0.828 nan 8.150 nan 0.000 0.452 209 K N 0.800 121.167 120.400 -0.055 0.000 2.443 209 K HA 0.453 4.773 4.320 -0.000 0.000 0.252 209 K C -1.609 174.619 176.600 -0.619 0.000 0.933 209 K CA -0.688 55.348 56.287 -0.419 0.000 0.792 209 K CB 2.372 34.343 32.500 -0.883 0.000 1.185 209 K HN 0.532 nan 8.250 nan 0.000 0.425 210 L N 3.448 124.383 121.223 -0.481 0.000 2.281 210 L HA 0.413 4.753 4.340 -0.000 0.000 0.285 210 L C -1.559 174.953 176.870 -0.595 0.000 1.074 210 L CA 0.098 54.700 54.840 -0.397 0.000 0.817 210 L CB 0.129 42.172 42.059 -0.027 0.000 1.168 210 L HN 0.490 nan 8.230 nan 0.000 0.434 211 W N 3.429 124.432 121.300 -0.494 0.000 2.570 211 W HA 0.364 5.024 4.660 -0.000 0.000 0.337 211 W C -0.199 176.203 176.519 -0.195 0.000 1.067 211 W CA -0.587 56.500 57.345 -0.431 0.000 1.229 211 W CB 0.948 29.859 29.460 -0.915 0.000 1.355 211 W HN 0.420 nan 8.180 nan 0.000 0.555 212 D N 1.743 122.298 120.400 0.257 0.000 2.494 212 D HA 0.141 4.781 4.640 -0.000 0.000 0.217 212 D C 1.131 177.643 176.300 0.355 0.000 1.153 212 D CA 0.011 54.150 54.000 0.231 0.000 0.954 212 D CB 0.959 41.858 40.800 0.165 0.000 1.034 212 D HN 0.142 nan 8.370 nan 0.000 0.518 213 V N 4.208 124.346 119.914 0.373 0.000 2.250 213 V HA -0.349 3.771 4.120 -0.000 0.000 0.253 213 V C 2.414 178.742 176.094 0.389 0.000 1.065 213 V CA 1.931 64.524 62.300 0.489 0.000 1.039 213 V CB -0.341 31.702 31.823 0.366 0.000 0.647 213 V HN 0.568 nan 8.190 nan 0.000 0.446 214 R N -0.407 120.236 120.500 0.238 0.000 2.075 214 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 214 R C 2.245 178.612 176.300 0.111 0.000 1.114 214 R CA 1.212 57.402 56.100 0.149 0.000 0.972 214 R CB -0.330 30.036 30.300 0.109 0.000 0.869 214 R HN 0.547 nan 8.270 nan 0.000 0.437 215 E N -0.163 120.112 120.200 0.124 0.000 2.158 215 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 215 E C 1.089 177.728 176.600 0.064 0.000 0.982 215 E CA 0.923 57.372 56.400 0.082 0.000 0.823 215 E CB -0.031 29.718 29.700 0.083 0.000 0.766 215 E HN 0.495 nan 8.360 nan 0.000 0.468 216 G N 2.103 110.988 108.800 0.142 0.000 2.303 216 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 216 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 216 G C 0.129 175.092 174.900 0.105 0.000 1.106 216 G CA 0.602 45.705 45.100 0.006 0.000 0.900 216 G HN 0.242 nan 8.290 nan 0.000 0.495 217 M N -1.971 117.832 119.600 0.338 0.000 2.682 217 M HA 0.628 5.107 4.480 -0.000 0.000 0.272 217 M C -0.280 176.213 176.300 0.322 0.000 1.232 217 M CA -1.155 54.345 55.300 0.333 0.000 0.849 217 M CB 1.496 34.176 32.600 0.134 0.000 1.695 217 M HN 0.484 nan 8.290 nan 0.000 0.481 218 C N 2.008 121.345 119.300 0.061 0.000 2.373 218 C HA 0.451 4.911 4.460 -0.000 0.000 0.354 218 C C 1.457 176.278 174.990 -0.283 0.000 1.249 218 C CA -0.242 58.505 59.018 -0.451 0.000 1.784 218 C CB 0.100 27.326 27.740 -0.857 0.000 2.408 218 C HN 1.020 nan 8.230 nan 0.000 0.542 219 R N 2.164 122.509 120.500 -0.259 0.000 2.066 219 R HA 0.100 4.440 4.340 -0.000 0.000 0.224 219 R C 0.431 176.600 176.300 -0.219 0.000 1.122 219 R CA 0.885 56.888 56.100 -0.163 0.000 0.974 219 R CB 0.105 30.358 30.300 -0.078 0.000 0.871 219 R HN 0.723 nan 8.270 nan 0.000 0.435 220 Q N -0.559 119.065 119.800 -0.294 0.000 2.421 220 Q HA 0.334 4.674 4.340 -0.000 0.000 0.280 220 Q C -1.513 174.167 176.000 -0.533 0.000 1.085 220 Q CA -0.496 55.053 55.803 -0.422 0.000 0.807 220 Q CB 3.159 31.643 28.738 -0.423 0.000 1.405 220 Q HN -0.072 nan 8.270 nan 0.000 0.419 221 T N 1.438 115.599 114.554 -0.655 0.000 2.881 221 T HA 0.556 4.906 4.350 -0.000 0.000 0.291 221 T C -1.243 173.123 174.700 -0.557 0.000 0.990 221 T CA -0.487 61.335 62.100 -0.465 0.000 0.976 221 T CB 0.347 69.035 68.868 -0.299 0.000 0.970 221 T HN 0.274 nan 8.240 nan 0.000 0.438 222 F N 2.890 122.725 119.950 -0.192 0.000 2.366 222 F HA 0.413 4.940 4.527 -0.000 0.000 0.366 222 F C 1.319 176.978 175.800 -0.235 0.000 1.096 222 F CA -0.965 56.866 58.000 -0.282 0.000 1.060 222 F CB 0.776 39.362 39.000 -0.690 0.000 1.282 222 F HN 0.532 nan 8.300 nan 0.000 0.450 223 T N -1.572 113.020 114.554 0.063 0.000 2.852 223 T HA 0.804 5.154 4.350 -0.000 0.000 0.281 223 T C 0.974 175.809 174.700 0.226 0.000 0.993 223 T CA 0.001 62.175 62.100 0.123 0.000 0.933 223 T CB 1.667 70.582 68.868 0.078 0.000 1.187 223 T HN 0.795 nan 8.240 nan 0.000 0.559 224 G N -1.062 107.853 108.800 0.192 0.000 3.134 224 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.195 224 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.195 224 G C 0.080 175.026 174.900 0.077 0.000 1.054 224 G CA -0.499 44.687 45.100 0.142 0.000 0.828 224 G HN 0.898 nan 8.290 nan 0.000 0.462 225 H N 1.467 120.640 119.070 0.172 0.000 2.790 225 H HA 0.302 4.858 4.556 -0.000 0.000 0.358 225 H C 0.691 176.066 175.328 0.079 0.000 1.103 225 H CA 0.812 56.932 56.048 0.120 0.000 1.426 225 H CB 1.043 30.884 29.762 0.133 0.000 1.424 225 H HN 0.473 nan 8.280 nan 0.000 0.599 226 E N 0.902 121.221 120.200 0.199 0.000 2.463 226 E HA 0.114 4.464 4.350 -0.000 0.000 0.193 226 E C 0.156 176.820 176.600 0.107 0.000 1.041 226 E CA -0.095 56.377 56.400 0.120 0.000 0.879 226 E CB 0.727 30.476 29.700 0.082 0.000 0.997 226 E HN 0.288 nan 8.360 nan 0.000 0.478 227 S N -0.021 115.754 115.700 0.124 0.000 2.703 227 S HA 0.109 4.579 4.470 -0.000 0.000 0.273 227 S C -1.823 172.791 174.600 0.024 0.000 1.178 227 S CA -0.909 57.331 58.200 0.067 0.000 0.838 227 S CB 0.893 64.127 63.200 0.057 0.000 1.178 227 S HN -0.066 nan 8.310 nan 0.000 0.494 228 D N 2.241 122.640 120.400 -0.002 0.000 2.412 228 D HA 0.210 4.850 4.640 -0.000 0.000 0.257 228 D C -0.063 176.183 176.300 -0.090 0.000 1.217 228 D CA 0.516 54.497 54.000 -0.031 0.000 0.897 228 D CB -0.091 40.700 40.800 -0.014 0.000 1.132 228 D HN 0.440 nan 8.370 nan 0.000 0.493 229 I N 3.247 123.740 120.570 -0.128 0.000 2.494 229 I HA -0.074 4.096 4.170 -0.000 0.000 0.289 229 I C 1.489 177.544 176.117 -0.104 0.000 1.106 229 I CA -0.064 61.125 61.300 -0.185 0.000 1.369 229 I CB 0.285 38.190 38.000 -0.160 0.000 1.410 229 I HN 0.185 nan 8.210 nan 0.000 0.523 230 N N 5.136 123.778 118.700 -0.096 0.000 2.415 230 N HA 0.204 4.944 4.740 -0.000 0.000 0.174 230 N C 0.219 175.711 175.510 -0.029 0.000 1.048 230 N CA 0.273 53.291 53.050 -0.052 0.000 0.895 230 N CB 0.842 39.296 38.487 -0.055 0.000 1.036 230 N HN 0.681 nan 8.380 nan 0.000 0.449 231 A N 0.161 122.962 122.820 -0.032 0.000 2.609 231 A HA 0.750 5.070 4.320 -0.000 0.000 0.291 231 A C -1.559 176.040 177.584 0.026 0.000 1.096 231 A CA -0.502 51.537 52.037 0.003 0.000 0.684 231 A CB 1.633 20.634 19.000 0.002 0.000 1.282 231 A HN 0.042 nan 8.150 nan 0.000 0.412 232 I N -0.584 120.019 120.570 0.056 0.000 2.918 232 I HA 0.638 4.808 4.170 -0.000 0.000 0.301 232 I C -1.720 174.468 176.117 0.119 0.000 1.312 232 I CA -0.404 60.949 61.300 0.088 0.000 1.007 232 I CB 2.115 40.131 38.000 0.026 0.000 1.281 232 I HN 0.999 nan 8.210 nan 0.000 0.440 233 C N 6.005 125.413 119.300 0.180 0.000 2.931 233 C HA 0.522 4.982 4.460 -0.000 0.000 0.370 233 C C -1.040 174.187 174.990 0.395 0.000 1.071 233 C CA -0.616 58.562 59.018 0.265 0.000 1.266 233 C CB 0.953 28.838 27.740 0.241 0.000 1.691 233 C HN 0.626 nan 8.230 nan 0.000 0.511 234 F N 3.696 123.867 119.950 0.370 0.000 2.429 234 F HA 0.422 4.949 4.527 -0.000 0.000 0.348 234 F C 0.259 176.248 175.800 0.315 0.000 1.109 234 F CA 0.112 58.327 58.000 0.360 0.000 1.232 234 F CB 0.582 39.723 39.000 0.236 0.000 1.157 234 F HN 0.619 nan 8.300 nan 0.000 0.564 235 F N 6.433 126.559 119.950 0.293 0.000 2.443 235 F HA 0.239 4.766 4.527 -0.000 0.000 0.353 235 F C -1.363 174.408 175.800 -0.048 0.000 1.101 235 F CA -1.876 55.965 58.000 -0.263 0.000 1.226 235 F CB 0.815 39.616 39.000 -0.331 0.000 1.140 235 F HN 0.371 nan 8.300 nan 0.000 0.557 236 P HA -0.285 nan 4.420 nan 0.000 0.218 236 P C 0.773 178.084 177.300 0.018 0.000 1.150 236 P CA 1.822 64.817 63.100 -0.176 0.000 0.841 236 P CB -0.092 31.406 31.700 -0.337 0.000 0.784 237 N N -1.569 117.249 118.700 0.197 0.000 2.422 237 N HA 0.026 4.766 4.740 -0.000 0.000 0.181 237 N C 1.255 176.844 175.510 0.130 0.000 1.080 237 N CA 1.144 54.294 53.050 0.166 0.000 0.893 237 N CB -0.943 37.664 38.487 0.200 0.000 0.973 237 N HN 0.190 nan 8.380 nan 0.000 0.456 238 G N 0.230 109.148 108.800 0.197 0.000 2.143 238 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.249 238 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.249 238 G C 0.230 175.296 174.900 0.278 0.000 0.981 238 G CA 0.323 45.490 45.100 0.111 0.000 0.665 238 G HN 0.585 nan 8.290 nan 0.000 0.528 239 N N 0.217 119.071 118.700 0.257 0.000 2.203 239 N HA 0.527 5.266 4.740 -0.000 0.000 0.207 239 N C 0.464 176.079 175.510 0.174 0.000 1.130 239 N CA 0.431 53.598 53.050 0.195 0.000 0.861 239 N CB 0.608 39.145 38.487 0.083 0.000 1.005 239 N HN 0.794 nan 8.380 nan 0.000 0.507 240 A N 0.901 123.870 122.820 0.248 0.000 2.601 240 A HA 0.667 4.987 4.320 -0.000 0.000 0.291 240 A C -1.806 175.936 177.584 0.264 0.000 1.075 240 A CA -0.710 51.389 52.037 0.103 0.000 0.671 240 A CB 0.878 19.804 19.000 -0.122 0.000 1.277 240 A HN 0.181 nan 8.150 nan 0.000 0.417 241 F N -1.466 118.504 119.950 0.033 0.000 2.662 241 F HA 0.934 5.461 4.527 -0.000 0.000 0.312 241 F C -0.216 175.703 175.800 0.199 0.000 1.113 241 F CA -0.747 57.279 58.000 0.043 0.000 0.951 241 F CB 1.295 40.049 39.000 -0.409 0.000 1.344 241 F HN 1.098 nan 8.300 nan 0.000 0.462 242 A N 0.844 123.928 122.820 0.439 0.000 2.356 242 A HA 0.899 5.219 4.320 -0.000 0.000 0.323 242 A C -0.523 177.267 177.584 0.343 0.000 1.119 242 A CA -0.194 52.007 52.037 0.273 0.000 0.790 242 A CB 1.258 20.309 19.000 0.085 0.000 1.273 242 A HN 1.277 nan 8.150 nan 0.000 0.452 243 T N -1.585 113.154 114.554 0.309 0.000 2.901 243 T HA 0.811 5.161 4.350 -0.000 0.000 0.293 243 T C -0.109 174.673 174.700 0.137 0.000 1.084 243 T CA -0.172 62.088 62.100 0.267 0.000 1.008 243 T CB 1.816 70.929 68.868 0.407 0.000 1.170 243 T HN 1.588 nan 8.240 nan 0.000 0.509 244 G N -0.241 108.562 108.800 0.005 0.000 2.591 244 G HA2 0.635 4.595 3.960 -0.000 0.000 0.306 244 G HA3 0.635 4.595 3.960 -0.000 0.000 0.306 244 G C -1.098 173.704 174.900 -0.164 0.000 1.334 244 G CA -0.638 44.422 45.100 -0.066 0.000 0.981 244 G HN 0.943 nan 8.290 nan 0.000 0.491 245 S N -0.406 115.207 115.700 -0.146 0.000 2.685 245 S HA 0.429 4.899 4.470 -0.000 0.000 0.282 245 S C -0.159 174.409 174.600 -0.053 0.000 1.159 245 S CA -0.600 57.499 58.200 -0.169 0.000 0.833 245 S CB 1.890 64.890 63.200 -0.333 0.000 1.151 245 S HN 0.398 nan 8.310 nan 0.000 0.485 246 D N 1.086 121.470 120.400 -0.027 0.000 2.347 246 D HA -0.022 4.618 4.640 -0.000 0.000 0.215 246 D C 0.954 177.281 176.300 0.046 0.000 0.976 246 D CA 0.914 54.918 54.000 0.007 0.000 0.884 246 D CB -0.123 40.682 40.800 0.009 0.000 0.915 246 D HN 0.723 nan 8.370 nan 0.000 0.526 247 D N 0.484 120.930 120.400 0.077 0.000 2.310 247 D HA -0.023 4.617 4.640 -0.000 0.000 0.212 247 D C 1.068 177.431 176.300 0.105 0.000 0.965 247 D CA 1.075 55.135 54.000 0.101 0.000 0.879 247 D CB -0.173 40.714 40.800 0.145 0.000 0.921 247 D HN 0.071 nan 8.370 nan 0.000 0.510 248 A N -1.235 121.654 122.820 0.116 0.000 3.845 248 A HA -0.033 4.287 4.320 -0.000 0.000 0.201 248 A C 0.595 178.293 177.584 0.191 0.000 1.302 248 A CA 0.702 52.836 52.037 0.161 0.000 1.172 248 A CB -2.567 16.528 19.000 0.158 0.000 1.055 248 A HN 0.853 nan 8.150 nan 0.000 0.774 249 T N -2.298 112.351 114.554 0.158 0.000 2.893 249 T HA 0.668 5.018 4.350 -0.000 0.000 0.293 249 T C -0.072 174.720 174.700 0.155 0.000 1.027 249 T CA -0.172 62.001 62.100 0.121 0.000 0.988 249 T CB 1.885 70.780 68.868 0.046 0.000 1.043 249 T HN 0.998 nan 8.240 nan 0.000 0.461 250 C N 2.262 121.600 119.300 0.064 0.000 2.351 250 C HA 0.828 5.288 4.460 -0.000 0.000 0.359 250 C C 0.422 175.480 174.990 0.113 0.000 1.193 250 C CA -0.848 58.228 59.018 0.097 0.000 2.270 250 C CB 0.445 28.135 27.740 -0.083 0.000 2.369 250 C HN 0.927 nan 8.230 nan 0.000 0.553 251 R N 0.987 121.552 120.500 0.108 0.000 2.604 251 R HA 0.565 4.905 4.340 -0.000 0.000 0.281 251 R C -1.668 174.493 176.300 -0.231 0.000 1.020 251 R CA -0.788 55.192 56.100 -0.199 0.000 0.899 251 R CB 1.668 31.680 30.300 -0.481 0.000 1.205 251 R HN 0.453 nan 8.270 nan 0.000 0.450 252 L N 3.546 124.569 121.223 -0.333 0.000 2.275 252 L HA 0.522 4.862 4.340 -0.000 0.000 0.288 252 L C -1.473 175.000 176.870 -0.662 0.000 1.046 252 L CA -0.228 54.448 54.840 -0.273 0.000 0.805 252 L CB 0.555 42.614 42.059 -0.001 0.000 1.193 252 L HN 0.467 nan 8.230 nan 0.000 0.426 253 F N 3.540 123.118 119.950 -0.620 0.000 2.482 253 F HA 0.408 4.934 4.527 -0.000 0.000 0.331 253 F C 0.287 175.696 175.800 -0.651 0.000 1.115 253 F CA -0.590 56.952 58.000 -0.762 0.000 0.955 253 F CB 1.654 39.794 39.000 -1.434 0.000 1.136 253 F HN 0.438 nan 8.300 nan 0.000 0.452 254 D N 3.468 123.783 120.400 -0.141 0.000 2.192 254 D HA 0.315 4.955 4.640 -0.000 0.000 0.246 254 D C 0.706 177.078 176.300 0.119 0.000 1.042 254 D CA -0.213 53.757 54.000 -0.051 0.000 0.847 254 D CB 1.771 42.544 40.800 -0.046 0.000 1.186 254 D HN 0.504 nan 8.370 nan 0.000 0.461 255 L N 3.071 124.391 121.223 0.161 0.000 2.068 255 L HA -0.000 4.340 4.340 -0.000 0.000 0.204 255 L C 2.530 179.532 176.870 0.220 0.000 1.076 255 L CA 0.510 55.532 54.840 0.303 0.000 0.753 255 L CB -0.183 42.051 42.059 0.292 0.000 0.910 255 L HN 0.297 nan 8.230 nan 0.000 0.439 256 R N 0.329 120.909 120.500 0.134 0.000 2.115 256 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 256 R C 2.333 178.677 176.300 0.072 0.000 1.111 256 R CA 1.216 57.368 56.100 0.087 0.000 0.976 256 R CB -0.377 29.957 30.300 0.057 0.000 0.870 256 R HN 0.325 nan 8.270 nan 0.000 0.445 257 A N 0.990 123.854 122.820 0.074 0.000 2.014 257 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 257 A C 0.665 178.306 177.584 0.095 0.000 1.163 257 A CA 1.019 53.093 52.037 0.061 0.000 0.652 257 A CB -0.045 18.976 19.000 0.035 0.000 0.808 257 A HN 0.391 nan 8.150 nan 0.000 0.449 258 D N -1.446 119.062 120.400 0.179 0.000 2.870 258 D HA -0.165 4.475 4.640 -0.000 0.000 0.228 258 D C 0.171 176.596 176.300 0.209 0.000 1.147 258 D CA 1.507 55.625 54.000 0.197 0.000 0.757 258 D CB -1.404 39.413 40.800 0.028 0.000 1.091 258 D HN 0.881 nan 8.370 nan 0.000 0.429 259 Q N -1.842 118.144 119.800 0.310 0.000 2.685 259 Q HA 0.361 4.701 4.340 -0.000 0.000 0.301 259 Q C -0.826 175.345 176.000 0.285 0.000 0.924 259 Q CA -1.097 54.880 55.803 0.290 0.000 0.755 259 Q CB 0.759 29.567 28.738 0.117 0.000 1.470 259 Q HN 0.145 nan 8.270 nan 0.000 0.434 260 E N 0.647 120.957 120.200 0.183 0.000 2.360 260 E HA 0.107 4.457 4.350 -0.000 0.000 0.269 260 E C -0.295 176.164 176.600 -0.234 0.000 1.022 260 E CA 0.053 56.311 56.400 -0.236 0.000 0.887 260 E CB 0.646 30.162 29.700 -0.306 0.000 0.990 260 E HN 0.632 nan 8.360 nan 0.000 0.426 261 L N 3.402 124.425 121.223 -0.334 0.000 2.349 261 L HA 0.224 4.564 4.340 -0.000 0.000 0.200 261 L C 0.686 177.382 176.870 -0.290 0.000 1.064 261 L CA 0.228 54.922 54.840 -0.244 0.000 0.821 261 L CB 0.311 42.245 42.059 -0.207 0.000 1.027 261 L HN 0.573 nan 8.230 nan 0.000 0.476 262 M N -1.274 118.086 119.600 -0.401 0.000 2.531 262 M HA 0.406 4.886 4.480 -0.000 0.000 0.286 262 M C -1.310 174.603 176.300 -0.645 0.000 1.232 262 M CA -0.054 54.941 55.300 -0.509 0.000 0.877 262 M CB 2.506 34.768 32.600 -0.564 0.000 1.726 262 M HN -0.286 nan 8.290 nan 0.000 0.463 263 T N 2.910 117.050 114.554 -0.690 0.000 2.848 263 T HA 0.616 4.966 4.350 -0.000 0.000 0.285 263 T C -1.789 172.450 174.700 -0.768 0.000 0.995 263 T CA -0.233 61.499 62.100 -0.613 0.000 0.970 263 T CB 0.580 69.228 68.868 -0.366 0.000 0.976 263 T HN 0.416 nan 8.240 nan 0.000 0.441 264 Y N 1.974 121.977 120.300 -0.495 0.000 2.334 264 Y HA 0.556 5.106 4.550 -0.000 0.000 0.336 264 Y C 0.510 175.993 175.900 -0.695 0.000 0.960 264 Y CA -0.869 56.685 58.100 -0.909 0.000 1.164 264 Y CB 1.233 38.748 38.460 -1.575 0.000 1.155 264 Y HN 0.667 nan 8.280 nan 0.000 0.478 265 S N 1.238 116.773 115.700 -0.275 0.000 2.428 265 S HA 0.154 4.624 4.470 -0.000 0.000 0.269 265 S C -1.536 173.228 174.600 0.274 0.000 1.026 265 S CA -0.855 57.399 58.200 0.090 0.000 1.019 265 S CB -0.329 62.893 63.200 0.036 0.000 1.191 265 S HN 0.851 nan 8.310 nan 0.000 0.429 266 H N 1.720 120.982 119.070 0.320 0.000 2.629 266 H HA 0.180 4.736 4.556 -0.000 0.000 0.357 266 H C 0.409 175.802 175.328 0.110 0.000 1.121 266 H CA -0.326 55.842 56.048 0.199 0.000 1.406 266 H CB 0.884 30.752 29.762 0.176 0.000 1.456 266 H HN 0.654 nan 8.280 nan 0.000 0.579 267 D N 2.408 122.724 120.400 -0.139 0.000 2.182 267 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 267 D C 1.239 177.452 176.300 -0.145 0.000 0.986 267 D CA 0.991 54.907 54.000 -0.141 0.000 0.847 267 D CB 0.073 40.769 40.800 -0.172 0.000 0.942 267 D HN 0.555 nan 8.370 nan 0.000 0.467 268 N N -0.013 118.531 118.700 -0.259 0.000 2.309 268 N HA -0.035 4.705 4.740 -0.000 0.000 0.182 268 N C 0.476 175.969 175.510 -0.028 0.000 1.018 268 N CA 0.293 53.266 53.050 -0.128 0.000 0.876 268 N CB 0.086 38.507 38.487 -0.111 0.000 0.972 268 N HN 0.291 nan 8.380 nan 0.000 0.434 269 I N 2.255 122.848 120.570 0.040 0.000 2.347 269 I HA 0.085 4.255 4.170 -0.000 0.000 0.294 269 I C 1.131 177.307 176.117 0.099 0.000 1.090 269 I CA -0.036 61.305 61.300 0.069 0.000 1.314 269 I CB 0.337 38.420 38.000 0.139 0.000 1.423 269 I HN 0.095 nan 8.210 nan 0.000 0.503 270 I N 3.168 123.779 120.570 0.068 0.000 4.187 270 I HA 0.152 4.322 4.170 -0.000 0.000 0.326 270 I C 1.145 177.308 176.117 0.077 0.000 1.302 270 I CA -0.350 60.986 61.300 0.062 0.000 1.196 270 I CB 0.094 38.108 38.000 0.023 0.000 1.095 270 I HN 0.535 nan 8.210 nan 0.000 0.411 271 C N 1.630 120.990 119.300 0.099 0.000 2.411 271 C HA 0.828 5.288 4.460 -0.000 0.000 0.358 271 C C 1.351 176.421 174.990 0.132 0.000 1.349 271 C CA -0.131 58.944 59.018 0.095 0.000 2.326 271 C CB 0.051 27.837 27.740 0.076 0.000 2.166 271 C HN 0.395 nan 8.230 nan 0.000 0.609 272 G N -0.344 108.497 108.800 0.068 0.000 2.580 272 G HA2 0.564 4.524 3.960 -0.000 0.000 0.278 272 G HA3 0.564 4.524 3.960 -0.000 0.000 0.278 272 G C -1.097 173.747 174.900 -0.092 0.000 1.212 272 G CA -0.561 44.544 45.100 0.009 0.000 0.939 272 G HN 0.738 nan 8.290 nan 0.000 0.513 273 I N -0.666 119.785 120.570 -0.199 0.000 2.404 273 I HA 0.326 4.496 4.170 -0.000 0.000 0.293 273 I C 1.206 177.187 176.117 -0.228 0.000 0.992 273 I CA -0.348 60.709 61.300 -0.406 0.000 1.149 273 I CB 2.414 40.163 38.000 -0.419 0.000 1.315 273 I HN 0.593 nan 8.210 nan 0.000 0.446 274 T N -0.047 114.382 114.554 -0.209 0.000 3.044 274 T HA 0.416 4.766 4.350 -0.000 0.000 0.260 274 T C 0.057 174.720 174.700 -0.060 0.000 1.019 274 T CA 0.263 62.299 62.100 -0.107 0.000 0.921 274 T CB -0.147 68.662 68.868 -0.099 0.000 1.053 274 T HN 0.639 nan 8.240 nan 0.000 0.533 275 S N 0.014 115.667 115.700 -0.077 0.000 2.678 275 S HA 0.558 5.028 4.470 -0.000 0.000 0.290 275 S C -1.329 173.251 174.600 -0.035 0.000 1.047 275 S CA -0.556 57.632 58.200 -0.020 0.000 0.851 275 S CB 1.141 64.355 63.200 0.022 0.000 1.058 275 S HN 1.156 nan 8.310 nan 0.000 0.451 276 V N -2.052 117.860 119.914 -0.003 0.000 2.932 276 V HA 1.009 5.129 4.120 -0.000 0.000 0.307 276 V C -0.488 175.602 176.094 -0.007 0.000 1.147 276 V CA -0.441 61.836 62.300 -0.038 0.000 0.951 276 V CB 1.352 33.133 31.823 -0.069 0.000 1.031 276 V HN 1.254 nan 8.190 nan 0.000 0.426 277 S N 2.538 118.200 115.700 -0.064 0.000 2.543 277 S HA 0.785 5.255 4.470 -0.000 0.000 0.273 277 S C -1.385 173.168 174.600 -0.078 0.000 1.152 277 S CA -0.363 57.841 58.200 0.007 0.000 0.910 277 S CB 1.148 64.405 63.200 0.095 0.000 1.105 277 S HN 0.668 nan 8.310 nan 0.000 0.465 278 F N 2.822 122.793 119.950 0.034 0.000 2.371 278 F HA 0.453 4.980 4.527 -0.000 0.000 0.329 278 F C 1.399 177.173 175.800 -0.044 0.000 1.107 278 F CA -0.101 57.886 58.000 -0.022 0.000 1.137 278 F CB 1.304 40.246 39.000 -0.095 0.000 1.214 278 F HN 0.605 nan 8.300 nan 0.000 0.536 279 S N 1.669 117.474 115.700 0.175 0.000 2.617 279 S HA 0.145 4.615 4.470 -0.000 0.000 0.259 279 S C 1.256 175.861 174.600 0.009 0.000 1.301 279 S CA -0.658 57.581 58.200 0.065 0.000 0.984 279 S CB 0.751 63.981 63.200 0.050 0.000 0.954 279 S HN 0.772 nan 8.310 nan 0.000 0.572 280 K N 0.439 120.824 120.400 -0.027 0.000 2.063 280 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 280 K C 2.371 178.913 176.600 -0.097 0.000 1.048 280 K CA 1.708 57.959 56.287 -0.059 0.000 0.928 280 K CB -0.540 31.930 32.500 -0.051 0.000 0.713 280 K HN 0.790 nan 8.250 nan 0.000 0.442 281 S N -1.562 114.092 115.700 -0.077 0.000 2.395 281 S HA 0.048 4.518 4.470 -0.000 0.000 0.225 281 S C 1.488 175.956 174.600 -0.219 0.000 1.027 281 S CA 0.984 59.131 58.200 -0.088 0.000 0.965 281 S CB 0.254 63.445 63.200 -0.015 0.000 0.812 281 S HN 0.523 nan 8.310 nan 0.000 0.482 282 G N 1.067 109.733 108.800 -0.222 0.000 2.192 282 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.193 282 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.193 282 G C 0.833 175.808 174.900 0.124 0.000 0.999 282 G CA 0.373 45.200 45.100 -0.455 0.000 0.659 282 G HN 0.515 nan 8.290 nan 0.000 0.503 283 R N 0.327 120.919 120.500 0.154 0.000 2.092 283 R HA 0.234 4.574 4.340 -0.000 0.000 0.231 283 R C 1.121 177.562 176.300 0.236 0.000 1.119 283 R CA 1.160 57.387 56.100 0.212 0.000 0.970 283 R CB -0.308 30.071 30.300 0.132 0.000 0.864 283 R HN 0.442 nan 8.270 nan 0.000 0.440 284 L N 1.289 122.632 121.223 0.200 0.000 2.295 284 L HA 0.399 4.739 4.340 -0.000 0.000 0.285 284 L C -0.878 176.057 176.870 0.108 0.000 1.035 284 L CA -1.112 53.812 54.840 0.140 0.000 0.806 284 L CB 1.650 43.750 42.059 0.069 0.000 1.214 284 L HN 0.028 nan 8.230 nan 0.000 0.426 285 L N 4.604 125.818 121.223 -0.015 0.000 2.316 285 L HA 0.472 4.812 4.340 -0.000 0.000 0.280 285 L C -0.911 175.906 176.870 -0.090 0.000 1.006 285 L CA -0.174 54.494 54.840 -0.286 0.000 0.836 285 L CB 1.238 42.972 42.059 -0.543 0.000 1.221 285 L HN 0.385 nan 8.230 nan 0.000 0.418 286 L N 5.525 126.684 121.223 -0.106 0.000 2.264 286 L HA 0.768 5.108 4.340 -0.000 0.000 0.289 286 L C 0.185 177.062 176.870 0.012 0.000 1.044 286 L CA 0.062 54.886 54.840 -0.026 0.000 0.807 286 L CB 1.379 43.419 42.059 -0.033 0.000 1.192 286 L HN 0.699 nan 8.230 nan 0.000 0.425 287 A N 2.251 125.151 122.820 0.133 0.000 2.331 287 A HA 0.826 5.146 4.320 -0.000 0.000 0.320 287 A C 0.116 177.794 177.584 0.155 0.000 1.138 287 A CA -0.363 51.751 52.037 0.127 0.000 0.790 287 A CB 1.136 20.306 19.000 0.284 0.000 1.206 287 A HN 0.699 nan 8.150 nan 0.000 0.470 288 G N 0.626 109.417 108.800 -0.015 0.000 2.348 288 G HA2 0.557 4.517 3.960 -0.000 0.000 0.312 288 G HA3 0.557 4.517 3.960 -0.000 0.000 0.312 288 G C -1.113 173.717 174.900 -0.116 0.000 1.126 288 G CA -0.142 44.983 45.100 0.043 0.000 0.865 288 G HN 0.505 nan 8.290 nan 0.000 0.474 289 Y N 0.119 120.425 120.300 0.010 0.000 2.524 289 Y HA 0.274 4.824 4.550 -0.000 0.000 0.344 289 Y C 1.051 176.942 175.900 -0.014 0.000 1.012 289 Y CA -1.054 57.049 58.100 0.005 0.000 1.068 289 Y CB 2.314 40.783 38.460 0.015 0.000 1.249 289 Y HN 0.605 nan 8.280 nan 0.000 0.468 290 D N 0.493 120.951 120.400 0.097 0.000 2.310 290 D HA -0.155 4.485 4.640 -0.000 0.000 0.212 290 D C 0.837 177.172 176.300 0.059 0.000 0.965 290 D CA 1.222 55.232 54.000 0.017 0.000 0.879 290 D CB -0.075 40.708 40.800 -0.028 0.000 0.921 290 D HN 0.650 nan 8.370 nan 0.000 0.510 291 D N -1.019 119.399 120.400 0.029 0.000 2.344 291 D HA -0.070 4.570 4.640 -0.000 0.000 0.242 291 D C 0.634 176.809 176.300 -0.208 0.000 1.159 291 D CA -0.200 53.652 54.000 -0.247 0.000 0.859 291 D CB -1.248 39.440 40.800 -0.188 0.000 0.925 291 D HN 0.478 nan 8.370 nan 0.000 0.510 292 F N -2.538 117.436 119.950 0.041 0.000 2.590 292 F HA -0.289 4.238 4.527 -0.000 0.000 0.471 292 F C 0.065 175.928 175.800 0.105 0.000 0.551 292 F CA 0.141 58.186 58.000 0.075 0.000 1.228 292 F CB -1.383 37.676 39.000 0.098 0.000 1.862 292 F HN 0.103 nan 8.300 nan 0.000 0.271 293 N N 1.020 119.845 118.700 0.209 0.000 2.405 293 N HA 0.424 5.164 4.740 -0.000 0.000 0.299 293 N C -0.727 174.845 175.510 0.104 0.000 1.075 293 N CA -0.176 52.927 53.050 0.088 0.000 0.884 293 N CB 2.093 40.547 38.487 -0.054 0.000 1.194 293 N HN 0.236 nan 8.380 nan 0.000 0.491 294 C N 2.523 121.829 119.300 0.009 0.000 2.307 294 C HA 0.437 4.897 4.460 -0.000 0.000 0.340 294 C C 0.233 175.146 174.990 -0.127 0.000 1.275 294 C CA -0.738 58.286 59.018 0.011 0.000 1.811 294 C CB -1.632 26.051 27.740 -0.095 0.000 2.372 294 C HN 0.658 nan 8.230 nan 0.000 0.531 295 N N 2.457 121.109 118.700 -0.080 0.000 2.495 295 N HA 0.626 5.366 4.740 -0.000 0.000 0.280 295 N C -1.202 174.119 175.510 -0.315 0.000 1.168 295 N CA -0.568 52.284 53.050 -0.329 0.000 0.978 295 N CB 1.531 39.676 38.487 -0.571 0.000 1.191 295 N HN 0.576 nan 8.380 nan 0.000 0.497 296 V N 1.582 121.224 119.914 -0.454 0.000 2.376 296 V HA 0.334 4.454 4.120 -0.000 0.000 0.287 296 V C -1.037 174.833 176.094 -0.374 0.000 1.015 296 V CA -0.747 61.370 62.300 -0.305 0.000 0.834 296 V CB 0.242 31.942 31.823 -0.205 0.000 1.001 296 V HN 0.623 nan 8.190 nan 0.000 0.428 297 W N 1.790 123.030 121.300 -0.100 0.000 2.438 297 W HA 0.443 5.103 4.660 -0.000 0.000 0.324 297 W C 0.398 176.901 176.519 -0.026 0.000 1.119 297 W CA -0.478 56.823 57.345 -0.073 0.000 1.221 297 W CB 0.785 30.132 29.460 -0.189 0.000 1.253 297 W HN 0.447 nan 8.180 nan 0.000 0.555 298 D N 2.114 122.689 120.400 0.290 0.000 2.342 298 D HA 0.134 4.774 4.640 -0.000 0.000 0.260 298 D C 1.040 177.544 176.300 0.340 0.000 1.278 298 D CA 0.299 54.443 54.000 0.241 0.000 0.910 298 D CB 1.433 42.343 40.800 0.183 0.000 1.079 298 D HN 0.500 nan 8.370 nan 0.000 0.496 299 A N 4.448 127.458 122.820 0.316 0.000 1.972 299 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 299 A C 2.241 180.069 177.584 0.406 0.000 1.169 299 A CA 0.871 53.155 52.037 0.412 0.000 0.635 299 A CB -0.212 19.088 19.000 0.500 0.000 0.810 299 A HN 0.694 nan 8.150 nan 0.000 0.446 300 L N -1.331 120.054 121.223 0.270 0.000 2.127 300 L HA -0.039 4.301 4.340 -0.000 0.000 0.203 300 L C 2.253 179.192 176.870 0.115 0.000 1.080 300 L CA 1.244 56.182 54.840 0.163 0.000 0.768 300 L CB -0.192 41.944 42.059 0.128 0.000 0.924 300 L HN 0.260 nan 8.230 nan 0.000 0.444 301 K N -0.243 120.238 120.400 0.136 0.000 2.379 301 K HA 0.260 4.580 4.320 -0.000 0.000 0.194 301 K C 1.010 177.671 176.600 0.102 0.000 1.031 301 K CA 0.581 56.925 56.287 0.094 0.000 1.037 301 K CB 0.549 33.101 32.500 0.088 0.000 0.824 301 K HN 0.204 nan 8.250 nan 0.000 0.516 302 A N 1.957 124.891 122.820 0.190 0.000 2.887 302 A HA -0.166 4.154 4.320 -0.000 0.000 0.257 302 A C -0.539 177.246 177.584 0.335 0.000 1.372 302 A CA 1.137 53.294 52.037 0.200 0.000 0.879 302 A CB -1.832 17.092 19.000 -0.127 0.000 1.082 302 A HN 0.330 nan 8.150 nan 0.000 0.703 303 D N -0.904 119.690 120.400 0.323 0.000 2.229 303 D HA 0.452 5.092 4.640 -0.000 0.000 0.249 303 D C 0.542 177.008 176.300 0.276 0.000 1.027 303 D CA -0.421 53.733 54.000 0.256 0.000 0.923 303 D CB 0.804 41.671 40.800 0.111 0.000 1.174 303 D HN 0.485 nan 8.370 nan 0.000 0.443 304 R N 0.934 121.434 120.500 0.000 0.000 2.220 304 R HA 0.380 4.720 4.340 -0.000 0.000 0.340 304 R C 0.590 176.735 176.300 -0.259 0.000 1.076 304 R CA -0.266 55.594 56.100 -0.399 0.000 0.920 304 R CB 0.383 30.259 30.300 -0.707 0.000 1.062 304 R HN 0.458 nan 8.270 nan 0.000 0.469 305 A N 3.647 126.346 122.820 -0.202 0.000 1.898 305 A HA 0.189 4.509 4.320 -0.000 0.000 0.216 305 A C 0.976 178.460 177.584 -0.168 0.000 1.181 305 A CA 1.416 53.375 52.037 -0.131 0.000 0.620 305 A CB -0.169 18.785 19.000 -0.077 0.000 0.819 305 A HN 0.811 nan 8.150 nan 0.000 0.442 306 G N -3.307 105.348 108.800 -0.240 0.000 2.441 306 G HA2 0.473 4.433 3.960 -0.000 0.000 0.294 306 G HA3 0.473 4.433 3.960 -0.000 0.000 0.294 306 G C -1.761 172.970 174.900 -0.283 0.000 1.393 306 G CA 0.055 45.022 45.100 -0.221 0.000 0.796 306 G HN 0.580 nan 8.290 nan 0.000 0.494 307 V N 0.555 120.323 119.914 -0.243 0.000 2.588 307 V HA 0.503 4.623 4.120 -0.000 0.000 0.304 307 V C -0.055 175.863 176.094 -0.293 0.000 1.042 307 V CA -0.673 61.464 62.300 -0.270 0.000 0.877 307 V CB 1.621 33.308 31.823 -0.227 0.000 0.996 307 V HN 0.653 nan 8.190 nan 0.000 0.425 308 L N 4.325 125.293 121.223 -0.425 0.000 2.282 308 L HA 0.722 5.062 4.340 -0.000 0.000 0.287 308 L C 0.378 176.952 176.870 -0.492 0.000 1.075 308 L CA -0.160 54.202 54.840 -0.796 0.000 0.839 308 L CB 0.843 42.130 42.059 -1.286 0.000 1.219 308 L HN 0.775 nan 8.230 nan 0.000 0.434 309 A N 2.595 125.297 122.820 -0.196 0.000 2.363 309 A HA 0.733 5.053 4.320 -0.000 0.000 0.296 309 A C 0.532 178.279 177.584 0.272 0.000 1.237 309 A CA -0.181 51.892 52.037 0.061 0.000 0.773 309 A CB 1.031 20.048 19.000 0.028 0.000 1.153 309 A HN 0.812 nan 8.150 nan 0.000 0.473 310 G N 1.465 110.452 108.800 0.312 0.000 5.310 310 G HA2 0.277 4.236 3.960 -0.000 0.000 0.203 310 G HA3 0.277 4.236 3.960 -0.000 0.000 0.203 310 G C -0.494 174.393 174.900 -0.022 0.000 0.800 310 G CA -0.311 44.887 45.100 0.164 0.000 0.754 310 G HN 0.643 nan 8.290 nan 0.000 0.308 311 H N 0.417 119.615 119.070 0.214 0.000 2.492 311 H HA 0.338 4.894 4.556 -0.000 0.000 0.345 311 H C -0.263 175.080 175.328 0.024 0.000 1.136 311 H CA -0.543 55.583 56.048 0.129 0.000 1.202 311 H CB 2.469 32.322 29.762 0.150 0.000 1.524 311 H HN -0.018 nan 8.280 nan 0.000 0.506 312 D N 0.548 120.990 120.400 0.070 0.000 2.340 312 D HA 0.000 4.640 4.640 -0.000 0.000 0.220 312 D C 0.270 176.125 176.300 -0.741 0.000 1.039 312 D CA 0.773 54.686 54.000 -0.145 0.000 0.866 312 D CB 0.637 41.435 40.800 -0.003 0.000 0.913 312 D HN 0.338 nan 8.370 nan 0.000 0.523 313 N N -0.231 117.993 118.700 -0.794 0.000 2.934 313 N HA 0.111 4.851 4.740 -0.000 0.000 0.253 313 N C -1.067 174.148 175.510 -0.491 0.000 1.466 313 N CA -0.699 51.708 53.050 -1.071 0.000 0.858 313 N CB 1.771 40.091 38.487 -0.279 0.000 1.459 313 N HN -0.213 nan 8.380 nan 0.000 0.532 314 R N 0.835 121.202 120.500 -0.221 0.000 2.489 314 R HA -0.037 4.303 4.340 -0.000 0.000 0.287 314 R C -0.705 175.455 176.300 -0.234 0.000 0.902 314 R CA 0.269 56.250 56.100 -0.199 0.000 1.136 314 R CB -0.093 29.709 30.300 -0.831 0.000 0.872 314 R HN 0.237 nan 8.270 nan 0.000 0.421 315 V N 5.781 125.650 119.914 -0.074 0.000 2.397 315 V HA -0.035 4.085 4.120 -0.000 0.000 0.262 315 V C 1.314 177.341 176.094 -0.111 0.000 1.047 315 V CA 0.839 63.086 62.300 -0.089 0.000 1.003 315 V CB 0.936 32.791 31.823 0.054 0.000 1.037 315 V HN 0.961 nan 8.190 nan 0.000 0.480 316 S N 2.653 118.290 115.700 -0.104 0.000 2.575 316 S HA 0.171 4.641 4.470 -0.000 0.000 0.215 316 S C 0.415 175.051 174.600 0.060 0.000 0.966 316 S CA 0.109 58.294 58.200 -0.025 0.000 0.911 316 S CB -0.337 62.958 63.200 0.158 0.000 0.780 316 S HN 1.021 nan 8.310 nan 0.000 0.514 317 C N -0.445 118.886 119.300 0.052 0.000 3.068 317 C HA 0.776 5.236 4.460 -0.000 0.000 0.344 317 C C -1.531 173.525 174.990 0.111 0.000 1.223 317 C CA -1.380 57.693 59.018 0.091 0.000 1.153 317 C CB 0.331 28.143 27.740 0.119 0.000 1.396 317 C HN 0.666 nan 8.230 nan 0.000 0.485 318 L N -0.448 120.860 121.223 0.143 0.000 2.933 318 L HA 1.144 5.484 4.340 -0.000 0.000 0.271 318 L C -0.254 176.763 176.870 0.245 0.000 1.071 318 L CA -0.073 54.880 54.840 0.188 0.000 0.938 318 L CB 0.875 43.022 42.059 0.148 0.000 1.534 318 L HN 2.316 nan 8.230 nan 0.000 0.396 319 G N -0.530 108.459 108.800 0.315 0.000 2.433 319 G HA2 0.545 4.505 3.960 -0.000 0.000 0.306 319 G HA3 0.545 4.505 3.960 -0.000 0.000 0.306 319 G C -1.762 173.372 174.900 0.390 0.000 1.627 319 G CA -0.382 44.946 45.100 0.379 0.000 0.893 319 G HN 0.639 nan 8.290 nan 0.000 0.648 320 V N 1.454 121.465 119.914 0.161 0.000 2.785 320 V HA 0.652 4.772 4.120 -0.000 0.000 0.300 320 V C 1.367 177.236 176.094 -0.375 0.000 1.062 320 V CA 0.021 62.287 62.300 -0.057 0.000 1.029 320 V CB 1.543 33.351 31.823 -0.026 0.000 1.024 320 V HN 1.133 nan 8.190 nan 0.000 0.477 321 T N -0.179 113.914 114.554 -0.769 0.000 2.802 321 T HA 0.083 4.433 4.350 -0.000 0.000 0.305 321 T C 0.704 175.182 174.700 -0.369 0.000 1.053 321 T CA -0.340 61.224 62.100 -0.894 0.000 1.058 321 T CB 0.502 68.785 68.868 -0.974 0.000 0.988 321 T HN 0.627 nan 8.240 nan 0.000 0.539 322 D N 0.953 121.202 120.400 -0.253 0.000 2.104 322 D HA -0.104 4.536 4.640 -0.000 0.000 0.194 322 D C 1.718 177.947 176.300 -0.118 0.000 0.994 322 D CA 1.663 55.587 54.000 -0.127 0.000 0.830 322 D CB -0.288 40.464 40.800 -0.081 0.000 0.959 322 D HN 0.881 nan 8.370 nan 0.000 0.452 323 D N -0.977 119.340 120.400 -0.138 0.000 2.349 323 D HA 0.077 4.717 4.640 -0.000 0.000 0.224 323 D C 1.489 177.728 176.300 -0.103 0.000 1.029 323 D CA 0.816 54.758 54.000 -0.097 0.000 0.879 323 D CB -0.371 40.387 40.800 -0.070 0.000 0.906 323 D HN 0.240 nan 8.370 nan 0.000 0.528 324 G N 0.471 109.187 108.800 -0.140 0.000 2.175 324 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.265 324 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.265 324 G C 1.094 175.937 174.900 -0.094 0.000 0.979 324 G CA 0.701 45.736 45.100 -0.109 0.000 0.663 324 G HN 0.271 nan 8.290 nan 0.000 0.533 325 M N -0.206 119.324 119.600 -0.116 0.000 2.175 325 M HA 0.319 4.799 4.480 -0.000 0.000 0.264 325 M C 1.423 177.693 176.300 -0.049 0.000 1.063 325 M CA 1.879 57.134 55.300 -0.074 0.000 1.119 325 M CB -0.850 31.710 32.600 -0.068 0.000 1.377 325 M HN 1.055 nan 8.290 nan 0.000 0.415 326 A N -0.743 122.023 122.820 -0.089 0.000 2.587 326 A HA 0.661 4.981 4.320 -0.000 0.000 0.293 326 A C -1.068 176.536 177.584 0.032 0.000 1.087 326 A CA -0.681 51.367 52.037 0.019 0.000 0.692 326 A CB 1.627 20.691 19.000 0.107 0.000 1.291 326 A HN -0.044 nan 8.150 nan 0.000 0.407 327 V N 0.405 120.442 119.914 0.205 0.000 2.667 327 V HA 0.775 4.895 4.120 -0.000 0.000 0.308 327 V C 0.339 176.741 176.094 0.514 0.000 1.048 327 V CA 0.057 62.529 62.300 0.287 0.000 0.928 327 V CB 1.760 33.697 31.823 0.191 0.000 1.004 327 V HN 1.499 nan 8.190 nan 0.000 0.444 328 A N 2.555 125.735 122.820 0.599 0.000 2.343 328 A HA 0.814 5.134 4.320 -0.000 0.000 0.316 328 A C -0.116 177.714 177.584 0.410 0.000 1.104 328 A CA -0.423 51.924 52.037 0.517 0.000 0.768 328 A CB 1.379 20.612 19.000 0.389 0.000 1.213 328 A HN 0.916 nan 8.150 nan 0.000 0.456 329 T N -0.078 114.759 114.554 0.472 0.000 2.807 329 T HA 0.732 5.082 4.350 -0.000 0.000 0.279 329 T C 0.096 174.985 174.700 0.315 0.000 0.993 329 T CA -0.120 62.229 62.100 0.414 0.000 0.970 329 T CB 1.627 70.867 68.868 0.621 0.000 0.950 329 T HN 1.233 nan 8.240 nan 0.000 0.441 330 G N 0.771 109.644 108.800 0.123 0.000 2.461 330 G HA2 0.594 4.554 3.960 -0.000 0.000 0.323 330 G HA3 0.594 4.554 3.960 -0.000 0.000 0.323 330 G C -0.870 173.952 174.900 -0.129 0.000 1.229 330 G CA -0.722 44.386 45.100 0.014 0.000 0.941 330 G HN 0.964 nan 8.290 nan 0.000 0.477 331 S N 0.543 116.118 115.700 -0.209 0.000 2.627 331 S HA 0.463 4.933 4.470 -0.000 0.000 0.283 331 S C -0.158 174.467 174.600 0.042 0.000 1.127 331 S CA -0.727 57.333 58.200 -0.234 0.000 0.863 331 S CB 0.933 63.723 63.200 -0.684 0.000 1.121 331 S HN 0.500 nan 8.310 nan 0.000 0.479 332 W N 1.771 122.958 121.300 -0.190 0.000 2.699 332 W HA 0.088 4.748 4.660 -0.000 0.000 0.249 332 W C 1.606 178.024 176.519 -0.169 0.000 1.280 332 W CA 0.741 57.976 57.345 -0.182 0.000 1.345 332 W CB -0.775 28.614 29.460 -0.118 0.000 1.128 332 W HN 0.885 nan 8.180 nan 0.000 0.642 333 D N -0.606 119.844 120.400 0.083 0.000 2.371 333 D HA -0.123 4.517 4.640 -0.000 0.000 0.221 333 D C 1.382 177.620 176.300 -0.104 0.000 0.986 333 D CA 1.448 55.499 54.000 0.085 0.000 0.899 333 D CB -0.549 40.409 40.800 0.262 0.000 0.902 333 D HN 0.111 nan 8.370 nan 0.000 0.530 334 S N -3.024 112.572 115.700 -0.174 0.000 2.417 334 S HA -0.167 4.303 4.470 -0.000 0.000 0.260 334 S C -0.213 174.142 174.600 -0.409 0.000 1.333 334 S CA -0.009 57.977 58.200 -0.355 0.000 1.219 334 S CB -2.810 60.096 63.200 -0.489 0.000 1.510 334 S HN 0.230 nan 8.310 nan 0.000 0.656 335 F N 1.726 121.720 119.950 0.074 0.000 2.450 335 F HA 0.825 5.352 4.527 -0.000 0.000 0.332 335 F C 0.483 176.326 175.800 0.072 0.000 1.093 335 F CA -1.152 56.886 58.000 0.064 0.000 1.003 335 F CB 0.945 39.985 39.000 0.067 0.000 1.151 335 F HN 0.106 nan 8.300 nan 0.000 0.474 336 L N 2.477 123.769 121.223 0.116 0.000 2.399 336 L HA 0.522 4.862 4.340 -0.000 0.000 0.265 336 L C -0.438 176.460 176.870 0.047 0.000 1.089 336 L CA -0.383 54.486 54.840 0.047 0.000 0.802 336 L CB 1.063 42.994 42.059 -0.214 0.000 1.180 336 L HN 0.532 nan 8.230 nan 0.000 0.454 337 K N 2.350 122.814 120.400 0.106 0.000 2.513 337 K HA 0.522 4.842 4.320 -0.000 0.000 0.251 337 K C -1.514 175.049 176.600 -0.061 0.000 0.939 337 K CA -0.754 55.463 56.287 -0.116 0.000 0.793 337 K CB 2.261 34.563 32.500 -0.330 0.000 1.241 337 K HN 0.257 nan 8.250 nan 0.000 0.431 338 I N 2.418 122.900 120.570 -0.147 0.000 2.365 338 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 338 I C -0.581 175.487 176.117 -0.081 0.000 1.004 338 I CA -0.585 60.750 61.300 0.057 0.000 1.311 338 I CB 0.228 38.305 38.000 0.127 0.000 1.401 338 I HN 0.497 nan 8.210 nan 0.000 0.491 339 W N 6.017 127.370 121.300 0.089 0.000 2.689 339 W HA 0.529 5.189 4.660 -0.000 0.000 0.340 339 W C 0.049 176.592 176.519 0.039 0.000 1.060 339 W CA -0.323 57.048 57.345 0.044 0.000 1.218 339 W CB 1.166 30.648 29.460 0.036 0.000 1.410 339 W HN 0.625 nan 8.180 nan 0.000 0.528 340 N N 0.000 118.848 118.700 0.247 0.000 1.763 340 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 340 N CA 0.000 53.143 53.050 0.155 0.000 0.885 340 N CB 0.000 38.539 38.487 0.087 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667